# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_1oRR_23
_database_code_depnum_ccdc_archive 'CCDC 1938354'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          271.2-272.4
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0021 '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'
N N 0.0084 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1472 0.1523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0220 0.0131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3940(9)
_cell_length_b                   14.5843(5)
_cell_length_c                   19.4720(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.233(4)
_cell_angle_gamma                90
_cell_volume                     3361.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18971
_cell_measurement_theta_min      1.205
_cell_measurement_theta_max      27.969

_exptl_crystal_description       thin
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.007
_exptl_absorpt_coefficient_mu    0.285
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.78229
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            18971
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.205
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_full        27.969
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_point_group_measured_fraction_full 0.814
_reflns_number_total             9876
_reflns_number_gt                4731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_max     0.615
_reflns_Friedel_fraction_full    0.615

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0809P)²+0.7353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1286 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9876
_refine_ls_number_parameters     823
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2467
_refine_ls_wR_factor_gt          0.1738
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.8061(3) 1.2037(2) 0.42100(19) 0.0757(11) Uani 1 1 d . . . . .
S2 S 0.6358(3) 1.2501(3) 0.6638(2) 0.0887(13) Uani 1 1 d . . . . .
O1 O 0.7144(7) 1.1578(5) 0.2683(4) 0.063(2) Uani 1 1 d . . . . .
O2 O 0.7481(7) 1.2144(6) 0.8175(4) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.5904(7) 1.2755(6) 0.2353(5) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.5617 1.3253 0.2484 0.057 Uiso 1 1 calc R U . . .
N2 N 0.8693(8) 1.3333(7) 0.8394(5) 0.060(3) Uani 1 1 d . . . . .
H2 H 0.8965 1.3801 0.8213 0.072 Uiso 1 1 calc R U . . .
C1 C 0.4737(12) 1.3148(8) 0.1159(6) 0.067(4) Uani 1 1 d . . . . .
H1A H 0.4113 1.3285 0.1356 0.101 Uiso 1 1 calc R U . . .
H1B H 0.4431 1.2936 0.0662 0.101 Uiso 1 1 calc R U . . .
H1C H 0.5187 1.3703 0.1170 0.101 Uiso 1 1 calc R U . . .
C2 C 0.5473(11) 1.2410(8) 0.1604(6) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.6135 1.2319 0.1417 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6734(10) 1.2299(8) 0.2826(7) 0.054(3) Uani 1 1 d . . . . .
C4 C 0.7145(9) 1.2693(7) 0.3557(6) 0.052(3) Uani 1 1 d . . . . .
C5 C 0.6977(9) 1.3525(7) 0.3814(6) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.6540 1.3997 0.3525 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7527(11) 1.3618(7) 0.4567(6) 0.060(3) Uani 1 1 d . . . . .
C7 C 0.8180(12) 1.2866(8) 0.4862(7) 0.075(4) Uani 1 1 d . . . . .
C8 C 0.8906(14) 1.2688(10) 0.5613(8) 0.098(5) Uani 1 1 d . . . . .
H8A H 0.9238 1.3266 0.5834 0.147 Uiso 1 1 calc R U . . .
H8B H 0.9510 1.2260 0.5603 0.147 Uiso 1 1 calc R U . . .
H8C H 0.8446 1.2421 0.5894 0.147 Uiso 1 1 calc R U . . .
C9 C 0.7445(11) 1.4451(8) 0.4954(7) 0.067(4) Uani 1 1 d . . . . .
C10 C 0.7467(17) 1.5355(9) 0.4603(8) 0.086(5) Uani 1 1 d . . . . .
C11 C 0.7590(16) 1.6061(9) 0.5189(8) 0.088(5) Uani 1 1 d . . . . .
C12 C 0.7279(16) 1.5558(10) 0.5804(9) 0.088(5) Uani 1 1 d . . . . .
C13 C 0.7302(10) 1.4566(8) 0.5616(7) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.5467(14) 1.3019(12) 0.5189(8) 0.106(6) Uani 1 1 d . . . . .
H14A H 0.5306 1.3592 0.4914 0.159 Uiso 1 1 calc R U . . .
H14B H 0.4768 1.2781 0.5259 0.159 Uiso 1 1 calc R U . . .
H14C H 0.5775 1.2568 0.4924 0.159 Uiso 1 1 calc R U . . .
C15 C 0.6315(12) 1.3199(9) 0.5910(7) 0.076(4) Uani 1 1 d . . . . .
C16 C 0.7117(10) 1.3882(8) 0.6106(7) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.7719(10) 1.3820(8) 0.6847(6) 0.057(3) Uani 1 1 d . . . . .
H17 H 0.8275 1.4257 0.7081 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7449(10) 1.3102(7) 0.7195(7) 0.055(3) Uani 1 1 d . . . . .
C19 C 0.7872(10) 1.2815(8) 0.7955(7) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.9153(11) 1.3135(9) 0.9180(7) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.8630 1.2698 0.9318 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9169(12) 1.4024(10) 0.9585(8) 0.086(4) Uani 1 1 d . . . . .
H21A H 0.9473 1.3911 1.0103 0.129 Uiso 1 1 calc R U . . .
H21B H 0.8398 1.4265 0.9478 0.129 Uiso 1 1 calc R U . . .
H21C H 0.9646 1.4472 0.9437 0.129 Uiso 1 1 calc R U . . .
C101 C 0.4873(10) 1.1494(8) 0.1565(6) 0.055(3) Uani 1 1 d . . . . .
C102 C 0.4940(11) 1.0869(9) 0.1039(8) 0.073(4) Uani 1 1 d . . . . .
H102 H 0.5353 1.1023 0.0715 0.088 Uiso 1 1 calc R U . . .
C103 C 0.4405(15) 1.0021(10) 0.0984(9) 0.092(5) Uani 1 1 d . . . . .
H103 H 0.4434 0.9607 0.0612 0.111 Uiso 1 1 calc R U . . .
C104 C 0.3848(14) 0.9785(12) 0.1455(12) 0.096(5) Uani 1 1 d . . . . .
H104 H 0.3517 0.9194 0.1434 0.115 Uiso 1 1 calc R U . . .
C105 C 0.3764(12) 1.0405(12) 0.1965(10) 0.089(5) Uani 1 1 d . . . . .
H105 H 0.3343 1.0241 0.2282 0.107 Uiso 1 1 calc R U . . .
C106 C 0.4264(12) 1.1254(10) 0.2037(8) 0.080(4) Uani 1 1 d . . . . .
H106 H 0.4196 1.1668 0.2399 0.096 Uiso 1 1 calc R U . . .
C201 C 1.0284(11) 1.2700(8) 0.9344(6) 0.058(3) Uani 1 1 d . . . . .
C202 C 1.0487(15) 1.1845(9) 0.9658(7) 0.083(4) Uani 1 1 d . . . . .
H202 H 0.9884 1.1516 0.9752 0.100 Uiso 1 1 calc R U . . .
C203 C 1.1561(18) 1.1455(12) 0.9840(8) 0.097(5) Uani 1 1 d . . . . .
H203 H 1.1689 1.0869 1.0063 0.116 Uiso 1 1 calc R U . . .
C204 C 1.2437(16) 1.1917(13) 0.9696(8) 0.088(5) Uani 1 1 d . . . . .
H204 H 1.3166 1.1647 0.9804 0.105 Uiso 1 1 calc R U . . .
C205 C 1.2246(14) 1.2762(12) 0.9400(8) 0.088(4) Uani 1 1 d . . . . .
H205 H 1.2854 1.3094 0.9316 0.105 Uiso 1 1 calc R U . . .
C206 C 1.1177(12) 1.3155(10) 0.9215(7) 0.074(4) Uani 1 1 d . . . . .
H206 H 1.1062 1.3744 0.8997 0.089 Uiso 1 1 calc R U . . .
F1 F 0.8298(13) 1.5443(6) 0.4288(6) 0.146(5) Uani 1 1 d . . . . .
F2 F 0.6505(12) 1.5537(6) 0.4086(5) 0.150(5) Uani 1 1 d . . . . .
F3 F 0.8683(11) 1.6305(7) 0.5458(5) 0.127(3) Uani 1 1 d . . . . .
F4 F 0.7017(10) 1.6819(6) 0.4994(4) 0.126(4) Uani 1 1 d . . . . .
F5 F 0.7931(10) 1.5768(6) 0.6459(4) 0.125(4) Uani 1 1 d . . . . .
F6 F 0.6240(12) 1.5834(7) 0.5804(6) 0.136(4) Uani 1 1 d . . . . .
S3 S 0.6165(3) 0.8924(2) 0.67476(16) 0.0590(9) Uani 1 1 d . . . . .
S4 S 0.9209(3) 0.6485(2) 0.83462(19) 0.0723(10) Uani 1 1 d . . . . .
O3 O 0.4589(7) 0.9663(5) 0.7556(4) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.5657(8) 1.0908(6) 0.7997(5) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.6223 1.1252 0.7964 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4180(10) 1.1979(9) 0.8065(7) 0.069(3) Uani 1 1 d . . . . .
H22A H 0.4621 1.2502 0.7980 0.104 Uiso 1 1 calc R U . . .
H22B H 0.3699 1.2178 0.8356 0.104 Uiso 1 1 calc R U . . .
H22C H 0.3707 1.1740 0.7603 0.104 Uiso 1 1 calc R U . . .
C23 C 0.4974(10) 1.1234(7) 0.8460(6) 0.052(3) Uani 1 1 d . . . . .
H23 H 0.4511 1.0710 0.8547 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5459(10) 1.0116(7) 0.7625(6) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.6392(11) 0.9803(7) 0.7366(6) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.7519(9) 1.0071(8) 0.7567(6) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.7809 1.0579 0.7871 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8172(9) 0.9509(8) 0.7272(6) 0.047(3) Uani 1 1 d . . . . .
C28 C 0.7565(9) 0.8868(8) 0.6795(7) 0.055(3) Uani 1 1 d . . . . .
C29 C 0.7979(12) 0.8149(9) 0.6364(7) 0.070(4) Uani 1 1 d . . . . .
H29A H 0.8723 0.8327 0.6329 0.105 Uiso 1 1 calc R U . . .
H29B H 0.7444 0.8103 0.5881 0.105 Uiso 1 1 calc R U . . .
H29C H 0.8036 0.7554 0.6607 0.105 Uiso 1 1 calc R U . . .
C30 C 0.9417(11) 0.9561(8) 0.7483(7) 0.056(3) Uani 1 1 d . . . . .
C31 C 1.0007(13) 1.0423(9) 0.7458(9) 0.074(4) Uani 1 1 d . . . . .
C32 C 1.1285(12) 1.0230(8) 0.7700(9) 0.068(4) Uani 1 1 d . . . . .
C34 C 1.0151(10) 0.8889(8) 0.7747(6) 0.056(3) Uani 1 1 d . . . . .
C35 C 0.8548(11) 0.8225(9) 0.8660(7) 0.069(4) Uani 1 1 d . . . . .
H35A H 0.8914 0.8820 0.8800 0.104 Uiso 1 1 calc R U . . .
H35B H 0.8482 0.7904 0.9088 0.104 Uiso 1 1 calc R U . . .
H35C H 0.7794 0.8319 0.8322 0.104 Uiso 1 1 calc R U . . .
C36 C 0.9256(11) 0.7651(9) 0.8300(7) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.9961(10) 0.7941(8) 0.7904(6) 0.053(3) Uani 1 1 d . . . . .
C38 C 1.0479(10) 0.7176(8) 0.7670(6) 0.059(3) Uani 1 1 d . . . . .
H38 H 1.1012 0.7241 0.7409 0.070 Uiso 1 1 calc R U . . .
C39 C 1.0155(9) 0.6370(8) 0.7850(7) 0.056(3) Uani 1 1 d . . . . .
C301 C 0.5811(10) 1.1512(9) 0.9178(6) 0.058(3) Uani 1 1 d . . . . .
C302 C 0.6564(12) 1.0828(10) 0.9548(8) 0.074(4) Uani 1 1 d . . . . .
H302 H 0.6508 1.0215 0.9375 0.089 Uiso 1 1 calc R U . . .
C303 C 0.7405(12) 1.1085(13) 1.0184(8) 0.084(5) Uani 1 1 d . . . . .
H303 H 0.7933 1.0639 1.0438 0.101 Uiso 1 1 calc R U . . .
C304 C 0.7473(13) 1.1945(15) 1.0438(8) 0.084(4) Uani 1 1 d . . . . .
H304 H 0.8033 1.2100 1.0873 0.100 Uiso 1 1 calc R U . . .
C305 C 0.6748(14) 1.2585(12) 1.0075(8) 0.084(4) Uani 1 1 d . . . . .
H305 H 0.6819 1.3195 1.0255 0.101 Uiso 1 1 calc R U . . .
C306 C 0.5877(11) 1.2383(9) 0.9430(6) 0.063(3) Uani 1 1 d . . . . .
H306 H 0.5361 1.2841 0.9186 0.075 Uiso 1 1 calc R U . . .
O4A O 1.0009(12) 0.4706(10) 0.7778(9) 0.068(5) Uiso 0.664(14) 1 d . . P A 1
N4A N 1.1191(12) 0.5324(11) 0.7252(10) 0.051(5) Uiso 0.664(14) 1 d . . P A 1
H4A H 1.1449 0.5834 0.7117 0.061 Uiso 0.664(14) 1 calc R U P A 1
C40A C 1.0512(16) 0.5389(12) 0.7625(10) 0.036(5) Uiso 0.664(14) 1 d . . P A 1
C41A C 1.157(2) 0.4457(17) 0.7033(14) 0.076(7) Uiso 0.664(14) 1 d . . P A 1
H41A H 1.0955 0.3987 0.6952 0.091 Uiso 0.664(14) 1 calc R U P A 1
C42A C 1.259(3) 0.417(2) 0.7651(18) 0.122(11) Uiso 0.664(14) 1 d . . P A 1
H42A H 1.2729 0.3510 0.7610 0.183 Uiso 0.664(14) 1 calc R U P A 1
H42B H 1.2438 0.4285 0.8109 0.183 Uiso 0.664(14) 1 calc R U P A 1
H42C H 1.3252 0.4516 0.7630 0.183 Uiso 0.664(14) 1 calc R U P A 1
C401 C 1.1902(18) 0.4595(12) 0.6355(9) 0.120(5) Uani 0.664(14) 1 d G . P A 1
C402 C 1.1078(13) 0.4667(12) 0.5694(12) 0.120(5) Uani 0.664(14) 1 d G . P A 1
H402 H 1.0302 0.4629 0.5668 0.145 Uiso 0.664(14) 1 calc R U P A 1
C403 C 1.1390(15) 0.4795(12) 0.5071(9) 0.120(5) Uani 0.664(14) 1 d G . P A 1
H403 H 1.0827 0.4844 0.4619 0.145 Uiso 0.664(14) 1 calc R U P A 1
C404 C 1.2526(18) 0.4851(11) 0.5109(9) 0.120(5) Uani 0.664(14) 1 d G . P A 1
H404 H 1.2739 0.4938 0.4684 0.145 Uiso 0.664(14) 1 calc R U P A 1
C405 C 1.3350(13) 0.4779(10) 0.5771(12) 0.120(5) Uani 0.664(14) 1 d G . P A 1
H405 H 1.4126 0.4817 0.5797 0.145 Uiso 0.664(14) 1 calc R U P A 1
C406 C 1.3038(16) 0.4651(11) 0.6393(9) 0.120(5) Uani 0.664(14) 1 d G . P A 1
H406 H 1.3601 0.4601 0.6845 0.145 Uiso 0.664(14) 1 calc R U P A 1
O4B O 0.9857(18) 0.4841(16) 0.8052(13) 0.039(7) Uiso 0.336(14) 1 d . . P A 2
N4B N 1.122(3) 0.530(2) 0.7594(19) 0.044(8) Uiso 0.336(14) 1 d . . P A 2
H4B H 1.1573 0.5778 0.7484 0.053 Uiso 0.336(14) 1 calc R U P A 2
C40B C 1.030(3) 0.553(3) 0.787(2) 0.041(10) Uiso 0.336(14) 1 d . . P A 2
C41B C 1.166(4) 0.441(3) 0.746(3) 0.071(12) Uiso 0.336(14) 1 d . . P A 2
H41B H 1.1267 0.3945 0.7685 0.086 Uiso 0.336(14) 1 calc R U P A 2
C42B C 1.294(4) 0.444(3) 0.798(2) 0.071(12) Uiso 0.336(14) 1 d . . P A 2
H42D H 1.3251 0.3816 0.8048 0.106 Uiso 0.336(14) 1 calc R U P A 2
H42E H 1.2946 0.4692 0.8450 0.106 Uiso 0.336(14) 1 calc R U P A 2
H42F H 1.3394 0.4826 0.7766 0.106 Uiso 0.336(14) 1 calc R U P A 2
C411 C 1.140(5) 0.417(3) 0.6750(19) 0.157(14) Uani 0.336(14) 1 d G . P A 2
C412 C 1.098(5) 0.472(2) 0.614(3) 0.157(14) Uani 0.336(14) 1 d G . P A 2
H412 H 1.0809 0.5343 0.6192 0.188 Uiso 0.336(14) 1 calc R U P A 2
C413 C 1.081(4) 0.434(3) 0.546(2) 0.157(14) Uani 0.336(14) 1 d G . P A 2
H413 H 1.0522 0.4712 0.5047 0.188 Uiso 0.336(14) 1 calc R U P A 2
C414 C 1.106(4) 0.342(3) 0.5389(18) 0.157(14) Uani 0.336(14) 1 d G . P A 2
H414 H 1.0940 0.3167 0.4925 0.188 Uiso 0.336(14) 1 calc R U P A 2
C415 C 1.148(4) 0.288(2) 0.600(2) 0.157(14) Uani 0.336(14) 1 d G . P A 2
H415 H 1.1645 0.2253 0.5947 0.188 Uiso 0.336(14) 1 calc R U P A 2
C416 C 1.165(4) 0.326(3) 0.6677(19) 0.157(14) Uani 0.336(14) 1 d G . P A 2
H416 H 1.1932 0.2884 0.7092 0.188 Uiso 0.336(14) 1 calc R U P A 2
F7A F 0.9621(13) 1.0919(10) 0.6876(11) 0.077(3) Uani 0.589(14) 1 d . . P B 3
F8A F 0.9906(13) 1.1010(10) 0.8042(10) 0.077(3) Uani 0.589(14) 1 d . . P B 3
F9A F 1.1569(17) 1.0141(14) 0.7057(10) 0.089(5) Uani 0.589(14) 1 d . . P B 3
F10A F 1.1993(15) 1.0808(10) 0.8111(12) 0.081(6) Uani 0.589(14) 1 d . . P B 3
F11A F 1.2174(16) 0.8742(12) 0.7862(17) 0.086(7) Uani 0.589(14) 1 d . . P B 3
F12A F 1.1750(12) 0.9366(11) 0.8765(8) 0.079(5) Uani 0.589(14) 1 d . . P B 3
C33A C 1.140(3) 0.9255(18) 0.802(2) 0.053(7) Uiso 0.589(14) 1 d . . P B 3
F7B F 0.977(2) 1.0598(16) 0.6630(15) 0.077(3) Uani 0.411(14) 1 d . . P B 4
F8B F 0.9588(18) 1.1222(15) 0.7631(15) 0.077(3) Uani 0.411(14) 1 d . . P B 4
F9B F 1.186(2) 1.0670(18) 0.7310(19) 0.093(9) Uani 0.411(14) 1 d . . P B 4
F10B F 1.150(2) 1.058(2) 0.8337(15) 0.100(9) Uani 0.411(14) 1 d . . P B 4
F11B F 1.1596(19) 0.8885(13) 0.7170(16) 0.082(7) Uani 0.411(14) 1 d . . P B 4
F12B F 1.208(2) 0.893(2) 0.833(2) 0.091(10) Uani 0.411(14) 1 d . . P B 4
C33B C 1.129(4) 0.923(3) 0.769(3) 0.076(15) Uiso 0.411(14) 1 d . . P B 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.723(11) . ?
S1 C7 1.728(13) . ?
S2 C18 1.704(12) . ?
S2 C15 1.733(13) . ?
O1 C3 1.235(12) . ?
O2 C19 1.225(13) . ?
N1 C3 1.337(14) . ?
N1 C2 1.484(14) . ?
N1 H1 0.8800 . ?
N2 C19 1.350(14) . ?
N2 C20 1.495(15) . ?
N2 H2 0.8800 . ?
C1 C2 1.508(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.520(16) . ?
C2 H2A 1.0000 . ?
C3 C4 1.478(15) . ?
C4 C5 1.352(14) . ?
C5 C6 1.429(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(15) . ?
C6 C9 1.449(16) . ?
C7 C8 1.495(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.363(17) . ?
C9 C10 1.489(19) . ?
C10 F2 1.339(17) . ?
C10 F1 1.35(2) . ?
C10 C11 1.511(19) . ?
C11 F4 1.308(15) . ?
C11 F3 1.348(18) . ?
C11 C12 1.55(2) . ?
C12 F5 1.328(16) . ?
C12 F6 1.349(19) . ?
C12 C13 1.495(18) . ?
C13 C16 1.445(17) . ?
C14 C15 1.507(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.379(16) . ?
C16 C17 1.418(16) . ?
C17 C18 1.343(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.475(16) . ?
C20 C201 1.485(18) . ?
C20 C21 1.515(18) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.392(17) . ?
C101 C106 1.397(18) . ?
C102 C103 1.39(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.35(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.37(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.37(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.376(18) . ?
C201 C202 1.379(18) . ?
C202 C203 1.39(2) . ?
C202 H202 0.9500 . ?
C203 C204 1.38(2) . ?
C203 H203 0.9500 . ?
C204 C205 1.35(2) . ?
C204 H204 0.9500 . ?
C205 C206 1.389(19) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.712(11) . ?
S3 C25 1.724(11) . ?
S4 C36 1.705(14) . ?
S4 C39 1.734(13) . ?
O3 C24 1.238(13) . ?
N3 C24 1.347(13) . ?
N3 C23 1.485(14) . ?
N3 H3 0.8800 . ?
C22 C23 1.514(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.528(16) . ?
C23 H23 1.0000 . ?
C24 C25 1.464(16) . ?
C25 C26 1.390(16) . ?
C26 C27 1.391(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(15) . ?
C27 C30 1.477(16) . ?
C28 C29 1.523(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.333(16) . ?
C30 C31 1.461(17) . ?
C31 F7A 1.31(2) . ?
C31 F8B 1.36(3) . ?
C31 F8A 1.46(2) . ?
C31 C32 1.54(2) . ?
C31 F7B 1.57(3) . ?
C32 F10B 1.30(3) . ?
C32 F10A 1.31(2) . ?
C32 F9B 1.34(3) . ?
C32 F9A 1.40(2) . ?
C32 C33B 1.45(5) . ?
C32 C33A 1.54(3) . ?
C34 C37 1.450(15) . ?
C34 C33B 1.53(5) . ?
C34 C33A 1.58(3) . ?
C35 C36 1.524(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.392(17) . ?
C37 C38 1.427(16) . ?
C38 C39 1.324(15) . ?
C38 H38 0.9500 . ?
C39 C40B 1.24(4) . ?
C39 C40A 1.60(2) . ?
C301 C306 1.356(16) . ?
C301 C302 1.409(17) . ?
C302 C303 1.41(2) . ?
C302 H302 0.9500 . ?
C303 C304 1.34(2) . ?
C303 H303 0.9500 . ?
C304 C305 1.34(2) . ?
C304 H304 0.9500 . ?
C305 C306 1.423(19) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.26(2) . ?
N4A C40A 1.27(3) . ?
N4A C41A 1.46(3) . ?
N4A H4A 0.8800 . ?
C41A C401 1.51(3) . ?
C41A C42A 1.52(4) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.24(4) . ?
N4B C40B 1.43(5) . ?
N4B C41B 1.47(5) . ?
N4B H4B 0.8800 . ?
C41B C411 1.37(6) . ?
C41B C42B 1.60(6) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F11A C33A 1.32(3) . ?
F12A C33A 1.40(4) . ?
F11B C33B 1.29(6) . ?
F12B C33B 1.40(6) . ?

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
C4 S1 C7 92.7(6) . . ?
C18 S2 C15 92.6(6) . . ?
C3 N1 C2 119.2(9) . . ?
C3 N1 H1 120.4 . . ?
C2 N1 H1 120.4 . . ?
C19 N2 C20 121.9(10) . . ?
C19 N2 H2 119.0 . . ?
C20 N2 H2 119.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 107.6(9) . . ?
N1 C2 C101 112.1(10) . . ?
C1 C2 C101 113.2(10) . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C101 C2 H2A 107.9 . . ?
O1 C3 N1 123.5(11) . . ?
O1 C3 C4 120.1(11) . . ?
N1 C3 C4 116.4(10) . . ?
C5 C4 C3 131.2(10) . . ?
C5 C4 S1 111.4(8) . . ?
C3 C4 S1 117.3(8) . . ?
C4 C5 C6 112.8(10) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C7 C6 C5 113.2(10) . . ?
C7 C6 C9 124.8(11) . . ?
C5 C6 C9 121.9(10) . . ?
C6 C7 C8 130.8(12) . . ?
C6 C7 S1 109.7(9) . . ?
C8 C7 S1 119.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.0(12) . . ?
C13 C9 C10 110.5(12) . . ?
C6 C9 C10 119.4(12) . . ?
F2 C10 F1 105.6(14) . . ?
F2 C10 C9 112.7(14) . . ?
F1 C10 C9 114.3(14) . . ?
F2 C10 C11 107.5(13) . . ?
F1 C10 C11 111.0(15) . . ?
C9 C10 C11 105.5(12) . . ?
F4 C11 F3 106.6(12) . . ?
F4 C11 C10 115.6(12) . . ?
F3 C11 C10 109.8(16) . . ?
F4 C11 C12 112.7(15) . . ?
F3 C11 C12 106.0(12) . . ?
C10 C11 C12 105.6(12) . . ?
F5 C12 F6 103.9(15) . . ?
F5 C12 C13 114.1(12) . . ?
F6 C12 C13 112.1(13) . . ?
F5 C12 C11 114.5(14) . . ?
F6 C12 C11 108.4(13) . . ?
C13 C12 C11 104.0(13) . . ?
C9 C13 C16 129.1(11) . . ?
C9 C13 C12 111.6(12) . . ?
C16 C13 C12 119.3(13) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 129.0(12) . . ?
C16 C15 S2 110.7(9) . . ?
C14 C15 S2 120.3(11) . . ?
C15 C16 C17 110.8(11) . . ?
C15 C16 C13 124.0(11) . . ?
C17 C16 C13 125.2(10) . . ?
C18 C17 C16 115.4(11) . . ?
C18 C17 H17 122.3 . . ?
C16 C17 H17 122.3 . . ?
C17 C18 C19 131.2(11) . . ?
C17 C18 S2 110.4(9) . . ?
C19 C18 S2 118.2(9) . . ?
O2 C19 N2 121.7(11) . . ?
O2 C19 C18 121.2(11) . . ?
N2 C19 C18 117.0(10) . . ?
C201 C20 N2 110.6(11) . . ?
C201 C20 C21 112.8(11) . . ?
N2 C20 C21 108.0(11) . . ?
C201 C20 H20 108.4 . . ?
N2 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.8(12) . . ?
C102 C101 C2 118.6(12) . . ?
C106 C101 C2 122.6(12) . . ?
C101 C102 C103 120.5(15) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 120.2(16) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 119.3(15) . . ?
C103 C104 H104 120.3 . . ?
C105 C104 H104 120.4 . . ?
C104 C105 C106 122.8(15) . . ?
C104 C105 H105 118.6 . . ?
C106 C105 H105 118.6 . . ?
C105 C106 C101 118.3(15) . . ?
C105 C106 H106 120.9 . . ?
C101 C106 H106 120.9 . . ?
C206 C201 C202 117.8(13) . . ?
C206 C201 C20 121.0(11) . . ?
C202 C201 C20 121.2(13) . . ?
C201 C202 C203 121.1(15) . . ?
C201 C202 H202 119.5 . . ?
C203 C202 H202 119.5 . . ?
C204 C203 C202 120.1(15) . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C205 C204 C203 119.0(16) . . ?
C205 C204 H204 120.5 . . ?
C203 C204 H204 120.5 . . ?
C204 C205 C206 121.4(17) . . ?
C204 C205 H205 119.3 . . ?
C206 C205 H205 119.3 . . ?
C201 C206 C205 120.7(14) . . ?
C201 C206 H206 119.7 . . ?
C205 C206 H206 119.7 . . ?
C28 S3 C25 92.6(6) . . ?
C36 S4 C39 91.6(6) . . ?
C24 N3 C23 123.7(9) . . ?
C24 N3 H3 118.1 . . ?
C23 N3 H3 118.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 108.8(9) . . ?
N3 C23 C301 106.6(9) . . ?
C22 C23 C301 116.0(10) . . ?
N3 C23 H23 108.4 . . ?
C22 C23 H23 108.4 . . ?
C301 C23 H23 108.4 . . ?
O3 C24 N3 122.0(11) . . ?
O3 C24 C25 123.2(10) . . ?
N3 C24 C25 114.6(10) . . ?
C26 C25 C24 130.2(10) . . ?
C26 C25 S3 110.3(9) . . ?
C24 C25 S3 119.4(9) . . ?
C25 C26 C27 112.2(10) . . ?
C25 C26 H26 123.9 . . ?
C27 C26 H26 123.9 . . ?
C28 C27 C26 114.3(10) . . ?
C28 C27 C30 122.7(10) . . ?
C26 C27 C30 122.9(10) . . ?
C27 C28 C29 129.4(10) . . ?
C27 C28 S3 110.3(8) . . ?
C29 C28 S3 120.3(9) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C31 110.8(11) . . ?
C34 C30 C27 127.3(11) . . ?
C31 C30 C27 121.8(11) . . ?
F7A C31 F8A 104.8(11) . . ?
F7A C31 C30 116.5(14) . . ?
F8B C31 C30 119.8(14) . . ?
F8A C31 C30 108.7(12) . . ?
F7A C31 C32 116.4(14) . . ?
F8B C31 C32 121.0(15) . . ?
F8A C31 C32 100.8(13) . . ?
C30 C31 C32 108.2(11) . . ?
F8B C31 F7B 98.4(16) . . ?
C30 C31 F7B 103.3(13) . . ?
C32 C31 F7B 102.0(13) . . ?
F10B C32 F9B 111(2) . . ?
F10A C32 F9A 107.9(17) . . ?
F10B C32 C33B 114(3) . . ?
F9B C32 C33B 118(3) . . ?
F10B C32 C31 97.0(17) . . ?
F10A C32 C31 120.9(13) . . ?
F9B C32 C31 114.0(16) . . ?
F9A C32 C31 104.5(14) . . ?
C33B C32 C31 101(2) . . ?
F10A C32 C33A 112.4(19) . . ?
F9A C32 C33A 104.9(16) . . ?
C31 C32 C33A 105.0(15) . . ?
C30 C34 C37 130.4(11) . . ?
C30 C34 C33B 105.6(19) . . ?
C37 C34 C33B 123(2) . . ?
C30 C34 C33A 111.8(15) . . ?
C37 C34 C33A 117.2(15) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.0(12) . . ?
C37 C36 S4 111.6(10) . . ?
C35 C36 S4 119.3(10) . . ?
C36 C37 C38 110.8(11) . . ?
C36 C37 C34 125.0(11) . . ?
C38 C37 C34 124.2(11) . . ?
C39 C38 C37 114.2(11) . . ?
C39 C38 H38 122.9 . . ?
C37 C38 H38 122.9 . . ?
C40B C39 C38 147(2) . . ?
C38 C39 C40A 126.4(12) . . ?
C40B C39 S4 101(2) . . ?
C38 C39 S4 111.7(10) . . ?
C40A C39 S4 121.9(10) . . ?
C306 C301 C302 121.2(12) . . ?
C306 C301 C23 122.1(11) . . ?
C302 C301 C23 116.6(11) . . ?
C301 C302 C303 117.7(13) . . ?
C301 C302 H302 121.1 . . ?
C303 C302 H302 121.1 . . ?
C304 C303 C302 121.4(14) . . ?
C304 C303 H303 119.3 . . ?
C302 C303 H303 119.3 . . ?
C303 C304 C305 119.8(15) . . ?
C303 C304 H304 120.1 . . ?
C305 C304 H304 120.1 . . ?
C304 C305 C306 122.3(15) . . ?
C304 C305 H305 118.8 . . ?
C306 C305 H305 118.8 . . ?
C301 C306 C305 117.5(13) . . ?
C301 C306 H306 121.2 . . ?
C305 C306 H306 121.2 . . ?
C40A N4A C41A 123.9(17) . . ?
C40A N4A H4A 118.0 . . ?
C41A N4A H4A 118.0 . . ?
O4A C40A N4A 122.4(19) . . ?
O4A C40A C39 116.6(19) . . ?
N4A C40A C39 120.6(14) . . ?
N4A C41A C401 109.6(19) . . ?
N4A C41A C42A 106(2) . . ?
C401 C41A C42A 110(2) . . ?
N4A C41A H41A 110.3 . . ?
C401 C41A H41A 110.3 . . ?
C42A C41A H41A 110.3 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 120.2(17) . . ?
C406 C401 C41A 119.8(17) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 130(3) . . ?
C40B N4B H4B 114.8 . . ?
C41B N4B H4B 114.8 . . ?
C39 C40B O4B 137(4) . . ?
C39 C40B N4B 110(3) . . ?
O4B C40B N4B 113(3) . . ?
C411 C41B N4B 114(4) . . ?
C411 C41B C42B 123(4) . . ?
N4B C41B C42B 102(3) . . ?
C411 C41B H41B 105.5 . . ?
N4B C41B H41B 105.5 . . ?
C42B C41B H41B 105.5 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 130(4) . . ?
C41B C411 C416 110(4) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F11A C33A F12A 107(4) . . ?
F11A C33A C32 115(2) . . ?
F12A C33A C32 106.0(19) . . ?
F11A C33A C34 116(2) . . ?
F12A C33A C34 111.0(18) . . ?
C32 C33A C34 102(2) . . ?
F11B C33B F12B 106(4) . . ?
F11B C33B C32 114(4) . . ?
F12B C33B C32 108(4) . . ?
F11B C33B C34 115(4) . . ?
F12B C33B C34 105(4) . . ?
C32 C33B C34 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C1 -168.2(11) . . . . ?
C3 N1 C2 C101 66.7(13) . . . . ?
C2 N1 C3 O1 -2.8(16) . . . . ?
C2 N1 C3 C4 178.4(9) . . . . ?
O1 C3 C4 C5 167.8(12) . . . . ?
N1 C3 C4 C5 -13.4(19) . . . . ?
O1 C3 C4 S1 -8.2(15) . . . . ?
N1 C3 C4 S1 170.7(8) . . . . ?
C7 S1 C4 C5 2.8(10) . . . . ?
C7 S1 C4 C3 179.6(10) . . . . ?
C3 C4 C5 C6 179.3(12) . . . . ?
S1 C4 C5 C6 -4.5(14) . . . . ?
C4 C5 C6 C7 4.4(17) . . . . ?
C4 C5 C6 C9 -179.2(12) . . . . ?
C5 C6 C7 C8 178.5(15) . . . . ?
C9 C6 C7 C8 2(3) . . . . ?
C5 C6 C7 S1 -2.2(16) . . . . ?
C9 C6 C7 S1 -178.5(11) . . . . ?
C4 S1 C7 C6 -0.3(12) . . . . ?
C4 S1 C7 C8 179.1(13) . . . . ?
C7 C6 C9 C13 -46(2) . . . . ?
C5 C6 C9 C13 138.5(14) . . . . ?
C7 C6 C9 C10 137.2(16) . . . . ?
C5 C6 C9 C10 -39(2) . . . . ?
C13 C9 C10 F2 -104.4(15) . . . . ?
C6 C9 C10 F2 73.4(19) . . . . ?
C13 C9 C10 F1 135.0(13) . . . . ?
C6 C9 C10 F1 -47.3(18) . . . . ?
C13 C9 C10 C11 12.7(19) . . . . ?
C6 C9 C10 C11 -169.6(14) . . . . ?
F2 C10 C11 F4 -21(2) . . . . ?
F1 C10 C11 F4 93.7(19) . . . . ?
C9 C10 C11 F4 -141.9(15) . . . . ?
F2 C10 C11 F3 -142.0(14) . . . . ?
F1 C10 C11 F3 -26.9(16) . . . . ?
C9 C10 C11 F3 97.4(16) . . . . ?
F2 C10 C11 C12 104.1(16) . . . . ?
F1 C10 C11 C12 -140.8(14) . . . . ?
C9 C10 C11 C12 -16.4(19) . . . . ?
F4 C11 C12 F5 -93.2(18) . . . . ?
F3 C11 C12 F5 23.1(18) . . . . ?
C10 C11 C12 F5 139.6(15) . . . . ?
F4 C11 C12 F6 22.3(18) . . . . ?
F3 C11 C12 F6 138.6(13) . . . . ?
C10 C11 C12 F6 -104.9(15) . . . . ?
F4 C11 C12 C13 141.7(13) . . . . ?
F3 C11 C12 C13 -102.0(13) . . . . ?
C10 C11 C12 C13 14.5(17) . . . . ?
C6 C9 C13 C16 -4(2) . . . . ?
C10 C9 C13 C16 173.0(13) . . . . ?
C6 C9 C13 C12 179.3(14) . . . . ?
C10 C9 C13 C12 -3.3(17) . . . . ?
F5 C12 C13 C9 -132.5(15) . . . . ?
F6 C12 C13 C9 109.7(15) . . . . ?
C11 C12 C13 C9 -7.2(17) . . . . ?
F5 C12 C13 C16 51(2) . . . . ?
F6 C12 C13 C16 -67.0(16) . . . . ?
C11 C12 C13 C16 176.1(12) . . . . ?
C18 S2 C15 C16 -0.9(12) . . . . ?
C18 S2 C15 C14 179.8(14) . . . . ?
C14 C15 C16 C17 178.0(16) . . . . ?
S2 C15 C16 C17 -1.2(16) . . . . ?
C14 C15 C16 C13 -2(3) . . . . ?
S2 C15 C16 C13 179.2(11) . . . . ?
C9 C13 C16 C15 -50(2) . . . . ?
C12 C13 C16 C15 126.4(15) . . . . ?
C9 C13 C16 C17 130.9(15) . . . . ?
C12 C13 C16 C17 -53.1(19) . . . . ?
C15 C16 C17 C18 3.6(17) . . . . ?
C13 C16 C17 C18 -176.8(12) . . . . ?
C16 C17 C18 C19 -179.3(12) . . . . ?
C16 C17 C18 S2 -4.3(14) . . . . ?
C15 S2 C18 C17 2.9(11) . . . . ?
C15 S2 C18 C19 178.7(10) . . . . ?
C20 N2 C19 O2 -1.7(18) . . . . ?
C20 N2 C19 C18 177.3(10) . . . . ?
C17 C18 C19 O2 177.4(13) . . . . ?
S2 C18 C19 O2 2.7(16) . . . . ?
C17 C18 C19 N2 -1.7(19) . . . . ?
S2 C18 C19 N2 -176.4(9) . . . . ?
C19 N2 C20 C201 104.4(13) . . . . ?
C19 N2 C20 C21 -131.7(12) . . . . ?
N1 C2 C101 C102 -147.0(11) . . . . ?
C1 C2 C101 C102 91.0(13) . . . . ?
N1 C2 C101 C106 32.6(16) . . . . ?
C1 C2 C101 C106 -89.4(15) . . . . ?
C106 C101 C102 C103 0.2(19) . . . . ?
C2 C101 C102 C103 179.8(12) . . . . ?
C101 C102 C103 C104 -2(2) . . . . ?
C102 C103 C104 C105 3(2) . . . . ?
C103 C104 C105 C106 -3(2) . . . . ?
C104 C105 C106 C101 1(2) . . . . ?
C102 C101 C106 C105 0.6(19) . . . . ?
C2 C101 C106 C105 -179.0(12) . . . . ?
N2 C20 C201 C206 61.9(15) . . . . ?
C21 C20 C201 C206 -59.2(16) . . . . ?
N2 C20 C201 C202 -120.9(12) . . . . ?
C21 C20 C201 C202 118.0(14) . . . . ?
C206 C201 C202 C203 0.1(19) . . . . ?
C20 C201 C202 C203 -177.2(13) . . . . ?
C201 C202 C203 C204 -1(2) . . . . ?
C202 C203 C204 C205 2(2) . . . . ?
C203 C204 C205 C206 -2(2) . . . . ?
C202 C201 C206 C205 -0.3(19) . . . . ?
C20 C201 C206 C205 177.0(13) . . . . ?
C204 C205 C206 C201 1(2) . . . . ?
C24 N3 C23 C22 -102.9(12) . . . . ?
C24 N3 C23 C301 131.4(10) . . . . ?
C23 N3 C24 O3 11.0(16) . . . . ?
C23 N3 C24 C25 -164.1(10) . . . . ?
O3 C24 C25 C26 -159.3(12) . . . . ?
N3 C24 C25 C26 15.8(17) . . . . ?
O3 C24 C25 S3 16.9(15) . . . . ?
N3 C24 C25 S3 -168.1(8) . . . . ?
C28 S3 C25 C26 3.3(9) . . . . ?
C28 S3 C25 C24 -173.6(9) . . . . ?
C24 C25 C26 C27 170.8(11) . . . . ?
S3 C25 C26 C27 -5.6(13) . . . . ?
C25 C26 C27 C28 5.8(15) . . . . ?
C25 C26 C27 C30 -170.9(11) . . . . ?
C26 C27 C28 C29 179.4(12) . . . . ?
C30 C27 C28 C29 -4(2) . . . . ?
C26 C27 C28 S3 -3.2(13) . . . . ?
C30 C27 C28 S3 173.5(9) . . . . ?
C25 S3 C28 C27 -0.1(9) . . . . ?
C25 S3 C28 C29 177.6(10) . . . . ?
C28 C27 C30 C34 -54.0(18) . . . . ?
C26 C27 C30 C34 122.5(14) . . . . ?
C28 C27 C30 C31 129.7(13) . . . . ?
C26 C27 C30 C31 -53.9(17) . . . . ?
C34 C30 C31 F7A 137.3(14) . . . . ?
C27 C30 C31 F7A -45.8(18) . . . . ?
C34 C30 C31 F8B -140.5(19) . . . . ?
C27 C30 C31 F8B 36(2) . . . . ?
C34 C30 C31 F8A -104.7(14) . . . . ?
C27 C30 C31 F8A 72.2(17) . . . . ?
C34 C30 C31 C32 4.0(16) . . . . ?
C27 C30 C31 C32 -179.1(11) . . . . ?
C34 C30 C31 F7B 111.5(14) . . . . ?
C27 C30 C31 F7B -71.6(16) . . . . ?
F8B C31 C32 F10B 40(3) . . . . ?
C30 C31 C32 F10B -104.4(19) . . . . ?
F7B C31 C32 F10B 147(2) . . . . ?
F7A C31 C32 F10A 86(2) . . . . ?
F8A C31 C32 F10A -26(2) . . . . ?
C30 C31 C32 F10A -140.2(18) . . . . ?
F8B C31 C32 F9B -77(3) . . . . ?
C30 C31 C32 F9B 139(2) . . . . ?
F7B C31 C32 F9B 30(2) . . . . ?
F7A C31 C32 F9A -35.2(19) . . . . ?
F8A C31 C32 F9A -147.8(15) . . . . ?
C30 C31 C32 F9A 98.2(15) . . . . ?
F8B C31 C32 C33B 156(3) . . . . ?
C30 C31 C32 C33B 12(3) . . . . ?
F7B C31 C32 C33B -97(3) . . . . ?
F7A C31 C32 C33A -145.3(18) . . . . ?
F8A C31 C32 C33A 102.1(18) . . . . ?
C30 C31 C32 C33A -12(2) . . . . ?
C31 C30 C34 C37 176.5(12) . . . . ?
C27 C30 C34 C37 0(2) . . . . ?
C31 C30 C34 C33B -17(3) . . . . ?
C27 C30 C34 C33B 166(3) . . . . ?
C31 C30 C34 C33A 5.8(19) . . . . ?
C27 C30 C34 C33A -170.9(16) . . . . ?
C39 S4 C36 C37 1.1(10) . . . . ?
C39 S4 C36 C35 179.9(10) . . . . ?
C35 C36 C37 C38 179.2(11) . . . . ?
S4 C36 C37 C38 -2.2(13) . . . . ?
C35 C36 C37 C34 -1(2) . . . . ?
S4 C36 C37 C34 177.9(9) . . . . ?
C30 C34 C37 C36 -50(2) . . . . ?
C33B C34 C37 C36 146(3) . . . . ?
C33A C34 C37 C36 120.6(17) . . . . ?
C30 C34 C37 C38 130.4(14) . . . . ?
C33B C34 C37 C38 -34(3) . . . . ?
C33A C34 C37 C38 -59(2) . . . . ?
C36 C37 C38 C39 2.6(15) . . . . ?
C34 C37 C38 C39 -177.6(11) . . . . ?
C37 C38 C39 C40B -172(4) . . . . ?
C37 C38 C39 C40A 175.6(12) . . . . ?
C37 C38 C39 S4 -1.7(13) . . . . ?
C36 S4 C39 C40B 175.2(18) . . . . ?
C36 S4 C39 C38 0.3(10) . . . . ?
C36 S4 C39 C40A -177.1(11) . . . . ?
N3 C23 C301 C306 118.3(12) . . . . ?
C22 C23 C301 C306 -3.0(17) . . . . ?
N3 C23 C301 C302 -58.0(13) . . . . ?
C22 C23 C301 C302 -179.3(11) . . . . ?
C306 C301 C302 C303 -1.2(19) . . . . ?
C23 C301 C302 C303 175.1(12) . . . . ?
C301 C302 C303 C304 1(2) . . . . ?
C302 C303 C304 C305 -2(2) . . . . ?
C303 C304 C305 C306 2(2) . . . . ?
C302 C301 C306 C305 1.2(18) . . . . ?
C23 C301 C306 C305 -174.9(11) . . . . ?
C304 C305 C306 C301 -1(2) . . . . ?
C41A N4A C40A O4A -8(3) . . . . ?
C41A N4A C40A C39 179.2(16) . . . . ?
C38 C39 C40A O4A -171.7(14) . . . . ?
S4 C39 C40A O4A 5(2) . . . . ?
C38 C39 C40A N4A 2(2) . . . . ?
S4 C39 C40A N4A 178.8(14) . . . . ?
C40A N4A C41A C401 154(2) . . . . ?
C40A N4A C41A C42A -87(3) . . . . ?
N4A C41A C401 C402 -77.6(19) . . . . ?
C42A C41A C401 C402 166.1(18) . . . . ?
N4A C41A C401 C406 102.3(17) . . . . ?
C42A C41A C401 C406 -14(3) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 180.0(17) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 -180.0(17) . . . . ?
C38 C39 C40B O4B -177(3) . . . . ?
S4 C39 C40B O4B 12(5) . . . . ?
C38 C39 C40B N4B 1(5) . . . . ?
S4 C39 C40B N4B -170(2) . . . . ?
C41B N4B C40B C39 -176(4) . . . . ?
C41B N4B C40B O4B 3(6) . . . . ?
C40B N4B C41B C411 106(5) . . . . ?
C40B N4B C41B C42B -119(4) . . . . ?
N4B C41B C411 C412 14(6) . . . . ?
C42B C41B C411 C412 -110(5) . . . . ?
N4B C41B C411 C416 -168(3) . . . . ?
C42B C41B C411 C416 68(5) . . . . ?
C41B C411 C412 C413 178(5) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -178(4) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
F10A C32 C33A F11A -86(3) . . . . ?
F9A C32 C33A F11A 30(3) . . . . ?
C31 C32 C33A F11A 140(3) . . . . ?
F10A C32 C33A F12A 31(3) . . . . ?
F9A C32 C33A F12A 147.9(19) . . . . ?
C31 C32 C33A F12A -102(2) . . . . ?
F10A C32 C33A C34 147.2(19) . . . . ?
F9A C32 C33A C34 -95.9(18) . . . . ?
C31 C32 C33A C34 14(2) . . . . ?
C30 C34 C33A F11A -138(3) . . . . ?
C37 C34 C33A F11A 50(4) . . . . ?
C30 C34 C33A F12A 100(2) . . . . ?
C37 C34 C33A F12A -72(2) . . . . ?
C30 C34 C33A C32 -13(2) . . . . ?
C37 C34 C33A C32 175.1(13) . . . . ?
F10B C32 C33B F11B -150(3) . . . . ?
F9B C32 C33B F11B -17(5) . . . . ?
C31 C32 C33B F11B 108(3) . . . . ?
F10B C32 C33B F12B -32(5) . . . . ?
F9B C32 C33B F12B 101(5) . . . . ?
C31 C32 C33B F12B -135(4) . . . . ?
F10B C32 C33B C34 81(4) . . . . ?
F9B C32 C33B C34 -146(3) . . . . ?
C31 C32 C33B C34 -22(4) . . . . ?
C30 C34 C33B F11B -103(3) . . . . ?
C37 C34 C33B F11B 64(4) . . . . ?
C30 C34 C33B F12B 141(4) . . . . ?
C37 C34 C33B F12B -52(5) . . . . ?
C30 C34 C33B C32 26(4) . . . . ?
C37 C34 C33B C32 -167(2) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.075


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_36_90K
_database_code_depnum_ccdc_archive 'CCDC 1938360'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_1oRR_MeOH_36_90K    
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: see _publ_section_exptl_refinement(1)
;
_vrf_PLAT112_1oRR_MeOH_36_90K    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: see _publ_section_exptl_refinement(1)
;
_vrf_PLAT113_1oRR_MeOH_36_90K    
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P21 Check 
RESPONSE: see _publ_section_exptl_refinement(1)
;


# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.2772(5)
_cell_length_b                   14.5882(6)
_cell_length_c                   36.9888(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.924(7)
_cell_angle_gamma                90
_cell_volume                     6621.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    148773
_cell_measurement_theta_min      0.658
_cell_measurement_theta_max      16.005

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            148773
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0791
_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       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.658
_diffrn_reflns_theta_max         16.005
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             30047
_reflns_number_gt                22822
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         30047
_refine_ls_number_parameters     1734
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66234(15) 0.56552(9) 0.46340(4) 0.0555(4) Uani 1 1 d . . . . .
S2 S 0.96058(16) 0.51147(12) 0.58479(4) 0.0697(6) Uani 1 1 d . . . . .
O1 O 0.6646(3) 0.6082(2) 0.38578(9) 0.0356(7) Uani 1 1 d . . . . .
O2 O 0.9204(3) 0.5510(2) 0.66135(9) 0.0371(7) Uani 1 1 d . . . . .
N1 N 0.7709(3) 0.4911(2) 0.36820(9) 0.0291(7) Uani 1 1 d . . . . .
H1 H 0.8086 0.4420 0.3745 0.035 Uiso 1 1 calc R U . . .
N2 N 0.8116(3) 0.4297(2) 0.67247(11) 0.0338(8) Uani 1 1 d . . . . .
H2 H 0.7769 0.3817 0.6634 0.041 Uiso 1 1 calc R U . . .
C1 C 0.8203(5) 0.4495(3) 0.30773(13) 0.0435(12) Uani 1 1 d . . . . .
H1A H 0.8970 0.4411 0.3152 0.065 Uiso 1 1 calc R U . . .
H1B H 0.8153 0.4678 0.2822 0.065 Uiso 1 1 calc R U . . .
H1C H 0.7808 0.3919 0.3109 0.065 Uiso 1 1 calc R U . . .
C2 C 0.7701(4) 0.5240(3) 0.33088(11) 0.0307(9) Uani 1 1 d . . . . .
H2A H 0.6926 0.5327 0.3224 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7140(3) 0.5363(3) 0.39277(12) 0.0277(8) Uani 1 1 d . . . . .
C4 C 0.7135(4) 0.4980(3) 0.42978(12) 0.0322(9) Uani 1 1 d . . . . .
C5 C 0.7444(4) 0.4140(3) 0.44254(11) 0.0282(8) Uani 1 1 d . . . . .
H5 H 0.7721 0.3665 0.4278 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7303(4) 0.4054(3) 0.48042(13) 0.0373(11) Uani 1 1 d . . . . .
C7 C 0.6848(6) 0.4824(4) 0.49550(15) 0.0590(18) Uani 1 1 d . . . . .
C8 C 0.6548(8) 0.5020(5) 0.53387(17) 0.090(3) Uani 1 1 d . . . . .
H8A H 0.6613 0.4456 0.5482 0.134 Uiso 1 1 calc R U . . .
H8B H 0.5796 0.5243 0.5342 0.134 Uiso 1 1 calc R U . . .
H8C H 0.7040 0.5487 0.5442 0.134 Uiso 1 1 calc R U . . .
C9 C 0.7585(4) 0.3210(3) 0.49997(12) 0.0353(10) Uani 1 1 d . . . . .
C10 C 0.7374(6) 0.2303(3) 0.48144(13) 0.0509(15) Uani 1 1 d . . . . .
C11 C 0.7477(6) 0.1581(3) 0.51177(14) 0.0474(13) Uani 1 1 d . . . . .
C12 C 0.8163(5) 0.2070(3) 0.54123(13) 0.0486(14) Uani 1 1 d . . . . .
C13 C 0.8069(4) 0.3081(3) 0.53303(12) 0.0365(10) Uani 1 1 d . . . . .
C14 C 0.9759(7) 0.4592(6) 0.5126(2) 0.090(3) Uani 1 1 d . . . . .
H14A H 0.9700 0.4036 0.4978 0.136 Uiso 1 1 calc R U . . .
H14B H 1.0529 0.4755 0.5164 0.136 Uiso 1 1 calc R U . . .
H14C H 0.9374 0.5096 0.5002 0.136 Uiso 1 1 calc R U . . .
C15 C 0.9262(6) 0.4424(5) 0.54839(16) 0.0633(19) Uani 1 1 d . . . . .
C16 C 0.8536(4) 0.3765(3) 0.55772(12) 0.0391(10) Uani 1 1 d . . . . .
C17 C 0.8257(4) 0.3815(3) 0.59510(12) 0.0315(9) Uani 1 1 d . . . . .
H17 H 0.7775 0.3400 0.6062 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8761(4) 0.4523(3) 0.61277(13) 0.0376(10) Uani 1 1 d . . . . .
C19 C 0.8702(4) 0.4825(3) 0.65063(12) 0.0302(9) Uani 1 1 d . . . . .
C20 C 0.8044(4) 0.4504(3) 0.71106(12) 0.0360(10) Uani 1 1 d . . . . .
H20 H 0.8631 0.4954 0.7178 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8238(4) 0.3647(4) 0.73307(15) 0.0473(13) Uani 1 1 d . . . . .
H21A H 0.7686 0.3188 0.7263 0.071 Uiso 1 1 calc R U . . .
H21B H 0.8190 0.3791 0.7588 0.071 Uiso 1 1 calc R U . . .
H21C H 0.8964 0.3404 0.7284 0.071 Uiso 1 1 calc R U . . .
C101 C 0.8289(4) 0.6150(3) 0.32747(12) 0.0323(9) Uani 1 1 d . . . . .
C102 C 0.7953(4) 0.6746(3) 0.30017(12) 0.0354(10) Uani 1 1 d . . . . .
H102 H 0.7378 0.6569 0.2838 0.042 Uiso 1 1 calc R U . . .
C103 C 0.8437(5) 0.7595(3) 0.29616(16) 0.0483(13) Uani 1 1 d . . . . .
H103 H 0.8186 0.7999 0.2775 0.058 Uiso 1 1 calc R U . . .
C104 C 0.9299(5) 0.7856(4) 0.31970(17) 0.0500(14) Uani 1 1 d . . . . .
H104 H 0.9642 0.8435 0.3171 0.060 Uiso 1 1 calc R U . . .
C105 C 0.9641(5) 0.7265(4) 0.34653(17) 0.0515(14) Uani 1 1 d . . . . .
H105 H 1.0221 0.7438 0.3628 0.062 Uiso 1 1 calc R U . . .
C106 C 0.9143(4) 0.6405(4) 0.35031(15) 0.0446(12) Uani 1 1 d . . . . .
H106 H 0.9398 0.5996 0.3687 0.054 Uiso 1 1 calc R U . . .
C201 C 0.6950(4) 0.4941(3) 0.71891(11) 0.0313(9) Uani 1 1 d . . . . .
C202 C 0.6912(5) 0.5824(3) 0.73378(12) 0.0418(12) Uani 1 1 d . . . . .
H202 H 0.7566 0.6161 0.7381 0.050 Uiso 1 1 calc R U . . .
C203 C 0.5907(5) 0.6205(3) 0.74229(14) 0.0511(14) Uani 1 1 d . . . . .
H203 H 0.5884 0.6798 0.7529 0.061 Uiso 1 1 calc R U . . .
C204 C 0.4950(5) 0.5735(4) 0.73548(13) 0.0477(13) Uani 1 1 d . . . . .
H204 H 0.4272 0.6006 0.7410 0.057 Uiso 1 1 calc R U . . .
C205 C 0.4980(4) 0.4864(4) 0.72058(13) 0.0420(11) Uani 1 1 d . . . . .
H205 H 0.4323 0.4533 0.7160 0.050 Uiso 1 1 calc R U . . .
C206 C 0.5982(4) 0.4475(3) 0.71226(12) 0.0343(9) Uani 1 1 d . . . . .
H206 H 0.5999 0.3880 0.7019 0.041 Uiso 1 1 calc R U . . .
F1 F 0.6377(4) 0.2258(2) 0.46494(10) 0.0783(13) Uani 1 1 d . . . . .
F2 F 0.8114(4) 0.2131(2) 0.45609(9) 0.0774(14) Uani 1 1 d . . . . .
F3 F 0.6505(4) 0.1388(2) 0.52430(9) 0.0647(10) Uani 1 1 d . . . . .
F4 F 0.7932(4) 0.0811(2) 0.50040(8) 0.0705(12) Uani 1 1 d . . . . .
F5 F 0.7836(4) 0.1859(2) 0.57480(8) 0.0656(11) Uani 1 1 d . . . . .
F6 F 0.9217(4) 0.1779(3) 0.54064(11) 0.0776(12) Uani 1 1 d . . . . .
S3 S 0.97746(9) 0.87222(7) 0.58731(3) 0.0301(2) Uani 1 1 d . . . . .
S4 S 0.75728(11) 1.11056(10) 0.66932(4) 0.0471(4) Uani 1 1 d . . . . .
O3 O 1.1762(2) 0.79798(19) 0.62728(8) 0.0288(6) Uani 1 1 d . . . . .
N3 N 1.0930(3) 0.6734(2) 0.65051(9) 0.0269(7) Uani 1 1 d . . . . .
H3 H 1.0340 0.6391 0.6492 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2455(4) 0.5661(3) 0.65482(12) 0.0339(9) Uani 1 1 d . . . . .
H22A H 1.1956 0.5151 0.6494 0.051 Uiso 1 1 calc R U . . .
H22B H 1.3058 0.5445 0.6707 0.051 Uiso 1 1 calc R U . . .
H22C H 1.2744 0.5896 0.6323 0.051 Uiso 1 1 calc R U . . .
C23 C 1.1848(3) 0.6419(3) 0.67363(11) 0.0276(8) Uani 1 1 d . . . . .
H23 H 1.2359 0.6946 0.6777 0.033 Uiso 1 1 calc R U . . .
C24 C 1.0934(3) 0.7512(3) 0.63129(10) 0.0238(8) Uani 1 1 d . . . . .
C25 C 0.9859(3) 0.7820(3) 0.61727(10) 0.0252(8) Uani 1 1 d . . . . .
C26 C 0.8851(3) 0.7564(3) 0.62786(11) 0.0270(8) Uani 1 1 d . . . . .
H26 H 0.8727 0.7063 0.6436 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8003(3) 0.8128(3) 0.61294(10) 0.0264(8) Uani 1 1 d . . . . .
C28 C 0.8383(4) 0.8778(3) 0.58964(11) 0.0286(8) Uani 1 1 d . . . . .
C29 C 0.7756(4) 0.9486(3) 0.56836(13) 0.0394(11) Uani 1 1 d . . . . .
H29A H 0.6977 0.9340 0.5685 0.059 Uiso 1 1 calc R U . . .
H29B H 0.8000 0.9491 0.5434 0.059 Uiso 1 1 calc R U . . .
H29C H 0.7881 1.0090 0.5793 0.059 Uiso 1 1 calc R U . . .
C30 C 0.6871(3) 0.8054(3) 0.62348(12) 0.0293(9) Uani 1 1 d . . . . .
C32 C 0.5112(4) 0.7389(3) 0.63315(14) 0.0377(11) Uani 1 1 d . . . . .
C34 C 0.6250(3) 0.8741(3) 0.63731(12) 0.0322(9) Uani 1 1 d . . . . .
C35 C 0.8358(4) 0.9352(4) 0.68303(13) 0.0472(13) Uani 1 1 d . . . . .
H35A H 0.8070 0.8737 0.6875 0.071 Uiso 1 1 calc R U . . .
H35B H 0.8606 0.9627 0.7060 0.071 Uiso 1 1 calc R U . . .
H35C H 0.8972 0.9309 0.6668 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7487(4) 0.9932(3) 0.66593(12) 0.0362(10) Uani 1 1 d . . . . .
C37 C 0.6559(4) 0.9684(3) 0.64596(12) 0.0308(9) Uani 1 1 d . . . . .
C38 C 0.5923(4) 1.0440(3) 0.63426(12) 0.0291(9) Uani 1 1 d . . . . .
H38 H 0.5255 1.0390 0.6207 0.035 Uiso 1 1 calc R U . . .
C39 C 0.6388(4) 1.1254(3) 0.64484(13) 0.0383(11) Uani 1 1 d . . . . .
C301 C 1.1376(3) 0.6157(3) 0.70981(11) 0.0301(8) Uani 1 1 d . . . . .
C302 C 1.0791(4) 0.6812(3) 0.72844(13) 0.0396(10) Uani 1 1 d . . . . .
H302 H 1.0751 0.7422 0.7196 0.048 Uiso 1 1 calc R U . . .
C303 C 1.0266(5) 0.6584(4) 0.75978(14) 0.0512(14) Uani 1 1 d . . . . .
H303 H 0.9873 0.7039 0.7723 0.061 Uiso 1 1 calc R U . . .
C304 C 1.0311(5) 0.5698(5) 0.77293(13) 0.0498(13) Uani 1 1 d . . . . .
H304 H 0.9948 0.5543 0.7944 0.060 Uiso 1 1 calc R U . . .
C305 C 1.0888(4) 0.5038(4) 0.75469(13) 0.0438(12) Uani 1 1 d . . . . .
H305 H 1.0918 0.4426 0.7635 0.053 Uiso 1 1 calc R U . . .
C306 C 1.1425(4) 0.5271(3) 0.72343(12) 0.0325(9) Uani 1 1 d . . . . .
H306 H 1.1830 0.4818 0.7113 0.039 Uiso 1 1 calc R U . . .
O4A O 0.6472(9) 1.2909(7) 0.6417(3) 0.040(2) Uani 0.538(6) 1 d . . P A 1
N4A N 0.4982(9) 1.2297(6) 0.6124(3) 0.037(2) Uani 0.538(6) 1 d . . P A 1
H4A H 0.4658 1.1787 0.6053 0.045 Uiso 0.538(6) 1 calc R U P A 1
C40A C 0.5880(18) 1.2256(11) 0.6314(4) 0.037(4) Uani 0.538(6) 1 d . . P A 1
C41A C 0.4487(8) 1.3189(7) 0.6022(4) 0.047(3) Uani 0.538(6) 1 d . . P A 1
H41A H 0.5079 1.3646 0.5983 0.057 Uiso 0.538(6) 1 calc R U P A 1
C42A C 0.3753(19) 1.3539(12) 0.6308(5) 0.090(6) Uani 0.538(6) 1 d . . P A 1
H42A H 0.3119 1.3134 0.6324 0.135 Uiso 0.538(6) 1 calc R U P A 1
H42B H 0.3509 1.4160 0.6245 0.135 Uiso 0.538(6) 1 calc R U P A 1
H42C H 0.4153 1.3550 0.6542 0.135 Uiso 0.538(6) 1 calc R U P A 1
C401 C 0.3823(9) 1.3044(6) 0.5661(2) 0.084(2) Uani 0.538(6) 1 d G . P A 1
C402 C 0.2692(9) 1.2999(6) 0.5659(2) 0.084(2) Uani 0.538(6) 1 d G . P A 1
H402 H 0.2319 1.3068 0.5878 0.100 Uiso 0.538(6) 1 calc R U P A 1
C403 C 0.2106(6) 1.2854(6) 0.5336(3) 0.084(2) Uani 0.538(6) 1 d G . P A 1
H403 H 0.1333 1.2824 0.5335 0.100 Uiso 0.538(6) 1 calc R U P A 1
C404 C 0.2651(8) 1.2754(6) 0.5015(2) 0.084(2) Uani 0.538(6) 1 d G . P A 1
H404 H 0.2250 1.2655 0.4794 0.100 Uiso 0.538(6) 1 calc R U P A 1
C405 C 0.3782(9) 1.2799(6) 0.5017(2) 0.084(2) Uani 0.538(6) 1 d G . P A 1
H405 H 0.4155 1.2730 0.4798 0.100 Uiso 0.538(6) 1 calc R U P A 1
C406 C 0.4368(6) 1.2944(6) 0.5340(3) 0.084(2) Uani 0.538(6) 1 d G . P A 1
H406 H 0.5141 1.2975 0.5341 0.100 Uiso 0.538(6) 1 calc R U P A 1
O4B O 0.6756(9) 1.2792(8) 0.6557(3) 0.031(2) Uani 0.462(6) 1 d . . P A 2
N4B N 0.5122(9) 1.2346(6) 0.6299(3) 0.0201(18) Uani 0.462(6) 1 d . . P A 2
H4B H 0.4722 1.1880 0.6223 0.024 Uiso 0.462(6) 1 calc R U P A 2
C40B C 0.6116(13) 1.2173(11) 0.6437(3) 0.017(3) Uani 0.462(6) 1 d . . P A 2
C41B C 0.4667(8) 1.3250(5) 0.6266(3) 0.027(2) Uani 0.462(6) 1 d . . P A 2
H41B H 0.5175 1.3678 0.6399 0.032 Uiso 0.462(6) 1 calc R U P A 2
C42B C 0.3618(12) 1.3254(9) 0.6459(4) 0.043(3) Uani 0.462(6) 1 d . . P A 2
H42D H 0.3174 1.2729 0.6379 0.064 Uiso 0.462(6) 1 calc R U P A 2
H42E H 0.3223 1.3824 0.6403 0.064 Uiso 0.462(6) 1 calc R U P A 2
H42F H 0.3768 1.3212 0.6720 0.064 Uiso 0.462(6) 1 calc R U P A 2
C411 C 0.4539(7) 1.3590(5) 0.58839(16) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
C412 C 0.4236(7) 1.4500(5) 0.58347(17) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
H412 H 0.4141 1.4885 0.6039 0.062 Uiso 0.462(6) 1 calc R U P A 2
C413 C 0.4072(7) 1.4848(4) 0.5487(2) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
H413 H 0.3865 1.5471 0.5454 0.062 Uiso 0.462(6) 1 calc R U P A 2
C414 C 0.4211(7) 1.4286(5) 0.51891(16) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
H414 H 0.4098 1.4524 0.4952 0.062 Uiso 0.462(6) 1 calc R U P A 2
C415 C 0.4513(7) 1.3375(5) 0.52383(18) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
H415 H 0.4608 1.2990 0.5034 0.062 Uiso 0.462(6) 1 calc R U P A 2
C416 C 0.4677(7) 1.3027(4) 0.5586(2) 0.0520(15) Uani 0.462(6) 1 d G . P A 2
H416 H 0.4884 1.2404 0.5619 0.062 Uiso 0.462(6) 1 calc R U P A 2
F7A F 0.6069(5) 0.7061(6) 0.5772(2) 0.0444(16) Uani 0.526(7) 1 d . . P B 3
F8A F 0.6728(5) 0.6420(4) 0.6259(3) 0.053(2) Uani 0.526(7) 1 d . . P B 3
F9A F 0.4296(5) 0.6999(5) 0.6123(2) 0.0467(17) Uani 0.526(7) 1 d . . P B 3
F10A F 0.5170(7) 0.6991(5) 0.66426(19) 0.0539(19) Uani 0.526(7) 1 d . . P B 3
F11A F 0.4615(5) 0.8660(5) 0.66638(19) 0.0444(18) Uani 0.526(7) 1 d . . P B 3
F12A F 0.4484(4) 0.8765(3) 0.60789(16) 0.0383(15) Uani 0.526(7) 1 d . . P B 3
C31A C 0.6273(16) 0.7191(12) 0.6145(5) 0.029(3) Uani 0.526(7) 1 d . . P B 3
C33A C 0.5093(11) 0.8403(9) 0.6351(4) 0.033(3) Uani 0.526(7) 1 d . . P B 3
F7B F 0.6295(7) 0.6738(6) 0.5944(3) 0.050(2) Uani 0.474(7) 1 d . . P B 4
F8B F 0.6672(5) 0.6596(5) 0.6514(2) 0.0432(18) Uani 0.474(7) 1 d . . P B 4
F9B F 0.4477(7) 0.7485(7) 0.6039(2) 0.053(2) Uani 0.474(7) 1 d . . P B 4
F10B F 0.4578(8) 0.6803(4) 0.6560(2) 0.048(2) Uani 0.474(7) 1 d . . P B 4
F11B F 0.4315(5) 0.8905(4) 0.6440(3) 0.047(2) Uani 0.474(7) 1 d . . P B 4
F12B F 0.5170(6) 0.8277(5) 0.68952(19) 0.048(2) Uani 0.474(7) 1 d . . P B 4
C31B C 0.619(2) 0.7176(19) 0.6269(5) 0.035(4) Uani 0.474(7) 1 d . . P B 4
C33B C 0.5140(12) 0.8376(10) 0.6520(5) 0.034(3) Uani 0.474(7) 1 d . . P B 4
S5 S 0.44095(13) 0.51466(11) 1.08204(4) 0.0516(4) Uani 1 1 d . . . . .
S6 S 0.15551(11) 0.55817(8) 0.95962(3) 0.0396(3) Uani 1 1 d . . . . .
O5 O 0.4040(3) 0.5499(2) 1.15937(9) 0.0366(7) Uani 1 1 d . . . . .
O6 O 0.1803(2) 0.6063(2) 0.88383(8) 0.0303(6) Uani 1 1 d . . . . .
N5 N 0.2913(3) 0.4306(2) 1.16952(10) 0.0299(8) Uani 1 1 d . . . . .
H5A H 0.2541 0.3842 1.1602 0.036 Uiso 1 1 calc R U . . .
N6 N 0.2879(3) 0.4886(2) 0.86748(9) 0.0249(7) Uani 1 1 d . . . . .
H6 H 0.3253 0.4394 0.8740 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3088(4) 0.3620(4) 1.22960(14) 0.0422(11) Uani 1 1 d . . . . .
H43A H 0.2554 0.3149 1.2225 0.063 Uiso 1 1 calc R U . . .
H43B H 0.3041 0.3745 1.2555 0.063 Uiso 1 1 calc R U . . .
H43C H 0.3822 0.3403 1.2245 0.063 Uiso 1 1 calc R U . . .
C44 C 0.2849(4) 0.4497(3) 1.20830(12) 0.0346(10) Uani 1 1 d . . . . .
H44 H 0.3428 0.4954 1.2150 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3522(3) 0.4817(3) 1.14800(11) 0.0290(8) Uani 1 1 d . . . . .
C46 C 0.3595(4) 0.4523(3) 1.10993(12) 0.0310(9) Uani 1 1 d . . . . .
C47 C 0.3135(3) 0.3793(3) 1.09242(11) 0.0282(8) Uani 1 1 d . . . . .
H47 H 0.2674 0.3363 1.1036 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3418(4) 0.3743(3) 1.05574(12) 0.0350(9) Uani 1 1 d . . . . .
C49 C 0.4122(5) 0.4446(4) 1.04632(14) 0.0465(13) Uani 1 1 d . . . . .
C50 C 0.4605(5) 0.4618(5) 1.01026(16) 0.0661(19) Uani 1 1 d . . . . .
H50A H 0.4606 0.4047 0.9963 0.099 Uiso 1 1 calc R U . . .
H50B H 0.5354 0.4840 1.0138 0.099 Uiso 1 1 calc R U . . .
H50C H 0.4170 0.5080 0.9971 0.099 Uiso 1 1 calc R U . . .
C51 C 0.2999(4) 0.3040(3) 1.03063(12) 0.0332(9) Uani 1 1 d . . . . .
C52 C 0.3127(5) 0.2044(3) 1.04023(13) 0.0481(14) Uani 1 1 d . . . . .
C53 C 0.2462(6) 0.1526(3) 1.01054(13) 0.0499(15) Uani 1 1 d . . . . .
C54 C 0.2349(6) 0.2249(3) 0.97974(13) 0.0510(15) Uani 1 1 d . . . . .
C55 C 0.2524(4) 0.3147(3) 0.99760(12) 0.0351(10) Uani 1 1 d . . . . .
C56 C 0.1315(5) 0.4918(4) 1.02868(14) 0.0512(14) Uani 1 1 d . . . . .
H56A H 0.1155 0.4333 1.0404 0.077 Uiso 1 1 calc R U . . .
H56B H 0.0649 0.5287 1.0267 0.077 Uiso 1 1 calc R U . . .
H56C H 0.1871 0.5249 1.0431 0.077 Uiso 1 1 calc R U . . .
C57 C 0.1725(4) 0.4742(3) 0.99186(13) 0.0388(11) Uani 1 1 d . . . . .
C58 C 0.2237(4) 0.3989(3) 0.97795(11) 0.0313(9) Uani 1 1 d . . . . .
C59 C 0.2474(4) 0.4086(3) 0.94070(11) 0.0277(8) Uani 1 1 d . . . . .
H59 H 0.2797 0.3621 0.9266 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2181(3) 0.4927(3) 0.92781(11) 0.0283(8) Uani 1 1 d . . . . .
C61 C 0.2272(3) 0.5334(3) 0.89139(11) 0.0261(8) Uani 1 1 d . . . . .
C62 C 0.2904(4) 0.5234(3) 0.83052(10) 0.0274(8) Uani 1 1 d . . . . .
H62 H 0.2134 0.5317 0.8214 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3431(4) 0.4503(3) 0.80719(12) 0.0353(10) Uani 1 1 d . . . . .
H63A H 0.4155 0.4353 0.8174 0.053 Uiso 1 1 calc R U . . .
H63B H 0.3498 0.4737 0.7825 0.053 Uiso 1 1 calc R U . . .
H63C H 0.2976 0.3951 0.8067 0.053 Uiso 1 1 calc R U . . .
C501 C 0.1758(4) 0.4906(3) 1.21723(11) 0.0314(9) Uani 1 1 d . . . . .
C502 C 0.1702(5) 0.5768(3) 1.23314(12) 0.0443(12) Uani 1 1 d . . . . .
H502 H 0.2347 0.6114 1.2378 0.053 Uiso 1 1 calc R U . . .
C503 C 0.0692(6) 0.6120(4) 1.24217(13) 0.0521(15) Uani 1 1 d . . . . .
H503 H 0.0657 0.6707 1.2532 0.063 Uiso 1 1 calc R U . . .
C504 C -0.0243(5) 0.5641(4) 1.23559(14) 0.0521(15) Uani 1 1 d . . . . .
H504 H -0.0924 0.5892 1.2420 0.062 Uiso 1 1 calc R U . . .
C505 C -0.0197(5) 0.4798(4) 1.21969(15) 0.0487(13) Uani 1 1 d . . . . .
H505 H -0.0849 0.4462 1.2149 0.058 Uiso 1 1 calc R U . . .
C506 C 0.0801(4) 0.4429(3) 1.21058(13) 0.0372(10) Uani 1 1 d . . . . .
H506 H 0.0824 0.3841 1.1996 0.045 Uiso 1 1 calc R U . . .
C601 C 0.3474(3) 0.6158(3) 0.82856(11) 0.0292(8) Uani 1 1 d . . . . .
C602 C 0.3132(4) 0.6775(3) 0.80227(12) 0.0355(10) Uani 1 1 d . . . . .
H602 H 0.2560 0.6607 0.7856 0.043 Uiso 1 1 calc R U . . .
C603 C 0.3610(5) 0.7643(3) 0.79968(15) 0.0451(13) Uani 1 1 d . . . . .
H603 H 0.3361 0.8062 0.7816 0.054 Uiso 1 1 calc R U . . .
C604 C 0.4437(5) 0.7879(4) 0.82342(16) 0.0488(13) Uani 1 1 d . . . . .
H604 H 0.4759 0.8469 0.8220 0.059 Uiso 1 1 calc R U . . .
C605 C 0.4815(5) 0.7258(4) 0.84983(17) 0.0505(13) Uani 1 1 d . . . . .
H605 H 0.5396 0.7425 0.8661 0.061 Uiso 1 1 calc R U . . .
C606 C 0.4337(4) 0.6393(3) 0.85217(15) 0.0416(11) Uani 1 1 d . . . . .
H606 H 0.4599 0.5966 0.8698 0.050 Uiso 1 1 calc R U . . .
F13 F 0.4190(4) 0.1771(3) 1.03951(12) 0.0812(13) Uani 1 1 d . . . . .
F14 F 0.2813(4) 0.1829(2) 1.07349(8) 0.0680(11) Uani 1 1 d . . . . .
F15 F 0.2949(4) 0.0757(2) 0.99987(8) 0.0740(13) Uani 1 1 d . . . . .
F16 F 0.1503(4) 0.1317(3) 1.02322(10) 0.0701(11) Uani 1 1 d . . . . .
F17 F 0.3072(5) 0.2065(2) 0.95443(9) 0.0973(19) Uani 1 1 d . . . . .
F18 F 0.1355(5) 0.2168(3) 0.96356(11) 0.0941(17) Uani 1 1 d . . . . .
S7 S -0.46221(9) 0.37056(7) 0.91323(3) 0.0287(2) Uani 1 1 d . . . . .
S8 S -0.23944(9) 0.61848(8) 0.83408(3) 0.0351(3) Uani 1 1 d . . . . .
O7 O -0.6632(2) 0.29644(19) 0.87262(8) 0.0293(6) Uani 1 1 d . . . . .
N7 N -0.5784(3) 0.1710(2) 0.85054(9) 0.0265(7) Uani 1 1 d . . . . .
H7 H -0.5198 0.1364 0.8525 0.032 Uiso 1 1 calc R U . . .
C64 C -0.7299(4) 0.0630(3) 0.84605(12) 0.0329(9) Uani 1 1 d . . . . .
H64A H -0.6825 0.0092 0.8490 0.049 Uiso 1 1 calc R U . . .
H64B H -0.7949 0.0465 0.8313 0.049 Uiso 1 1 calc R U . . .
H64C H -0.7519 0.0842 0.8699 0.049 Uiso 1 1 calc R U . . .
C65 C -0.6688(3) 0.1389(3) 0.82743(11) 0.0267(8) Uani 1 1 d . . . . .
H65 H -0.7200 0.1912 0.8229 0.032 Uiso 1 1 calc R U . . .
C66 C -0.5792(3) 0.2497(3) 0.86886(10) 0.0240(8) Uani 1 1 d . . . . .
C67 C -0.4709(3) 0.2809(3) 0.88248(10) 0.0250(8) Uani 1 1 d . . . . .
C68 C -0.3713(3) 0.2569(3) 0.87105(11) 0.0245(8) Uani 1 1 d . . . . .
H68 H -0.3594 0.2076 0.8549 0.029 Uiso 1 1 calc R U . . .
C69 C -0.2858(3) 0.3134(3) 0.88586(10) 0.0251(8) Uani 1 1 d . . . . .
C70 C -0.3221(4) 0.3777(3) 0.90993(11) 0.0283(8) Uani 1 1 d . . . . .
C71 C -0.2583(4) 0.4472(3) 0.93164(12) 0.0364(10) Uani 1 1 d . . . . .
H71A H -0.1808 0.4312 0.9319 0.055 Uiso 1 1 calc R U . . .
H71B H -0.2837 0.4480 0.9565 0.055 Uiso 1 1 calc R U . . .
H71C H -0.2687 0.5080 0.9208 0.055 Uiso 1 1 calc R U . . .
C72 C -0.1738(3) 0.3075(3) 0.87426(11) 0.0258(8) Uani 1 1 d . . . . .
C74 C 0.0013(4) 0.2404(3) 0.86414(13) 0.0343(10) Uani 1 1 d . . . . .
C76 C -0.1129(3) 0.3750(3) 0.86073(12) 0.0295(8) Uani 1 1 d . . . . .
C77 C -0.3240(4) 0.4449(4) 0.81802(12) 0.0388(11) Uani 1 1 d . . . . .
H77A H -0.2957 0.3846 0.8113 0.058 Uiso 1 1 calc R U . . .
H77B H -0.3525 0.4764 0.7963 0.058 Uiso 1 1 calc R U . . .
H77C H -0.3827 0.4370 0.8351 0.058 Uiso 1 1 calc R U . . .
C78 C -0.2340(4) 0.5008(3) 0.83543(11) 0.0315(9) Uani 1 1 d . . . . .
C79 C -0.1425(3) 0.4716(3) 0.85427(11) 0.0278(8) Uani 1 1 d . . . . .
C80 C -0.0756(3) 0.5455(3) 0.86744(12) 0.0277(8) Uani 1 1 d . . . . .
H80 H -0.0086 0.5374 0.8807 0.033 Uiso 1 1 calc R U . . .
C81 C -0.1194(4) 0.6297(3) 0.85873(12) 0.0318(9) Uani 1 1 d . . . . .
C701 C -0.6205(3) 0.1118(3) 0.79157(11) 0.0291(8) Uani 1 1 d . . . . .
C702 C -0.5616(4) 0.1770(3) 0.77286(12) 0.0370(10) Uani 1 1 d . . . . .
H702 H -0.5584 0.2383 0.7816 0.044 Uiso 1 1 calc R U . . .
C703 C -0.5074(5) 0.1543(4) 0.74164(14) 0.0494(13) Uani 1 1 d . . . . .
H703 H -0.4677 0.1997 0.7291 0.059 Uiso 1 1 calc R U . . .
C704 C -0.5117(4) 0.0645(4) 0.72887(13) 0.0481(13) Uani 1 1 d . . . . .
H704 H -0.4737 0.0478 0.7079 0.058 Uiso 1 1 calc R U . . .
C705 C -0.5710(4) 0.0007(4) 0.74670(13) 0.0415(11) Uani 1 1 d . . . . .
H705 H -0.5751 -0.0602 0.7377 0.050 Uiso 1 1 calc R U . . .
C706 C -0.6253(4) 0.0233(3) 0.77770(12) 0.0322(9) Uani 1 1 d . . . . .
H706 H -0.6663 -0.0222 0.7896 0.039 Uiso 1 1 calc R U . . .
O8A O -0.1338(3) 0.7919(3) 0.86045(12) 0.0337(5) Uiso 0.820(4) 1 d . . P C 5
N8A N 0.0145(4) 0.7293(4) 0.88950(14) 0.0337(5) Uiso 0.820(4) 1 d . . P C 5
H8A1 H 0.0480 0.6782 0.8959 0.040 Uiso 0.820(4) 1 calc R U P C 5
C82A C -0.0783(6) 0.7243(5) 0.86938(18) 0.0337(5) Uiso 0.820(4) 1 d . . P C 5
C83A C 0.0612(5) 0.8162(4) 0.90101(15) 0.0337(5) Uiso 0.820(4) 1 d . . P C 5
H83A H 0.0008 0.8604 0.9054 0.040 Uiso 0.820(4) 1 calc R U P C 5
C84A C 0.1306(5) 0.8540(4) 0.87114(16) 0.0337(5) Uiso 0.820(4) 1 d . . P C 5
H84A H 0.1951 0.8152 0.8686 0.051 Uiso 0.820(4) 1 calc R U P C 5
H84B H 0.1536 0.9166 0.8773 0.051 Uiso 0.820(4) 1 calc R U P C 5
H84C H 0.0879 0.8546 0.8483 0.051 Uiso 0.820(4) 1 calc R U P C 5
C801 C 0.1264(4) 0.8005(4) 0.93671(12) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
C802 C 0.0701(3) 0.7899(4) 0.96843(15) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
H802 H -0.0072 0.7938 0.9679 0.081 Uiso 0.820(4) 1 calc R U P C 5
C803 C 0.1269(4) 0.7735(4) 1.00093(12) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
H803 H 0.0885 0.7662 1.0226 0.081 Uiso 0.820(4) 1 calc R U P C 5
C804 C 0.2400(4) 0.7678(4) 1.00170(12) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
H804 H 0.2789 0.7566 1.0239 0.081 Uiso 0.820(4) 1 calc R U P C 5
C805 C 0.2963(3) 0.7784(4) 0.96997(15) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
H805 H 0.3735 0.7745 0.9705 0.081 Uiso 0.820(4) 1 calc R U P C 5
C806 C 0.2394(4) 0.7948(4) 0.93748(12) 0.0677(9) Uani 0.820(4) 1 d G . P C 5
H806 H 0.2779 0.8021 0.9158 0.081 Uiso 0.820(4) 1 calc R U P C 5
O8B O -0.1561(16) 0.7802(14) 0.8485(5) 0.0337(5) Uiso 0.180(4) 1 d . . P C 6
N8B N 0.002(2) 0.7310(17) 0.8767(7) 0.0337(5) Uiso 0.180(4) 1 d . . P C 6
H8B1 H 0.0387 0.6843 0.8861 0.040 Uiso 0.180(4) 1 calc R U P C 6
C82B C -0.095(3) 0.719(2) 0.8616(8) 0.0337(5) Uiso 0.180(4) 1 d . . P C 6
C83B C 0.049(2) 0.8235(18) 0.8776(7) 0.0337(5) Uiso 0.180(4) 1 d . . P C 6
H83B H -0.0039 0.8621 0.8634 0.040 Uiso 0.180(4) 1 calc R U P C 6
C84B C 0.153(2) 0.8236(18) 0.8554(7) 0.0337(5) Uiso 0.180(4) 1 d . . P C 6
H84D H 0.1946 0.7678 0.8605 0.051 Uiso 0.180(4) 1 calc R U P C 6
H84E H 0.1969 0.8774 0.8618 0.051 Uiso 0.180(4) 1 calc R U P C 6
H84F H 0.1320 0.8258 0.8295 0.051 Uiso 0.180(4) 1 calc R U P C 6
C811 C 0.048(2) 0.8586(16) 0.9127(5) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
C812 C 0.034(2) 0.8045(12) 0.9431(7) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
H812 H 0.0108 0.7426 0.9403 0.081 Uiso 0.180(4) 1 calc R U P C 6
C813 C 0.053(2) 0.8409(15) 0.9774(6) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
H813 H 0.0426 0.8039 0.9982 0.081 Uiso 0.180(4) 1 calc R U P C 6
C814 C 0.086(2) 0.9314(15) 0.9814(5) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
H814 H 0.0990 0.9563 1.0049 0.081 Uiso 0.180(4) 1 calc R U P C 6
C815 C 0.101(2) 0.9856(12) 0.9510(7) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
H815 H 0.1236 1.0475 0.9538 0.081 Uiso 0.180(4) 1 calc R U P C 6
C816 C 0.082(2) 0.9492(15) 0.9167(5) 0.0677(9) Uani 0.180(4) 1 d G . P C 6
H816 H 0.0918 0.9862 0.8959 0.081 Uiso 0.180(4) 1 calc R U P C 6
F19A F -0.1194(6) 0.1696(4) 0.90414(19) 0.0438(15) Uani 0.696(7) 1 d . . P D 7
F20A F -0.1552(5) 0.1617(5) 0.84596(16) 0.0418(14) Uani 0.696(7) 1 d . . P D 7
F21A F 0.0633(4) 0.2496(4) 0.89512(13) 0.0455(12) Uani 0.696(7) 1 d . . P D 7
F22A F 0.0533(4) 0.1801(3) 0.84302(14) 0.0420(12) Uani 0.696(7) 1 d . . P D 7
F23A F 0.0817(3) 0.3903(3) 0.85600(17) 0.0420(13) Uani 0.696(7) 1 d . . P D 7
F24A F -0.0060(3) 0.3292(3) 0.80988(11) 0.0383(11) Uani 0.696(7) 1 d . . P D 7
C73A C -0.1128(8) 0.2186(7) 0.87178(19) 0.0274(11) Uani 0.696(7) 1 d . . P D 7
C75A C -0.0057(6) 0.3373(4) 0.8464(2) 0.0274(11) Uani 0.696(7) 1 d . . P D 7
F19B F -0.0989(15) 0.2004(11) 0.9160(5) 0.055(4) Uani 0.304(7) 1 d . . P D 8
F20B F -0.1672(12) 0.1459(10) 0.8649(6) 0.062(5) Uani 0.304(7) 1 d . . P D 8
F21B F 0.0761(8) 0.1990(9) 0.8828(4) 0.061(4) Uani 0.304(7) 1 d . . P D 8
F22B F -0.0068(15) 0.2046(10) 0.8303(4) 0.076(5) Uani 0.304(7) 1 d . . P D 8
F23B F 0.0656(8) 0.3727(7) 0.8911(3) 0.048(3) Uani 0.304(7) 1 d . . P D 8
F24B F 0.0488(12) 0.3716(10) 0.8328(4) 0.064(5) Uani 0.304(7) 1 d . . P D 8
C73B C -0.117(2) 0.2158(17) 0.8821(5) 0.0274(11) Uani 0.304(7) 1 d . . P D 8
C75B C 0.0009(13) 0.3452(11) 0.8624(5) 0.0274(11) Uani 0.304(7) 1 d . . P D 8


_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
S1 C7 1.713(5) . ?
S1 C4 1.721(4) . ?
S2 C18 1.721(4) . ?
S2 C15 1.723(6) . ?
O1 C3 1.236(5) . ?
O2 C19 1.232(5) . ?
N1 C3 1.338(6) . ?
N1 C2 1.461(5) . ?
N1 H1 0.8800 . ?
N2 C19 1.343(5) . ?
N2 C20 1.465(6) . ?
N2 H2 0.8800 . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.519(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.478(6) . ?
C4 C5 1.363(5) . ?
C5 C6 1.423(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(6) . ?
C6 C9 1.464(6) . ?
C7 C8 1.505(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.355(7) . ?
C9 C10 1.508(7) . ?
C10 F2 1.351(7) . ?
C10 F1 1.352(8) . ?
C10 C11 1.541(6) . ?
C11 F3 1.324(7) . ?
C11 F4 1.329(6) . ?
C11 C12 1.532(8) . ?
C12 F5 1.353(6) . ?
C12 F6 1.361(7) . ?
C12 C13 1.509(6) . ?
C13 C16 1.458(7) . ?
C14 C15 1.495(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.362(7) . ?
C16 C17 1.438(6) . ?
C17 C18 1.360(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.472(6) . ?
C20 C21 1.507(7) . ?
C20 C201 1.524(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C106 1.376(7) . ?
C101 C102 1.385(6) . ?
C102 C103 1.383(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.370(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.405(7) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.383(7) . ?
C201 C202 1.402(6) . ?
C202 C203 1.400(8) . ?
C202 H202 0.9500 . ?
C203 C204 1.376(9) . ?
C203 H203 0.9500 . ?
C204 C205 1.386(8) . ?
C204 H204 0.9500 . ?
C205 C206 1.398(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.715(5) . ?
S3 C25 1.721(4) . ?
S4 C39 1.701(6) . ?
S4 C36 1.719(5) . ?
O3 C24 1.237(5) . ?
N3 C24 1.340(5) . ?
N3 C23 1.465(5) . ?
N3 H3 0.8800 . ?
C22 C23 1.516(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.525(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.472(6) . ?
C25 C26 1.362(6) . ?
C26 C27 1.423(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(5) . ?
C27 C30 1.460(6) . ?
C28 C29 1.496(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.369(6) . ?
C30 C31A 1.49(2) . ?
C30 C31B 1.54(3) . ?
C32 F10A 1.289(8) . ?
C32 F9B 1.319(8) . ?
C32 F9A 1.367(8) . ?
C32 F10B 1.383(7) . ?
C32 C31B 1.39(3) . ?
C32 C33A 1.481(14) . ?
C32 C33B 1.600(16) . ?
C32 C31A 1.630(17) . ?
C34 C37 1.459(6) . ?
C34 C33A 1.504(14) . ?
C34 C33B 1.577(15) . ?
C35 C36 1.489(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.385(6) . ?
C37 C38 1.411(6) . ?
C38 C39 1.369(6) . ?
C38 H38 0.9500 . ?
C39 C40B 1.380(17) . ?
C39 C40A 1.657(18) . ?
C301 C306 1.388(6) . ?
C301 C302 1.391(6) . ?
C302 C303 1.386(7) . ?
C302 H302 0.9500 . ?
C303 C304 1.381(9) . ?
C303 H303 0.9500 . ?
C304 C305 1.385(8) . ?
C304 H304 0.9500 . ?
C305 C306 1.392(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.25(2) . ?
N4A C40A 1.29(2) . ?
N4A C41A 1.479(14) . ?
N4A H4A 0.8800 . ?
C41A C42A 1.50(2) . ?
C41A C401 1.554(15) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.268(18) . ?
N4B C40B 1.332(17) . ?
N4B C41B 1.435(12) . ?
N4B H4B 0.8800 . ?
C41B C42B 1.491(15) . ?
C41B C411 1.502(12) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.406(18) . ?
F8A C31A 1.32(2) . ?
F11A C33A 1.368(14) . ?
F12A C33A 1.341(14) . ?
F7B C31B 1.37(2) . ?
F8B C31B 1.36(3) . ?
F11B C33B 1.301(17) . ?
F12B C33B 1.394(18) . ?
S5 C49 1.698(6) . ?
S5 C46 1.721(4) . ?
S6 C60 1.717(4) . ?
S6 C57 1.718(5) . ?
O5 C45 1.247(5) . ?
O6 C61 1.237(5) . ?
N5 C45 1.337(5) . ?
N5 C44 1.466(6) . ?
N5 H5A 0.8800 . ?
N6 C61 1.345(5) . ?
N6 C62 1.460(5) . ?
N6 H6 0.8800 . ?
C43 C44 1.525(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C501 1.513(6) . ?
C44 H44 1.0000 . ?
C45 C46 1.478(6) . ?
C46 C47 1.359(6) . ?
C47 C48 1.414(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(7) . ?
C48 C51 1.466(7) . ?
C49 C50 1.499(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C55 1.345(7) . ?
C51 C52 1.502(6) . ?
C52 F14 1.339(6) . ?
C52 F13 1.366(7) . ?
C52 C53 1.543(8) . ?
C53 F16 1.318(8) . ?
C53 F15 1.338(6) . ?
C53 C54 1.555(6) . ?
C54 F17 1.339(7) . ?
C54 F18 1.346(8) . ?
C54 C55 1.479(7) . ?
C55 C58 1.465(6) . ?
C56 C57 1.490(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.374(6) . ?
C58 C59 1.425(5) . ?
C59 C60 1.359(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.480(5) . ?
C62 C601 1.522(5) . ?
C62 C63 1.529(6) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C501 C506 1.381(7) . ?
C501 C502 1.391(6) . ?
C502 C503 1.393(8) . ?
C502 H502 0.9500 . ?
C503 C504 1.358(9) . ?
C503 H503 0.9500 . ?
C504 C505 1.366(8) . ?
C504 H504 0.9500 . ?
C505 C506 1.390(7) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C601 C602 1.380(6) . ?
C601 C606 1.393(7) . ?
C602 C603 1.400(6) . ?
C602 H602 0.9500 . ?
C603 C604 1.364(8) . ?
C603 H603 0.9500 . ?
C604 C605 1.400(9) . ?
C604 H604 0.9500 . ?
C605 C606 1.396(7) . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
S7 C70 1.732(5) . ?
S7 C67 1.734(4) . ?
S8 C81 1.715(5) . ?
S8 C78 1.718(5) . ?
O7 C66 1.247(5) . ?
N7 C66 1.334(5) . ?
N7 C65 1.455(5) . ?
N7 H7 0.8800 . ?
C64 C65 1.516(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C701 1.523(6) . ?
C65 H65 1.0000 . ?
C66 C67 1.478(6) . ?
C67 C68 1.353(6) . ?
C68 C69 1.429(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(5) . ?
C69 C72 1.456(6) . ?
C70 C71 1.498(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C76 1.343(6) . ?
C72 C73A 1.501(11) . ?
C72 C73B 1.53(3) . ?
C74 F21B 1.282(12) . ?
C74 F22A 1.351(6) . ?
C74 F22B 1.356(13) . ?
C74 F21A 1.361(6) . ?
C74 C73A 1.474(11) . ?
C74 C75B 1.530(16) . ?
C74 C75A 1.559(8) . ?
C74 C73B 1.66(2) . ?
C76 C75B 1.462(17) . ?
C76 C79 1.473(6) . ?
C76 C75A 1.537(8) . ?
C77 C78 1.502(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.369(6) . ?
C79 C80 1.432(6) . ?
C80 C81 1.375(5) . ?
C80 H80 0.9500 . ?
C81 C82B 1.34(3) . ?
C81 C82A 1.516(8) . ?
C701 C706 1.389(6) . ?
C701 C702 1.394(6) . ?
C702 C703 1.392(7) . ?
C702 H702 0.9500 . ?
C703 C704 1.393(8) . ?
C703 H703 0.9500 . ?
C704 C705 1.365(8) . ?
C704 H704 0.9500 . ?
C705 C706 1.386(6) . ?
C705 H705 0.9500 . ?
C706 H706 0.9500 . ?
O8A C82A 1.236(8) . ?
N8A C82A 1.342(8) . ?
N8A C83A 1.450(8) . ?
N8A H8A1 0.8800 . ?
C83A C84A 1.521(8) . ?
C83A C801 1.538(7) . ?
C83A H83A 1.0000 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 C806 1.3900 . ?
C805 H805 0.9500 . ?
C806 H806 0.9500 . ?
O8B C82B 1.26(4) . ?
N8B C82B 1.31(4) . ?
N8B C83B 1.47(3) . ?
N8B H8B1 0.8800 . ?
C83B C811 1.40(3) . ?
C83B C84B 1.53(4) . ?
C83B H83B 1.0000 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 C813 1.3900 . ?
C812 H812 0.9500 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 C816 1.3900 . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
F19A C73A 1.399(10) . ?
F20A C73A 1.356(11) . ?
F23A C75A 1.360(8) . ?
F24A C75A 1.356(8) . ?
F19B C73B 1.29(3) . ?
F20B C73B 1.34(3) . ?
F23B C75B 1.364(19) . ?
F24B C75B 1.32(2) . ?

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
C7 S1 C4 92.4(2) . . ?
C18 S2 C15 92.3(3) . . ?
C3 N1 C2 119.5(4) . . ?
C3 N1 H1 120.2 . . ?
C2 N1 H1 120.2 . . ?
C19 N2 C20 121.2(4) . . ?
C19 N2 H2 119.4 . . ?
C20 N2 H2 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 112.2(3) . . ?
N1 C2 C1 107.9(3) . . ?
C101 C2 C1 112.0(4) . . ?
N1 C2 H2A 108.2 . . ?
C101 C2 H2A 108.2 . . ?
C1 C2 H2A 108.2 . . ?
O1 C3 N1 122.7(4) . . ?
O1 C3 C4 119.8(4) . . ?
N1 C3 C4 117.5(4) . . ?
C5 C4 C3 130.5(4) . . ?
C5 C4 S1 111.6(3) . . ?
C3 C4 S1 117.8(3) . . ?
C4 C5 C6 112.2(4) . . ?
C4 C5 H5 123.9 . . ?
C6 C5 H5 123.9 . . ?
C7 C6 C5 113.0(4) . . ?
C7 C6 C9 125.3(4) . . ?
C5 C6 C9 121.7(4) . . ?
C6 C7 C8 130.5(5) . . ?
C6 C7 S1 110.7(4) . . ?
C8 C7 S1 118.8(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.7(4) . . ?
C13 C9 C10 110.6(4) . . ?
C6 C9 C10 118.7(4) . . ?
F2 C10 F1 107.3(5) . . ?
F2 C10 C9 111.7(5) . . ?
F1 C10 C9 112.8(4) . . ?
F2 C10 C11 109.7(4) . . ?
F1 C10 C11 110.2(5) . . ?
C9 C10 C11 105.1(4) . . ?
F3 C11 F4 109.0(5) . . ?
F3 C11 C12 109.3(4) . . ?
F4 C11 C12 113.0(5) . . ?
F3 C11 C10 110.4(5) . . ?
F4 C11 C10 111.9(4) . . ?
C12 C11 C10 103.2(4) . . ?
F5 C12 F6 104.8(4) . . ?
F5 C12 C13 112.5(4) . . ?
F6 C12 C13 111.5(5) . . ?
F5 C12 C11 111.9(5) . . ?
F6 C12 C11 110.1(4) . . ?
C13 C12 C11 106.0(4) . . ?
C9 C13 C16 128.4(4) . . ?
C9 C13 C12 110.2(4) . . ?
C16 C13 C12 121.2(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 129.0(6) . . ?
C16 C15 S2 111.1(4) . . ?
C14 C15 S2 119.9(5) . . ?
C15 C16 C17 112.8(5) . . ?
C15 C16 C13 124.8(4) . . ?
C17 C16 C13 122.4(4) . . ?
C18 C17 C16 112.4(4) . . ?
C18 C17 H17 123.8 . . ?
C16 C17 H17 123.8 . . ?
C17 C18 C19 130.4(4) . . ?
C17 C18 S2 111.4(3) . . ?
C19 C18 S2 118.1(3) . . ?
O2 C19 N2 123.0(4) . . ?
O2 C19 C18 120.6(4) . . ?
N2 C19 C18 116.4(4) . . ?
N2 C20 C21 109.9(4) . . ?
N2 C20 C201 110.8(4) . . ?
C21 C20 C201 111.6(4) . . ?
N2 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C201 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C106 C101 C102 118.7(4) . . ?
C106 C101 C2 122.6(4) . . ?
C102 C101 C2 118.6(4) . . ?
C103 C102 C101 121.5(5) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 119.7(5) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C105 C104 C103 119.0(5) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C104 C105 C106 120.7(6) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 120.3(5) . . ?
C101 C106 H106 119.8 . . ?
C105 C106 H106 119.8 . . ?
C206 C201 C202 118.8(4) . . ?
C206 C201 C20 121.2(4) . . ?
C202 C201 C20 120.0(5) . . ?
C203 C202 C201 119.6(5) . . ?
C203 C202 H202 120.2 . . ?
C201 C202 H202 120.2 . . ?
C204 C203 C202 121.0(5) . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
C203 C204 C205 119.8(5) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C204 C205 C206 119.6(5) . . ?
C204 C205 H205 120.2 . . ?
C206 C205 H205 120.2 . . ?
C201 C206 C205 121.2(4) . . ?
C201 C206 H206 119.4 . . ?
C205 C206 H206 119.4 . . ?
C28 S3 C25 92.4(2) . . ?
C39 S4 C36 92.2(2) . . ?
C24 N3 C23 123.9(3) . . ?
C24 N3 H3 118.0 . . ?
C23 N3 H3 118.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.0(4) . . ?
N3 C23 C301 106.4(3) . . ?
C22 C23 C301 115.3(3) . . ?
N3 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C301 C23 H23 108.3 . . ?
O3 C24 N3 123.3(4) . . ?
O3 C24 C25 121.3(3) . . ?
N3 C24 C25 115.2(3) . . ?
C26 C25 C24 128.9(4) . . ?
C26 C25 S3 111.0(3) . . ?
C24 C25 S3 119.6(3) . . ?
C25 C26 C27 113.0(4) . . ?
C25 C26 H26 123.5 . . ?
C27 C26 H26 123.5 . . ?
C28 C27 C26 112.5(4) . . ?
C28 C27 C30 124.4(4) . . ?
C26 C27 C30 123.0(4) . . ?
C27 C28 C29 128.9(4) . . ?
C27 C28 S3 111.0(3) . . ?
C29 C28 S3 120.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 126.3(4) . . ?
C34 C30 C31A 115.2(7) . . ?
C27 C30 C31A 118.0(7) . . ?
C34 C30 C31B 105.6(10) . . ?
C27 C30 C31B 127.5(10) . . ?
F10A C32 F9A 109.5(6) . . ?
F9B C32 F10B 106.7(7) . . ?
F9B C32 C31B 115.4(10) . . ?
F10B C32 C31B 116.0(10) . . ?
F10A C32 C33A 114.1(7) . . ?
F9A C32 C33A 115.4(7) . . ?
F9B C32 C33B 105.4(7) . . ?
F10B C32 C33B 107.1(7) . . ?
C31B C32 C33B 105.4(13) . . ?
F10A C32 C31A 106.0(8) . . ?
F9A C32 C31A 108.8(8) . . ?
C33A C32 C31A 102.3(9) . . ?
C30 C34 C37 128.9(4) . . ?
C30 C34 C33A 106.0(6) . . ?
C37 C34 C33A 124.0(6) . . ?
C30 C34 C33B 112.3(7) . . ?
C37 C34 C33B 117.6(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 130.1(5) . . ?
C37 C36 S4 110.3(4) . . ?
C35 C36 S4 119.6(4) . . ?
C36 C37 C38 113.3(4) . . ?
C36 C37 C34 124.5(4) . . ?
C38 C37 C34 122.2(4) . . ?
C39 C38 C37 111.7(4) . . ?
C39 C38 H38 124.1 . . ?
C37 C38 H38 124.1 . . ?
C38 C39 C40B 137.4(8) . . ?
C38 C39 C40A 122.0(8) . . ?
C38 C39 S4 112.4(4) . . ?
C40B C39 S4 109.9(7) . . ?
C40A C39 S4 125.3(7) . . ?
C306 C301 C302 118.5(4) . . ?
C306 C301 C23 122.6(4) . . ?
C302 C301 C23 118.7(4) . . ?
C303 C302 C301 120.8(5) . . ?
C303 C302 H302 119.6 . . ?
C301 C302 H302 119.6 . . ?
C304 C303 C302 120.3(5) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C303 C304 C305 119.6(5) . . ?
C303 C304 H304 120.2 . . ?
C305 C304 H304 120.2 . . ?
C304 C305 C306 119.9(5) . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C301 C306 C305 120.9(5) . . ?
C301 C306 H306 119.6 . . ?
C305 C306 H306 119.6 . . ?
C40A N4A C41A 121.1(11) . . ?
C40A N4A H4A 119.4 . . ?
C41A N4A H4A 119.4 . . ?
O4A C40A N4A 127.5(15) . . ?
O4A C40A C39 111.8(14) . . ?
N4A C40A C39 120.7(12) . . ?
N4A C41A C42A 111.7(12) . . ?
N4A C41A C401 107.4(8) . . ?
C42A C41A C401 109.9(12) . . ?
N4A C41A H41A 109.3 . . ?
C42A C41A H41A 109.3 . . ?
C401 C41A H41A 109.3 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 120.4(8) . . ?
C406 C401 C41A 119.6(8) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 123.8(11) . . ?
C40B N4B H4B 118.1 . . ?
C41B N4B H4B 118.1 . . ?
O4B C40B N4B 123.2(14) . . ?
O4B C40B C39 122.3(13) . . ?
N4B C40B C39 114.4(11) . . ?
N4B C41B C42B 107.7(8) . . ?
N4B C41B C411 114.2(8) . . ?
C42B C41B C411 112.5(10) . . ?
N4B C41B H41B 107.4 . . ?
C42B C41B H41B 107.4 . . ?
C411 C41B H41B 107.4 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 C41B 117.2(6) . . ?
C416 C411 C41B 122.7(6) . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F8A C31A F7A 104.9(12) . . ?
F8A C31A C30 116.8(15) . . ?
F7A C31A C30 113.8(11) . . ?
F8A C31A C32 112.5(12) . . ?
F7A C31A C32 108.0(13) . . ?
C30 C31A C32 100.8(10) . . ?
F12A C33A F11A 106.4(9) . . ?
F12A C33A C32 111.6(10) . . ?
F11A C33A C32 108.8(10) . . ?
F12A C33A C34 114.5(9) . . ?
F11A C33A C34 107.1(10) . . ?
C32 C33A C34 108.3(8) . . ?
F8B C31B F7B 104.1(19) . . ?
F8B C31B C32 115.1(11) . . ?
F7B C31B C32 111(2) . . ?
F8B C31B C30 110.5(19) . . ?
F7B C31B C30 104.4(10) . . ?
C32 C31B C30 110.6(18) . . ?
F11B C33B F12B 106.4(14) . . ?
F11B C33B C34 113.3(11) . . ?
F12B C33B C34 112.6(10) . . ?
F11B C33B C32 115.5(11) . . ?
F12B C33B C32 109.9(10) . . ?
C34 C33B C32 99.2(10) . . ?
C49 S5 C46 92.2(2) . . ?
C60 S6 C57 91.8(2) . . ?
C45 N5 C44 121.7(4) . . ?
C45 N5 H5A 119.1 . . ?
C44 N5 H5A 119.1 . . ?
C61 N6 C62 118.4(3) . . ?
C61 N6 H6 120.8 . . ?
C62 N6 H6 120.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C501 111.4(4) . . ?
N5 C44 C43 109.3(4) . . ?
C501 C44 C43 112.0(4) . . ?
N5 C44 H44 108.0 . . ?
C501 C44 H44 108.0 . . ?
C43 C44 H44 108.0 . . ?
O5 C45 N5 122.3(4) . . ?
O5 C45 C46 120.4(4) . . ?
N5 C45 C46 117.3(4) . . ?
C47 C46 C45 130.1(4) . . ?
C47 C46 S5 111.7(3) . . ?
C45 C46 S5 118.2(3) . . ?
C46 C47 C48 112.7(4) . . ?
C46 C47 H47 123.6 . . ?
C48 C47 H47 123.6 . . ?
C49 C48 C47 112.1(4) . . ?
C49 C48 C51 124.4(4) . . ?
C47 C48 C51 123.5(4) . . ?
C48 C49 C50 127.8(5) . . ?
C48 C49 S5 111.3(4) . . ?
C50 C49 S5 120.9(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C51 C48 128.8(4) . . ?
C55 C51 C52 111.4(4) . . ?
C48 C51 C52 119.7(4) . . ?
F14 C52 F13 104.7(4) . . ?
F14 C52 C51 114.4(4) . . ?
F13 C52 C51 111.7(5) . . ?
F14 C52 C53 112.2(5) . . ?
F13 C52 C53 109.0(4) . . ?
C51 C52 C53 104.9(4) . . ?
F16 C53 F15 108.9(5) . . ?
F16 C53 C52 108.5(4) . . ?
F15 C53 C52 112.9(5) . . ?
F16 C53 C54 111.0(5) . . ?
F15 C53 C54 112.5(4) . . ?
C52 C53 C54 102.8(4) . . ?
F17 C54 F18 106.5(5) . . ?
F17 C54 C55 113.6(5) . . ?
F18 C54 C55 113.1(5) . . ?
F17 C54 C53 109.3(5) . . ?
F18 C54 C53 108.9(5) . . ?
C55 C54 C53 105.3(4) . . ?
C51 C55 C58 129.6(4) . . ?
C51 C55 C54 110.8(4) . . ?
C58 C55 C54 119.5(4) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 130.8(4) . . ?
C58 C57 S6 110.9(3) . . ?
C56 C57 S6 118.3(4) . . ?
C57 C58 C59 113.2(4) . . ?
C57 C58 C55 126.2(4) . . ?
C59 C58 C55 120.6(4) . . ?
C60 C59 C58 111.6(4) . . ?
C60 C59 H59 124.2 . . ?
C58 C59 H59 124.2 . . ?
C59 C60 C61 130.9(4) . . ?
C59 C60 S6 112.4(3) . . ?
C61 C60 S6 116.7(3) . . ?
O6 C61 N6 122.2(4) . . ?
O6 C61 C60 120.1(4) . . ?
N6 C61 C60 117.6(3) . . ?
N6 C62 C601 112.2(3) . . ?
N6 C62 C63 108.0(3) . . ?
C601 C62 C63 112.8(3) . . ?
N6 C62 H62 107.9 . . ?
C601 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C506 C501 C502 118.4(5) . . ?
C506 C501 C44 121.1(4) . . ?
C502 C501 C44 120.4(5) . . ?
C501 C502 C503 119.5(6) . . ?
C501 C502 H502 120.3 . . ?
C503 C502 H502 120.3 . . ?
C504 C503 C502 121.4(5) . . ?
C504 C503 H503 119.3 . . ?
C502 C503 H503 119.3 . . ?
C503 C504 C505 119.6(5) . . ?
C503 C504 H504 120.2 . . ?
C505 C504 H504 120.2 . . ?
C504 C505 C506 120.1(6) . . ?
C504 C505 H505 119.9 . . ?
C506 C505 H505 119.9 . . ?
C501 C506 C505 120.9(5) . . ?
C501 C506 H506 119.5 . . ?
C505 C506 H506 119.5 . . ?
C602 C601 C606 119.3(4) . . ?
C602 C601 C62 118.8(4) . . ?
C606 C601 C62 122.0(4) . . ?
C601 C602 C603 121.3(5) . . ?
C601 C602 H602 119.4 . . ?
C603 C602 H602 119.4 . . ?
C604 C603 C602 119.3(5) . . ?
C604 C603 H603 120.4 . . ?
C602 C603 H603 120.4 . . ?
C603 C604 C605 120.5(5) . . ?
C603 C604 H604 119.7 . . ?
C605 C604 H604 119.7 . . ?
C606 C605 C604 119.9(5) . . ?
C606 C605 H605 120.1 . . ?
C604 C605 H605 120.1 . . ?
C601 C606 C605 119.7(5) . . ?
C601 C606 H606 120.1 . . ?
C605 C606 H606 120.1 . . ?
C70 S7 C67 92.21(19) . . ?
C81 S8 C78 92.8(2) . . ?
C66 N7 C65 123.8(3) . . ?
C66 N7 H7 118.1 . . ?
C65 N7 H7 118.1 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C64 110.3(3) . . ?
N7 C65 C701 106.5(3) . . ?
C64 C65 C701 114.8(3) . . ?
N7 C65 H65 108.4 . . ?
C64 C65 H65 108.4 . . ?
C701 C65 H65 108.4 . . ?
O7 C66 N7 123.2(4) . . ?
O7 C66 C67 122.1(3) . . ?
N7 C66 C67 114.6(4) . . ?
C68 C67 C66 128.8(4) . . ?
C68 C67 S7 111.3(3) . . ?
C66 C67 S7 119.4(3) . . ?
C67 C68 C69 113.0(3) . . ?
C67 C68 H68 123.5 . . ?
C69 C68 H68 123.5 . . ?
C70 C69 C68 113.0(4) . . ?
C70 C69 C72 124.1(4) . . ?
C68 C69 C72 122.7(3) . . ?
C69 C70 C71 129.2(4) . . ?
C69 C70 S7 110.4(3) . . ?
C71 C70 S7 120.4(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C76 C72 C69 127.5(4) . . ?
C76 C72 C73A 109.0(5) . . ?
C69 C72 C73A 123.2(5) . . ?
C76 C72 C73B 117.2(10) . . ?
C69 C72 C73B 115.0(9) . . ?
F21B C74 F22B 110.1(11) . . ?
F22A C74 F21A 106.8(4) . . ?
F22A C74 C73A 116.2(5) . . ?
F21A C74 C73A 111.6(5) . . ?
F21B C74 C75B 119.7(10) . . ?
F22B C74 C75B 110.3(10) . . ?
F22A C74 C75A 111.6(5) . . ?
F21A C74 C75A 106.7(4) . . ?
C73A C74 C75A 103.7(5) . . ?
F21B C74 C73B 107.7(11) . . ?
F22B C74 C73B 104.4(10) . . ?
C75B C74 C73B 103.4(11) . . ?
C72 C76 C75B 108.1(7) . . ?
C72 C76 C79 128.6(4) . . ?
C75B C76 C79 121.4(7) . . ?
C72 C76 C75A 111.1(4) . . ?
C79 C76 C75A 119.7(4) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 128.9(4) . . ?
C79 C78 S8 110.9(4) . . ?
C77 C78 S8 120.2(3) . . ?
C78 C79 C80 112.9(4) . . ?
C78 C79 C76 125.1(4) . . ?
C80 C79 C76 122.0(4) . . ?
C81 C80 C79 112.2(4) . . ?
C81 C80 H80 123.9 . . ?
C79 C80 H80 123.9 . . ?
C82B C81 C80 139.8(14) . . ?
C80 C81 C82A 128.9(5) . . ?
C82B C81 S8 108.9(14) . . ?
C80 C81 S8 111.2(4) . . ?
C82A C81 S8 119.8(4) . . ?
C706 C701 C702 117.9(4) . . ?
C706 C701 C65 123.4(4) . . ?
C702 C701 C65 118.6(4) . . ?
C703 C702 C701 121.3(5) . . ?
C703 C702 H702 119.3 . . ?
C701 C702 H702 119.3 . . ?
C702 C703 C704 119.4(5) . . ?
C702 C703 H703 120.3 . . ?
C704 C703 H703 120.3 . . ?
C705 C704 C703 119.5(5) . . ?
C705 C704 H704 120.2 . . ?
C703 C704 H704 120.2 . . ?
C704 C705 C706 121.1(5) . . ?
C704 C705 H705 119.5 . . ?
C706 C705 H705 119.5 . . ?
C705 C706 C701 120.8(4) . . ?
C705 C706 H706 119.6 . . ?
C701 C706 H706 119.6 . . ?
C82A N8A C83A 122.1(5) . . ?
C82A N8A H8A1 119.0 . . ?
C83A N8A H8A1 119.0 . . ?
O8A C82A N8A 123.7(6) . . ?
O8A C82A C81 118.7(5) . . ?
N8A C82A C81 117.5(6) . . ?
N8A C83A C84A 109.2(5) . . ?
N8A C83A C801 108.1(5) . . ?
C84A C83A C801 113.0(5) . . ?
N8A C83A H83A 108.8 . . ?
C84A C83A H83A 108.8 . . ?
C801 C83A H83A 108.8 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C802 C801 C806 120.0 . . ?
C802 C801 C83A 118.9(4) . . ?
C806 C801 C83A 121.1(4) . . ?
C801 C802 C803 120.0 . . ?
C801 C802 H802 120.0 . . ?
C803 C802 H802 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H803 120.0 . . ?
C802 C803 H803 120.0 . . ?
C803 C804 C805 120.0 . . ?
C803 C804 H804 120.0 . . ?
C805 C804 H804 120.0 . . ?
C806 C805 C804 120.0 . . ?
C806 C805 H805 120.0 . . ?
C804 C805 H805 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H806 120.0 . . ?
C801 C806 H806 120.0 . . ?
C82B N8B C83B 119(3) . . ?
C82B N8B H8B1 120.5 . . ?
C83B N8B H8B1 120.5 . . ?
O8B C82B N8B 126(3) . . ?
O8B C82B C81 122(2) . . ?
N8B C82B C81 111(3) . . ?
C811 C83B N8B 110(2) . . ?
C811 C83B C84B 122(2) . . ?
N8B C83B C84B 109(2) . . ?
C811 C83B H83B 104.8 . . ?
N8B C83B H83B 104.8 . . ?
C84B C83B H83B 104.8 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C812 C811 C816 120.0 . . ?
C812 C811 C83B 123.3(19) . . ?
C816 C811 C83B 115.8(19) . . ?
C811 C812 C813 120.0 . . ?
C811 C812 H812 120.0 . . ?
C813 C812 H812 120.0 . . ?
C814 C813 C812 120.0 . . ?
C814 C813 H813 120.0 . . ?
C812 C813 H813 120.0 . . ?
C813 C814 C815 120.0 . . ?
C813 C814 H814 120.0 . . ?
C815 C814 H814 120.0 . . ?
C816 C815 C814 120.0 . . ?
C816 C815 H815 120.0 . . ?
C814 C815 H815 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H816 120.0 . . ?
C811 C816 H816 120.0 . . ?
F20A C73A F19A 105.0(7) . . ?
F20A C73A C74 110.0(6) . . ?
F19A C73A C74 110.9(7) . . ?
F20A C73A C72 113.0(7) . . ?
F19A C73A C72 110.2(6) . . ?
C74 C73A C72 107.7(6) . . ?
F24A C75A F23A 106.6(6) . . ?
F24A C75A C76 113.7(5) . . ?
F23A C75A C76 112.6(5) . . ?
F24A C75A C74 109.8(5) . . ?
F23A C75A C74 111.9(6) . . ?
C76 C75A C74 102.4(5) . . ?
F19B C73B F20B 113(2) . . ?
F19B C73B C72 113.7(17) . . ?
F20B C73B C72 112.2(18) . . ?
F19B C73B C74 107.5(18) . . ?
F20B C73B C74 111.5(15) . . ?
C72 C73B C74 97.6(13) . . ?
F24B C75B F23B 107.2(15) . . ?
F24B C75B C76 109.3(14) . . ?
F23B C75B C76 118.4(13) . . ?
F24B C75B C74 109.0(13) . . ?
F23B C75B C74 105.1(12) . . ?
C76 C75B C74 107.4(10) . . ?

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
C3 N1 C2 C101 68.2(5) . . . . ?
C3 N1 C2 C1 -168.1(4) . . . . ?
C2 N1 C3 O1 -3.9(6) . . . . ?
C2 N1 C3 C4 177.4(4) . . . . ?
O1 C3 C4 C5 167.0(5) . . . . ?
N1 C3 C4 C5 -14.3(7) . . . . ?
O1 C3 C4 S1 -10.4(6) . . . . ?
N1 C3 C4 S1 168.3(3) . . . . ?
C7 S1 C4 C5 1.4(5) . . . . ?
C7 S1 C4 C3 179.3(4) . . . . ?
C3 C4 C5 C6 -179.9(5) . . . . ?
S1 C4 C5 C6 -2.4(5) . . . . ?
C4 C5 C6 C7 2.4(7) . . . . ?
C4 C5 C6 C9 -179.8(5) . . . . ?
C5 C6 C7 C8 179.1(8) . . . . ?
C9 C6 C7 C8 1.3(12) . . . . ?
C5 C6 C7 S1 -1.3(7) . . . . ?
C9 C6 C7 S1 -179.1(5) . . . . ?
C4 S1 C7 C6 0.0(6) . . . . ?
C4 S1 C7 C8 179.7(7) . . . . ?
C7 C6 C9 C13 -42.4(9) . . . . ?
C5 C6 C9 C13 140.1(6) . . . . ?
C7 C6 C9 C10 140.7(6) . . . . ?
C5 C6 C9 C10 -36.8(7) . . . . ?
C13 C9 C10 F2 -102.4(5) . . . . ?
C6 C9 C10 F2 75.1(6) . . . . ?
C13 C9 C10 F1 136.7(5) . . . . ?
C6 C9 C10 F1 -45.8(6) . . . . ?
C13 C9 C10 C11 16.6(6) . . . . ?
C6 C9 C10 C11 -166.0(5) . . . . ?
F2 C10 C11 F3 -144.7(5) . . . . ?
F1 C10 C11 F3 -26.8(6) . . . . ?
C9 C10 C11 F3 95.0(5) . . . . ?
F2 C10 C11 F4 -23.2(8) . . . . ?
F1 C10 C11 F4 94.7(6) . . . . ?
C9 C10 C11 F4 -143.5(5) . . . . ?
F2 C10 C11 C12 98.6(6) . . . . ?
F1 C10 C11 C12 -143.5(5) . . . . ?
C9 C10 C11 C12 -21.7(6) . . . . ?
F3 C11 C12 F5 25.3(6) . . . . ?
F4 C11 C12 F5 -96.3(6) . . . . ?
C10 C11 C12 F5 142.7(5) . . . . ?
F3 C11 C12 F6 141.4(4) . . . . ?
F4 C11 C12 F6 19.9(6) . . . . ?
C10 C11 C12 F6 -101.1(5) . . . . ?
F3 C11 C12 C13 -97.8(5) . . . . ?
F4 C11 C12 C13 140.7(5) . . . . ?
C10 C11 C12 C13 19.7(6) . . . . ?
C6 C9 C13 C16 -5.8(9) . . . . ?
C10 C9 C13 C16 171.3(5) . . . . ?
C6 C9 C13 C12 179.0(5) . . . . ?
C10 C9 C13 C12 -3.9(6) . . . . ?
F5 C12 C13 C9 -133.1(5) . . . . ?
F6 C12 C13 C9 109.4(5) . . . . ?
C11 C12 C13 C9 -10.5(6) . . . . ?
F5 C12 C13 C16 51.3(7) . . . . ?
F6 C12 C13 C16 -66.2(6) . . . . ?
C11 C12 C13 C16 173.9(5) . . . . ?
C18 S2 C15 C16 -0.5(6) . . . . ?
C18 S2 C15 C14 180.0(7) . . . . ?
C14 C15 C16 C17 179.1(8) . . . . ?
S2 C15 C16 C17 -0.4(7) . . . . ?
C14 C15 C16 C13 -1.5(13) . . . . ?
S2 C15 C16 C13 179.0(4) . . . . ?
C9 C13 C16 C15 -50.2(9) . . . . ?
C12 C13 C16 C15 124.5(7) . . . . ?
C9 C13 C16 C17 129.1(6) . . . . ?
C12 C13 C16 C17 -56.2(7) . . . . ?
C15 C16 C17 C18 1.4(7) . . . . ?
C13 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 179.5(5) . . . . ?
C16 C17 C18 S2 -1.7(6) . . . . ?
C15 S2 C18 C17 1.3(5) . . . . ?
C15 S2 C18 C19 -179.8(5) . . . . ?
C20 N2 C19 O2 -0.4(7) . . . . ?
C20 N2 C19 C18 177.0(4) . . . . ?
C17 C18 C19 O2 -177.8(5) . . . . ?
S2 C18 C19 O2 3.5(7) . . . . ?
C17 C18 C19 N2 4.7(8) . . . . ?
S2 C18 C19 N2 -173.9(4) . . . . ?
C19 N2 C20 C21 -132.8(5) . . . . ?
C19 N2 C20 C201 103.3(5) . . . . ?
N1 C2 C101 C106 29.9(6) . . . . ?
C1 C2 C101 C106 -91.5(5) . . . . ?
N1 C2 C101 C102 -150.4(4) . . . . ?
C1 C2 C101 C102 88.2(5) . . . . ?
C106 C101 C102 C103 -1.9(7) . . . . ?
C2 C101 C102 C103 178.4(4) . . . . ?
C101 C102 C103 C104 1.2(8) . . . . ?
C102 C103 C104 C105 -0.5(8) . . . . ?
C103 C104 C105 C106 0.6(8) . . . . ?
C102 C101 C106 C105 1.9(8) . . . . ?
C2 C101 C106 C105 -178.4(5) . . . . ?
C104 C105 C106 C101 -1.3(9) . . . . ?
N2 C20 C201 C206 61.7(5) . . . . ?
C21 C20 C201 C206 -61.1(6) . . . . ?
N2 C20 C201 C202 -119.5(4) . . . . ?
C21 C20 C201 C202 117.6(5) . . . . ?
C206 C201 C202 C203 1.4(6) . . . . ?
C20 C201 C202 C203 -177.4(4) . . . . ?
C201 C202 C203 C204 -1.5(7) . . . . ?
C202 C203 C204 C205 1.2(8) . . . . ?
C203 C204 C205 C206 -0.7(7) . . . . ?
C202 C201 C206 C205 -0.9(7) . . . . ?
C20 C201 C206 C205 177.8(4) . . . . ?
C204 C205 C206 C201 0.5(7) . . . . ?
C24 N3 C23 C22 -102.9(4) . . . . ?
C24 N3 C23 C301 131.6(4) . . . . ?
C23 N3 C24 O3 10.1(6) . . . . ?
C23 N3 C24 C25 -165.4(4) . . . . ?
O3 C24 C25 C26 -158.0(4) . . . . ?
N3 C24 C25 C26 17.6(6) . . . . ?
O3 C24 C25 S3 13.0(5) . . . . ?
N3 C24 C25 S3 -171.4(3) . . . . ?
C28 S3 C25 C26 1.3(3) . . . . ?
C28 S3 C25 C24 -171.2(3) . . . . ?
C24 C25 C26 C27 169.0(4) . . . . ?
S3 C25 C26 C27 -2.7(5) . . . . ?
C25 C26 C27 C28 3.1(5) . . . . ?
C25 C26 C27 C30 -173.0(4) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
C30 C27 C28 C29 -4.8(7) . . . . ?
C26 C27 C28 S3 -2.1(5) . . . . ?
C30 C27 C28 S3 173.9(3) . . . . ?
C25 S3 C28 C27 0.5(3) . . . . ?
C25 S3 C28 C29 179.3(4) . . . . ?
C28 C27 C30 C34 -52.9(7) . . . . ?
C26 C27 C30 C34 122.6(5) . . . . ?
C28 C27 C30 C31A 119.0(9) . . . . ?
C26 C27 C30 C31A -65.4(10) . . . . ?
C28 C27 C30 C31B 137.3(11) . . . . ?
C26 C27 C30 C31B -47.1(12) . . . . ?
C27 C30 C34 C37 -2.2(8) . . . . ?
C31A C30 C34 C37 -174.4(9) . . . . ?
C31B C30 C34 C37 169.4(10) . . . . ?
C27 C30 C34 C33A 166.3(6) . . . . ?
C31A C30 C34 C33A -5.9(10) . . . . ?
C27 C30 C34 C33B -169.8(7) . . . . ?
C31B C30 C34 C33B 1.8(12) . . . . ?
C39 S4 C36 C37 0.5(4) . . . . ?
C39 S4 C36 C35 179.6(4) . . . . ?
C35 C36 C37 C38 179.9(4) . . . . ?
S4 C36 C37 C38 -1.1(5) . . . . ?
C35 C36 C37 C34 -0.4(8) . . . . ?
S4 C36 C37 C34 178.7(3) . . . . ?
C30 C34 C37 C36 -48.7(7) . . . . ?
C33A C34 C37 C36 144.7(7) . . . . ?
C33B C34 C37 C36 118.3(8) . . . . ?
C30 C34 C37 C38 131.0(5) . . . . ?
C33A C34 C37 C38 -35.6(9) . . . . ?
C33B C34 C37 C38 -61.9(9) . . . . ?
C36 C37 C38 C39 1.3(5) . . . . ?
C34 C37 C38 C39 -178.5(4) . . . . ?
C37 C38 C39 C40B -174.1(10) . . . . ?
C37 C38 C39 C40A 173.9(8) . . . . ?
C37 C38 C39 S4 -0.9(5) . . . . ?
C36 S4 C39 C38 0.3(4) . . . . ?
C36 S4 C39 C40B 175.4(7) . . . . ?
C36 S4 C39 C40A -174.4(8) . . . . ?
N3 C23 C301 C306 117.6(4) . . . . ?
C22 C23 C301 C306 -4.6(6) . . . . ?
N3 C23 C301 C302 -56.7(5) . . . . ?
C22 C23 C301 C302 -178.9(4) . . . . ?
C306 C301 C302 C303 -0.3(7) . . . . ?
C23 C301 C302 C303 174.3(5) . . . . ?
C301 C302 C303 C304 -0.3(8) . . . . ?
C302 C303 C304 C305 0.2(9) . . . . ?
C303 C304 C305 C306 0.4(8) . . . . ?
C302 C301 C306 C305 1.0(7) . . . . ?
C23 C301 C306 C305 -173.4(4) . . . . ?
C304 C305 C306 C301 -1.1(7) . . . . ?
C41A N4A C40A O4A -5(2) . . . . ?
C41A N4A C40A C39 176.2(11) . . . . ?
C38 C39 C40A O4A -174.7(10) . . . . ?
S4 C39 C40A O4A -0.5(17) . . . . ?
C38 C39 C40A N4A 4.6(18) . . . . ?
S4 C39 C40A N4A 178.7(10) . . . . ?
C40A N4A C41A C42A -87.2(17) . . . . ?
C40A N4A C41A C401 152.2(12) . . . . ?
N4A C41A C401 C402 104.8(8) . . . . ?
C42A C41A C401 C402 -16.9(12) . . . . ?
N4A C41A C401 C406 -74.1(10) . . . . ?
C42A C41A C401 C406 164.2(9) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 -178.9(8) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 178.9(8) . . . . ?
C41B N4B C40B O4B 0.5(18) . . . . ?
C41B N4B C40B C39 179.1(10) . . . . ?
C38 C39 C40B O4B -178.6(9) . . . . ?
S4 C39 C40B O4B 8.1(15) . . . . ?
C38 C39 C40B N4B 2.8(16) . . . . ?
S4 C39 C40B N4B -170.4(8) . . . . ?
C40B N4B C41B C42B -124.0(12) . . . . ?
C40B N4B C41B C411 110.3(12) . . . . ?
N4B C41B C411 C412 -171.9(7) . . . . ?
C42B C41B C411 C412 64.9(10) . . . . ?
N4B C41B C411 C416 10.1(11) . . . . ?
C42B C41B C411 C416 -113.0(9) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C41B C411 C412 C413 -178.0(8) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C41B C411 C416 C415 177.9(9) . . . . ?
C34 C30 C31A F8A -132.8(10) . . . . ?
C27 C30 C31A F8A 54.3(14) . . . . ?
C34 C30 C31A F7A 104.7(11) . . . . ?
C27 C30 C31A F7A -68.2(14) . . . . ?
C34 C30 C31A C32 -10.6(12) . . . . ?
C27 C30 C31A C32 176.5(6) . . . . ?
F10A C32 C31A F8A 27.9(15) . . . . ?
F9A C32 C31A F8A -89.7(14) . . . . ?
C33A C32 C31A F8A 147.7(13) . . . . ?
F10A C32 C31A F7A 143.2(10) . . . . ?
F9A C32 C31A F7A 25.6(13) . . . . ?
C33A C32 C31A F7A -97.0(12) . . . . ?
F10A C32 C31A C30 -97.2(10) . . . . ?
F9A C32 C31A C30 145.2(9) . . . . ?
C33A C32 C31A C30 22.6(12) . . . . ?
F10A C32 C33A F12A -146.7(8) . . . . ?
F9A C32 C33A F12A -18.6(13) . . . . ?
C31A C32 C33A F12A 99.4(11) . . . . ?
F10A C32 C33A F11A -29.6(11) . . . . ?
F9A C32 C33A F11A 98.5(10) . . . . ?
C31A C32 C33A F11A -143.5(10) . . . . ?
F10A C32 C33A C34 86.5(10) . . . . ?
F9A C32 C33A C34 -145.4(7) . . . . ?
C31A C32 C33A C34 -27.5(12) . . . . ?
C30 C34 C33A F12A -103.1(10) . . . . ?
C37 C34 C33A F12A 66.2(12) . . . . ?
C30 C34 C33A F11A 139.3(8) . . . . ?
C37 C34 C33A F11A -51.5(11) . . . . ?
C30 C34 C33A C32 22.1(10) . . . . ?
C37 C34 C33A C32 -168.7(6) . . . . ?
F9B C32 C31B F8B -144.0(16) . . . . ?
F10B C32 C31B F8B -18(3) . . . . ?
C33B C32 C31B F8B 100(2) . . . . ?
F9B C32 C31B F7B -26(2) . . . . ?
F10B C32 C31B F7B 100.1(14) . . . . ?
C33B C32 C31B F7B -141.6(15) . . . . ?
F9B C32 C31B C30 89.9(16) . . . . ?
F10B C32 C31B C30 -144.2(9) . . . . ?
C33B C32 C31B C30 -25.9(15) . . . . ?
C34 C30 C31B F8B -112.6(13) . . . . ?
C27 C30 C31B F8B 58.9(16) . . . . ?
C34 C30 C31B F7B 136.0(14) . . . . ?
C27 C30 C31B F7B -53(2) . . . . ?
C34 C30 C31B C32 16.0(15) . . . . ?
C27 C30 C31B C32 -172.6(7) . . . . ?
C30 C34 C33B F11B -138.7(11) . . . . ?
C37 C34 C33B F11B 52.1(15) . . . . ?
C30 C34 C33B F12B 100.4(10) . . . . ?
C37 C34 C33B F12B -68.7(11) . . . . ?
C30 C34 C33B C32 -15.8(10) . . . . ?
C37 C34 C33B C32 175.1(5) . . . . ?
F9B C32 C33B F11B 23.5(15) . . . . ?
F10B C32 C33B F11B -89.9(13) . . . . ?
C31B C32 C33B F11B 146.0(14) . . . . ?
F9B C32 C33B F12B 143.8(9) . . . . ?
F10B C32 C33B F12B 30.4(12) . . . . ?
C31B C32 C33B F12B -93.7(12) . . . . ?
F9B C32 C33B C34 -98.0(9) . . . . ?
F10B C32 C33B C34 148.6(8) . . . . ?
C31B C32 C33B C34 24.5(12) . . . . ?
C45 N5 C44 C501 107.2(5) . . . . ?
C45 N5 C44 C43 -128.5(4) . . . . ?
C44 N5 C45 O5 -2.3(7) . . . . ?
C44 N5 C45 C46 175.4(4) . . . . ?
O5 C45 C46 C47 177.5(5) . . . . ?
N5 C45 C46 C47 -0.2(7) . . . . ?
O5 C45 C46 S5 -0.1(6) . . . . ?
N5 C45 C46 S5 -177.9(3) . . . . ?
C49 S5 C46 C47 1.1(4) . . . . ?
C49 S5 C46 C45 179.1(4) . . . . ?
C45 C46 C47 C48 -179.2(5) . . . . ?
S5 C46 C47 C48 -1.4(5) . . . . ?
C46 C47 C48 C49 1.1(6) . . . . ?
C46 C47 C48 C51 -177.8(4) . . . . ?
C47 C48 C49 C50 179.5(6) . . . . ?
C51 C48 C49 C50 -1.6(10) . . . . ?
C47 C48 C49 S5 -0.3(6) . . . . ?
C51 C48 C49 S5 178.6(4) . . . . ?
C46 S5 C49 C48 -0.4(5) . . . . ?
C46 S5 C49 C50 179.7(6) . . . . ?
C49 C48 C51 C55 -50.0(8) . . . . ?
C47 C48 C51 C55 128.8(5) . . . . ?
C49 C48 C51 C52 127.0(6) . . . . ?
C47 C48 C51 C52 -54.3(7) . . . . ?
C55 C51 C52 F14 -133.3(5) . . . . ?
C48 C51 C52 F14 49.2(7) . . . . ?
C55 C51 C52 F13 107.9(5) . . . . ?
C48 C51 C52 F13 -69.5(5) . . . . ?
C55 C51 C52 C53 -10.0(6) . . . . ?
C48 C51 C52 C53 172.5(4) . . . . ?
F14 C52 C53 F16 25.9(6) . . . . ?
F13 C52 C53 F16 141.5(5) . . . . ?
C51 C52 C53 F16 -98.8(5) . . . . ?
F14 C52 C53 F15 -94.9(6) . . . . ?
F13 C52 C53 F15 20.6(6) . . . . ?
C51 C52 C53 F15 140.4(5) . . . . ?
F14 C52 C53 C54 143.6(5) . . . . ?
F13 C52 C53 C54 -100.8(5) . . . . ?
C51 C52 C53 C54 18.9(6) . . . . ?
F16 C53 C54 F17 -143.1(5) . . . . ?
F15 C53 C54 F17 -20.8(8) . . . . ?
C52 C53 C54 F17 100.9(6) . . . . ?
F16 C53 C54 F18 -27.1(6) . . . . ?
F15 C53 C54 F18 95.2(6) . . . . ?
C52 C53 C54 F18 -143.1(5) . . . . ?
F16 C53 C54 C55 94.4(6) . . . . ?
F15 C53 C54 C55 -143.2(6) . . . . ?
C52 C53 C54 C55 -21.5(6) . . . . ?
C48 C51 C55 C58 -3.6(9) . . . . ?
C52 C51 C55 C58 179.3(5) . . . . ?
C48 C51 C55 C54 172.9(5) . . . . ?
C52 C51 C55 C54 -4.3(6) . . . . ?
F17 C54 C55 C51 -103.0(5) . . . . ?
F18 C54 C55 C51 135.5(5) . . . . ?
C53 C54 C55 C51 16.7(7) . . . . ?
F17 C54 C55 C58 73.9(7) . . . . ?
F18 C54 C55 C58 -47.7(7) . . . . ?
C53 C54 C55 C58 -166.5(5) . . . . ?
C60 S6 C57 C58 -0.5(4) . . . . ?
C60 S6 C57 C56 179.8(5) . . . . ?
C56 C57 C58 C59 178.4(6) . . . . ?
S6 C57 C58 C59 -1.2(6) . . . . ?
C56 C57 C58 C55 -0.9(10) . . . . ?
S6 C57 C58 C55 179.5(4) . . . . ?
C51 C55 C58 C57 -45.8(9) . . . . ?
C54 C55 C58 C57 138.1(6) . . . . ?
C51 C55 C58 C59 135.0(5) . . . . ?
C54 C55 C58 C59 -41.2(7) . . . . ?
C57 C58 C59 C60 2.9(6) . . . . ?
C55 C58 C59 C60 -177.8(4) . . . . ?
C58 C59 C60 C61 179.8(5) . . . . ?
C58 C59 C60 S6 -3.2(5) . . . . ?
C57 S6 C60 C59 2.2(4) . . . . ?
C57 S6 C60 C61 179.6(4) . . . . ?
C62 N6 C61 O6 -5.4(6) . . . . ?
C62 N6 C61 C60 174.9(4) . . . . ?
C59 C60 C61 O6 168.9(5) . . . . ?
S6 C60 C61 O6 -8.0(6) . . . . ?
C59 C60 C61 N6 -11.5(7) . . . . ?
S6 C60 C61 N6 171.7(3) . . . . ?
C61 N6 C62 C601 67.4(5) . . . . ?
C61 N6 C62 C63 -167.7(4) . . . . ?
N5 C44 C501 C506 61.1(5) . . . . ?
C43 C44 C501 C506 -61.7(6) . . . . ?
N5 C44 C501 C502 -120.4(4) . . . . ?
C43 C44 C501 C502 116.8(5) . . . . ?
C506 C501 C502 C503 0.6(6) . . . . ?
C44 C501 C502 C503 -178.0(4) . . . . ?
C501 C502 C503 C504 -0.4(7) . . . . ?
C502 C503 C504 C505 -0.2(8) . . . . ?
C503 C504 C505 C506 0.5(8) . . . . ?
C502 C501 C506 C505 -0.3(7) . . . . ?
C44 C501 C506 C505 178.3(5) . . . . ?
C504 C505 C506 C501 -0.3(8) . . . . ?
N6 C62 C601 C602 -148.2(4) . . . . ?
C63 C62 C601 C602 89.7(5) . . . . ?
N6 C62 C601 C606 32.6(6) . . . . ?
C63 C62 C601 C606 -89.5(5) . . . . ?
C606 C601 C602 C603 -2.2(7) . . . . ?
C62 C601 C602 C603 178.6(4) . . . . ?
C601 C602 C603 C604 0.6(8) . . . . ?
C602 C603 C604 C605 0.8(8) . . . . ?
C603 C604 C605 C606 -0.6(8) . . . . ?
C602 C601 C606 C605 2.4(7) . . . . ?
C62 C601 C606 C605 -178.4(4) . . . . ?
C604 C605 C606 C601 -1.1(8) . . . . ?
C66 N7 C65 C64 -104.3(4) . . . . ?
C66 N7 C65 C701 130.6(4) . . . . ?
C65 N7 C66 O7 11.8(6) . . . . ?
C65 N7 C66 C67 -164.4(4) . . . . ?
O7 C66 C67 C68 -155.7(4) . . . . ?
N7 C66 C67 C68 20.5(6) . . . . ?
O7 C66 C67 S7 15.0(5) . . . . ?
N7 C66 C67 S7 -168.8(3) . . . . ?
C70 S7 C67 C68 1.2(3) . . . . ?
C70 S7 C67 C66 -171.0(3) . . . . ?
C66 C67 C68 C69 168.9(4) . . . . ?
S7 C67 C68 C69 -2.5(5) . . . . ?
C67 C68 C69 C70 2.8(5) . . . . ?
C67 C68 C69 C72 -172.7(4) . . . . ?
C68 C69 C70 C71 178.3(4) . . . . ?
C72 C69 C70 C71 -6.3(7) . . . . ?
C68 C69 C70 S7 -1.8(4) . . . . ?
C72 C69 C70 S7 173.6(3) . . . . ?
C67 S7 C70 C69 0.3(3) . . . . ?
C67 S7 C70 C71 -179.7(4) . . . . ?
C70 C69 C72 C76 -52.1(6) . . . . ?
C68 C69 C72 C76 122.8(5) . . . . ?
C70 C69 C72 C73A 135.4(5) . . . . ?
C68 C69 C72 C73A -49.6(6) . . . . ?
C70 C69 C72 C73B 121.3(9) . . . . ?
C68 C69 C72 C73B -63.7(10) . . . . ?
C69 C72 C76 C75B 164.4(8) . . . . ?
C73B C72 C76 C75B -8.9(12) . . . . ?
C69 C72 C76 C79 0.2(7) . . . . ?
C73A C72 C76 C79 173.6(5) . . . . ?
C73B C72 C76 C79 -173.1(9) . . . . ?
C69 C72 C76 C75A -171.2(5) . . . . ?
C73A C72 C76 C75A 2.1(6) . . . . ?
C81 S8 C78 C79 0.0(3) . . . . ?
C81 S8 C78 C77 178.6(3) . . . . ?
C77 C78 C79 C80 -179.1(4) . . . . ?
S8 C78 C79 C80 -0.6(5) . . . . ?
C77 C78 C79 C76 1.2(7) . . . . ?
S8 C78 C79 C76 179.7(3) . . . . ?
C72 C76 C79 C78 -51.5(7) . . . . ?
C75B C76 C79 C78 146.2(9) . . . . ?
C75A C76 C79 C78 119.3(5) . . . . ?
C72 C76 C79 C80 128.8(5) . . . . ?
C75B C76 C79 C80 -33.5(10) . . . . ?
C75A C76 C79 C80 -60.4(6) . . . . ?
C78 C79 C80 C81 1.1(5) . . . . ?
C76 C79 C80 C81 -179.2(4) . . . . ?
C79 C80 C81 C82B -176(2) . . . . ?
C79 C80 C81 C82A 175.9(5) . . . . ?
C79 C80 C81 S8 -1.1(4) . . . . ?
C78 S8 C81 C82B 177.1(15) . . . . ?
C78 S8 C81 C80 0.6(3) . . . . ?
C78 S8 C81 C82A -176.7(4) . . . . ?
N7 C65 C701 C706 118.5(4) . . . . ?
C64 C65 C701 C706 -3.9(6) . . . . ?
N7 C65 C701 C702 -56.7(5) . . . . ?
C64 C65 C701 C702 -179.1(4) . . . . ?
C706 C701 C702 C703 -1.2(7) . . . . ?
C65 C701 C702 C703 174.2(4) . . . . ?
C701 C702 C703 C704 -0.2(8) . . . . ?
C702 C703 C704 C705 1.4(8) . . . . ?
C703 C704 C705 C706 -1.2(8) . . . . ?
C704 C705 C706 C701 -0.2(8) . . . . ?
C702 C701 C706 C705 1.4(7) . . . . ?
C65 C701 C706 C705 -173.8(4) . . . . ?
C83A N8A C82A O8A -3.4(10) . . . . ?
C83A N8A C82A C81 179.7(5) . . . . ?
C80 C81 C82A O8A -175.6(5) . . . . ?
S8 C81 C82A O8A 1.1(8) . . . . ?
C80 C81 C82A N8A 1.5(9) . . . . ?
S8 C81 C82A N8A 178.2(5) . . . . ?
C82A N8A C83A C84A -84.8(7) . . . . ?
C82A N8A C83A C801 151.9(6) . . . . ?
N8A C83A C801 C802 -75.9(5) . . . . ?
C84A C83A C801 C802 163.1(4) . . . . ?
N8A C83A C801 C806 102.6(5) . . . . ?
C84A C83A C801 C806 -18.4(6) . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C83A C801 C802 C803 178.5(5) . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C83A C801 C806 C805 -178.5(5) . . . . ?
C83B N8B C82B O8B -3(5) . . . . ?
C83B N8B C82B C81 172(2) . . . . ?
C80 C81 C82B O8B 176.8(15) . . . . ?
S8 C81 C82B O8B 2(3) . . . . ?
C80 C81 C82B N8B 2(4) . . . . ?
S8 C81 C82B N8B -172.9(19) . . . . ?
C82B N8B C83B C811 107(3) . . . . ?
C82B N8B C83B C84B -117(3) . . . . ?
N8B C83B C811 C812 17(3) . . . . ?
C84B C83B C811 C812 -113(3) . . . . ?
N8B C83B C811 C816 -174.5(18) . . . . ?
C84B C83B C811 C816 56(3) . . . . ?
C816 C811 C812 C813 0.0 . . . . ?
C83B C811 C812 C813 169(3) . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 C811 0.0 . . . . ?
C812 C811 C816 C815 0.0 . . . . ?
C83B C811 C816 C815 -169(3) . . . . ?
F22A C74 C73A F20A -22.5(9) . . . . ?
F21A C74 C73A F20A -145.2(6) . . . . ?
C75A C74 C73A F20A 100.3(7) . . . . ?
F22A C74 C73A F19A 93.2(7) . . . . ?
F21A C74 C73A F19A -29.5(8) . . . . ?
C75A C74 C73A F19A -144.1(6) . . . . ?
F22A C74 C73A C72 -146.1(5) . . . . ?
F21A C74 C73A C72 91.2(6) . . . . ?
C75A C74 C73A C72 -23.3(7) . . . . ?
C76 C72 C73A F20A -107.7(6) . . . . ?
C69 C72 C73A F20A 66.0(7) . . . . ?
C76 C72 C73A F19A 135.2(6) . . . . ?
C69 C72 C73A F19A -51.1(8) . . . . ?
C76 C72 C73A C74 14.0(6) . . . . ?
C69 C72 C73A C74 -172.3(4) . . . . ?
C72 C76 C75A F24A 102.1(6) . . . . ?
C79 C76 C75A F24A -70.2(6) . . . . ?
C72 C76 C75A F23A -136.6(6) . . . . ?
C79 C76 C75A F23A 51.1(8) . . . . ?
C72 C76 C75A C74 -16.2(6) . . . . ?
C79 C76 C75A C74 171.5(4) . . . . ?
F22A C74 C75A F24A 28.1(7) . . . . ?
F21A C74 C75A F24A 144.4(5) . . . . ?
C73A C74 C75A F24A -97.6(6) . . . . ?
F22A C74 C75A F23A -90.0(6) . . . . ?
F21A C74 C75A F23A 26.2(7) . . . . ?
C73A C74 C75A F23A 144.2(6) . . . . ?
F22A C74 C75A C76 149.2(5) . . . . ?
F21A C74 C75A C76 -94.5(5) . . . . ?
C73A C74 C75A C76 23.4(6) . . . . ?
C76 C72 C73B F19B 106.0(18) . . . . ?
C69 C72 C73B F19B -68(2) . . . . ?
C76 C72 C73B F20B -123.9(15) . . . . ?
C69 C72 C73B F20B 62.0(17) . . . . ?
C76 C72 C73B C74 -6.9(13) . . . . ?
C69 C72 C73B C74 179.0(6) . . . . ?
F21B C74 C73B F19B 29(2) . . . . ?
F22B C74 C73B F19B 145.6(18) . . . . ?
C75B C74 C73B F19B -99.1(19) . . . . ?
F21B C74 C73B F20B -96.0(19) . . . . ?
F22B C74 C73B F20B 21(2) . . . . ?
C75B C74 C73B F20B 136.4(17) . . . . ?
F21B C74 C73B C72 146.5(11) . . . . ?
F22B C74 C73B C72 -96.6(13) . . . . ?
C75B C74 C73B C72 18.8(13) . . . . ?
C72 C76 C75B F24B 140.3(12) . . . . ?
C79 C76 C75B F24B -54.2(16) . . . . ?
C72 C76 C75B F23B -96.6(13) . . . . ?
C79 C76 C75B F23B 69.0(15) . . . . ?
C72 C76 C75B C74 22.2(12) . . . . ?
C79 C76 C75B C74 -172.3(6) . . . . ?
F21B C74 C75B F24B 96.5(16) . . . . ?
F22B C74 C75B F24B -32.7(17) . . . . ?
C73B C74 C75B F24B -143.8(14) . . . . ?
F21B C74 C75B F23B -18.2(16) . . . . ?
F22B C74 C75B F23B -147.4(12) . . . . ?
C73B C74 C75B F23B 101.5(13) . . . . ?
F21B C74 C75B C76 -145.2(11) . . . . ?
F22B C74 C75B C76 85.6(14) . . . . ?
C73B C74 C75B C76 -25.5(13) . . . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_36_120K
_database_code_depnum_ccdc_archive 'CCDC 1938361'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3036(5)
_cell_length_b                   14.6207(6)
_cell_length_c                   19.2792(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.497(8)
_cell_angle_gamma                90
_cell_volume                     3325.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    75773
_cell_measurement_theta_min      0.658
_cell_measurement_theta_max      16.004

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            75773
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0377
_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       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.658
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15093
_reflns_number_gt                14447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0877P)²+2.1672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6429 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15093
_refine_ls_number_parameters     826
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80546(12) 1.20479(8) 0.41976(7) 0.0543(3) Uani 1 1 d . . . . .
S2 S 0.63707(14) 1.24930(12) 0.66415(8) 0.0692(4) Uani 1 1 d . . . . .
O1 O 0.7099(3) 1.1576(2) 0.26766(17) 0.0423(7) Uani 1 1 d . . . . .
O2 O 0.7497(3) 1.2139(2) 0.81855(18) 0.0479(7) Uani 1 1 d . . . . .
N1 N 0.5849(3) 1.2740(2) 0.23444(18) 0.0332(6) Uani 1 1 d . . . . .
H1 H 0.5536 1.3227 0.2474 0.040 Uiso 1 1 calc R U . . .
N2 N 0.8705(3) 1.3340(3) 0.8394(2) 0.0410(8) Uani 1 1 d . . . . .
H2 H 0.8975 1.3808 0.8208 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4709(5) 1.3133(3) 0.1139(2) 0.0495(11) Uani 1 1 d . . . . .
H1A H 0.4037 1.3227 0.1307 0.074 Uiso 1 1 calc R U . . .
H1B H 0.4474 1.2934 0.0633 0.074 Uiso 1 1 calc R U . . .
H1C H 0.5133 1.3707 0.1180 0.074 Uiso 1 1 calc R U . . .
C2 C 0.5463(4) 1.2400(3) 0.1603(2) 0.0380(8) Uani 1 1 d . . . . .
H2A H 0.6143 1.2319 0.1423 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6687(3) 1.2299(3) 0.2823(2) 0.0342(8) Uani 1 1 d . . . . .
C4 C 0.7119(4) 1.2701(3) 0.3555(2) 0.0399(9) Uani 1 1 d . . . . .
C5 C 0.6946(4) 1.3536(3) 0.3811(2) 0.0358(8) Uani 1 1 d . . . . .
H5 H 0.6488 1.3999 0.3525 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7532(4) 1.3636(3) 0.4560(2) 0.0435(10) Uani 1 1 d . . . . .
C7 C 0.8181(5) 1.2886(3) 0.4846(3) 0.0547(13) Uani 1 1 d . . . . .
C8 C 0.8957(6) 1.2717(5) 0.5582(4) 0.0747(19) Uani 1 1 d . . . . .
H8A H 0.9242 1.3303 0.5809 0.112 Uiso 1 1 calc R U . . .
H8B H 0.9595 1.2339 0.5544 0.112 Uiso 1 1 calc R U . . .
H8C H 0.8543 1.2400 0.5876 0.112 Uiso 1 1 calc R U . . .
C9 C 0.7435(4) 1.4473(3) 0.4954(2) 0.0451(10) Uani 1 1 d . . . . .
C10 C 0.7453(7) 1.5378(4) 0.4597(3) 0.072(2) Uani 1 1 d . . . . .
C11 C 0.7619(7) 1.6098(3) 0.5203(3) 0.0635(16) Uani 1 1 d . . . . .
C12 C 0.7273(6) 1.5586(4) 0.5804(3) 0.0618(15) Uani 1 1 d . . . . .
C13 C 0.7297(4) 1.4588(3) 0.5618(2) 0.0444(10) Uani 1 1 d . . . . .
C14 C 0.5484(6) 1.3022(7) 0.5202(4) 0.086(2) Uani 1 1 d . . . . .
H14A H 0.5424 1.3568 0.4900 0.130 Uiso 1 1 calc R U . . .
H14B H 0.4741 1.2883 0.5270 0.130 Uiso 1 1 calc R U . . .
H14C H 0.5736 1.2503 0.4965 0.130 Uiso 1 1 calc R U . . .
C15 C 0.6323(5) 1.3190(5) 0.5923(3) 0.0655(16) Uani 1 1 d . . . . .
C16 C 0.7113(4) 1.3887(3) 0.6111(2) 0.0462(10) Uani 1 1 d . . . . .
C17 C 0.7755(3) 1.3840(3) 0.6852(2) 0.0380(8) Uani 1 1 d . . . . .
H17 H 0.8326 1.4270 0.7077 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7465(4) 1.3115(3) 0.7204(3) 0.0431(9) Uani 1 1 d . . . . .
C19 C 0.7896(3) 1.2818(3) 0.7964(2) 0.0380(8) Uani 1 1 d . . . . .
C20 C 0.9151(4) 1.3145(3) 0.9175(2) 0.0445(10) Uani 1 1 d . . . . .
H20 H 0.8624 1.2704 0.9311 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9158(4) 1.4021(4) 0.9594(3) 0.0579(13) Uani 1 1 d . . . . .
H21A H 0.9654 1.4469 0.9459 0.087 Uiso 1 1 calc R U . . .
H21B H 0.9437 1.3895 1.0113 0.087 Uiso 1 1 calc R U . . .
H21C H 0.8386 1.4267 0.9480 0.087 Uiso 1 1 calc R U . . .
C101 C 0.4870(3) 1.1478(3) 0.1556(2) 0.0399(8) Uani 1 1 d . . . . .
C102 C 0.4956(4) 1.0867(3) 0.1030(3) 0.0495(11) Uani 1 1 d . . . . .
H102 H 0.5367 1.1033 0.0700 0.059 Uiso 1 1 calc R U . . .
C103 C 0.4444(5) 1.0003(4) 0.0976(3) 0.0589(13) Uani 1 1 d . . . . .
H103 H 0.4512 0.9587 0.0612 0.071 Uiso 1 1 calc R U . . .
C104 C 0.3850(4) 0.9763(4) 0.1443(4) 0.0633(15) Uani 1 1 d . . . . .
H104 H 0.3520 0.9172 0.1416 0.076 Uiso 1 1 calc R U . . .
C105 C 0.3727(5) 1.0378(4) 0.1958(4) 0.0667(15) Uani 1 1 d . . . . .
H105 H 0.3288 1.0216 0.2273 0.080 Uiso 1 1 calc R U . . .
C106 C 0.4243(5) 1.1236(4) 0.2020(3) 0.0549(12) Uani 1 1 d . . . . .
H106 H 0.4164 1.1653 0.2381 0.066 Uiso 1 1 calc R U . . .
C201 C 1.0309(4) 1.2707(3) 0.9347(2) 0.0399(9) Uani 1 1 d . . . . .
C202 C 1.0497(6) 1.1844(3) 0.9662(3) 0.0567(13) Uani 1 1 d . . . . .
H202 H 0.9888 1.1515 0.9756 0.068 Uiso 1 1 calc R U . . .
C203 C 1.1580(7) 1.1462(4) 0.9841(3) 0.0684(18) Uani 1 1 d . . . . .
H203 H 1.1705 1.0876 1.0062 0.082 Uiso 1 1 calc R U . . .
C204 C 1.2464(6) 1.1922(4) 0.9702(3) 0.0638(16) Uani 1 1 d . . . . .
H204 H 1.3196 1.1652 0.9820 0.077 Uiso 1 1 calc R U . . .
C205 C 1.2292(5) 1.2778(4) 0.9391(3) 0.0594(13) Uani 1 1 d . . . . .
H205 H 1.2906 1.3102 0.9300 0.071 Uiso 1 1 calc R U . . .
C206 C 1.1213(4) 1.3167(3) 0.9211(3) 0.0463(10) Uani 1 1 d . . . . .
H206 H 1.1096 1.3755 0.8992 0.056 Uiso 1 1 calc R U . . .
F1 F 0.8287(7) 1.5462(3) 0.4278(3) 0.126(2) Uani 1 1 d . . . . .
F2 F 0.6478(6) 1.5550(3) 0.4085(2) 0.127(3) Uani 1 1 d . . . . .
F3 F 0.8709(5) 1.6311(3) 0.5458(2) 0.0913(13) Uani 1 1 d . . . . .
F4 F 0.7025(5) 1.6857(2) 0.49957(18) 0.0933(15) Uani 1 1 d . . . . .
F5 F 0.7916(5) 1.5795(2) 0.64626(18) 0.0936(16) Uani 1 1 d . . . . .
F6 F 0.6215(5) 1.5858(3) 0.5808(3) 0.1055(17) Uani 1 1 d . . . . .
S3 S 0.62100(9) 0.89236(7) 0.67418(5) 0.0397(2) Uani 1 1 d . . . . .
S4 S 0.92177(10) 0.64737(9) 0.83404(7) 0.0485(3) Uani 1 1 d . . . . .
O3 O 0.4614(2) 0.96613(19) 0.75504(17) 0.0394(6) Uani 1 1 d . . . . .
N3 N 0.5664(3) 1.0918(2) 0.79906(19) 0.0362(7) Uani 1 1 d . . . . .
H3 H 0.6231 1.1262 0.7953 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4194(4) 1.2000(3) 0.8075(3) 0.0449(9) Uani 1 1 d . . . . .
H22A H 0.4642 1.2521 0.7990 0.067 Uiso 1 1 calc R U . . .
H22B H 0.3722 1.2194 0.8381 0.067 Uiso 1 1 calc R U . . .
H22C H 0.3708 1.1777 0.7611 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4982(3) 1.1242(3) 0.8449(2) 0.0359(8) Uani 1 1 d . . . . .
H23 H 0.4509 1.0721 0.8533 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5481(3) 1.0133(3) 0.7626(2) 0.0321(7) Uani 1 1 d . . . . .
C25 C 0.6421(3) 0.9820(3) 0.7351(2) 0.0333(7) Uani 1 1 d . . . . .
C26 C 0.7534(3) 1.0067(3) 0.7574(2) 0.0332(7) Uani 1 1 d . . . . .
H26 H 0.7813 1.0563 0.7893 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8236(3) 0.9501(3) 0.7279(2) 0.0328(7) Uani 1 1 d . . . . .
C28 C 0.7634(4) 0.8858(3) 0.6802(2) 0.0372(8) Uani 1 1 d . . . . .
C29 C 0.8054(5) 0.8157(3) 0.6374(3) 0.0509(11) Uani 1 1 d . . . . .
H29A H 0.8823 0.8317 0.6364 0.076 Uiso 1 1 calc R U . . .
H29B H 0.7551 0.8141 0.5878 0.076 Uiso 1 1 calc R U . . .
H29C H 0.8063 0.7555 0.6598 0.076 Uiso 1 1 calc R U . . .
C30 C 0.9467(4) 0.9568(3) 0.7502(2) 0.0353(8) Uani 1 1 d . . . . .
C32 C 1.1328(4) 1.0231(3) 0.7705(3) 0.0452(10) Uani 1 1 d . . . . .
C34 C 1.0215(4) 0.8890(3) 0.7781(2) 0.0403(8) Uani 1 1 d . . . . .
C35 C 0.8554(4) 0.8217(4) 0.8658(3) 0.0526(12) Uani 1 1 d . . . . .
H35A H 0.8923 0.8808 0.8803 0.079 Uiso 1 1 calc R U . . .
H35B H 0.8468 0.7896 0.9085 0.079 Uiso 1 1 calc R U . . .
H35C H 0.7806 0.8315 0.8314 0.079 Uiso 1 1 calc R U . . .
C36 C 0.9262(4) 0.7654(3) 0.8308(2) 0.0417(9) Uani 1 1 d . . . . .
C37 C 0.9989(4) 0.7932(3) 0.7921(2) 0.0378(8) Uani 1 1 d . . . . .
C38 C 1.0516(3) 0.7192(3) 0.7664(2) 0.0373(8) Uani 1 1 d . . . . .
H38 H 1.1052 0.7267 0.7398 0.045 Uiso 1 1 calc R U . . .
C39 C 1.0165(4) 0.6355(3) 0.7842(2) 0.0430(9) Uani 1 1 d . . . . .
C301 C 0.5812(3) 1.1502(3) 0.9173(2) 0.0385(8) Uani 1 1 d . . . . .
C302 C 0.6573(4) 1.0850(4) 0.9544(3) 0.0512(11) Uani 1 1 d . . . . .
H302 H 0.6526 1.0241 0.9366 0.061 Uiso 1 1 calc R U . . .
C303 C 0.7407(5) 1.1078(5) 1.0178(3) 0.0658(15) Uani 1 1 d . . . . .
H303 H 0.7917 1.0623 1.0433 0.079 Uiso 1 1 calc R U . . .
C304 C 0.7492(5) 1.1962(5) 1.0438(3) 0.0639(15) Uani 1 1 d . . . . .
H304 H 0.8069 1.2120 1.0864 0.077 Uiso 1 1 calc R U . . .
C305 C 0.6741(5) 1.2612(4) 1.0076(3) 0.0564(12) Uani 1 1 d . . . . .
H305 H 0.6795 1.3220 1.0256 0.068 Uiso 1 1 calc R U . . .
C306 C 0.5895(4) 1.2384(3) 0.9446(2) 0.0428(9) Uani 1 1 d . . . . .
H306 H 0.5373 1.2838 0.9202 0.051 Uiso 1 1 calc R U . . .
O4A O 1.0006(4) 0.4727(3) 0.7804(3) 0.0429(5) Uiso 0.740(4) 1 d . . P A 1
N4A N 1.1212(5) 0.5343(4) 0.7233(3) 0.0429(5) Uiso 0.740(4) 1 d . . P A 1
H4A H 1.1489 0.5852 0.7107 0.052 Uiso 0.740(4) 1 calc R U P A 1
C40A C 1.0473(6) 0.5395(5) 0.7626(4) 0.0429(5) Uiso 0.740(4) 1 d . . P A 1
C41A C 1.1567(5) 0.4473(5) 0.7008(4) 0.0429(5) Uiso 0.740(4) 1 d . . P A 1
H41A H 1.0926 0.4027 0.6924 0.052 Uiso 0.740(4) 1 calc R U P A 1
C42A C 1.2574(5) 0.4111(4) 0.7612(3) 0.0429(5) Uiso 0.740(4) 1 d . . P A 1
H42A H 1.3241 0.4492 0.7643 0.064 Uiso 0.740(4) 1 calc R U P A 1
H42B H 1.2735 0.3479 0.7504 0.064 Uiso 0.740(4) 1 calc R U P A 1
H42C H 1.2389 0.4131 0.8074 0.064 Uiso 0.740(4) 1 calc R U P A 1
C401 C 1.1875(7) 0.4622(5) 0.6299(3) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
C402 C 1.1017(5) 0.4732(5) 0.5657(4) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
H402 H 1.0246 0.4702 0.5657 0.106 Uiso 0.740(4) 1 calc R U P A 1
C403 C 1.1287(6) 0.4886(5) 0.5014(3) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
H403 H 1.0701 0.4961 0.4574 0.106 Uiso 0.740(4) 1 calc R U P A 1
C404 C 1.2416(7) 0.4929(5) 0.5013(3) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
H404 H 1.2600 0.5034 0.4574 0.106 Uiso 0.740(4) 1 calc R U P A 1
C405 C 1.3274(5) 0.4819(5) 0.5656(4) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
H405 H 1.4045 0.4849 0.5655 0.106 Uiso 0.740(4) 1 calc R U P A 1
C406 C 1.3003(6) 0.4665(5) 0.6299(3) 0.0886(12) Uani 0.740(4) 1 d G . P A 1
H406 H 1.3590 0.4590 0.6738 0.106 Uiso 0.740(4) 1 calc R U P A 1
O4B O 0.9866(11) 0.4857(9) 0.8053(8) 0.0429(5) Uiso 0.260(4) 1 d . . P A 2
N4B N 1.1200(13) 0.5326(11) 0.7527(9) 0.0429(5) Uiso 0.260(4) 1 d . . P A 2
H4B H 1.1517 0.5803 0.7385 0.052 Uiso 0.260(4) 1 calc R U P A 2
C40B C 1.0367(17) 0.5487(14) 0.7807(10) 0.0429(5) Uiso 0.260(4) 1 d . . P A 2
C41B C 1.1654(15) 0.4427(13) 0.7430(10) 0.0429(5) Uiso 0.260(4) 1 d . . P A 2
H41B H 1.1241 0.4006 0.7676 0.052 Uiso 0.260(4) 1 calc R U P A 2
C42B C 1.2902(15) 0.4404(13) 0.7939(10) 0.0429(5) Uiso 0.260(4) 1 d . . P A 2
H42D H 1.3303 0.3878 0.7815 0.064 Uiso 0.260(4) 1 calc R U P A 2
H42E H 1.2890 0.4352 0.8444 0.064 Uiso 0.260(4) 1 calc R U P A 2
H42F H 1.3294 0.4969 0.7877 0.064 Uiso 0.260(4) 1 calc R U P A 2
C411 C 1.139(2) 0.4094(12) 0.6739(9) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
C412 C 1.094(2) 0.4634(9) 0.6132(11) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
H412 H 1.0770 0.5259 0.6186 0.106 Uiso 0.260(4) 1 calc R U P A 2
C413 C 1.0746(19) 0.4260(12) 0.5444(9) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
H413 H 1.0442 0.4629 0.5029 0.106 Uiso 0.260(4) 1 calc R U P A 2
C414 C 1.100(2) 0.3346(12) 0.5365(9) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
H414 H 1.0864 0.3090 0.4895 0.106 Uiso 0.260(4) 1 calc R U P A 2
C415 C 1.144(2) 0.2805(9) 0.5972(11) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
H415 H 1.1614 0.2181 0.5918 0.106 Uiso 0.260(4) 1 calc R U P A 2
C416 C 1.1637(19) 0.3180(12) 0.6660(9) 0.0886(12) Uani 0.260(4) 1 d G . P A 2
H416 H 1.1941 0.2810 0.7075 0.106 Uiso 0.260(4) 1 calc R U P A 2
F7A F 0.9726(8) 1.0923(5) 0.6911(4) 0.0589(18) Uani 0.665(8) 1 d . . P B 3
F8A F 0.9937(5) 1.1027(5) 0.8053(4) 0.0544(15) Uani 0.665(8) 1 d . . P B 3
F9A F 1.1639(5) 1.0137(5) 0.7088(3) 0.0610(15) Uani 0.665(8) 1 d . . P B 3
F10A F 1.2055(5) 1.0828(3) 0.8128(3) 0.0571(14) Uani 0.665(8) 1 d . . P B 3
F11A F 1.2207(4) 0.8734(3) 0.7883(4) 0.0552(14) Uani 0.665(8) 1 d . . P B 3
F12A F 1.1787(4) 0.9355(3) 0.8800(2) 0.0519(12) Uani 0.665(8) 1 d . . P B 3
C31A C 1.0119(9) 1.0456(9) 0.7543(5) 0.0396(13) Uani 0.665(8) 1 d . . P B 3
C33A C 1.1439(6) 0.9261(5) 0.8065(5) 0.0396(13) Uani 0.665(8) 1 d . . P B 3
F7B F 0.9781(15) 1.0662(12) 0.6646(9) 0.063(4) Uani 0.335(8) 1 d . . P B 4
F8B F 0.9619(12) 1.1197(8) 0.7642(12) 0.075(5) Uani 0.335(8) 1 d . . P B 4
F9B F 1.1873(9) 1.0649(9) 0.7299(8) 0.070(3) Uani 0.335(8) 1 d . . P B 4
F10B F 1.1586(12) 1.0588(10) 0.8346(8) 0.082(4) Uani 0.335(8) 1 d . . P B 4
F11B F 1.1677(8) 0.8905(6) 0.7175(7) 0.062(3) Uani 0.335(8) 1 d . . P B 4
F12B F 1.2131(9) 0.8936(10) 0.8338(9) 0.078(5) Uani 0.335(8) 1 d . . P B 4
C31B C 0.994(2) 1.0463(19) 0.7364(11) 0.0396(13) Uani 0.335(8) 1 d . . P B 4
C33B C 1.1340(13) 0.9194(10) 0.7724(9) 0.0396(13) Uani 0.335(8) 1 d . . P B 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.721(4) . ?
S1 C7 1.725(5) . ?
S2 C15 1.707(6) . ?
S2 C18 1.728(4) . ?
O1 C3 1.239(5) . ?
O2 C19 1.236(5) . ?
N1 C3 1.338(5) . ?
N1 C2 1.459(5) . ?
N1 H1 0.8800 . ?
N2 C19 1.338(5) . ?
N2 C20 1.476(6) . ?
N2 H2 0.8800 . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.523(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.480(6) . ?
C4 C5 1.355(5) . ?
C5 C6 1.428(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(6) . ?
C6 C9 1.462(6) . ?
C7 C8 1.488(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.350(7) . ?
C9 C10 1.495(7) . ?
C10 F2 1.343(8) . ?
C10 F1 1.344(10) . ?
C10 C11 1.542(7) . ?
C11 F4 1.326(6) . ?
C11 F3 1.327(9) . ?
C11 C12 1.538(9) . ?
C12 F5 1.328(6) . ?
C12 F6 1.364(8) . ?
C12 C13 1.505(6) . ?
C13 C16 1.458(7) . ?
C14 C15 1.498(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.383(7) . ?
C16 C17 1.425(6) . ?
C17 C18 1.360(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.475(6) . ?
C20 C201 1.509(7) . ?
C20 C21 1.514(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.378(7) . ?
C101 C106 1.384(7) . ?
C102 C103 1.401(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.358(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.379(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.395(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.388(7) . ?
C201 C202 1.391(6) . ?
C202 C203 1.394(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.369(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.377(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.394(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.725(4) . ?
S3 C25 1.730(4) . ?
S4 C39 1.716(5) . ?
S4 C36 1.728(5) . ?
O3 C24 1.243(5) . ?
N3 C24 1.331(5) . ?
N3 C23 1.460(5) . ?
N3 H3 0.8800 . ?
C22 C23 1.515(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.524(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.475(6) . ?
C25 C26 1.363(6) . ?
C26 C27 1.426(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(5) . ?
C27 C30 1.455(6) . ?
C28 C29 1.497(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.355(6) . ?
C30 C31B 1.49(3) . ?
C30 C31A 1.516(13) . ?
C32 F10B 1.296(12) . ?
C32 F9B 1.317(11) . ?
C32 F10A 1.347(7) . ?
C32 F9A 1.356(7) . ?
C32 C31A 1.468(12) . ?
C32 C33B 1.516(15) . ?
C32 C33A 1.568(9) . ?
C32 C31B 1.68(2) . ?
C34 C37 1.468(6) . ?
C34 C33B 1.488(15) . ?
C34 C33A 1.547(8) . ?
C35 C36 1.490(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.380(6) . ?
C37 C38 1.420(6) . ?
C38 C39 1.373(6) . ?
C38 H38 0.9500 . ?
C39 C40B 1.30(2) . ?
C39 C40A 1.542(9) . ?
C301 C302 1.384(6) . ?
C301 C306 1.386(6) . ?
C302 C303 1.395(8) . ?
C302 H302 0.9500 . ?
C303 C304 1.379(10) . ?
C303 H303 0.9500 . ?
C304 C305 1.369(9) . ?
C304 H304 0.9500 . ?
C305 C306 1.398(7) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.231(9) . ?
N4A C40A 1.341(9) . ?
N4A C41A 1.451(8) . ?
N4A H4A 0.8800 . ?
C41A C42A 1.532(9) . ?
C41A C401 1.535(8) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.27(2) . ?
N4B C40B 1.31(2) . ?
N4B C41B 1.46(2) . ?
N4B H4B 0.8800 . ?
C41B C411 1.37(2) . ?
C41B C42B 1.57(2) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.360(14) . ?
F8A C31A 1.355(12) . ?
F11A C33A 1.341(9) . ?
F12A C33A 1.365(9) . ?
F7B C31B 1.37(3) . ?
F8B C31B 1.31(3) . ?
F11B C33B 1.312(19) . ?
F12B C33B 1.35(2) . ?

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
C4 S1 C7 91.8(2) . . ?
C15 S2 C18 92.1(3) . . ?
C3 N1 C2 119.0(3) . . ?
C3 N1 H1 120.5 . . ?
C2 N1 H1 120.5 . . ?
C19 N2 C20 121.1(4) . . ?
C19 N2 H2 119.4 . . ?
C20 N2 H2 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 112.2(3) . . ?
N1 C2 C1 108.0(3) . . ?
C101 C2 C1 112.6(4) . . ?
N1 C2 H2A 108.0 . . ?
C101 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
O1 C3 N1 122.5(4) . . ?
O1 C3 C4 119.8(4) . . ?
N1 C3 C4 117.7(3) . . ?
C5 C4 C3 130.8(4) . . ?
C5 C4 S1 112.3(3) . . ?
C3 C4 S1 116.8(3) . . ?
C4 C5 C6 112.0(4) . . ?
C4 C5 H5 124.0 . . ?
C6 C5 H5 124.0 . . ?
C7 C6 C5 113.0(4) . . ?
C7 C6 C9 125.7(4) . . ?
C5 C6 C9 121.3(4) . . ?
C6 C7 C8 130.9(5) . . ?
C6 C7 S1 110.7(3) . . ?
C8 C7 S1 118.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.4(4) . . ?
C13 C9 C10 110.4(4) . . ?
C6 C9 C10 119.2(4) . . ?
F2 C10 F1 106.5(6) . . ?
F2 C10 C9 112.2(6) . . ?
F1 C10 C9 113.8(5) . . ?
F2 C10 C11 109.2(5) . . ?
F1 C10 C11 109.3(6) . . ?
C9 C10 C11 105.8(4) . . ?
F4 C11 F3 109.1(5) . . ?
F4 C11 C12 112.8(6) . . ?
F3 C11 C12 107.6(5) . . ?
F4 C11 C10 113.5(5) . . ?
F3 C11 C10 110.1(6) . . ?
C12 C11 C10 103.4(4) . . ?
F5 C12 F6 103.8(5) . . ?
F5 C12 C13 113.8(4) . . ?
F6 C12 C13 111.6(6) . . ?
F5 C12 C11 113.0(6) . . ?
F6 C12 C11 109.4(5) . . ?
C13 C12 C11 105.4(4) . . ?
C9 C13 C16 128.0(4) . . ?
C9 C13 C12 111.2(4) . . ?
C16 C13 C12 120.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 127.7(6) . . ?
C16 C15 S2 111.6(4) . . ?
C14 C15 S2 120.7(5) . . ?
C15 C16 C17 112.1(4) . . ?
C15 C16 C13 125.1(4) . . ?
C17 C16 C13 122.9(4) . . ?
C18 C17 C16 112.8(4) . . ?
C18 C17 H17 123.6 . . ?
C16 C17 H17 123.6 . . ?
C17 C18 C19 130.8(4) . . ?
C17 C18 S2 111.4(3) . . ?
C19 C18 S2 117.7(3) . . ?
O2 C19 N2 122.9(4) . . ?
O2 C19 C18 120.8(4) . . ?
N2 C19 C18 116.3(4) . . ?
N2 C20 C201 111.2(4) . . ?
N2 C20 C21 108.9(4) . . ?
C201 C20 C21 112.3(4) . . ?
N2 C20 H20 108.1 . . ?
C201 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.9(5) . . ?
C102 C101 C2 118.9(4) . . ?
C106 C101 C2 122.2(4) . . ?
C101 C102 C103 120.9(5) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 119.9(5) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 119.9(5) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.5(6) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 119.8(6) . . ?
C101 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C206 C201 C202 118.6(5) . . ?
C206 C201 C20 120.7(4) . . ?
C202 C201 C20 120.7(5) . . ?
C201 C202 C203 120.0(6) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.7(5) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C205 119.9(5) . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 119.9(6) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C201 C206 C205 120.8(5) . . ?
C201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C28 S3 C25 92.45(19) . . ?
C39 S4 C36 92.7(2) . . ?
C24 N3 C23 124.0(3) . . ?
C24 N3 H3 118.0 . . ?
C23 N3 H3 118.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.4(4) . . ?
N3 C23 C301 106.5(3) . . ?
C22 C23 C301 115.2(3) . . ?
N3 C23 H23 108.2 . . ?
C22 C23 H23 108.2 . . ?
C301 C23 H23 108.2 . . ?
O3 C24 N3 123.5(4) . . ?
O3 C24 C25 121.3(3) . . ?
N3 C24 C25 115.1(3) . . ?
C26 C25 C24 128.7(3) . . ?
C26 C25 S3 111.0(3) . . ?
C24 C25 S3 119.8(3) . . ?
C25 C26 C27 112.9(3) . . ?
C25 C26 H26 123.5 . . ?
C27 C26 H26 123.5 . . ?
C28 C27 C26 113.0(4) . . ?
C28 C27 C30 124.1(4) . . ?
C26 C27 C30 122.7(3) . . ?
C27 C28 C29 129.2(4) . . ?
C27 C28 S3 110.5(3) . . ?
C29 C28 S3 120.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 126.9(4) . . ?
C34 C30 C31B 117.1(10) . . ?
C27 C30 C31B 115.9(10) . . ?
C34 C30 C31A 108.4(5) . . ?
C27 C30 C31A 124.3(5) . . ?
F10B C32 F9B 110.6(11) . . ?
F10A C32 F9A 107.0(5) . . ?
F10A C32 C31A 116.3(6) . . ?
F9A C32 C31A 111.0(6) . . ?
F10B C32 C33B 112.4(10) . . ?
F9B C32 C33B 118.4(9) . . ?
F10A C32 C33A 111.0(5) . . ?
F9A C32 C33A 106.6(5) . . ?
C31A C32 C33A 104.6(6) . . ?
F10B C32 C31B 103.8(11) . . ?
F9B C32 C31B 107.7(11) . . ?
C33B C32 C31B 102.4(12) . . ?
C30 C34 C37 128.9(4) . . ?
C30 C34 C33B 107.1(7) . . ?
C37 C34 C33B 121.8(7) . . ?
C30 C34 C33A 111.5(4) . . ?
C37 C34 C33A 119.0(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.4(4) . . ?
C37 C36 S4 110.2(4) . . ?
C35 C36 S4 120.4(3) . . ?
C36 C37 C38 113.3(4) . . ?
C36 C37 C34 124.4(4) . . ?
C38 C37 C34 122.3(4) . . ?
C39 C38 C37 112.6(4) . . ?
C39 C38 H38 123.7 . . ?
C37 C38 H38 123.7 . . ?
C40B C39 C38 141.1(10) . . ?
C38 C39 C40A 128.6(5) . . ?
C40B C39 S4 107.4(9) . . ?
C38 C39 S4 111.2(4) . . ?
C40A C39 S4 120.1(4) . . ?
C302 C301 C306 118.5(4) . . ?
C302 C301 C23 118.7(4) . . ?
C306 C301 C23 122.5(4) . . ?
C301 C302 C303 120.7(5) . . ?
C301 C302 H302 119.7 . . ?
C303 C302 H302 119.7 . . ?
C304 C303 C302 120.2(5) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C305 C304 C303 119.7(5) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
C304 C305 C306 120.4(5) . . ?
C304 C305 H305 119.8 . . ?
C306 C305 H305 119.8 . . ?
C301 C306 C305 120.6(5) . . ?
C301 C306 H306 119.7 . . ?
C305 C306 H306 119.7 . . ?
C40A N4A C41A 121.9(6) . . ?
C40A N4A H4A 119.1 . . ?
C41A N4A H4A 119.1 . . ?
O4A C40A N4A 124.0(6) . . ?
O4A C40A C39 118.4(5) . . ?
N4A C40A C39 117.6(6) . . ?
N4A C41A C42A 108.9(5) . . ?
N4A C41A C401 108.2(5) . . ?
C42A C41A C401 112.0(5) . . ?
N4A C41A H41A 109.2 . . ?
C42A C41A H41A 109.2 . . ?
C401 C41A H41A 109.2 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 119.6(5) . . ?
C406 C401 C41A 120.4(5) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 125.9(17) . . ?
C40B N4B H4B 117.0 . . ?
C41B N4B H4B 117.0 . . ?
O4B C40B C39 124.5(16) . . ?
O4B C40B N4B 122.9(19) . . ?
C39 C40B N4B 112.5(17) . . ?
C411 C41B N4B 116.8(17) . . ?
C411 C41B C42B 121.6(17) . . ?
N4B C41B C42B 106.2(14) . . ?
C411 C41B H41B 103.2 . . ?
N4B C41B H41B 103.2 . . ?
C42B C41B H41B 103.2 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 123.1(15) . . ?
C41B C411 C416 116.8(15) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F8A C31A F7A 104.5(9) . . ?
F8A C31A C32 110.5(7) . . ?
F7A C31A C32 112.5(10) . . ?
F8A C31A C30 111.8(9) . . ?
F7A C31A C30 109.6(7) . . ?
C32 C31A C30 108.0(8) . . ?
F11A C33A F12A 107.0(7) . . ?
F11A C33A C34 113.2(6) . . ?
F12A C33A C34 113.0(6) . . ?
F11A C33A C32 112.5(6) . . ?
F12A C33A C32 109.3(5) . . ?
C34 C33A C32 101.9(5) . . ?
F8B C31B F7B 105(2) . . ?
F8B C31B C30 118(2) . . ?
F7B C31B C30 114.5(16) . . ?
F8B C31B C32 113.5(16) . . ?
F7B C31B C32 106.3(18) . . ?
C30 C31B C32 99.2(15) . . ?
F11B C33B F12B 107.5(14) . . ?
F11B C33B C34 118.4(12) . . ?
F12B C33B C34 107.8(13) . . ?
F11B C33B C32 107.8(12) . . ?
F12B C33B C32 107.5(13) . . ?
C34 C33B C32 107.3(9) . . ?

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
C3 N1 C2 C101 67.8(5) . . . . ?
C3 N1 C2 C1 -167.5(4) . . . . ?
C2 N1 C3 O1 -5.0(6) . . . . ?
C2 N1 C3 C4 175.4(4) . . . . ?
O1 C3 C4 C5 168.2(5) . . . . ?
N1 C3 C4 C5 -12.2(7) . . . . ?
O1 C3 C4 S1 -8.3(6) . . . . ?
N1 C3 C4 S1 171.3(3) . . . . ?
C7 S1 C4 C5 2.5(4) . . . . ?
C7 S1 C4 C3 179.7(4) . . . . ?
C3 C4 C5 C6 179.9(5) . . . . ?
S1 C4 C5 C6 -3.5(5) . . . . ?
C4 C5 C6 C7 2.9(6) . . . . ?
C4 C5 C6 C9 -178.0(5) . . . . ?
C5 C6 C7 C8 177.0(7) . . . . ?
C9 C6 C7 C8 -2.1(11) . . . . ?
C5 C6 C7 S1 -1.0(6) . . . . ?
C9 C6 C7 S1 180.0(4) . . . . ?
C4 S1 C7 C6 -0.8(5) . . . . ?
C4 S1 C7 C8 -179.0(6) . . . . ?
C7 C6 C9 C13 -44.4(9) . . . . ?
C5 C6 C9 C13 136.6(6) . . . . ?
C7 C6 C9 C10 137.5(6) . . . . ?
C5 C6 C9 C10 -41.5(8) . . . . ?
C13 C9 C10 F2 -104.4(6) . . . . ?
C6 C9 C10 F2 74.0(7) . . . . ?
C13 C9 C10 F1 134.5(5) . . . . ?
C6 C9 C10 F1 -47.0(8) . . . . ?
C13 C9 C10 C11 14.5(8) . . . . ?
C6 C9 C10 C11 -167.0(5) . . . . ?
F2 C10 C11 F4 -20.8(9) . . . . ?
F1 C10 C11 F4 95.4(8) . . . . ?
C9 C10 C11 F4 -141.7(6) . . . . ?
F2 C10 C11 F3 -143.5(6) . . . . ?
F1 C10 C11 F3 -27.3(6) . . . . ?
C9 C10 C11 F3 95.6(6) . . . . ?
F2 C10 C11 C12 101.8(6) . . . . ?
F1 C10 C11 C12 -142.0(6) . . . . ?
C9 C10 C11 C12 -19.1(7) . . . . ?
F4 C11 C12 F5 -94.9(7) . . . . ?
F3 C11 C12 F5 25.5(6) . . . . ?
C10 C11 C12 F5 142.0(6) . . . . ?
F4 C11 C12 F6 20.2(7) . . . . ?
F3 C11 C12 F6 140.6(5) . . . . ?
C10 C11 C12 F6 -102.9(6) . . . . ?
F4 C11 C12 C13 140.2(5) . . . . ?
F3 C11 C12 C13 -99.3(5) . . . . ?
C10 C11 C12 C13 17.2(7) . . . . ?
C6 C9 C13 C16 -5.4(9) . . . . ?
C10 C9 C13 C16 172.8(5) . . . . ?
C6 C9 C13 C12 178.5(5) . . . . ?
C10 C9 C13 C12 -3.3(7) . . . . ?
F5 C12 C13 C9 -133.7(6) . . . . ?
F6 C12 C13 C9 109.3(5) . . . . ?
C11 C12 C13 C9 -9.3(7) . . . . ?
F5 C12 C13 C16 49.9(8) . . . . ?
F6 C12 C13 C16 -67.1(6) . . . . ?
C11 C12 C13 C16 174.3(5) . . . . ?
C18 S2 C15 C16 -0.8(5) . . . . ?
C18 S2 C15 C14 -179.8(7) . . . . ?
C14 C15 C16 C17 178.8(7) . . . . ?
S2 C15 C16 C17 -0.1(7) . . . . ?
C14 C15 C16 C13 -2.0(11) . . . . ?
S2 C15 C16 C13 179.1(4) . . . . ?
C9 C13 C16 C15 -48.8(9) . . . . ?
C12 C13 C16 C15 127.0(6) . . . . ?
C9 C13 C16 C17 130.3(6) . . . . ?
C12 C13 C16 C17 -53.9(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C13 C16 C17 C18 -178.0(5) . . . . ?
C16 C17 C18 C19 -179.2(5) . . . . ?
C16 C17 C18 S2 -1.7(5) . . . . ?
C15 S2 C18 C17 1.4(5) . . . . ?
C15 S2 C18 C19 179.2(4) . . . . ?
C20 N2 C19 O2 -1.7(7) . . . . ?
C20 N2 C19 C18 176.2(4) . . . . ?
C17 C18 C19 O2 178.4(5) . . . . ?
S2 C18 C19 O2 1.0(6) . . . . ?
C17 C18 C19 N2 0.5(8) . . . . ?
S2 C18 C19 N2 -176.8(4) . . . . ?
C19 N2 C20 C201 104.3(5) . . . . ?
C19 N2 C20 C21 -131.4(5) . . . . ?
N1 C2 C101 C102 -147.9(4) . . . . ?
C1 C2 C101 C102 89.9(5) . . . . ?
N1 C2 C101 C106 32.4(6) . . . . ?
C1 C2 C101 C106 -89.7(5) . . . . ?
C106 C101 C102 C103 -1.6(7) . . . . ?
C2 C101 C102 C103 178.7(5) . . . . ?
C101 C102 C103 C104 0.3(8) . . . . ?
C102 C103 C104 C105 1.7(9) . . . . ?
C103 C104 C105 C106 -2.3(9) . . . . ?
C102 C101 C106 C105 1.0(8) . . . . ?
C2 C101 C106 C105 -179.3(5) . . . . ?
C104 C105 C106 C101 0.9(9) . . . . ?
N2 C20 C201 C206 61.3(5) . . . . ?
C21 C20 C201 C206 -61.0(6) . . . . ?
N2 C20 C201 C202 -120.3(4) . . . . ?
C21 C20 C201 C202 117.4(5) . . . . ?
C206 C201 C202 C203 0.7(7) . . . . ?
C20 C201 C202 C203 -177.8(4) . . . . ?
C201 C202 C203 C204 -0.9(8) . . . . ?
C202 C203 C204 C205 0.9(8) . . . . ?
C203 C204 C205 C206 -0.8(8) . . . . ?
C202 C201 C206 C205 -0.6(7) . . . . ?
C20 C201 C206 C205 177.9(5) . . . . ?
C204 C205 C206 C201 0.7(8) . . . . ?
C24 N3 C23 C22 -104.5(4) . . . . ?
C24 N3 C23 C301 129.7(4) . . . . ?
C23 N3 C24 O3 11.2(6) . . . . ?
C23 N3 C24 C25 -165.0(4) . . . . ?
O3 C24 C25 C26 -156.4(4) . . . . ?
N3 C24 C25 C26 19.9(6) . . . . ?
O3 C24 C25 S3 14.8(5) . . . . ?
N3 C24 C25 S3 -169.0(3) . . . . ?
C28 S3 C25 C26 1.4(3) . . . . ?
C28 S3 C25 C24 -171.2(3) . . . . ?
C24 C25 C26 C27 168.9(4) . . . . ?
S3 C25 C26 C27 -2.8(4) . . . . ?
C25 C26 C27 C28 3.2(5) . . . . ?
C25 C26 C27 C30 -172.9(4) . . . . ?
C26 C27 C28 C29 178.7(4) . . . . ?
C30 C27 C28 C29 -5.2(7) . . . . ?
C26 C27 C28 S3 -2.1(4) . . . . ?
C30 C27 C28 S3 174.0(3) . . . . ?
C25 S3 C28 C27 0.4(3) . . . . ?
C25 S3 C28 C29 179.7(4) . . . . ?
C28 C27 C30 C34 -53.2(6) . . . . ?
C26 C27 C30 C34 122.5(5) . . . . ?
C28 C27 C30 C31B 122.6(10) . . . . ?
C26 C27 C30 C31B -61.7(11) . . . . ?
C28 C27 C30 C31A 134.7(6) . . . . ?
C26 C27 C30 C31A -49.6(7) . . . . ?
C27 C30 C34 C37 0.6(7) . . . . ?
C31B C30 C34 C37 -175.1(10) . . . . ?
C31A C30 C34 C37 173.8(6) . . . . ?
C27 C30 C34 C33B 163.8(7) . . . . ?
C31B C30 C34 C33B -11.9(13) . . . . ?
C27 C30 C34 C33A -170.8(5) . . . . ?
C31A C30 C34 C33A 2.3(6) . . . . ?
C39 S4 C36 C37 0.1(3) . . . . ?
C39 S4 C36 C35 178.9(4) . . . . ?
C35 C36 C37 C38 -179.6(4) . . . . ?
S4 C36 C37 C38 -0.9(5) . . . . ?
C35 C36 C37 C34 0.5(7) . . . . ?
S4 C36 C37 C34 179.2(3) . . . . ?
C30 C34 C37 C36 -51.7(7) . . . . ?
C33B C34 C37 C36 147.3(9) . . . . ?
C33A C34 C37 C36 119.3(5) . . . . ?
C30 C34 C37 C38 128.4(5) . . . . ?
C33B C34 C37 C38 -32.6(10) . . . . ?
C33A C34 C37 C38 -60.6(6) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C34 C37 C38 C39 -178.6(4) . . . . ?
C37 C38 C39 C40B -174.5(15) . . . . ?
C37 C38 C39 C40A 175.8(5) . . . . ?
C37 C38 C39 S4 -1.4(5) . . . . ?
C36 S4 C39 C40B 176.2(10) . . . . ?
C36 S4 C39 C38 0.7(3) . . . . ?
C36 S4 C39 C40A -176.7(4) . . . . ?
N3 C23 C301 C302 -56.2(5) . . . . ?
C22 C23 C301 C302 -179.1(4) . . . . ?
N3 C23 C301 C306 118.5(4) . . . . ?
C22 C23 C301 C306 -4.3(6) . . . . ?
C306 C301 C302 C303 -0.2(7) . . . . ?
C23 C301 C302 C303 174.8(5) . . . . ?
C301 C302 C303 C304 -0.9(9) . . . . ?
C302 C303 C304 C305 1.2(9) . . . . ?
C303 C304 C305 C306 -0.4(9) . . . . ?
C302 C301 C306 C305 1.0(7) . . . . ?
C23 C301 C306 C305 -173.8(4) . . . . ?
C304 C305 C306 C301 -0.7(8) . . . . ?
C41A N4A C40A O4A -2.9(11) . . . . ?
C41A N4A C40A C39 179.3(5) . . . . ?
C38 C39 C40A O4A -175.2(5) . . . . ?
S4 C39 C40A O4A 1.7(8) . . . . ?
C38 C39 C40A N4A 2.6(9) . . . . ?
S4 C39 C40A N4A 179.6(5) . . . . ?
C40A N4A C41A C42A -86.5(7) . . . . ?
C40A N4A C41A C401 151.5(6) . . . . ?
N4A C41A C401 C402 -75.5(6) . . . . ?
C42A C41A C401 C402 164.5(5) . . . . ?
N4A C41A C401 C406 103.2(5) . . . . ?
C42A C41A C401 C406 -16.8(7) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 178.7(6) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 -178.7(6) . . . . ?
C38 C39 C40B O4B 178.5(11) . . . . ?
S4 C39 C40B O4B 5(2) . . . . ?
C38 C39 C40B N4B 2(3) . . . . ?
S4 C39 C40B N4B -170.9(13) . . . . ?
C41B N4B C40B O4B 2(3) . . . . ?
C41B N4B C40B C39 178.4(16) . . . . ?
C40B N4B C41B C411 106(2) . . . . ?
C40B N4B C41B C42B -115(2) . . . . ?
N4B C41B C411 C412 15(2) . . . . ?
C42B C41B C411 C412 -117.9(19) . . . . ?
N4B C41B C411 C416 -168.6(14) . . . . ?
C42B C41B C411 C416 59(2) . . . . ?
C41B C411 C412 C413 177(2) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -177(2) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
F10A C32 C31A F8A -22.7(11) . . . . ?
F9A C32 C31A F8A -145.2(8) . . . . ?
C33A C32 C31A F8A 100.1(9) . . . . ?
F10A C32 C31A F7A 93.7(8) . . . . ?
F9A C32 C31A F7A -28.9(10) . . . . ?
C33A C32 C31A F7A -143.5(8) . . . . ?
F10A C32 C31A C30 -145.3(6) . . . . ?
F9A C32 C31A C30 92.2(8) . . . . ?
C33A C32 C31A C30 -22.5(8) . . . . ?
C34 C30 C31A F8A -108.5(7) . . . . ?
C27 C30 C31A F8A 64.9(8) . . . . ?
C34 C30 C31A F7A 136.1(8) . . . . ?
C27 C30 C31A F7A -50.5(11) . . . . ?
C34 C30 C31A C32 13.2(8) . . . . ?
C27 C30 C31A C32 -173.4(4) . . . . ?
C30 C34 C33A F11A -136.6(6) . . . . ?
C37 C34 C33A F11A 50.9(9) . . . . ?
C30 C34 C33A F12A 101.5(6) . . . . ?
C37 C34 C33A F12A -70.9(7) . . . . ?
C30 C34 C33A C32 -15.6(6) . . . . ?
C37 C34 C33A C32 171.9(4) . . . . ?
F10A C32 C33A F11A -89.8(7) . . . . ?
F9A C32 C33A F11A 26.4(8) . . . . ?
C31A C32 C33A F11A 144.1(7) . . . . ?
F10A C32 C33A F12A 28.9(7) . . . . ?
F9A C32 C33A F12A 145.1(6) . . . . ?
C31A C32 C33A F12A -97.2(7) . . . . ?
F10A C32 C33A C34 148.7(5) . . . . ?
F9A C32 C33A C34 -95.1(6) . . . . ?
C31A C32 C33A C34 22.6(7) . . . . ?
C34 C30 C31B F8B -127.2(16) . . . . ?
C27 C30 C31B F8B 56.6(19) . . . . ?
C34 C30 C31B F7B 108.3(17) . . . . ?
C27 C30 C31B F7B -68(2) . . . . ?
C34 C30 C31B C32 -4.5(14) . . . . ?
C27 C30 C31B C32 179.3(6) . . . . ?
F10B C32 C31B F8B 27(2) . . . . ?
F9B C32 C31B F8B -91(2) . . . . ?
C33B C32 C31B F8B 143.9(19) . . . . ?
F10B C32 C31B F7B 142.2(18) . . . . ?
F9B C32 C31B F7B 25(2) . . . . ?
C33B C32 C31B F7B -100.7(19) . . . . ?
F10B C32 C31B C30 -98.8(13) . . . . ?
F9B C32 C31B C30 143.8(11) . . . . ?
C33B C32 C31B C30 18.3(13) . . . . ?
C30 C34 C33B F11B -97.6(13) . . . . ?
C37 C34 C33B F11B 67.0(15) . . . . ?
C30 C34 C33B F12B 140.1(12) . . . . ?
C37 C34 C33B F12B -55.2(15) . . . . ?
C30 C34 C33B C32 24.6(12) . . . . ?
C37 C34 C33B C32 -170.7(6) . . . . ?
F10B C32 C33B F11B -146.7(12) . . . . ?
F9B C32 C33B F11B -15.7(16) . . . . ?
C31B C32 C33B F11B 102.5(14) . . . . ?
F10B C32 C33B F12B -31.1(15) . . . . ?
F9B C32 C33B F12B 100.0(15) . . . . ?
C31B C32 C33B F12B -141.8(14) . . . . ?
F10B C32 C33B C34 84.7(13) . . . . ?
F9B C32 C33B C34 -144.3(10) . . . . ?
C31B C32 C33B C34 -26.1(13) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_6_UV10
_database_code_depnum_ccdc_archive 'CCDC 1938357'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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 0.0037 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0007 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0019 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0451 0.0414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.131(11)
_cell_length_b                   14.308(12)
_cell_length_c                   36.28(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.678(7)
_cell_angle_gamma                90
_cell_volume                     6295(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    94738
_cell_measurement_theta_min      0.892
_cell_measurement_theta_max      15.618

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4146
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            94738
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_av_R_equivalents  0.1041
_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       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.892
_diffrn_reflns_theta_max         15.618
_diffrn_reflns_theta_full        14.404
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             28643
_reflns_number_gt                11292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.984

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3907 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         28643
_refine_ls_number_parameters     1517
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2743
_refine_ls_wR_factor_gt          0.2186
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.6523(3) 0.55785(19) 0.45928(9) 0.0581(9) Uani 0.900(5) 1 d . . P A 1
S2A S 0.9428(4) 0.5150(3) 0.58094(10) 0.0805(14) Uani 0.900(5) 1 d . . P A 1
S1B S 0.763(2) 0.5622(16) 0.4700(8) 0.0581(9) Uani 0.100(5) 1 d . . P A 2
S2B S 0.818(4) 0.537(3) 0.5664(11) 0.095(14) Uani 0.100(5) 1 d . . P A 2
O1 O 0.6717(6) 0.6046(5) 0.3836(2) 0.0525(18) Uani 1 1 d . . . . .
O2 O 0.9092(6) 0.5487(5) 0.6581(2) 0.0543(19) Uani 1 1 d . . . . .
N1 N 0.7805(6) 0.4902(5) 0.3668(2) 0.0422(19) Uani 1 1 d . . . . .
H1 H 0.8180 0.4399 0.3734 0.051 Uiso 1 1 calc R U . . .
N2 N 0.8006(7) 0.4287(6) 0.6688(2) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.7642 0.3807 0.6594 0.058 Uiso 1 1 calc R U . . .
C1 C 0.8373(10) 0.4502(8) 0.3068(3) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.9118 0.4375 0.3167 0.092 Uiso 1 1 calc R U . . .
H1B H 0.8414 0.4719 0.2813 0.092 Uiso 1 1 calc R U . . .
H1C H 0.7932 0.3929 0.3075 0.092 Uiso 1 1 calc R U . . .
C2 C 0.7845(9) 0.5241(7) 0.3296(3) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.7070 0.5329 0.3201 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7207(8) 0.5343(6) 0.3909(3) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.7129(9) 0.4938(7) 0.4273(3) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.7436(8) 0.4104(6) 0.4400(3) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.7767 0.3634 0.4255 0.053 Uiso 1 1 calc R U . . .
C6 C 0.7215(10) 0.4004(7) 0.4770(3) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.6723(11) 0.4758(8) 0.4915(3) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.6325(14) 0.4919(9) 0.5284(4) 0.086(5) Uani 1 1 d . . . . .
H8A H 0.6278 0.4321 0.5414 0.129 Uiso 1 1 calc R U . . .
H8B H 0.5592 0.5207 0.5266 0.129 Uiso 1 1 calc R U . . .
H8C H 0.6835 0.5335 0.5418 0.129 Uiso 1 1 calc R U . . .
C9 C 0.7540(11) 0.3165(7) 0.4965(3) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.7349(16) 0.2247(8) 0.4801(3) 0.083(5) Uani 1 1 d . . . . .
C11 C 0.7548(15) 0.1558(8) 0.5088(4) 0.078(4) Uani 1 1 d . . . . .
C12 C 0.8094(16) 0.2049(9) 0.5402(4) 0.086(5) Uani 1 1 d . . . . .
C13 C 0.8009(9) 0.3058(7) 0.5302(3) 0.051(3) Uani 1 1 d . . . . .
C14 C 0.9594(14) 0.4611(12) 0.5093(4) 0.106(6) Uani 1 1 d . . . . .
H14A H 0.9793 0.4018 0.4977 0.159 Uiso 1 1 calc R U . . .
H14B H 1.0256 0.4998 0.5127 0.159 Uiso 1 1 calc R U . . .
H14C H 0.9054 0.4940 0.4934 0.159 Uiso 1 1 calc R U . . .
C15 C 0.9123(13) 0.4429(10) 0.5447(4) 0.079(4) Uani 1 1 d . . . . .
C16 C 0.8444(9) 0.3755(8) 0.5546(3) 0.054(3) Uani 1 1 d . . . . .
C17 C 0.8165(8) 0.3800(6) 0.5919(3) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.7692 0.3368 0.6035 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8645(9) 0.4522(7) 0.6089(3) 0.051(3) Uani 1 1 d . . . . .
C19 C 0.8583(8) 0.4810(7) 0.6475(3) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.7951(10) 0.4483(8) 0.7082(3) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.8568 0.4915 0.7155 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8104(11) 0.3596(9) 0.7283(4) 0.079(4) Uani 1 1 d . . . . .
H21A H 0.7456 0.3198 0.7240 0.118 Uiso 1 1 calc R U . . .
H21B H 0.8196 0.3723 0.7547 0.118 Uiso 1 1 calc R U . . .
H21C H 0.8761 0.3276 0.7195 0.118 Uiso 1 1 calc R U . . .
C101 C 0.8413(6) 0.6140(4) 0.3276(2) 0.056(3) Uani 1 1 d G . . . .
C102 C 0.8043(6) 0.6780(5) 0.30116(19) 0.061(3) Uani 1 1 d G . . . .
H102 H 0.7447 0.6623 0.2847 0.073 Uiso 1 1 calc R U . . .
C103 C 0.8545(7) 0.7650(5) 0.2988(2) 0.076(4) Uani 1 1 d G . . . .
H103 H 0.8293 0.8088 0.2807 0.091 Uiso 1 1 calc R U . . .
C104 C 0.9417(7) 0.7880(4) 0.3228(3) 0.084(5) Uani 1 1 d G . . . .
H104 H 0.9761 0.8475 0.3212 0.100 Uiso 1 1 calc R U . . .
C105 C 0.9787(6) 0.7240(6) 0.3492(2) 0.084(4) Uani 1 1 d G . . . .
H105 H 1.0383 0.7397 0.3656 0.101 Uiso 1 1 calc R U . . .
C106 C 0.9284(6) 0.6370(5) 0.3516(2) 0.076(4) Uani 1 1 d G . . . .
H106 H 0.9537 0.5932 0.3696 0.091 Uiso 1 1 calc R U . . .
C201 C 0.6904(5) 0.4932(5) 0.7167(2) 0.053(3) Uani 1 1 d G . . . .
C202 C 0.6899(7) 0.5810(5) 0.7331(2) 0.070(4) Uani 1 1 d G . . . .
H202 H 0.7573 0.6131 0.7378 0.084 Uiso 1 1 calc R U . . .
C203 C 0.5906(9) 0.6217(4) 0.7426(2) 0.090(5) Uani 1 1 d G . . . .
H203 H 0.5903 0.6817 0.7538 0.108 Uiso 1 1 calc R U . . .
C204 C 0.4919(7) 0.5746(7) 0.7357(2) 0.088(5) Uani 1 1 d G . . . .
H204 H 0.4241 0.6025 0.7422 0.106 Uiso 1 1 calc R U . . .
C205 C 0.4925(5) 0.4869(7) 0.7193(2) 0.085(4) Uani 1 1 d G . . . .
H205 H 0.4250 0.4547 0.7146 0.102 Uiso 1 1 calc R U . . .
C206 C 0.5917(6) 0.4461(4) 0.7098(2) 0.062(3) Uani 1 1 d G . . . .
H206 H 0.5921 0.3861 0.6986 0.074 Uiso 1 1 calc R U . . .
F1 F 0.6406(12) 0.2171(6) 0.4639(3) 0.153(6) Uani 1 1 d . . . . .
F2 F 0.8037(14) 0.2092(6) 0.4536(3) 0.166(6) Uani 1 1 d . . . . .
F3 F 0.6524(10) 0.1328(8) 0.5228(3) 0.132(4) Uani 1 1 d . . . . .
F4 F 0.8019(9) 0.0808(6) 0.4994(2) 0.110(3) Uani 1 1 d . . . . .
F5 F 0.7740(12) 0.1841(5) 0.5717(2) 0.141(5) Uani 1 1 d . . . . .
F6 F 0.9176(10) 0.1786(8) 0.5407(3) 0.137(4) Uani 1 1 d . . . . .
S3A S 0.9676(3) 0.87112(19) 0.58731(8) 0.0452(8) Uani 0.903(6) 1 d . . P B 3
S4A S 0.7441(3) 1.1164(2) 0.66695(10) 0.0558(9) Uani 0.903(6) 1 d . . P B 3
C28A C 0.8285(9) 0.8785(7) 0.5903(3) 0.0417(18) Uani 0.903(6) 1 d . . P B 3
C36A C 0.7378(9) 0.9971(7) 0.6654(3) 0.0417(18) Uani 0.903(6) 1 d . . P B 3
S3B S 0.973(2) 0.915(2) 0.6302(14) 0.085(14) Uani 0.097(6) 1 d . . P B 4
S4B S 0.781(3) 1.092(2) 0.6386(13) 0.080(13) Uani 0.097(6) 1 d . . P B 4
C28B C 0.822(8) 0.909(6) 0.611(2) 0.0417(18) Uani 0.097(6) 1 d . . P B 4
C36B C 0.744(8) 0.969(6) 0.642(2) 0.0417(18) Uani 0.097(6) 1 d . . P B 4
O3 O 1.1642(6) 0.7982(5) 0.6284(2) 0.0517(18) Uani 1 1 d . . . . .
N3 N 1.0818(6) 0.6719(5) 0.6495(2) 0.0420(19) Uani 1 1 d . . . . .
H3 H 1.0223 0.6368 0.6476 0.050 Uiso 1 1 calc R U . . .
C22 C 1.2317(10) 0.5631(8) 0.6536(3) 0.059(3) Uani 1 1 d . . . . .
H22A H 1.1818 0.5105 0.6485 0.088 Uiso 1 1 calc R U . . .
H22B H 1.2932 0.5424 0.6697 0.088 Uiso 1 1 calc R U . . .
H22C H 1.2602 0.5865 0.6303 0.088 Uiso 1 1 calc R U . . .
C23 C 1.1708(8) 0.6388(6) 0.6720(3) 0.047(2) Uani 1 1 d . . . . .
H23 H 1.2232 0.6921 0.6760 0.056 Uiso 1 1 calc R U . . .
C24 C 1.0813(8) 0.7508(6) 0.6313(2) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.9738(8) 0.7824(6) 0.6179(3) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.8770(8) 0.7569(6) 0.6274(3) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.8642 0.7037 0.6423 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7931(8) 0.8140(6) 0.6137(3) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.7666(11) 0.9470(8) 0.5693(3) 0.064(3) Uani 1 1 d . . . . .
H29A H 0.6901 0.9258 0.5660 0.096 Uiso 1 1 calc R U . B 3
H29B H 0.7994 0.9551 0.5452 0.096 Uiso 1 1 calc R U . B 3
H29C H 0.7679 1.0066 0.5826 0.096 Uiso 1 1 calc R U . B 3
C30 C 0.6806(8) 0.8069(6) 0.6248(3) 0.044(2) Uani 1 1 d . . . . .
C31 C 0.6196(9) 0.7172(8) 0.6239(3) 0.057(3) Uani 1 1 d . . . . .
C32 C 0.5079(11) 0.7406(8) 0.6333(4) 0.072(4) Uani 1 1 d . . . . .
C34 C 0.6183(8) 0.8751(7) 0.6377(3) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.8241(10) 0.9422(10) 0.6829(3) 0.069(4) Uani 1 1 d . . . . .
H35A H 0.7956 0.8801 0.6888 0.104 Uiso 1 1 calc R U . B 3
H35B H 0.8500 0.9732 0.7056 0.104 Uiso 1 1 calc R U . B 3
H35C H 0.8856 0.9359 0.6661 0.104 Uiso 1 1 calc R U . B 3
C37 C 0.6500(8) 0.9687(7) 0.6453(3) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5831(8) 1.0441(6) 0.6331(3) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.5149 1.0365 0.6199 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6257(9) 1.1270(8) 0.6422(3) 0.054(3) Uani 1 1 d . . . . .
C301 C 1.1274(6) 0.6142(4) 0.70801(16) 0.043(2) Uani 1 1 d G . . . .
C302 C 1.0707(6) 0.6824(4) 0.7271(2) 0.070(4) Uani 1 1 d G . . . .
H302 H 1.0677 0.7446 0.7180 0.084 Uiso 1 1 calc R U . . .
C303 C 1.0184(6) 0.6595(7) 0.7595(2) 0.081(4) Uani 1 1 d G . . . .
H303 H 0.9797 0.7061 0.7725 0.097 Uiso 1 1 calc R U . . .
C304 C 1.0229(7) 0.5684(8) 0.77274(18) 0.095(5) Uani 1 1 d G . . . .
H304 H 0.9871 0.5528 0.7949 0.114 Uiso 1 1 calc R U . . .
C305 C 1.0796(7) 0.5002(5) 0.7537(2) 0.077(4) Uani 1 1 d G . . . .
H305 H 1.0826 0.4380 0.7627 0.093 Uiso 1 1 calc R U . . .
C306 C 1.1319(6) 0.5231(4) 0.7213(2) 0.056(3) Uani 1 1 d G . . . .
H306 H 1.1706 0.4765 0.7083 0.067 Uiso 1 1 calc R U . . .
O4A O 0.6414(8) 1.2898(6) 0.6405(3) 0.046(2) Uiso 0.764(7) 1 d . . P B 5
N4A N 0.4919(9) 1.2290(8) 0.6139(3) 0.043(3) Uiso 0.764(7) 1 d . . P B 5
H4A H 0.4534 1.1779 0.6096 0.052 Uiso 0.764(7) 1 calc R U P B 5
C40A C 0.5829(11) 1.2229(9) 0.6308(4) 0.038(3) Uiso 0.764(7) 1 d . . P B 5
C41A C 0.4479(11) 1.3181(10) 0.6013(4) 0.048(3) Uiso 0.764(7) 1 d . . P B 5
H41A H 0.5075 1.3650 0.5972 0.058 Uiso 0.764(7) 1 calc R U P B 5
C42A C 0.3689(18) 1.3493(17) 0.6324(7) 0.100(6) Uiso 0.764(7) 1 d . . P B 5
H42A H 0.3141 1.3002 0.6363 0.149 Uiso 0.764(7) 1 calc R U P B 5
H42B H 0.3312 1.4072 0.6249 0.149 Uiso 0.764(7) 1 calc R U P B 5
H42C H 0.4119 1.3600 0.6553 0.149 Uiso 0.764(7) 1 calc R U P B 5
C401 C 0.3766(13) 1.3020(10) 0.5667(4) 0.106(3) Uani 0.764(7) 1 d G . P B 5
C402 C 0.2621(13) 1.2976(9) 0.5669(3) 0.106(3) Uani 0.764(7) 1 d G . P B 5
H402 H 0.2248 1.3049 0.5893 0.127 Uiso 0.764(7) 1 calc R U P B 5
C403 C 0.2022(9) 1.2824(10) 0.5342(4) 0.106(3) Uani 0.764(7) 1 d G . P B 5
H403 H 0.1240 1.2793 0.5343 0.127 Uiso 0.764(7) 1 calc R U P B 5
C404 C 0.2567(13) 1.2716(10) 0.5013(3) 0.106(3) Uani 0.764(7) 1 d G . P B 5
H404 H 0.2158 1.2612 0.4789 0.127 Uiso 0.764(7) 1 calc R U P B 5
C405 C 0.3712(13) 1.2761(10) 0.5011(4) 0.106(3) Uani 0.764(7) 1 d G . P B 5
H405 H 0.4084 1.2687 0.4786 0.127 Uiso 0.764(7) 1 calc R U P B 5
C406 C 0.4311(9) 1.2913(10) 0.5338(5) 0.106(3) Uani 0.764(7) 1 d G . P B 5
H406 H 0.5093 1.2943 0.5336 0.127 Uiso 0.764(7) 1 calc R U P B 5
O4B O 0.674(2) 1.273(2) 0.6550(8) 0.044(7) Uiso 0.236(7) 1 d . . P B 6
N4B N 0.505(2) 1.233(2) 0.6319(9) 0.030(6) Uiso 0.236(7) 1 d . . P B 6
H4B H 0.4630 1.1834 0.6282 0.037 Uiso 0.236(7) 1 calc R U P B 6
C40B C 0.610(3) 1.216(2) 0.6440(9) 0.021(7) Uiso 0.236(7) 1 d . . P B 6
C41B C 0.457(3) 1.320(2) 0.6248(11) 0.038(8) Uiso 0.236(7) 1 d . . P B 6
H41B H 0.5139 1.3634 0.6358 0.045 Uiso 0.236(7) 1 calc R U P B 6
C42B C 0.370(3) 1.322(3) 0.6534(11) 0.042(8) Uiso 0.236(7) 1 d . . P B 6
H42D H 0.3115 1.2773 0.6468 0.064 Uiso 0.236(7) 1 calc R U P B 6
H42E H 0.3380 1.3852 0.6546 0.064 Uiso 0.236(7) 1 calc R U P B 6
H42F H 0.4026 1.3058 0.6776 0.064 Uiso 0.236(7) 1 calc R U P B 6
C411 C 0.460(4) 1.345(3) 0.5853(11) 0.106(3) Uani 0.236(7) 1 d G . P B 6
C412 C 0.409(4) 1.431(3) 0.5817(11) 0.106(3) Uani 0.236(7) 1 d G . P B 6
H412 H 0.3947 1.4677 0.6030 0.127 Uiso 0.236(7) 1 calc R U P B 6
C413 C 0.378(4) 1.465(2) 0.5469(13) 0.106(3) Uani 0.236(7) 1 d G . P B 6
H413 H 0.3427 1.5240 0.5445 0.127 Uiso 0.236(7) 1 calc R U P B 6
C414 C 0.398(4) 1.412(3) 0.5158(10) 0.106(3) Uani 0.236(7) 1 d G . P B 6
H414 H 0.3772 1.4348 0.4920 0.127 Uiso 0.236(7) 1 calc R U P B 6
C415 C 0.450(4) 1.325(3) 0.5194(11) 0.106(3) Uani 0.236(7) 1 d G . P B 6
H415 H 0.4637 1.2892 0.4981 0.127 Uiso 0.236(7) 1 calc R U P B 6
C416 C 0.481(4) 1.292(2) 0.5541(14) 0.106(3) Uani 0.236(7) 1 d G . P B 6
H416 H 0.5156 1.2328 0.5566 0.127 Uiso 0.236(7) 1 calc R U P B 6
F7A F 0.6280(9) 0.6713(8) 0.5941(3) 0.0605(16) Uani 0.614(10) 1 d . . P C 7
F8A F 0.6608(9) 0.6609(7) 0.6517(3) 0.0605(16) Uani 0.614(10) 1 d . . P C 7
F9A F 0.4474(8) 0.7557(8) 0.6022(3) 0.0605(16) Uani 0.614(10) 1 d . . P C 7
F10A F 0.4573(9) 0.6832(7) 0.6566(3) 0.0605(16) Uani 0.614(10) 1 d . . P C 7
F11A F 0.4264(8) 0.8901(7) 0.6462(3) 0.0605(16) Uani 0.614(10) 1 d . . P B 7
F12A F 0.5150(8) 0.8258(7) 0.6903(3) 0.0605(16) Uani 0.614(10) 1 d . . P B 7
C33A C 0.5135(19) 0.8383(14) 0.6515(7) 0.0605(16) Uani 0.614(10) 1 d . . P B 7
F7B F 0.6004(16) 0.7001(14) 0.5822(8) 0.088(4) Uani 0.386(10) 1 d . . P C 8
F8B F 0.6688(16) 0.6407(14) 0.6299(8) 0.088(4) Uani 0.386(10) 1 d . . P C 8
F9B F 0.4312(15) 0.7032(14) 0.6136(7) 0.088(4) Uani 0.386(10) 1 d . . P C 8
F10B F 0.5152(15) 0.7140(13) 0.6717(7) 0.088(4) Uani 0.386(10) 1 d . . P C 8
F11B F 0.4421(15) 0.8744(13) 0.6117(7) 0.088(4) Uani 0.386(10) 1 d . . P B 8
F12B F 0.4682(16) 0.8606(13) 0.6734(8) 0.088(4) Uani 0.386(10) 1 d . . P B 8
C33B C 0.510(3) 0.843(3) 0.6321(14) 0.088(4) Uani 0.386(10) 1 d . . P B 8
S5A S 0.4438(3) 0.5137(2) 1.08084(10) 0.0642(7) Uani 0.917(4) 1 d . . P D 9
S6A S 0.1504(3) 0.5578(3) 0.95917(10) 0.0642(7) Uani 0.917(4) 1 d . . P D 9
S5B S 0.326(3) 0.540(3) 1.0677(11) 0.0642(7) Uani 0.083(4) 1 d . . P D 10
S6B S 0.285(3) 0.559(3) 0.9685(10) 0.0642(7) Uani 0.083(4) 1 d . . P D 10
O5 O 0.4112(6) 0.5487(5) 1.1577(2) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.1708(6) 0.6040(5) 0.8829(2) 0.0539(19) Uani 1 1 d . . . . .
N5 N 0.2979(7) 0.4305(6) 1.1689(2) 0.050(2) Uani 1 1 d . . . . .
H5A H 0.2600 0.3833 1.1596 0.059 Uiso 1 1 calc R U . . .
N6 N 0.2811(6) 0.4899(5) 0.8668(2) 0.0419(19) Uani 1 1 d . . . . .
H6 H 0.3195 0.4402 0.8733 0.050 Uiso 1 1 calc R U . . .
C43 C 0.3111(10) 0.3591(9) 1.2280(4) 0.075(4) Uani 1 1 d . . . . .
H43A H 0.2591 0.3118 1.2186 0.113 Uiso 1 1 calc R U . . .
H43B H 0.3000 0.3690 1.2544 0.113 Uiso 1 1 calc R U . . .
H43C H 0.3868 0.3378 1.2244 0.113 Uiso 1 1 calc R U . . .
C44 C 0.2920(9) 0.4490(8) 1.2077(3) 0.054(3) Uani 1 1 d . . . . .
H44 H 0.3533 0.4927 1.2148 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3575(8) 0.4811(6) 1.1467(3) 0.046(2) Uani 1 1 d . . . . .
C46 C 0.3603(10) 0.4523(7) 1.1092(3) 0.056(3) Uani 1 1 d . . . . .
C47 C 0.3164(8) 0.3807(6) 1.0914(3) 0.045(2) Uani 1 1 d . . . . .
H47 H 0.2718 0.3354 1.1030 0.055 Uiso 1 1 calc R U . . .
C48 C 0.3410(11) 0.3772(8) 1.0545(3) 0.059(3) Uani 1 1 d . . . . .
C49 C 0.4101(11) 0.4462(10) 1.0455(4) 0.072(4) Uani 1 1 d . . . . .
C50 C 0.4625(13) 0.4615(11) 1.0098(4) 0.096(5) Uani 1 1 d . . . . .
H50A H 0.4555 0.4048 0.9948 0.144 Uiso 1 1 calc R U . . .
H50B H 0.5408 0.4762 1.0141 0.144 Uiso 1 1 calc R U . . .
H50C H 0.4261 0.5137 0.9969 0.144 Uiso 1 1 calc R U . . .
C51 C 0.2990(11) 0.3037(8) 1.0302(3) 0.060(3) Uani 1 1 d . . . . .
C52 C 0.3095(13) 0.2065(8) 1.0392(3) 0.068(3) Uani 1 1 d . . . . .
C53 C 0.2467(15) 0.1541(8) 1.0099(3) 0.076(4) Uani 1 1 d . . . . .
C54 C 0.2346(18) 0.2261(8) 0.9791(4) 0.093(6) Uani 1 1 d . . . . .
C55 C 0.2521(10) 0.3174(7) 0.9969(3) 0.053(3) Uani 1 1 d . . . . .
C56 C 0.1338(12) 0.4901(9) 1.0284(4) 0.082(4) Uani 1 1 d . . . . .
H56A H 0.1045 0.4317 1.0384 0.124 Uiso 1 1 calc R U . . .
H56B H 0.0755 0.5375 1.0275 0.124 Uiso 1 1 calc R U . . .
H56C H 0.1952 0.5120 1.0443 0.124 Uiso 1 1 calc R U . . .
C57 C 0.1728(12) 0.4736(7) 0.9912(4) 0.068(4) Uani 1 1 d . . . . .
C58 C 0.2245(10) 0.4000(7) 0.9775(3) 0.054(3) Uani 1 1 d . . . . .
C59 C 0.2465(8) 0.4105(6) 0.9397(3) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.2793 0.3634 0.9251 0.055 Uiso 1 1 calc R U . . .
C60 C 0.2163(9) 0.4931(6) 0.9270(3) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.2211(8) 0.5322(7) 0.8903(3) 0.041(2) Uani 1 1 d . . . . .
C62 C 0.2845(9) 0.5244(7) 0.8302(3) 0.049(2) Uani 1 1 d . . . . .
H62 H 0.2067 0.5327 0.8209 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3369(12) 0.4496(8) 0.8070(3) 0.072(4) Uani 1 1 d . . . . .
H63A H 0.4155 0.4446 0.8138 0.108 Uiso 1 1 calc R U . . .
H63B H 0.3285 0.4661 0.7809 0.108 Uiso 1 1 calc R U . . .
H63C H 0.3007 0.3895 0.8114 0.108 Uiso 1 1 calc R U . . .
C501 C 0.1903(5) 0.4932(5) 1.2162(2) 0.048(3) Uani 1 1 d G . . . .
C502 C 0.1902(7) 0.5809(5) 1.2327(2) 0.083(5) Uani 1 1 d G . . . .
H502 H 0.2578 0.6128 1.2374 0.099 Uiso 1 1 calc R U . . .
C503 C 0.0911(10) 0.6219(4) 1.2422(2) 0.089(5) Uani 1 1 d G . . . .
H503 H 0.0910 0.6819 1.2534 0.107 Uiso 1 1 calc R U . . .
C504 C -0.0078(7) 0.5752(7) 1.2352(2) 0.096(5) Uani 1 1 d G . . . .
H504 H -0.0755 0.6033 1.2417 0.115 Uiso 1 1 calc R U . . .
C505 C -0.0077(5) 0.4875(7) 1.2187(2) 0.077(4) Uani 1 1 d G . . . .
H505 H -0.0753 0.4556 1.2140 0.092 Uiso 1 1 calc R U . . .
C506 C 0.0914(6) 0.4465(4) 1.2092(2) 0.064(3) Uani 1 1 d G . . . .
H506 H 0.0915 0.3866 1.1979 0.076 Uiso 1 1 calc R U . . .
C601 C 0.3392(6) 0.6144(4) 0.8279(2) 0.049(2) Uani 1 1 d G . . . .
C602 C 0.3022(6) 0.6766(6) 0.80088(19) 0.070(4) Uani 1 1 d G . . . .
H602 H 0.2432 0.6595 0.7845 0.083 Uiso 1 1 calc R U . . .
C603 C 0.3516(8) 0.7638(5) 0.7978(2) 0.082(4) Uani 1 1 d G . . . .
H603 H 0.3263 0.8063 0.7793 0.099 Uiso 1 1 calc R U . . .
C604 C 0.4380(7) 0.7888(4) 0.8219(3) 0.100(6) Uani 1 1 d G . . . .
H604 H 0.4718 0.8484 0.8198 0.120 Uiso 1 1 calc R U . . .
C605 C 0.4750(6) 0.7266(6) 0.8489(3) 0.087(5) Uani 1 1 d G . . . .
H605 H 0.5340 0.7437 0.8653 0.104 Uiso 1 1 calc R U . . .
C606 C 0.4256(6) 0.6394(5) 0.8520(2) 0.065(3) Uani 1 1 d G . . . .
H606 H 0.4509 0.5968 0.8705 0.078 Uiso 1 1 calc R U . . .
F13 F 0.4143(10) 0.1783(7) 1.0413(3) 0.140(5) Uani 1 1 d . . . . .
F14 F 0.2786(11) 0.1846(5) 1.0717(2) 0.123(4) Uani 1 1 d . . . . .
F15 F 0.2972(11) 0.0783(5) 0.9993(2) 0.129(4) Uani 1 1 d . . . . .
F16 F 0.1572(9) 0.1275(8) 1.0213(3) 0.117(3) Uani 1 1 d . . . . .
F17 F 0.2991(15) 0.2090(5) 0.9531(3) 0.182(7) Uani 1 1 d . . . . .
F18 F 0.1259(13) 0.2171(6) 0.9664(3) 0.164(6) Uani 1 1 d . . . . .
S7A S -0.4677(2) 0.37143(19) 0.91267(8) 0.0462(7) Uani 0.923(5) 1 d . . P E 11
S8A S -0.2446(3) 0.6153(2) 0.83288(9) 0.0556(9) Uani 0.923(5) 1 d . . P E 11
S7B S -0.468(3) 0.417(2) 0.8724(8) 0.0462(7) Uani 0.077(5) 1 d . . P E 12
S8B S -0.269(3) 0.596(2) 0.8571(9) 0.044(8) Uani 0.077(5) 1 d . . P E 12
O7 O -0.6625(6) 0.2983(5) 0.8725(2) 0.0505(18) Uani 1 1 d . . . . .
N7 N -0.5813(7) 0.1728(5) 0.8498(2) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.5211 0.1384 0.8508 0.053 Uiso 1 1 calc R U . . .
C64 C -0.7335(9) 0.0648(8) 0.8474(4) 0.064(3) Uani 1 1 d . . . . .
H64A H -0.6847 0.0108 0.8510 0.096 Uiso 1 1 calc R U . . .
H64B H -0.7988 0.0461 0.8326 0.096 Uiso 1 1 calc R U . . .
H64C H -0.7564 0.0880 0.8714 0.096 Uiso 1 1 calc R U . . .
C65 C -0.6737(8) 0.1403(6) 0.8277(3) 0.041(2) Uani 1 1 d . . . . .
H65 H -0.7255 0.1938 0.8235 0.049 Uiso 1 1 calc R U . . .
C66 C -0.5824(7) 0.2512(6) 0.8683(3) 0.038(2) Uani 1 1 d . . . . .
C67 C -0.4777(9) 0.2816(7) 0.8822(3) 0.047(3) Uani 1 1 d . . . . .
C68 C -0.3741(7) 0.2571(6) 0.8714(2) 0.038(2) Uani 1 1 d . . . . .
H68 H -0.3607 0.2054 0.8557 0.045 Uiso 1 1 calc R U . . .
C69 C -0.2907(8) 0.3143(6) 0.8854(2) 0.039(2) Uani 1 1 d . . . . .
C70 C -0.3317(10) 0.3784(7) 0.9100(3) 0.052(2) Uani 1 1 d . . . . .
C71 C -0.2712(10) 0.4485(8) 0.9319(3) 0.060(3) Uani 1 1 d . . . . .
H71A H -0.1928 0.4319 0.9333 0.091 Uiso 1 1 calc R U . . .
H71B H -0.3001 0.4505 0.9568 0.091 Uiso 1 1 calc R U . . .
H71C H -0.2800 0.5099 0.9202 0.091 Uiso 1 1 calc R U . . .
C72 C -0.1804(8) 0.3066(7) 0.8759(3) 0.046(2) Uani 1 1 d . . . . .
C73 C -0.1172(10) 0.2190(7) 0.8760(4) 0.061(3) Uani 1 1 d . . . . .
C74 C -0.0048(8) 0.2424(8) 0.8652(3) 0.052(3) Uani 1 1 d . . . . .
C76 C -0.1180(8) 0.3735(7) 0.8613(3) 0.052(3) Uani 1 1 d . . . . .
C77 C -0.3251(9) 0.4447(9) 0.8172(3) 0.064(3) Uani 1 1 d . . . . .
H77A H -0.2946 0.3851 0.8089 0.096 Uiso 1 1 calc R U . . .
H77B H -0.3560 0.4791 0.7960 0.096 Uiso 1 1 calc R U . . .
H77C H -0.3833 0.4327 0.8348 0.096 Uiso 1 1 calc R U . . .
C78 C -0.2397(9) 0.4988(9) 0.8347(3) 0.057(3) Uani 1 1 d . . . . .
C79 C -0.1441(9) 0.4715(7) 0.8548(3) 0.049(3) Uani 1 1 d . . . . .
C80 C -0.0831(9) 0.5448(7) 0.8674(3) 0.050(3) Uani 1 1 d . . . . .
H80 H -0.0156 0.5380 0.8811 0.060 Uiso 1 1 calc R U . . .
C81 C -0.1279(8) 0.6279(7) 0.8585(3) 0.051(3) Uani 1 1 d . . . . .
C701 C -0.6270(6) 0.1138(5) 0.79180(16) 0.050(3) Uani 1 1 d G . . . .
C702 C -0.5692(7) 0.1815(4) 0.7728(2) 0.066(3) Uani 1 1 d G . . . .
H702 H -0.5658 0.2438 0.7819 0.079 Uiso 1 1 calc R U . . .
C703 C -0.5166(6) 0.1581(6) 0.7406(2) 0.092(5) Uani 1 1 d G . . . .
H703 H -0.4772 0.2044 0.7276 0.110 Uiso 1 1 calc R U . . .
C704 C -0.5217(7) 0.0670(7) 0.72731(17) 0.079(4) Uani 1 1 d G . . . .
H704 H -0.4857 0.0510 0.7053 0.095 Uiso 1 1 calc R U . . .
C705 C -0.5794(7) -0.0007(5) 0.7463(2) 0.071(4) Uani 1 1 d G . . . .
H705 H -0.5829 -0.0630 0.7373 0.085 Uiso 1 1 calc R U . . .
C706 C -0.6321(6) 0.0227(4) 0.7786(2) 0.057(3) Uani 1 1 d G . . . .
H706 H -0.6715 -0.0236 0.7915 0.069 Uiso 1 1 calc R U . . .
O8A O -0.1355(11) 0.7942(10) 0.8634(4) 0.049(4) Uiso 0.568(16) 1 d . . P E 13
N8A N 0.0124(11) 0.7295(9) 0.8906(4) 0.034(3) Uiso 0.568(16) 1 d . . P E 13
H8A1 H 0.0483 0.6777 0.8962 0.041 Uiso 0.568(16) 1 calc R U P E 13
C82A C -0.0768(17) 0.7238(13) 0.8712(5) 0.038(5) Uiso 0.568(16) 1 d . . P E 13
C83A C 0.0598(18) 0.8230(15) 0.9047(7) 0.060(6) Uiso 0.568(16) 1 d . . P E 13
H83A H -0.0018 0.8621 0.9140 0.072 Uiso 0.568(16) 1 calc R U P E 13
C84A C 0.100(3) 0.865(2) 0.8716(8) 0.100(9) Uiso 0.568(16) 1 d . . P E 13
H84A H 0.1711 0.8365 0.8655 0.151 Uiso 0.568(16) 1 calc R U P E 13
H84B H 0.1108 0.9324 0.8755 0.151 Uiso 0.568(16) 1 calc R U P E 13
H84C H 0.0470 0.8551 0.8512 0.151 Uiso 0.568(16) 1 calc R U P E 13
C801 C 0.1263(17) 0.8043(17) 0.9315(6) 0.109(3) Uani 0.568(16) 1 d G . P E 13
C802 C 0.0845(13) 0.8007(16) 0.9667(7) 0.109(3) Uani 0.568(16) 1 d G . P E 13
H802 H 0.0079 0.8099 0.9701 0.131 Uiso 0.568(16) 1 calc R U P E 13
C803 C 0.1547(17) 0.7836(15) 0.9969(5) 0.109(3) Uani 0.568(16) 1 d G . P E 13
H803 H 0.1261 0.7811 1.0210 0.131 Uiso 0.568(16) 1 calc R U P E 13
C804 C 0.2668(16) 0.7701(15) 0.9919(6) 0.109(3) Uani 0.568(16) 1 d G . P E 13
H804 H 0.3148 0.7584 1.0125 0.131 Uiso 0.568(16) 1 calc R U P E 13
C805 C 0.3086(13) 0.7737(15) 0.9566(7) 0.109(3) Uani 0.568(16) 1 d G . P E 13
H805 H 0.3851 0.7645 0.9532 0.131 Uiso 0.568(16) 1 calc R U P E 13
C806 C 0.2383(19) 0.7908(16) 0.9264(5) 0.109(3) Uani 0.568(16) 1 d G . P E 13
H806 H 0.2669 0.7933 0.9024 0.131 Uiso 0.568(16) 1 calc R U P E 13
O8B O -0.1579(14) 0.7805(11) 0.8504(5) 0.040(4) Uiso 0.432(16) 1 d . . P E 14
N8B N -0.0045(16) 0.7303(12) 0.8754(6) 0.037(4) Uiso 0.432(16) 1 d . . P E 14
H8B1 H 0.0331 0.6783 0.8789 0.044 Uiso 0.432(16) 1 calc R U P E 14
C82B C -0.1025(18) 0.7168(15) 0.8605(7) 0.030(5) Uiso 0.432(16) 1 d . . P E 14
C83B C 0.0565(18) 0.8150(16) 0.8876(8) 0.045(5) Uiso 0.432(16) 1 d . . P E 14
H83B H 0.0044 0.8692 0.8874 0.054 Uiso 0.432(16) 1 calc R U P E 14
C84B C 0.139(2) 0.829(2) 0.8580(9) 0.063(7) Uiso 0.432(16) 1 d . . P E 14
H84D H 0.2013 0.7868 0.8622 0.094 Uiso 0.432(16) 1 calc R U P E 14
H84E H 0.1650 0.8940 0.8587 0.094 Uiso 0.432(16) 1 calc R U P E 14
H84F H 0.1038 0.8161 0.8339 0.094 Uiso 0.432(16) 1 calc R U P E 14
C811 C 0.118(3) 0.805(2) 0.9319(7) 0.109(3) Uani 0.432(16) 1 d G . P E 14
C812 C 0.0484(17) 0.782(2) 0.9603(9) 0.109(3) Uani 0.432(16) 1 d G . P E 14
H812 H -0.0286 0.7753 0.9554 0.131 Uiso 0.432(16) 1 calc R U P E 14
C813 C 0.092(2) 0.7687(19) 0.9958(8) 0.109(3) Uani 0.432(16) 1 d G . P E 14
H813 H 0.0440 0.7530 1.0152 0.131 Uiso 0.432(16) 1 calc R U P E 14
C814 C 0.204(2) 0.778(2) 1.0029(7) 0.109(3) Uani 0.432(16) 1 d G . P E 14
H814 H 0.2336 0.7693 1.0272 0.131 Uiso 0.432(16) 1 calc R U P E 14
C815 C 0.2736(17) 0.801(2) 0.9745(9) 0.109(3) Uani 0.432(16) 1 d G . P E 14
H815 H 0.3506 0.8080 0.9794 0.131 Uiso 0.432(16) 1 calc R U P E 14
C816 C 0.231(2) 0.815(2) 0.9390(8) 0.109(3) Uani 0.432(16) 1 d G . P E 14
H816 H 0.2781 0.8303 0.9196 0.131 Uiso 0.432(16) 1 calc R U P E 14
F19A F -0.1121(10) 0.1884(9) 0.9131(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F20A F -0.1643(10) 0.1501(8) 0.8578(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F21A F 0.0566(9) 0.2469(8) 0.8953(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F22A F 0.0507(10) 0.1829(8) 0.8467(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F23A F 0.0746(9) 0.3875(8) 0.8606(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F24A F -0.0091(9) 0.3297(7) 0.8117(4) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
C75A C -0.011(2) 0.3385(18) 0.8473(7) 0.0702(19) Uani 0.618(11) 1 d . . P F 15
F19B F -0.1374(17) 0.1645(14) 0.9011(6) 0.070(3) Uani 0.382(11) 1 d . . P F 16
F20B F -0.1608(17) 0.1717(14) 0.8417(6) 0.070(3) Uani 0.382(11) 1 d . . P F 16
F21B F 0.0725(15) 0.1957(14) 0.8840(6) 0.070(3) Uani 0.382(11) 1 d . . P F 16
F22B F -0.0028(16) 0.2035(13) 0.8341(5) 0.070(3) Uani 0.382(11) 1 d . . P F 16
F23B F 0.0610(15) 0.3689(13) 0.8911(6) 0.070(3) Uani 0.382(11) 1 d . . P F 16
F24B F 0.0569(16) 0.3822(14) 0.8379(6) 0.070(3) Uani 0.382(11) 1 d . . P F 16
C75B C -0.006(4) 0.335(3) 0.8604(10) 0.070(3) Uani 0.382(11) 1 d . . P F 16


_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
S1A C4 1.665(10) . ?
S1A C7 1.670(12) . ?
S2A C18 1.672(10) . ?
S2A C15 1.704(14) . ?
S1B C7 1.84(3) . ?
S1B C4 1.91(3) . ?
S2B C15 1.94(5) . ?
S2B C18 2.03(4) . ?
O1 C3 1.194(10) . ?
O2 C19 1.205(11) . ?
N1 C3 1.314(12) . ?
N1 C2 1.435(12) . ?
N1 H1 0.8800 . ?
N2 C19 1.296(12) . ?
N2 C20 1.461(14) . ?
N2 H2 0.8800 . ?
C1 C2 1.497(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.462(11) . ?
C2 H2A 1.0000 . ?
C3 C4 1.449(14) . ?
C4 C5 1.329(13) . ?
C5 C6 1.384(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.348(14) . ?
C6 C9 1.441(14) . ?
C7 C8 1.453(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.342(16) . ?
C9 C10 1.457(15) . ?
C10 F1 1.28(2) . ?
C10 F2 1.312(18) . ?
C10 C11 1.448(15) . ?
C11 F4 1.268(14) . ?
C11 F3 1.395(19) . ?
C11 C12 1.480(19) . ?
C12 F5 1.268(16) . ?
C12 F6 1.364(19) . ?
C12 C13 1.492(15) . ?
C13 C16 1.426(15) . ?
C14 C15 1.444(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.326(16) . ?
C16 C17 1.406(14) . ?
C17 C18 1.328(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.463(14) . ?
C20 C201 1.464(14) . ?
C20 C21 1.472(16) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3A C25 1.687(9) . ?
S3A C28A 1.697(11) . ?
S4A C39 1.678(12) . ?
S4A C36A 1.709(11) . ?
C28A C27 1.334(14) . ?
C28A C29 1.438(14) . ?
C36A C37 1.336(14) . ?
C36A C35 1.442(16) . ?
S3B C28B 1.94(10) . ?
S3B C25 1.95(3) . ?
S4B C36B 1.83(9) . ?
S4B C39 1.96(4) . ?
C28B C27 1.41(9) . ?
C28B C36B 1.70(13) . ?
C28B C29 1.74(9) . ?
C36B C37 1.15(10) . ?
C36B C35 1.79(9) . ?
C36B C34 2.03(9) . ?
O3 C24 1.220(11) . ?
N3 C24 1.308(11) . ?
N3 C23 1.416(12) . ?
N3 H3 0.8800 . ?
C22 C23 1.482(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.464(12) . ?
C23 H23 1.0000 . ?
C24 C25 1.451(13) . ?
C25 C26 1.285(12) . ?
C26 C27 1.386(13) . ?
C26 H26 0.9500 . ?
C27 C30 1.438(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.327(13) . ?
C30 C31 1.481(14) . ?
C31 F8B 1.26(2) . ?
C31 F7A 1.271(16) . ?
C31 F8A 1.373(15) . ?
C31 C32 1.447(18) . ?
C31 F7B 1.54(3) . ?
C32 F9B 1.27(2) . ?
C32 F10A 1.338(16) . ?
C32 F9A 1.348(16) . ?
C32 F10B 1.44(3) . ?
C32 C33B 1.46(4) . ?
C32 C33A 1.55(3) . ?
C34 C33B 1.40(4) . ?
C34 C37 1.418(14) . ?
C34 C33A 1.48(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.413(14) . ?
C38 C39 1.332(13) . ?
C38 H38 0.9500 . ?
C39 C40B 1.29(3) . ?
C39 C40A 1.519(18) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.237(15) . ?
N4A C40A 1.248(18) . ?
N4A C41A 1.450(17) . ?
N4A H4A 0.8800 . ?
C41A C401 1.523(18) . ?
C41A C42A 1.57(3) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.19(4) . ?
N4B C40B 1.36(4) . ?
N4B C41B 1.40(4) . ?
N4B H4B 0.8800 . ?
C41B C411 1.48(5) . ?
C41B C42B 1.51(5) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F11A C33A 1.30(2) . ?
F12A C33A 1.42(3) . ?
F11B C33B 1.18(4) . ?
F12B C33B 1.62(6) . ?
S5A C49 1.647(14) . ?
S5A C46 1.708(11) . ?
S6A C57 1.692(12) . ?
S6A C60 1.706(10) . ?
S5B C49 1.88(4) . ?
S5B C46 2.00(4) . ?
S6B C60 1.94(4) . ?
S6B C57 2.02(3) . ?
O5 C45 1.225(11) . ?
O6 C61 1.220(11) . ?
N5 C45 1.314(12) . ?
N5 C44 1.437(13) . ?
N5 H5A 0.8800 . ?
N6 C61 1.288(12) . ?
N6 C62 1.418(12) . ?
N6 H6 0.8800 . ?
C43 C44 1.497(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C501 1.427(13) . ?
C44 H44 1.0000 . ?
C45 C46 1.425(15) . ?
C46 C47 1.313(15) . ?
C47 C48 1.384(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.341(16) . ?
C48 C51 1.455(15) . ?
C49 C50 1.476(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C55 1.333(15) . ?
C51 C52 1.434(15) . ?
C52 F14 1.285(13) . ?
C52 F13 1.334(17) . ?
C52 C53 1.492(19) . ?
C53 F16 1.234(18) . ?
C53 F15 1.309(15) . ?
C53 C54 1.522(17) . ?
C54 F17 1.268(19) . ?
C54 F18 1.39(2) . ?
C54 C55 1.470(16) . ?
C55 C58 1.411(14) . ?
C56 C57 1.461(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.330(16) . ?
C58 C59 1.414(14) . ?
C59 C60 1.317(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.449(14) . ?
C62 C601 1.452(11) . ?
C62 C63 1.512(15) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C501 C502 1.3900 . ?
C501 C506 1.3900 . ?
C502 C503 1.3900 . ?
C502 H502 0.9500 . ?
C503 C504 1.3900 . ?
C503 H503 0.9500 . ?
C504 C505 1.3900 . ?
C504 H504 0.9500 . ?
C505 C506 1.3900 . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C602 C603 1.3900 . ?
C602 H602 0.9500 . ?
C603 C604 1.3900 . ?
C603 H603 0.9500 . ?
C604 C605 1.3900 . ?
C604 H604 0.9500 . ?
C605 C606 1.3900 . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
S7A C70 1.658(12) . ?
S7A C67 1.698(10) . ?
S8A C78 1.668(13) . ?
S8A C81 1.681(12) . ?
S7B C67 1.98(3) . ?
S7B C70 2.18(4) . ?
S8B C78 1.66(3) . ?
S8B C81 1.77(4) . ?
O7 C66 1.195(10) . ?
N7 C66 1.310(11) . ?
N7 C65 1.434(12) . ?
N7 H7 0.8800 . ?
C64 C65 1.493(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C701 1.486(11) . ?
C65 H65 1.0000 . ?
C66 C67 1.420(14) . ?
C67 C68 1.372(13) . ?
C68 C69 1.387(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(12) . ?
C69 C72 1.396(13) . ?
C70 C71 1.462(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C76 1.341(15) . ?
C72 C73 1.469(13) . ?
C73 F19B 1.23(2) . ?
C73 F20A 1.308(16) . ?
C73 F19A 1.414(18) . ?
C73 C74 1.469(16) . ?
C73 F20B 1.50(2) . ?
C74 F22B 1.26(2) . ?
C74 F22A 1.285(15) . ?
C74 F21A 1.307(15) . ?
C74 F21B 1.32(2) . ?
C74 C75B 1.34(4) . ?
C74 C75A 1.52(3) . ?
C76 C79 1.455(14) . ?
C76 C75B 1.47(4) . ?
C76 C75A 1.49(3) . ?
C77 C78 1.427(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.407(15) . ?
C79 C80 1.355(15) . ?
C80 C81 1.342(13) . ?
C80 H80 0.9500 . ?
C81 C82B 1.31(2) . ?
C81 C82A 1.57(2) . ?
C701 C702 1.3900 . ?
C701 C706 1.3900 . ?
C702 C703 1.3900 . ?
C702 H702 0.9500 . ?
C703 C704 1.3900 . ?
C703 H703 0.9500 . ?
C704 C705 1.3900 . ?
C704 H704 0.9500 . ?
C705 C706 1.3900 . ?
C705 H705 0.9500 . ?
C706 H706 0.9500 . ?
O8A C82A 1.26(2) . ?
N8A C82A 1.28(2) . ?
N8A C83A 1.54(3) . ?
N8A H8A1 0.8800 . ?
C83A C801 1.27(3) . ?
C83A C84A 1.44(4) . ?
C83A H83A 1.0000 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 C806 1.3900 . ?
C805 H805 0.9500 . ?
C806 H806 0.9500 . ?
O8B C82B 1.18(3) . ?
N8B C82B 1.31(3) . ?
N8B C83B 1.48(3) . ?
N8B H8B1 0.8800 . ?
C83B C84B 1.50(4) . ?
C83B C811 1.75(4) . ?
C83B H83B 1.0000 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 C813 1.3900 . ?
C812 H812 0.9500 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 C816 1.3900 . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
F23A C75A 1.34(3) . ?
F24A C75A 1.30(3) . ?
F23B C75B 1.44(4) . ?
F24B C75B 1.32(5) . ?

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
C4 S1A C7 92.4(5) . . ?
C18 S2A C15 91.7(6) . . ?
C7 S1B C4 79.7(14) . . ?
C15 S2B C18 75.1(17) . . ?
C3 N1 C2 119.8(8) . . ?
C3 N1 H1 120.1 . . ?
C2 N1 H1 120.1 . . ?
C19 N2 C20 120.9(9) . . ?
C19 N2 H2 119.5 . . ?
C20 N2 H2 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 112.0(8) . . ?
N1 C2 C1 107.9(9) . . ?
C101 C2 C1 112.5(9) . . ?
N1 C2 H2A 108.1 . . ?
C101 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
O1 C3 N1 122.6(10) . . ?
O1 C3 C4 119.5(10) . . ?
N1 C3 C4 117.8(8) . . ?
C5 C4 C3 130.5(10) . . ?
C5 C4 S1A 112.2(8) . . ?
C3 C4 S1A 117.2(8) . . ?
C5 C4 S1B 95.8(10) . . ?
C3 C4 S1B 120.3(11) . . ?
C4 C5 C6 111.6(9) . . ?
C4 C5 H5 124.2 . . ?
C6 C5 H5 124.2 . . ?
C7 C6 C5 113.4(9) . . ?
C7 C6 C9 126.4(10) . . ?
C5 C6 C9 120.2(9) . . ?
C6 C7 C8 130.5(11) . . ?
C6 C7 S1A 110.3(9) . . ?
C8 C7 S1A 119.2(9) . . ?
C6 C7 S1B 95.5(10) . . ?
C8 C7 S1B 120.1(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.1(11) . . ?
C13 C9 C10 109.0(10) . . ?
C6 C9 C10 120.8(10) . . ?
F1 C10 F2 103.2(12) . . ?
F1 C10 C11 113.7(15) . . ?
F2 C10 C11 108.5(13) . . ?
F1 C10 C9 113.2(13) . . ?
F2 C10 C9 110.7(14) . . ?
C11 C10 C9 107.4(10) . . ?
F4 C11 F3 108.1(12) . . ?
F4 C11 C10 116.7(12) . . ?
F3 C11 C10 106.9(14) . . ?
F4 C11 C12 114.5(14) . . ?
F3 C11 C12 102.4(12) . . ?
C10 C11 C12 107.0(11) . . ?
F5 C12 F6 106.0(14) . . ?
F5 C12 C11 115.3(15) . . ?
F6 C12 C11 106.7(12) . . ?
F5 C12 C13 115.1(12) . . ?
F6 C12 C13 109.3(13) . . ?
C11 C12 C13 104.1(11) . . ?
C9 C13 C16 128.8(10) . . ?
C9 C13 C12 111.0(11) . . ?
C16 C13 C12 120.2(11) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 129.7(13) . . ?
C16 C15 S2A 110.6(9) . . ?
C14 C15 S2A 119.7(11) . . ?
C16 C15 S2B 90.8(14) . . ?
C14 C15 S2B 119.2(16) . . ?
C15 C16 C17 113.4(11) . . ?
C15 C16 C13 124.1(11) . . ?
C17 C16 C13 122.4(10) . . ?
C18 C17 C16 111.6(9) . . ?
C18 C17 H17 124.2 . . ?
C16 C17 H17 124.2 . . ?
C17 C18 C19 129.0(9) . . ?
C17 C18 S2A 112.7(8) . . ?
C19 C18 S2A 118.4(7) . . ?
C17 C18 S2B 90.2(14) . . ?
C19 C18 S2B 122.6(14) . . ?
O2 C19 N2 123.6(11) . . ?
O2 C19 C18 119.5(9) . . ?
N2 C19 C18 116.8(9) . . ?
N2 C20 C201 110.8(9) . . ?
N2 C20 C21 108.1(10) . . ?
C201 C20 C21 111.8(10) . . ?
N2 C20 H20 108.7 . . ?
C201 C20 H20 108.7 . . ?
C21 C20 H20 108.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C2 118.2(6) . . ?
C106 C101 C2 121.8(6) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C20 120.1(7) . . ?
C206 C201 C20 119.8(7) . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C25 S3A C28A 91.7(5) . . ?
C39 S4A C36A 92.1(5) . . ?
C27 C28A C29 129.4(11) . . ?
C27 C28A S3A 109.7(8) . . ?
C29 C28A S3A 121.0(9) . . ?
C37 C36A C35 129.2(11) . . ?
C37 C36A S4A 110.9(8) . . ?
C35 C36A S4A 119.9(9) . . ?
C28B S3B C25 83(3) . . ?
C36B S4B C39 90(3) . . ?
C27 C28B C36B 108(6) . . ?
C27 C28B C29 105(5) . . ?
C36B C28B C29 102(6) . . ?
C27 C28B S3B 105(5) . . ?
C36B C28B S3B 107(6) . . ?
C29 C28B S3B 129(5) . . ?
C37 C36B C28B 130(8) . . ?
C37 C36B C35 115(6) . . ?
C28B C36B C35 98(6) . . ?
C37 C36B S4B 105(6) . . ?
C28B C36B S4B 107(6) . . ?
C35 C36B S4B 97(4) . . ?
C37 C36B C34 43(3) . . ?
C28B C36B C34 93(5) . . ?
C35 C36B C34 108(4) . . ?
S4B C36B C34 145(5) . . ?
C24 N3 C23 124.9(8) . . ?
C24 N3 H3 117.6 . . ?
C23 N3 H3 117.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C301 107.9(8) . . ?
N3 C23 C22 111.4(9) . . ?
C301 C23 C22 115.1(8) . . ?
N3 C23 H23 107.4 . . ?
C301 C23 H23 107.4 . . ?
C22 C23 H23 107.4 . . ?
O3 C24 N3 122.2(9) . . ?
O3 C24 C25 122.2(8) . . ?
N3 C24 C25 115.3(8) . . ?
C26 C25 C24 129.9(9) . . ?
C26 C25 S3A 111.4(7) . . ?
C24 C25 S3A 118.5(7) . . ?
C26 C25 S3B 101.9(12) . . ?
C24 C25 S3B 103.6(11) . . ?
C25 C26 C27 113.9(9) . . ?
C25 C26 H26 123.1 . . ?
C27 C26 H26 123.1 . . ?
C28A C27 C26 112.9(10) . . ?
C26 C27 C28B 114(4) . . ?
C28A C27 C30 123.6(9) . . ?
C26 C27 C30 123.5(9) . . ?
C28B C27 C30 109(4) . . ?
C28A C29 H29A 109.5 . . ?
C28A C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28A C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.0(9) . . ?
C34 C30 C31 110.8(9) . . ?
C27 C30 C31 122.2(9) . . ?
F7A C31 F8A 106.6(11) . . ?
F8B C31 C32 126.9(14) . . ?
F7A C31 C32 114.8(11) . . ?
F8A C31 C32 106.5(11) . . ?
F8B C31 C30 120.9(12) . . ?
F7A C31 C30 114.4(11) . . ?
F8A C31 C30 108.7(10) . . ?
C32 C31 C30 105.4(9) . . ?
F8B C31 F7B 95.1(17) . . ?
C32 C31 F7B 98.8(12) . . ?
C30 C31 F7B 102.7(11) . . ?
F10A C32 F9A 112.2(11) . . ?
F9B C32 F10B 117.0(16) . . ?
F9B C32 C31 116.3(16) . . ?
F10A C32 C31 117.3(11) . . ?
F9A C32 C31 109.2(13) . . ?
F10B C32 C31 97.9(12) . . ?
F9B C32 C33B 115(2) . . ?
F10B C32 C33B 107(2) . . ?
C31 C32 C33B 101.9(19) . . ?
F10A C32 C33A 107.6(14) . . ?
F9A C32 C33A 103.2(12) . . ?
C31 C32 C33A 106.3(12) . . ?
C30 C34 C33B 104(2) . . ?
C30 C34 C37 127.5(10) . . ?
C33B C34 C37 126.0(19) . . ?
C30 C34 C33A 111.2(12) . . ?
C37 C34 C33A 120.2(12) . . ?
C30 C34 C36B 94(3) . . ?
C37 C34 C36B 33(3) . . ?
C36A C35 H35A 109.5 . . ?
C36A C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36A C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36B C37 C38 122(4) . . ?
C36A C37 C38 112.3(9) . . ?
C36B C37 C34 104(5) . . ?
C36A C37 C34 126.8(10) . . ?
C38 C37 C34 120.8(9) . . ?
C39 C38 C37 112.8(10) . . ?
C39 C38 H38 123.6 . . ?
C37 C38 H38 123.6 . . ?
C40B C39 C38 146.9(19) . . ?
C38 C39 C40A 127.5(11) . . ?
C38 C39 S4A 111.8(9) . . ?
C38 C39 S4B 97.1(11) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C23 118.1(6) . . ?
C306 C301 C23 121.6(6) . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C40A N4A C41A 121.9(12) . . ?
C40A N4A H4A 119.0 . . ?
C41A N4A H4A 119.0 . . ?
O4A C40A N4A 125.2(13) . . ?
O4A C40A C39 115.6(13) . . ?
N4A C40A C39 119.2(12) . . ?
N4A C41A C401 108.9(11) . . ?
N4A C41A C42A 104.5(14) . . ?
C401 C41A C42A 107.0(13) . . ?
N4A C41A H41A 112.0 . . ?
C401 C41A H41A 112.0 . . ?
C42A C41A H41A 112.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 123.1(12) . . ?
C406 C401 C41A 116.9(12) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 127(3) . . ?
C40B N4B H4B 116.7 . . ?
C41B N4B H4B 116.7 . . ?
O4B C40B C39 127(3) . . ?
O4B C40B N4B 126(3) . . ?
C39 C40B N4B 107(3) . . ?
N4B C41B C411 112(3) . . ?
N4B C41B C42B 101(3) . . ?
C411 C41B C42B 134(4) . . ?
N4B C41B H41B 101.7 . . ?
C411 C41B H41B 101.7 . . ?
C42B C41B H41B 101.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 C41B 106(3) . . ?
C416 C411 C41B 132(3) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F11A C33A F12A 101.8(18) . . ?
F11A C33A C34 116.9(16) . . ?
F12A C33A C34 113.2(16) . . ?
F11A C33A C32 115.3(17) . . ?
F12A C33A C32 107.9(14) . . ?
C34 C33A C32 101.9(16) . . ?
F11B C33B C34 127(3) . . ?
F11B C33B C32 113(3) . . ?
C34 C33B C32 110(3) . . ?
F11B C33B F12B 107(4) . . ?
C34 C33B F12B 97(3) . . ?
C32 C33B F12B 97(3) . . ?
C49 S5A C46 91.6(6) . . ?
C57 S6A C60 90.8(6) . . ?
C49 S5B C46 76.6(16) . . ?
C60 S6B C57 75.2(14) . . ?
C45 N5 C44 122.9(9) . . ?
C45 N5 H5A 118.5 . . ?
C44 N5 H5A 118.5 . . ?
C61 N6 C62 119.3(9) . . ?
C61 N6 H6 120.3 . . ?
C62 N6 H6 120.3 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C501 C44 N5 111.1(9) . . ?
C501 C44 C43 113.4(9) . . ?
N5 C44 C43 108.3(10) . . ?
C501 C44 H44 107.9 . . ?
N5 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
O5 C45 N5 122.2(11) . . ?
O5 C45 C46 120.7(10) . . ?
N5 C45 C46 117.1(9) . . ?
C47 C46 C45 132.3(10) . . ?
C47 C46 S5A 110.3(9) . . ?
C45 C46 S5A 117.2(8) . . ?
C47 C46 S5B 92.9(14) . . ?
C45 C46 S5B 121.9(13) . . ?
C46 C47 C48 114.0(10) . . ?
C46 C47 H47 123.0 . . ?
C48 C47 H47 123.0 . . ?
C49 C48 C47 111.2(11) . . ?
C49 C48 C51 126.6(11) . . ?
C47 C48 C51 122.1(10) . . ?
C48 C49 C50 127.6(13) . . ?
C48 C49 S5A 112.7(10) . . ?
C50 C49 S5A 119.5(10) . . ?
C48 C49 S5B 94.2(14) . . ?
C50 C49 S5B 121.4(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C51 C52 112.5(11) . . ?
C55 C51 C48 125.0(10) . . ?
C52 C51 C48 122.4(11) . . ?
F14 C52 F13 100.2(11) . . ?
F14 C52 C51 114.8(11) . . ?
F13 C52 C51 112.6(13) . . ?
F14 C52 C53 112.1(13) . . ?
F13 C52 C53 110.7(11) . . ?
C51 C52 C53 106.5(10) . . ?
F16 C53 F15 105.5(13) . . ?
F16 C53 C52 110.5(12) . . ?
F15 C53 C52 113.1(14) . . ?
F16 C53 C54 112.8(16) . . ?
F15 C53 C54 112.5(11) . . ?
C52 C53 C54 102.7(11) . . ?
F17 C54 F18 109.6(15) . . ?
F17 C54 C55 114.4(15) . . ?
F18 C54 C55 110.7(13) . . ?
F17 C54 C53 111.5(14) . . ?
F18 C54 C53 104.6(15) . . ?
C55 C54 C53 105.7(12) . . ?
C51 C55 C58 131.6(11) . . ?
C51 C55 C54 108.6(11) . . ?
C58 C55 C54 119.7(11) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 129.9(11) . . ?
C58 C57 S6A 112.0(10) . . ?
C56 C57 S6A 118.0(9) . . ?
C58 C57 S6B 89.9(14) . . ?
C56 C57 S6B 121.2(14) . . ?
C57 C58 C55 125.8(11) . . ?
C57 C58 C59 112.6(10) . . ?
C55 C58 C59 121.6(10) . . ?
C60 C59 C58 112.0(9) . . ?
C60 C59 H59 124.0 . . ?
C58 C59 H59 124.0 . . ?
C59 C60 C61 130.5(10) . . ?
C59 C60 S6A 112.4(8) . . ?
C61 C60 S6A 116.9(7) . . ?
C59 C60 S6B 93.4(14) . . ?
C61 C60 S6B 119.8(13) . . ?
O6 C61 N6 122.7(10) . . ?
O6 C61 C60 119.5(9) . . ?
N6 C61 C60 117.9(9) . . ?
N6 C62 C601 112.7(8) . . ?
N6 C62 C63 107.4(9) . . ?
C601 C62 C63 113.4(9) . . ?
N6 C62 H62 107.7 . . ?
C601 C62 H62 107.7 . . ?
C63 C62 H62 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C502 C501 C506 120.0 . . ?
C502 C501 C44 120.3(7) . . ?
C506 C501 C44 119.6(7) . . ?
C501 C502 C503 120.0 . . ?
C501 C502 H502 120.0 . . ?
C503 C502 H502 120.0 . . ?
C502 C503 C504 120.0 . . ?
C502 C503 H503 120.0 . . ?
C504 C503 H503 120.0 . . ?
C505 C504 C503 120.0 . . ?
C505 C504 H504 120.0 . . ?
C503 C504 H504 120.0 . . ?
C504 C505 C506 120.0 . . ?
C504 C505 H505 120.0 . . ?
C506 C505 H505 120.0 . . ?
C505 C506 C501 120.0 . . ?
C505 C506 H506 120.0 . . ?
C501 C506 H506 120.0 . . ?
C602 C601 C606 120.0 . . ?
C602 C601 C62 117.9(7) . . ?
C606 C601 C62 122.1(7) . . ?
C601 C602 C603 120.0 . . ?
C601 C602 H602 120.0 . . ?
C603 C602 H602 120.0 . . ?
C602 C603 C604 120.0 . . ?
C602 C603 H603 120.0 . . ?
C604 C603 H603 120.0 . . ?
C605 C604 C603 120.0 . . ?
C605 C604 H604 120.0 . . ?
C603 C604 H604 120.0 . . ?
C604 C605 C606 120.0 . . ?
C604 C605 H605 120.0 . . ?
C606 C605 H605 120.0 . . ?
C605 C606 C601 120.0 . . ?
C605 C606 H606 120.0 . . ?
C601 C606 H606 120.0 . . ?
C70 S7A C67 93.5(5) . . ?
C78 S8A C81 93.2(6) . . ?
C67 S7B C70 71.8(12) . . ?
C78 S8B C81 90.4(16) . . ?
C66 N7 C65 123.0(8) . . ?
C66 N7 H7 118.5 . . ?
C65 N7 H7 118.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C701 105.0(8) . . ?
N7 C65 C64 110.6(9) . . ?
C701 C65 C64 115.9(8) . . ?
N7 C65 H65 108.3 . . ?
C701 C65 H65 108.3 . . ?
C64 C65 H65 108.3 . . ?
O7 C66 N7 124.6(9) . . ?
O7 C66 C67 120.3(9) . . ?
N7 C66 C67 114.9(8) . . ?
C68 C67 C66 129.7(9) . . ?
C68 C67 S7A 109.3(8) . . ?
C66 C67 S7A 120.5(8) . . ?
C68 C67 S7B 98.0(12) . . ?
C66 C67 S7B 107.2(12) . . ?
C67 C68 C69 114.1(8) . . ?
C67 C68 H68 122.9 . . ?
C69 C68 H68 122.9 . . ?
C70 C69 C68 110.9(9) . . ?
C70 C69 C72 125.2(9) . . ?
C68 C69 C72 123.9(8) . . ?
C69 C70 C71 128.4(11) . . ?
C69 C70 S7A 112.0(8) . . ?
C71 C70 S7A 119.6(8) . . ?
C69 C70 S7B 92.5(10) . . ?
C71 C70 S7B 121.6(11) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C76 C72 C69 126.7(9) . . ?
C76 C72 C73 108.0(10) . . ?
C69 C72 C73 124.8(10) . . ?
F20A C73 F19A 104.7(11) . . ?
F19B C73 C72 115.2(14) . . ?
F20A C73 C72 115.0(10) . . ?
F19A C73 C72 105.9(10) . . ?
F19B C73 C74 123.3(14) . . ?
F20A C73 C74 115.5(11) . . ?
F19A C73 C74 108.0(10) . . ?
C72 C73 C74 107.1(10) . . ?
F19B C73 F20B 104.9(14) . . ?
C72 C73 F20B 102.3(11) . . ?
C74 C73 F20B 100.9(12) . . ?
F22A C74 F21A 100.1(10) . . ?
F22B C74 F21B 102.0(15) . . ?
F22B C74 C75B 109(2) . . ?
F21B C74 C75B 125(2) . . ?
F22B C74 C73 100.4(12) . . ?
F22A C74 C73 119.5(11) . . ?
F21A C74 C73 107.3(11) . . ?
F21B C74 C73 113.3(13) . . ?
C75B C74 C73 105(2) . . ?
F22A C74 C75A 113.4(14) . . ?
F21A C74 C75A 109.5(14) . . ?
C73 C74 C75A 106.4(14) . . ?
C72 C76 C79 129.1(10) . . ?
C72 C76 C75B 106.1(19) . . ?
C79 C76 C75B 124(2) . . ?
C72 C76 C75A 113.6(14) . . ?
C79 C76 C75A 117.1(14) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 131.0(12) . . ?
C79 C78 S8B 99.6(15) . . ?
C77 C78 S8B 120.6(15) . . ?
C79 C78 S8A 109.0(9) . . ?
C77 C78 S8A 120.0(9) . . ?
C80 C79 C78 113.2(10) . . ?
C80 C79 C76 125.2(10) . . ?
C78 C79 C76 121.6(11) . . ?
C81 C80 C79 113.0(11) . . ?
C81 C80 H80 123.5 . . ?
C79 C80 H80 123.5 . . ?
C82B C81 C80 138.9(15) . . ?
C80 C81 C82A 123.4(12) . . ?
C80 C81 S8A 111.5(9) . . ?
C80 C81 S8B 99.4(13) . . ?
C702 C701 C706 120.0 . . ?
C702 C701 C65 117.9(6) . . ?
C706 C701 C65 121.9(6) . . ?
C703 C702 C701 120.0 . . ?
C703 C702 H702 120.0 . . ?
C701 C702 H702 120.0 . . ?
C702 C703 C704 120.0 . . ?
C702 C703 H703 120.0 . . ?
C704 C703 H703 120.0 . . ?
C705 C704 C703 120.0 . . ?
C705 C704 H704 120.0 . . ?
C703 C704 H704 120.0 . . ?
C704 C705 C706 120.0 . . ?
C704 C705 H705 120.0 . . ?
C706 C705 H705 120.0 . . ?
C705 C706 C701 120.0 . . ?
C705 C706 H706 120.0 . . ?
C701 C706 H706 120.0 . . ?
C82A N8A C83A 122.9(15) . . ?
C82A N8A H8A1 118.6 . . ?
C83A N8A H8A1 118.6 . . ?
O8A C82A N8A 122.4(18) . . ?
O8A C82A C81 114.6(17) . . ?
N8A C82A C81 122.7(15) . . ?
C801 C83A C84A 120(2) . . ?
C801 C83A N8A 107.1(19) . . ?
C84A C83A N8A 103(2) . . ?
C801 C83A H83A 108.9 . . ?
C84A C83A H83A 108.9 . . ?
N8A C83A H83A 108.9 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C83A C801 C802 118(2) . . ?
C83A C801 C806 122(2) . . ?
C802 C801 C806 120.0 . . ?
C803 C802 C801 120.0 . . ?
C803 C802 H802 120.0 . . ?
C801 C802 H802 120.0 . . ?
C802 C803 C804 120.0 . . ?
C802 C803 H803 120.0 . . ?
C804 C803 H803 120.0 . . ?
C803 C804 C805 120.0 . . ?
C803 C804 H804 120.0 . . ?
C805 C804 H804 120.0 . . ?
C806 C805 C804 120.0 . . ?
C806 C805 H805 120.0 . . ?
C804 C805 H805 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H806 120.0 . . ?
C801 C806 H806 120.0 . . ?
C82B N8B C83B 133.3(19) . . ?
C82B N8B H8B1 113.4 . . ?
C83B N8B H8B1 113.4 . . ?
O8B C82B N8B 121(2) . . ?
O8B C82B C81 127(2) . . ?
N8B C82B C81 112.1(18) . . ?
N8B C83B C84B 103(2) . . ?
N8B C83B C811 114(2) . . ?
C84B C83B C811 113(2) . . ?
N8B C83B H83B 108.8 . . ?
C84B C83B H83B 108.8 . . ?
C811 C83B H83B 108.8 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C812 C811 C816 120.0 . . ?
C812 C811 C83B 117(2) . . ?
C816 C811 C83B 123(2) . . ?
C813 C812 C811 120.0 . . ?
C813 C812 H812 120.0 . . ?
C811 C812 H812 120.0 . . ?
C812 C813 C814 120.0 . . ?
C812 C813 H813 120.0 . . ?
C814 C813 H813 120.0 . . ?
C813 C814 C815 120.0 . . ?
C813 C814 H814 120.0 . . ?
C815 C814 H814 120.0 . . ?
C816 C815 C814 120.0 . . ?
C816 C815 H815 120.0 . . ?
C814 C815 H815 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H816 120.0 . . ?
C811 C816 H816 120.0 . . ?
F24A C75A F23A 112(3) . . ?
F24A C75A C76 114.5(19) . . ?
F23A C75A C76 112.0(19) . . ?
F24A C75A C74 109.5(19) . . ?
F23A C75A C74 106.8(17) . . ?
C76 C75A C74 101.2(19) . . ?
F24B C75B C74 126(3) . . ?
F24B C75B F23B 89(3) . . ?
C74 C75B F23B 103(3) . . ?
F24B C75B C76 112(3) . . ?
C74 C75B C76 112(3) . . ?
F23B C75B C76 111(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C101 67.7(12) . . . . ?
C3 N1 C2 C1 -168.0(9) . . . . ?
C2 N1 C3 O1 -2.8(15) . . . . ?
C2 N1 C3 C4 175.7(9) . . . . ?
O1 C3 C4 C5 167.6(11) . . . . ?
N1 C3 C4 C5 -11.0(18) . . . . ?
O1 C3 C4 S1A -10.0(14) . . . . ?
N1 C3 C4 S1A 171.4(8) . . . . ?
O1 C3 C4 S1B -61.6(15) . . . . ?
N1 C3 C4 S1B 119.9(12) . . . . ?
C7 S1A C4 C5 2.7(10) . . . . ?
C7 S1A C4 C3 -179.3(10) . . . . ?
C3 C4 C5 C6 179.6(11) . . . . ?
S1A C4 C5 C6 -2.7(13) . . . . ?
S1B C4 C5 C6 40.6(13) . . . . ?
C4 C5 C6 C7 1.3(16) . . . . ?
C4 C5 C6 C9 -176.8(11) . . . . ?
C5 C6 C7 C8 177.5(15) . . . . ?
C9 C6 C7 C8 -5(3) . . . . ?
C5 C6 C7 S1A 0.7(15) . . . . ?
C9 C6 C7 S1A 178.6(11) . . . . ?
C5 C6 C7 S1B -44.4(16) . . . . ?
C9 C6 C7 S1B 133.6(16) . . . . ?
C4 S1A C7 C6 -1.9(11) . . . . ?
C4 S1A C7 C8 -179.1(13) . . . . ?
C4 S1B C7 C6 54.1(11) . . . . ?
C4 S1B C7 C8 -161.9(12) . . . . ?
C7 C6 C9 C13 -41(2) . . . . ?
C5 C6 C9 C13 136.8(13) . . . . ?
C7 C6 C9 C10 137.5(15) . . . . ?
C5 C6 C9 C10 -44.7(19) . . . . ?
C13 C9 C10 F1 136.7(13) . . . . ?
C6 C9 C10 F1 -42.1(19) . . . . ?
C13 C9 C10 F2 -107.9(13) . . . . ?
C6 C9 C10 F2 73.3(19) . . . . ?
C13 C9 C10 C11 10.4(19) . . . . ?
C6 C9 C10 C11 -168.4(13) . . . . ?
F1 C10 C11 F4 92(2) . . . . ?
F2 C10 C11 F4 -22(2) . . . . ?
C9 C10 C11 F4 -141.9(15) . . . . ?
F1 C10 C11 F3 -29.2(16) . . . . ?
F2 C10 C11 F3 -143.4(14) . . . . ?
C9 C10 C11 F3 96.9(15) . . . . ?
F1 C10 C11 C12 -138.3(14) . . . . ?
F2 C10 C11 C12 107.5(16) . . . . ?
C9 C10 C11 C12 -12(2) . . . . ?
F4 C11 C12 F5 -92.4(19) . . . . ?
F3 C11 C12 F5 24.3(17) . . . . ?
C10 C11 C12 F5 136.6(16) . . . . ?
F4 C11 C12 F6 25.0(17) . . . . ?
F3 C11 C12 F6 141.7(12) . . . . ?
C10 C11 C12 F6 -106.0(15) . . . . ?
F4 C11 C12 C13 140.5(13) . . . . ?
F3 C11 C12 C13 -102.8(13) . . . . ?
C10 C11 C12 C13 9.5(18) . . . . ?
C6 C9 C13 C16 -8(2) . . . . ?
C10 C9 C13 C16 172.9(13) . . . . ?
C6 C9 C13 C12 174.4(13) . . . . ?
C10 C9 C13 C12 -4.2(17) . . . . ?
F5 C12 C13 C9 -130.5(16) . . . . ?
F6 C12 C13 C9 110.4(13) . . . . ?
C11 C12 C13 C9 -3.3(17) . . . . ?
F5 C12 C13 C16 52(2) . . . . ?
F6 C12 C13 C16 -67.0(15) . . . . ?
C11 C12 C13 C16 179.3(12) . . . . ?
C18 S2A C15 C16 0.6(13) . . . . ?
C18 S2A C15 C14 -179.7(15) . . . . ?
C14 C15 C16 C17 179.6(17) . . . . ?
S2A C15 C16 C17 -0.7(16) . . . . ?
S2B C15 C16 C17 -50.1(18) . . . . ?
C14 C15 C16 C13 -2(3) . . . . ?
S2A C15 C16 C13 177.9(9) . . . . ?
S2B C15 C16 C13 128.6(18) . . . . ?
C9 C13 C16 C15 -48(2) . . . . ?
C12 C13 C16 C15 128.9(16) . . . . ?
C9 C13 C16 C17 130.6(14) . . . . ?
C12 C13 C16 C17 -52.5(17) . . . . ?
C15 C16 C17 C18 0.5(16) . . . . ?
C13 C16 C17 C18 -178.2(10) . . . . ?
C16 C17 C18 C19 -179.2(11) . . . . ?
C16 C17 C18 S2A 0.0(13) . . . . ?
C16 C17 C18 S2B 46.8(17) . . . . ?
C15 S2A C18 C17 -0.3(11) . . . . ?
C15 S2A C18 C19 179.0(10) . . . . ?
C20 N2 C19 O2 -1.0(17) . . . . ?
C20 N2 C19 C18 176.1(10) . . . . ?
C17 C18 C19 O2 179.1(11) . . . . ?
S2A C18 C19 O2 -0.1(15) . . . . ?
S2B C18 C19 O2 -59(2) . . . . ?
C17 C18 C19 N2 1.9(18) . . . . ?
S2A C18 C19 N2 -177.2(9) . . . . ?
S2B C18 C19 N2 123.3(19) . . . . ?
C19 N2 C20 C201 102.7(12) . . . . ?
C19 N2 C20 C21 -134.5(11) . . . . ?
N1 C2 C101 C102 -145.6(7) . . . . ?
C1 C2 C101 C102 92.7(10) . . . . ?
N1 C2 C101 C106 33.1(11) . . . . ?
C1 C2 C101 C106 -88.6(10) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C2 C101 C102 C103 178.7(8) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C2 C101 C106 C105 -178.6(8) . . . . ?
N2 C20 C201 C202 -120.9(8) . . . . ?
C21 C20 C201 C202 118.5(10) . . . . ?
N2 C20 C201 C206 61.9(10) . . . . ?
C21 C20 C201 C206 -58.8(12) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C20 C201 C202 C203 -177.2(8) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C20 C201 C206 C205 177.2(8) . . . . ?
C25 S3A C28A C27 -0.5(8) . . . . ?
C25 S3A C28A C29 179.5(9) . . . . ?
C39 S4A C36A C37 2.4(9) . . . . ?
C39 S4A C36A C35 179.3(10) . . . . ?
C27 C28B C36B C37 -52(11) . . . . ?
C29 C28B C36B C37 58(10) . . . . ?
S3B C28B C36B C37 -164(7) . . . . ?
C27 C28B C36B C35 80(6) . . . . ?
C29 C28B C36B C35 -170(4) . . . . ?
S3B C28B C36B C35 -32(6) . . . . ?
C27 C28B C36B S4B -180(5) . . . . ?
C29 C28B C36B S4B -69(6) . . . . ?
S3B C28B C36B S4B 68(6) . . . . ?
C27 C28B C36B C34 -29(6) . . . . ?
C29 C28B C36B C34 82(5) . . . . ?
S3B C28B C36B C34 -141(4) . . . . ?
C39 S4B C36B C37 -2(5) . . . . ?
C39 S4B C36B C28B 139(5) . . . . ?
C39 S4B C36B C35 -120(4) . . . . ?
C39 S4B C36B C34 17(9) . . . . ?
C24 N3 C23 C301 128.5(9) . . . . ?
C24 N3 C23 C22 -104.3(11) . . . . ?
C23 N3 C24 O3 9.5(15) . . . . ?
C23 N3 C24 C25 -164.8(9) . . . . ?
O3 C24 C25 C26 -157.7(11) . . . . ?
N3 C24 C25 C26 16.6(15) . . . . ?
O3 C24 C25 S3A 17.5(13) . . . . ?
N3 C24 C25 S3A -168.2(7) . . . . ?
O3 C24 C25 S3B -39.0(18) . . . . ?
N3 C24 C25 S3B 135.3(16) . . . . ?
C28A S3A C25 C26 4.2(9) . . . . ?
C28A S3A C25 C24 -171.8(8) . . . . ?
C24 C25 C26 C27 168.6(9) . . . . ?
S3A C25 C26 C27 -6.8(12) . . . . ?
S3B C25 C26 C27 49.3(17) . . . . ?
C29 C28A C27 C26 176.9(11) . . . . ?
S3A C28A C27 C26 -3.1(11) . . . . ?
C29 C28A C27 C30 -5.5(18) . . . . ?
S3A C28A C27 C30 174.5(8) . . . . ?
C25 C26 C27 C28A 6.6(13) . . . . ?
C25 C26 C27 C28B -35(4) . . . . ?
C25 C26 C27 C30 -171.0(9) . . . . ?
C36B C28B C27 C26 -114(5) . . . . ?
C29 C28B C27 C26 138(3) . . . . ?
S3B C28B C27 C26 -1(6) . . . . ?
C36B C28B C27 C30 28(6) . . . . ?
C29 C28B C27 C30 -80(5) . . . . ?
S3B C28B C27 C30 142(3) . . . . ?
C28A C27 C30 C34 -51.1(16) . . . . ?
C26 C27 C30 C34 126.3(12) . . . . ?
C28B C27 C30 C34 -12(4) . . . . ?
C28A C27 C30 C31 130.8(11) . . . . ?
C26 C27 C30 C31 -51.8(15) . . . . ?
C28B C27 C30 C31 170(4) . . . . ?
C34 C30 C31 F8B -145.9(19) . . . . ?
C27 C30 C31 F8B 33(2) . . . . ?
C34 C30 C31 F7A 134.2(11) . . . . ?
C27 C30 C31 F7A -47.4(15) . . . . ?
C34 C30 C31 F8A -106.8(11) . . . . ?
C27 C30 C31 F8A 71.6(14) . . . . ?
C34 C30 C31 C32 7.1(13) . . . . ?
C27 C30 C31 C32 -174.5(10) . . . . ?
C34 C30 C31 F7B 110.1(12) . . . . ?
C27 C30 C31 F7B -71.5(14) . . . . ?
F8B C31 C32 F9B -74(3) . . . . ?
C30 C31 C32 F9B 135.3(15) . . . . ?
F7B C31 C32 F9B 29.4(18) . . . . ?
F7A C31 C32 F10A 95.4(15) . . . . ?
F8A C31 C32 F10A -22.3(16) . . . . ?
C30 C31 C32 F10A -137.7(12) . . . . ?
F7A C31 C32 F9A -33.6(15) . . . . ?
F8A C31 C32 F9A -151.3(10) . . . . ?
C30 C31 C32 F9A 93.2(11) . . . . ?
F8B C31 C32 F10B 52(2) . . . . ?
C30 C31 C32 F10B -99.3(12) . . . . ?
F7B C31 C32 F10B 154.8(12) . . . . ?
F8B C31 C32 C33B 161(3) . . . . ?
C30 C31 C32 C33B 10(2) . . . . ?
F7B C31 C32 C33B -96(2) . . . . ?
F7A C31 C32 C33A -144.3(13) . . . . ?
F8A C31 C32 C33A 98.0(14) . . . . ?
C30 C31 C32 C33A -17.4(15) . . . . ?
C27 C30 C34 C33B 160(2) . . . . ?
C31 C30 C34 C33B -22(2) . . . . ?
C27 C30 C34 C37 -3.4(18) . . . . ?
C31 C30 C34 C37 174.9(11) . . . . ?
C27 C30 C34 C33A -171.2(13) . . . . ?
C31 C30 C34 C33A 7.1(15) . . . . ?
C27 C30 C34 C36B -8(3) . . . . ?
C31 C30 C34 C36B 170(3) . . . . ?
C28B C36B C37 C38 -105(8) . . . . ?
C35 C36B C37 C38 129(4) . . . . ?
S4B C36B C37 C38 24(7) . . . . ?
C34 C36B C37 C38 -141(4) . . . . ?
C28B C36B C37 C34 36(9) . . . . ?
C35 C36B C37 C34 -90(5) . . . . ?
S4B C36B C37 C34 165(3) . . . . ?
C35 C36A C37 C38 179.3(11) . . . . ?
S4A C36A C37 C38 -4.1(12) . . . . ?
C35 C36A C37 C34 3(2) . . . . ?
S4A C36A C37 C34 179.7(9) . . . . ?
C30 C34 C37 C36B -8(5) . . . . ?
C30 C34 C37 C36A -50.9(18) . . . . ?
C30 C34 C37 C38 133.2(12) . . . . ?
C33B C34 C37 C38 -27(3) . . . . ?
C33A C34 C37 C38 -59.9(17) . . . . ?
C36B C34 C37 C38 142(5) . . . . ?
C36B C37 C38 C39 -45(5) . . . . ?
C36A C37 C38 C39 4.3(14) . . . . ?
C34 C37 C38 C39 -179.3(10) . . . . ?
C37 C38 C39 C40B -170(3) . . . . ?
C37 C38 C39 C40A 173.8(11) . . . . ?
C37 C38 C39 S4A -2.4(12) . . . . ?
C37 C38 C39 S4B 33.0(17) . . . . ?
C36A S4A C39 C38 0.1(9) . . . . ?
N3 C23 C301 C302 -55.8(8) . . . . ?
C22 C23 C301 C302 179.1(8) . . . . ?
N3 C23 C301 C306 117.4(7) . . . . ?
C22 C23 C301 C306 -7.7(12) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C23 C301 C302 C303 173.3(8) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C23 C301 C306 C305 -173.1(8) . . . . ?
C41A N4A C40A O4A 5(2) . . . . ?
C41A N4A C40A C39 -178.1(11) . . . . ?
C38 C39 C40A O4A -174.9(12) . . . . ?
C38 C39 C40A N4A 7.7(19) . . . . ?
C40A N4A C41A C401 149.9(14) . . . . ?
C40A N4A C41A C42A -96.1(16) . . . . ?
N4A C41A C401 C402 100.2(12) . . . . ?
C42A C41A C401 C402 -12.2(17) . . . . ?
N4A C41A C401 C406 -79.6(12) . . . . ?
C42A C41A C401 C406 168.0(12) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 -179.8(13) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 179.8(12) . . . . ?
C38 C39 C40B O4B 179(2) . . . . ?
C38 C39 C40B N4B 1(5) . . . . ?
C41B N4B C40B O4B 10(6) . . . . ?
C41B N4B C40B C39 -171(3) . . . . ?
C40B N4B C41B C411 97(5) . . . . ?
C40B N4B C41B C42B -116(4) . . . . ?
N4B C41B C411 C412 179(3) . . . . ?
C42B C41B C411 C412 46(5) . . . . ?
N4B C41B C411 C416 15(5) . . . . ?
C42B C41B C411 C416 -118(5) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C41B C411 C412 C413 -167(4) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C41B C411 C416 C415 163(5) . . . . ?
C30 C34 C33A F11A -143.8(17) . . . . ?
C37 C34 C33A F11A 47(2) . . . . ?
C30 C34 C33A F12A 98.3(17) . . . . ?
C37 C34 C33A F12A -70.5(19) . . . . ?
C30 C34 C33A C32 -17.2(17) . . . . ?
C37 C34 C33A C32 173.9(11) . . . . ?
F10A C32 C33A F11A -85.1(19) . . . . ?
F9A C32 C33A F11A 34(2) . . . . ?
C31 C32 C33A F11A 148.5(16) . . . . ?
F10A C32 C33A F12A 27.8(19) . . . . ?
F9A C32 C33A F12A 146.6(14) . . . . ?
C31 C32 C33A F12A -98.5(16) . . . . ?
F10A C32 C33A C34 147.3(12) . . . . ?
F9A C32 C33A C34 -93.9(15) . . . . ?
C31 C32 C33A C34 20.9(17) . . . . ?
C30 C34 C33B F11B -113(5) . . . . ?
C37 C34 C33B F11B 50(6) . . . . ?
C30 C34 C33B C32 29(4) . . . . ?
C37 C34 C33B C32 -167.3(19) . . . . ?
C30 C34 C33B F12B 129.4(17) . . . . ?
C37 C34 C33B F12B -67(3) . . . . ?
F9B C32 C33B F11B -3(5) . . . . ?
F10B C32 C33B F11B -134(4) . . . . ?
C31 C32 C33B F11B 124(4) . . . . ?
F9B C32 C33B C34 -150(3) . . . . ?
F10B C32 C33B C34 78(4) . . . . ?
C31 C32 C33B C34 -24(4) . . . . ?
F9B C32 C33B F12B 109(2) . . . . ?
F10B C32 C33B F12B -23(2) . . . . ?
C31 C32 C33B F12B -124.7(18) . . . . ?
C45 N5 C44 C501 103.7(12) . . . . ?
C45 N5 C44 C43 -131.1(11) . . . . ?
C44 N5 C45 O5 -1.1(17) . . . . ?
C44 N5 C45 C46 177.0(10) . . . . ?
O5 C45 C46 C47 175.5(12) . . . . ?
N5 C45 C46 C47 -3(2) . . . . ?
O5 C45 C46 S5A 1.8(15) . . . . ?
N5 C45 C46 S5A -176.3(8) . . . . ?
O5 C45 C46 S5B -54(2) . . . . ?
N5 C45 C46 S5B 127.7(17) . . . . ?
C49 S5A C46 C47 3.9(11) . . . . ?
C49 S5A C46 C45 179.0(10) . . . . ?
C45 C46 C47 C48 -178.9(12) . . . . ?
S5A C46 C47 C48 -4.8(14) . . . . ?
S5B C46 C47 C48 41.5(16) . . . . ?
C46 C47 C48 C49 3.3(17) . . . . ?
C46 C47 C48 C51 -179.4(12) . . . . ?
C47 C48 C49 C50 174.6(15) . . . . ?
C51 C48 C49 C50 -3(3) . . . . ?
C47 C48 C49 S5A -0.2(16) . . . . ?
C51 C48 C49 S5A -177.4(11) . . . . ?
C47 C48 C49 S5B -49.7(18) . . . . ?
C51 C48 C49 S5B 133.2(18) . . . . ?
C46 S5A C49 C48 -2.1(12) . . . . ?
C46 S5A C49 C50 -177.3(13) . . . . ?
C46 S5B C49 C48 58.1(13) . . . . ?
C46 S5B C49 C50 -162.3(13) . . . . ?
C49 C48 C51 C55 -51(2) . . . . ?
C47 C48 C51 C55 132.5(13) . . . . ?
C49 C48 C51 C52 126.0(16) . . . . ?
C47 C48 C51 C52 -50.8(19) . . . . ?
C55 C51 C52 F14 -133.5(14) . . . . ?
C48 C51 C52 F14 49(2) . . . . ?
C55 C51 C52 F13 112.7(14) . . . . ?
C48 C51 C52 F13 -64.4(16) . . . . ?
C55 C51 C52 C53 -8.8(17) . . . . ?
C48 C51 C52 C53 174.2(12) . . . . ?
F14 C52 C53 F16 23.2(16) . . . . ?
F13 C52 C53 F16 134.2(13) . . . . ?
C51 C52 C53 F16 -103.2(13) . . . . ?
F14 C52 C53 F15 -94.8(15) . . . . ?
F13 C52 C53 F15 16.2(16) . . . . ?
C51 C52 C53 F15 138.9(12) . . . . ?
F14 C52 C53 C54 143.7(14) . . . . ?
F13 C52 C53 C54 -105.3(14) . . . . ?
C51 C52 C53 C54 17.4(16) . . . . ?
F16 C53 C54 F17 -136.1(17) . . . . ?
F15 C53 C54 F17 -17(2) . . . . ?
C52 C53 C54 F17 105.0(17) . . . . ?
F16 C53 C54 F18 -17.8(16) . . . . ?
F15 C53 C54 F18 101.3(17) . . . . ?
C52 C53 C54 F18 -136.7(13) . . . . ?
F16 C53 C54 C55 99.0(17) . . . . ?
F15 C53 C54 C55 -141.8(15) . . . . ?
C52 C53 C54 C55 -19.9(18) . . . . ?
C52 C51 C55 C58 178.7(13) . . . . ?
C48 C51 C55 C58 -4(2) . . . . ?
C52 C51 C55 C54 -4.5(17) . . . . ?
C48 C51 C55 C54 172.4(13) . . . . ?
F17 C54 C55 C51 -107.3(16) . . . . ?
F18 C54 C55 C51 128.3(13) . . . . ?
C53 C54 C55 C51 15.7(19) . . . . ?
F17 C54 C55 C58 70(2) . . . . ?
F18 C54 C55 C58 -54.5(17) . . . . ?
C53 C54 C55 C58 -167.1(13) . . . . ?
C60 S6A C57 C58 -1.7(11) . . . . ?
C60 S6A C57 C56 178.8(12) . . . . ?
C56 C57 C58 C55 1(2) . . . . ?
S6A C57 C58 C55 -178.1(10) . . . . ?
S6B C57 C58 C55 133.6(16) . . . . ?
C56 C57 C58 C59 178.8(14) . . . . ?
S6A C57 C58 C59 -0.6(15) . . . . ?
S6B C57 C58 C59 -48.9(16) . . . . ?
C51 C55 C58 C57 -47(2) . . . . ?
C54 C55 C58 C57 136.9(15) . . . . ?
C51 C55 C58 C59 136.0(14) . . . . ?
C54 C55 C58 C59 -40.4(19) . . . . ?
C57 C58 C59 C60 3.5(15) . . . . ?
C55 C58 C59 C60 -178.9(11) . . . . ?
C58 C59 C60 C61 -178.4(11) . . . . ?
C58 C59 C60 S6A -4.8(13) . . . . ?
C58 C59 C60 S6B 46.8(14) . . . . ?
C57 S6A C60 C59 3.8(10) . . . . ?
C57 S6A C60 C61 178.4(9) . . . . ?
C62 N6 C61 O6 -3.8(15) . . . . ?
C62 N6 C61 C60 177.7(9) . . . . ?
C59 C60 C61 O6 167.0(11) . . . . ?
S6A C60 C61 O6 -6.4(14) . . . . ?
S6B C60 C61 O6 -67.7(17) . . . . ?
C59 C60 C61 N6 -14.5(18) . . . . ?
S6A C60 C61 N6 172.2(7) . . . . ?
S6B C60 C61 N6 110.8(16) . . . . ?
C61 N6 C62 C601 68.0(12) . . . . ?
C61 N6 C62 C63 -166.4(10) . . . . ?
N5 C44 C501 C502 -120.3(8) . . . . ?
C43 C44 C501 C502 117.4(10) . . . . ?
N5 C44 C501 C506 62.3(10) . . . . ?
C43 C44 C501 C506 -60.0(12) . . . . ?
C506 C501 C502 C503 0.0 . . . . ?
C44 C501 C502 C503 -177.4(8) . . . . ?
C501 C502 C503 C504 0.0 . . . . ?
C502 C503 C504 C505 0.0 . . . . ?
C503 C504 C505 C506 0.0 . . . . ?
C504 C505 C506 C501 0.0 . . . . ?
C502 C501 C506 C505 0.0 . . . . ?
C44 C501 C506 C505 177.4(8) . . . . ?
N6 C62 C601 C602 -147.2(7) . . . . ?
C63 C62 C601 C602 90.5(10) . . . . ?
N6 C62 C601 C606 32.4(11) . . . . ?
C63 C62 C601 C606 -89.9(10) . . . . ?
C606 C601 C602 C603 0.0 . . . . ?
C62 C601 C602 C603 179.6(8) . . . . ?
C601 C602 C603 C604 0.0 . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 C601 0.0 . . . . ?
C602 C601 C606 C605 0.0 . . . . ?
C62 C601 C606 C605 -179.6(8) . . . . ?
C66 N7 C65 C701 131.7(9) . . . . ?
C66 N7 C65 C64 -102.6(11) . . . . ?
C65 N7 C66 O7 8.9(16) . . . . ?
C65 N7 C66 C67 -167.5(9) . . . . ?
O7 C66 C67 C68 -157.0(10) . . . . ?
N7 C66 C67 C68 19.6(16) . . . . ?
O7 C66 C67 S7A 13.7(14) . . . . ?
N7 C66 C67 S7A -169.7(7) . . . . ?
O7 C66 C67 S7B -40.6(14) . . . . ?
N7 C66 C67 S7B 136.0(11) . . . . ?
C70 S7A C67 C68 1.8(8) . . . . ?
C70 S7A C67 C66 -170.7(9) . . . . ?
C66 C67 C68 C69 167.1(10) . . . . ?
S7A C67 C68 C69 -4.5(11) . . . . ?
S7B C67 C68 C69 46.8(13) . . . . ?
C67 C68 C69 C70 5.5(13) . . . . ?
C67 C68 C69 C72 -175.1(9) . . . . ?
C68 C69 C70 C71 177.3(11) . . . . ?
C72 C69 C70 C71 -2.0(19) . . . . ?
C68 C69 C70 S7A -4.0(12) . . . . ?
C72 C69 C70 S7A 176.7(8) . . . . ?
C68 C69 C70 S7B -47.9(12) . . . . ?
C72 C69 C70 S7B 132.8(13) . . . . ?
C67 S7A C70 C69 1.3(9) . . . . ?
C67 S7A C70 C71 -179.9(9) . . . . ?
C70 C69 C72 C76 -58.2(16) . . . . ?
C68 C69 C72 C76 122.6(12) . . . . ?
C70 C69 C72 C73 130.2(12) . . . . ?
C68 C69 C72 C73 -49.0(16) . . . . ?
C76 C72 C73 F19B 149.6(14) . . . . ?
C69 C72 C73 F19B -37.5(19) . . . . ?
C76 C72 C73 F20A -121.5(13) . . . . ?
C69 C72 C73 F20A 51.4(18) . . . . ?
C76 C72 C73 F19A 123.4(11) . . . . ?
C69 C72 C73 F19A -63.7(13) . . . . ?
C76 C72 C73 C74 8.3(13) . . . . ?
C69 C72 C73 C74 -178.7(9) . . . . ?
C76 C72 C73 F20B -97.3(13) . . . . ?
C69 C72 C73 F20B 75.6(15) . . . . ?
F19B C73 C74 F22B 111.0(18) . . . . ?
C72 C73 C74 F22B -111.6(13) . . . . ?
F20B C73 C74 F22B -5.0(15) . . . . ?
F20A C73 C74 F22A -17.8(17) . . . . ?
F19A C73 C74 F22A 99.0(13) . . . . ?
C72 C73 C74 F22A -147.4(12) . . . . ?
F20A C73 C74 F21A -130.7(12) . . . . ?
F19A C73 C74 F21A -13.8(13) . . . . ?
C72 C73 C74 F21A 99.8(12) . . . . ?
F19B C73 C74 F21B 3(2) . . . . ?
C72 C73 C74 F21B 140.4(13) . . . . ?
F20B C73 C74 F21B -113.0(15) . . . . ?
F19B C73 C74 C75B -136(2) . . . . ?
C72 C73 C74 C75B 1(2) . . . . ?
F20B C73 C74 C75B 108(2) . . . . ?
F20A C73 C74 C75A 112.2(15) . . . . ?
F19A C73 C74 C75A -131.0(13) . . . . ?
C72 C73 C74 C75A -17.3(16) . . . . ?
C69 C72 C76 C79 6.3(19) . . . . ?
C73 C72 C76 C79 179.0(11) . . . . ?
C69 C72 C76 C75B 173.5(18) . . . . ?
C73 C72 C76 C75B -13.8(19) . . . . ?
C69 C72 C76 C75A -168.2(14) . . . . ?
C73 C72 C76 C75A 4.5(16) . . . . ?
C81 S8B C78 C79 42.5(14) . . . . ?
C81 S8B C78 C77 -166.7(11) . . . . ?
C81 S8A C78 C79 -1.6(9) . . . . ?
C81 S8A C78 C77 178.6(10) . . . . ?
C77 C78 C79 C80 -179.6(12) . . . . ?
S8B C78 C79 C80 -33.3(16) . . . . ?
S8A C78 C79 C80 0.6(12) . . . . ?
C77 C78 C79 C76 -0.8(19) . . . . ?
S8B C78 C79 C76 145.4(15) . . . . ?
S8A C78 C79 C76 179.4(9) . . . . ?
C72 C76 C79 C80 125.1(13) . . . . ?
C75B C76 C79 C80 -40(2) . . . . ?
C75A C76 C79 C80 -60.5(18) . . . . ?
C72 C76 C79 C78 -53.5(18) . . . . ?
C75B C76 C79 C78 141(2) . . . . ?
C75A C76 C79 C78 120.9(16) . . . . ?
C78 C79 C80 C81 1.0(14) . . . . ?
C76 C79 C80 C81 -177.7(10) . . . . ?
C79 C80 C81 C82B -172.7(19) . . . . ?
C79 C80 C81 C82A 177.2(12) . . . . ?
C79 C80 C81 S8A -2.2(12) . . . . ?
C79 C80 C81 S8B 29.4(15) . . . . ?
C78 S8A C81 C80 2.2(9) . . . . ?
C78 S8B C81 C80 -43.1(15) . . . . ?
N7 C65 C701 C702 -56.8(8) . . . . ?
C64 C65 C701 C702 -179.1(7) . . . . ?
N7 C65 C701 C706 118.0(7) . . . . ?
C64 C65 C701 C706 -4.3(12) . . . . ?
C706 C701 C702 C703 0.0 . . . . ?
C65 C701 C702 C703 174.9(7) . . . . ?
C701 C702 C703 C704 0.0 . . . . ?
C702 C703 C704 C705 0.0 . . . . ?
C703 C704 C705 C706 0.0 . . . . ?
C704 C705 C706 C701 0.0 . . . . ?
C702 C701 C706 C705 0.0 . . . . ?
C65 C701 C706 C705 -174.7(8) . . . . ?
C83A N8A C82A O8A -3(3) . . . . ?
C83A N8A C82A C81 -176.9(15) . . . . ?
C80 C81 C82A O8A -173.4(14) . . . . ?
C80 C81 C82A N8A 1(2) . . . . ?
C82A N8A C83A C801 160(2) . . . . ?
C82A N8A C83A C84A -72(2) . . . . ?
C84A C83A C801 C802 154(2) . . . . ?
N8A C83A C801 C802 -89(2) . . . . ?
C84A C83A C801 C806 -24(3) . . . . ?
N8A C83A C801 C806 93(2) . . . . ?
C83A C801 C802 C803 -178(2) . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C83A C801 C806 C805 178(2) . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C83B N8B C82B O8B 8(4) . . . . ?
C83B N8B C82B C81 -172(2) . . . . ?
C80 C81 C82B O8B 180.0(18) . . . . ?
C80 C81 C82B N8B 0(3) . . . . ?
C82B N8B C83B C84B -105(3) . . . . ?
C82B N8B C83B C811 132(3) . . . . ?
N8B C83B C811 C812 -56(2) . . . . ?
C84B C83B C811 C812 -173.5(19) . . . . ?
N8B C83B C811 C816 121(2) . . . . ?
C84B C83B C811 C816 4(3) . . . . ?
C816 C811 C812 C813 0.0 . . . . ?
C83B C811 C812 C813 177(2) . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 C811 0.0 . . . . ?
C812 C811 C816 C815 0.0 . . . . ?
C83B C811 C816 C815 -177(3) . . . . ?
C72 C76 C75A F24A 103(2) . . . . ?
C79 C76 C75A F24A -72(2) . . . . ?
C72 C76 C75A F23A -128.2(18) . . . . ?
C79 C76 C75A F23A 57(2) . . . . ?
C72 C76 C75A C74 -14.7(19) . . . . ?
C79 C76 C75A C74 170.1(11) . . . . ?
F22A C74 C75A F24A 31(3) . . . . ?
F21A C74 C75A F24A 141.8(17) . . . . ?
C73 C74 C75A F24A -103(2) . . . . ?
F22A C74 C75A F23A -90(2) . . . . ?
F21A C74 C75A F23A 20(2) . . . . ?
C73 C74 C75A F23A 136.1(18) . . . . ?
F22A C74 C75A C76 152.2(13) . . . . ?
F21A C74 C75A C76 -96.9(16) . . . . ?
C73 C74 C75A C76 18.8(18) . . . . ?
F22B C74 C75B F24B -45(5) . . . . ?
F21B C74 C75B F24B 76(4) . . . . ?
C73 C74 C75B F24B -151(4) . . . . ?
F22B C74 C75B F23B -144(2) . . . . ?
F21B C74 C75B F23B -23(4) . . . . ?
C73 C74 C75B F23B 110(2) . . . . ?
F22B C74 C75B C76 97(3) . . . . ?
F21B C74 C75B C76 -143(2) . . . . ?
C73 C74 C75B C76 -10(3) . . . . ?
C72 C76 C75B F24B 163(3) . . . . ?
C79 C76 C75B F24B -29(4) . . . . ?
C72 C76 C75B C74 16(3) . . . . ?
C79 C76 C75B C74 -176.3(17) . . . . ?
C72 C76 C75B F23B -99(3) . . . . ?
C79 C76 C75B F23B 69(3) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.081


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_36_20K
_database_code_depnum_ccdc_archive 'CCDC 1938358'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT112_1oRR_MeOH_36_20K    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem B 83 %Fit
RESPONSE: A clear phase transition was observed for 1oRR at 116 K. 
The number of measurement diffraction spot increased to twice below phase 
transition temperature (measurement temperature at 20 K). 
At the phase transition, the rotation of the phenyl ring with about 90 degree were 
observed at one end of the molecule. The rotation is reasonable to decrease 
of the symmetric property of the crystal, then the c axis of the unit cell 
increased to be twice from the original unit cell.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.1827(3)
_cell_length_b                   14.5714(3)
_cell_length_c                   36.9401(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.847(7)
_cell_angle_gamma                90
_cell_volume                     6554.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    20(2)
_cell_measurement_reflns_used    146627
_cell_measurement_theta_min      0.659
_cell_measurement_theta_max      16.004

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      20(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            146627
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0543
_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       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.659
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             29761
_reflns_number_gt                28892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0396P)²+4.0824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 13136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         29761
_refine_ls_number_parameters     1518
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67372(6) 0.57613(5) 0.46737(2) 0.01717(14) Uani 1 1 d . . . . .
S2 S 0.97909(6) 0.50734(5) 0.58830(2) 0.01985(15) Uani 1 1 d . . . . .
O1 O 0.65430(16) 0.61312(13) 0.38861(5) 0.0150(4) Uani 1 1 d . . . . .
O2 O 0.92865(16) 0.55499(13) 0.66382(5) 0.0148(4) Uani 1 1 d . . . . .
N1 N 0.75800(18) 0.49445(16) 0.36992(6) 0.0123(4) Uani 1 1 d . . . . .
H1 H 0.7948 0.4445 0.3760 0.015 Uiso 1 1 calc R U . . .
N2 N 0.82515(19) 0.43037(16) 0.67598(6) 0.0131(4) Uani 1 1 d . . . . .
H2 H 0.7938 0.3802 0.6674 0.016 Uiso 1 1 calc R U . . .
C1 C 0.8012(2) 0.44879(19) 0.30898(7) 0.0165(5) Uani 1 1 d . . . . .
H1A H 0.8788 0.4392 0.3157 0.025 Uiso 1 1 calc R U . . .
H1B H 0.7944 0.4662 0.2834 0.025 Uiso 1 1 calc R U . . .
H1C H 0.7603 0.3920 0.3129 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7548(2) 0.52517(18) 0.33223(7) 0.0128(5) Uani 1 1 d . . . . .
H2A H 0.6762 0.5349 0.3245 0.015 Uiso 1 1 calc R U . . .
C3 C 0.7055(2) 0.54161(18) 0.39525(7) 0.0121(5) Uani 1 1 d . . . . .
C4 C 0.7128(2) 0.50534(18) 0.43260(7) 0.0124(5) Uani 1 1 d . . . . .
C5 C 0.7430(2) 0.42067(18) 0.44526(7) 0.0126(5) Uani 1 1 d . . . . .
H5 H 0.7651 0.3718 0.4301 0.015 Uiso 1 1 calc R U . . .
C6 C 0.7380(2) 0.41352(19) 0.48372(7) 0.0138(5) Uani 1 1 d . . . . .
C7 C 0.7009(3) 0.49368(19) 0.49950(7) 0.0176(5) Uani 1 1 d . . . . .
C8 C 0.6799(3) 0.5151(2) 0.53831(8) 0.0226(6) Uani 1 1 d . . . . .
H8A H 0.6534 0.4599 0.5504 0.034 Uiso 1 1 calc R U . . .
H8B H 0.6242 0.5635 0.5395 0.034 Uiso 1 1 calc R U . . .
H8C H 0.7481 0.5360 0.5504 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) 0.32772(18) 0.50247(7) 0.0133(5) Uani 1 1 d . . . . .
C10 C 0.7376(2) 0.23834(19) 0.48336(7) 0.0148(5) Uani 1 1 d . . . . .
C11 C 0.7455(2) 0.16499(18) 0.51338(7) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.8166(2) 0.21083(19) 0.54347(7) 0.0162(5) Uani 1 1 d . . . . .
C13 C 0.8117(2) 0.31161(18) 0.53528(7) 0.0130(5) Uani 1 1 d . . . . .
C14 C 0.9949(3) 0.4525(3) 0.51630(9) 0.0301(8) Uani 1 1 d . . . . .
H14A H 0.9895 0.3955 0.5023 0.045 Uiso 1 1 calc R U . . .
H14B H 1.0724 0.4685 0.5205 0.045 Uiso 1 1 calc R U . . .
H14C H 0.9576 0.5020 0.5028 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9420(3) 0.4394(2) 0.55185(8) 0.0199(6) Uani 1 1 d . . . . .
C16 C 0.8627(2) 0.37709(19) 0.56089(7) 0.0139(5) Uani 1 1 d . . . . .
C17 C 0.8330(2) 0.38407(18) 0.59781(7) 0.0116(5) Uani 1 1 d . . . . .
H17 H 0.7804 0.3455 0.6086 0.014 Uiso 1 1 calc R U . . .
C18 C 0.8883(2) 0.45189(19) 0.61591(7) 0.0136(5) Uani 1 1 d . . . . .
C19 C 0.8817(2) 0.48390(19) 0.65375(7) 0.0125(5) Uani 1 1 d . . . . .
C20 C 0.8142(2) 0.45334(19) 0.71421(7) 0.0142(5) Uani 1 1 d . . . . .
H20 H 0.8727 0.4989 0.7210 0.017 Uiso 1 1 calc R U . . .
C21 C 0.8336(2) 0.3674(2) 0.73717(7) 0.0185(5) Uani 1 1 d . . . . .
H21A H 0.7784 0.3210 0.7305 0.028 Uiso 1 1 calc R U . . .
H21B H 0.8278 0.3829 0.7628 0.028 Uiso 1 1 calc R U . . .
H21C H 0.9071 0.3431 0.7329 0.028 Uiso 1 1 calc R U . . .
C101 C 0.8156(2) 0.61503(19) 0.32739(7) 0.0137(5) Uani 1 1 d . . . . .
C102 C 0.7846(2) 0.67133(19) 0.29841(7) 0.0147(5) Uani 1 1 d . . . . .
H102 H 0.7267 0.6526 0.2822 0.018 Uiso 1 1 calc R U . . .
C103 C 0.8373(2) 0.7548(2) 0.29279(8) 0.0181(6) Uani 1 1 d . . . . .
H103 H 0.8156 0.7925 0.2728 0.022 Uiso 1 1 calc R U . . .
C104 C 0.9218(2) 0.7827(2) 0.31660(8) 0.0197(6) Uani 1 1 d . . . . .
H104 H 0.9572 0.8400 0.3132 0.024 Uiso 1 1 calc R U . . .
C105 C 0.9536(2) 0.7266(2) 0.34507(8) 0.0204(6) Uani 1 1 d . . . . .
H105 H 1.0120 0.7451 0.3611 0.025 Uiso 1 1 calc R U . . .
C106 C 0.9015(2) 0.6431(2) 0.35063(8) 0.0186(6) Uani 1 1 d . . . . .
H106 H 0.9245 0.6050 0.3703 0.022 Uiso 1 1 calc R U . . .
C201 C 0.7036(2) 0.49713(19) 0.72093(7) 0.0130(5) Uani 1 1 d . . . . .
C202 C 0.6979(2) 0.58585(19) 0.73490(7) 0.0167(5) Uani 1 1 d . . . . .
H202 H 0.7634 0.6199 0.7394 0.020 Uiso 1 1 calc R U . . .
C203 C 0.5969(3) 0.6248(2) 0.74227(7) 0.0193(6) Uani 1 1 d . . . . .
H203 H 0.5937 0.6850 0.7520 0.023 Uiso 1 1 calc R U . . .
C204 C 0.5007(2) 0.5758(2) 0.73538(7) 0.0184(6) Uani 1 1 d . . . . .
H204 H 0.4317 0.6026 0.7403 0.022 Uiso 1 1 calc R U . . .
C205 C 0.5054(2) 0.4880(2) 0.72131(7) 0.0162(5) Uani 1 1 d . . . . .
H205 H 0.4395 0.4546 0.7166 0.019 Uiso 1 1 calc R U . . .
C206 C 0.6063(2) 0.44841(19) 0.71404(7) 0.0142(5) Uani 1 1 d . . . . .
H206 H 0.6091 0.3881 0.7044 0.017 Uiso 1 1 calc R U . . .
F1 F 0.63825(15) 0.23712(12) 0.46626(4) 0.0200(4) Uani 1 1 d . . . . .
F2 F 0.81286(15) 0.21933(11) 0.45796(4) 0.0194(3) Uani 1 1 d . . . . .
F3 F 0.64469(15) 0.14659(12) 0.52549(4) 0.0198(3) Uani 1 1 d . . . . .
F4 F 0.78878(15) 0.08603(11) 0.50145(4) 0.0199(4) Uani 1 1 d . . . . .
F5 F 0.77947(16) 0.18957(12) 0.57677(4) 0.0214(4) Uani 1 1 d . . . . .
F6 F 0.92088(15) 0.17798(13) 0.54298(5) 0.0229(4) Uani 1 1 d . . . . .
S3 S 0.98914(5) 0.87527(5) 0.58722(2) 0.01236(12) Uani 1 1 d . . . . .
S4 S 0.77068(6) 1.10008(5) 0.67281(2) 0.01477(13) Uani 1 1 d . . . . .
O3 O 1.18794(15) 0.79927(13) 0.62610(5) 0.0127(4) Uani 1 1 d . . . . .
N3 N 1.10218(18) 0.67737(15) 0.65161(6) 0.0117(4) Uani 1 1 d . . . . .
H3 H 1.0416 0.6444 0.6513 0.014 Uiso 1 1 calc R U . . .
C22 C 1.2585(2) 0.57216(19) 0.65554(7) 0.0149(5) Uani 1 1 d . . . . .
H22A H 1.2104 0.5190 0.6512 0.022 Uiso 1 1 calc R U . . .
H22B H 1.3220 0.5537 0.6708 0.022 Uiso 1 1 calc R U . . .
H22C H 1.2836 0.5954 0.6323 0.022 Uiso 1 1 calc R U . . .
C23 C 1.1953(2) 0.64700(18) 0.67457(7) 0.0117(5) Uani 1 1 d . . . . .
H23 H 1.2455 0.7004 0.6789 0.014 Uiso 1 1 calc R U . . .
C24 C 1.1046(2) 0.75303(18) 0.63095(7) 0.0105(5) Uani 1 1 d . . . . .
C25 C 0.9958(2) 0.78213(18) 0.61603(7) 0.0115(5) Uani 1 1 d . . . . .
C26 C 0.8934(2) 0.75480(18) 0.62551(7) 0.0114(5) Uani 1 1 d . . . . .
H26 H 0.8800 0.7035 0.6406 0.014 Uiso 1 1 calc R U . . .
C27 C 0.8095(2) 0.81151(18) 0.61037(7) 0.0110(5) Uani 1 1 d . . . . .
C28 C 0.8485(2) 0.87915(19) 0.58833(7) 0.0120(5) Uani 1 1 d . . . . .
C29 C 0.7858(2) 0.9505(2) 0.56736(8) 0.0179(6) Uani 1 1 d . . . . .
H29A H 0.7083 0.9326 0.5652 0.027 Uiso 1 1 calc R U . . .
H29B H 0.8158 0.9561 0.5432 0.027 Uiso 1 1 calc R U . . .
H29C H 0.7923 1.0095 0.5800 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6936(2) 0.80479(18) 0.61966(7) 0.0117(5) Uani 1 1 d . . . . .
C32 C 0.5168(2) 0.73597(19) 0.62947(7) 0.0142(5) Uani 1 1 d . . . . .
C34 C 0.6316(2) 0.87057(19) 0.63431(7) 0.0123(5) Uani 1 1 d . . . . .
C35 C 0.8439(2) 0.9216(2) 0.68318(7) 0.0166(5) Uani 1 1 d . . . . .
H35A H 0.8116 0.8610 0.6873 0.025 Uiso 1 1 calc R U . . .
H35B H 0.8708 0.9473 0.7063 0.025 Uiso 1 1 calc R U . . .
H35C H 0.9052 0.9155 0.6668 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7582(2) 0.98420(19) 0.66650(7) 0.0140(5) Uani 1 1 d . . . . .
C37 C 0.6646(2) 0.96337(18) 0.64572(7) 0.0122(5) Uani 1 1 d . . . . .
C38 C 0.6026(2) 1.04300(18) 0.63572(7) 0.0124(5) Uani 1 1 d . . . . .
H38 H 0.5354 1.0413 0.6219 0.015 Uiso 1 1 calc R U . . .
C39 C 0.6509(2) 1.1220(2) 0.64828(7) 0.0147(5) Uani 1 1 d . . . . .
C301 C 1.1473(2) 0.61936(19) 0.71069(7) 0.0127(5) Uani 1 1 d . . . . .
C302 C 1.0882(2) 0.6848(2) 0.72972(7) 0.0163(5) Uani 1 1 d . . . . .
H302 H 1.0849 0.7463 0.7212 0.020 Uiso 1 1 calc R U . . .
C303 C 1.0343(2) 0.6609(2) 0.76093(7) 0.0196(6) Uani 1 1 d . . . . .
H303 H 0.9944 0.7060 0.7736 0.024 Uiso 1 1 calc R U . . .
C304 C 1.0388(2) 0.5710(2) 0.77360(7) 0.0194(6) Uani 1 1 d . . . . .
H304 H 1.0008 0.5543 0.7947 0.023 Uiso 1 1 calc R U . . .
C305 C 1.0988(2) 0.5063(2) 0.75537(7) 0.0176(5) Uani 1 1 d . . . . .
H305 H 1.1029 0.4451 0.7642 0.021 Uiso 1 1 calc R U . . .
C306 C 1.1535(2) 0.53012(19) 0.72406(7) 0.0136(5) Uani 1 1 d . . . . .
H306 H 1.1952 0.4852 0.7119 0.016 Uiso 1 1 calc R U . . .
O4A O 0.68231(18) 1.27919(15) 0.65703(6) 0.0143(3) Uiso 0.947(2) 1 d . . P A 1
N4A N 0.5197(2) 1.23603(17) 0.62980(7) 0.0143(3) Uiso 0.947(2) 1 d . . P A 1
H4A H 0.4815 1.1901 0.6204 0.017 Uiso 0.947(2) 1 calc R U P A 1
C40A C 0.6192(3) 1.2186(2) 0.64520(8) 0.0143(3) Uiso 0.947(2) 1 d . . P A 1
C41A C 0.4731(2) 1.3276(2) 0.62808(8) 0.0143(3) Uiso 0.947(2) 1 d . . P A 1
H41A H 0.5249 1.3702 0.6413 0.017 Uiso 0.947(2) 1 calc R U P A 1
C42A C 0.3645(2) 1.3271(2) 0.64806(8) 0.0143(3) Uiso 0.947(2) 1 d . . P A 1
H42A H 0.3137 1.2833 0.6364 0.021 Uiso 0.947(2) 1 calc R U P A 1
H42B H 0.3320 1.3886 0.6472 0.021 Uiso 0.947(2) 1 calc R U P A 1
H42C H 0.3785 1.3090 0.6733 0.021 Uiso 0.947(2) 1 calc R U P A 1
C401 C 0.45697(18) 1.36284(13) 0.58912(4) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
C402 C 0.42728(18) 1.45429(12) 0.58450(4) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
H402 H 0.4201 1.4929 0.6050 0.024 Uiso 0.947(2) 1 calc R U P A 1
C403 C 0.40816(18) 1.48929(10) 0.54986(5) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
H403 H 0.3879 1.5518 0.5467 0.024 Uiso 0.947(2) 1 calc R U P A 1
C404 C 0.41874(18) 1.43283(13) 0.51985(4) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
H404 H 0.4057 1.4567 0.4962 0.024 Uiso 0.947(2) 1 calc R U P A 1
C405 C 0.44843(18) 1.34137(12) 0.52447(4) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
H405 H 0.4557 1.3028 0.5040 0.024 Uiso 0.947(2) 1 calc R U P A 1
C406 C 0.46755(18) 1.30637(10) 0.55911(5) 0.0196(3) Uani 0.947(2) 1 d G . P A 1
H406 H 0.4878 1.2439 0.5623 0.024 Uiso 0.947(2) 1 calc R U P A 1
O4B O 0.656(3) 1.296(3) 0.6429(11) 0.0143(3) Uiso 0.053(2) 1 d . . P A 2
N4B N 0.505(3) 1.244(3) 0.6070(12) 0.0143(3) Uiso 0.053(2) 1 d D . P A 2
H4B H 0.4817 1.1969 0.5941 0.017 Uiso 0.053(2) 1 calc R U P A 2
C40B C 0.593(5) 1.226(4) 0.6369(15) 0.0143(3) Uiso 0.053(2) 1 d . . P A 2
C41B C 0.459(4) 1.329(3) 0.5985(14) 0.0143(3) Uiso 0.053(2) 1 d D . P A 2
H41B H 0.5127 1.3804 0.5948 0.017 Uiso 0.053(2) 1 calc R U P A 2
C42B C 0.360(4) 1.350(4) 0.6302(14) 0.0143(3) Uiso 0.053(2) 1 d . . P A 2
H42D H 0.3061 1.2998 0.6294 0.021 Uiso 0.053(2) 1 calc R U P A 2
H42E H 0.3231 1.4080 0.6247 0.021 Uiso 0.053(2) 1 calc R U P A 2
H42F H 0.3950 1.3527 0.6545 0.021 Uiso 0.053(2) 1 calc R U P A 2
C411 C 0.375(3) 1.311(3) 0.5666(7) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
C412 C 0.261(3) 1.303(3) 0.5653(7) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
H412 H 0.2210 1.3074 0.5869 0.024 Uiso 0.053(2) 1 calc R U P A 2
C413 C 0.205(2) 1.287(3) 0.5323(9) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
H413 H 0.1277 1.2818 0.5314 0.024 Uiso 0.053(2) 1 calc R U P A 2
C414 C 0.264(3) 1.281(3) 0.5007(7) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
H414 H 0.2258 1.2702 0.4782 0.024 Uiso 0.053(2) 1 calc R U P A 2
C415 C 0.377(3) 1.289(3) 0.5020(7) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
H415 H 0.4172 1.2842 0.4804 0.024 Uiso 0.053(2) 1 calc R U P A 2
C416 C 0.433(2) 1.304(3) 0.5349(9) 0.0196(3) Uani 0.053(2) 1 d G . P A 2
H416 H 0.5106 1.3099 0.5358 0.024 Uiso 0.053(2) 1 calc R U P A 2
F7A F 0.60730(14) 0.71480(12) 0.57371(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
F8A F 0.67534(14) 0.64107(12) 0.62053(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
F9A F 0.43041(14) 0.70403(13) 0.60976(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
F10A F 0.52056(16) 0.69329(13) 0.66147(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
F11A F 0.45258(14) 0.88011(12) 0.60766(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
F12A F 0.46546(14) 0.86274(13) 0.66630(5) 0.01636(17) Uani 0.9431(17) 1 d . . P
B 3
C31A C 0.6270(2) 0.7207(2) 0.61012(9) 0.0131(4) Uani 0.9431(17) 1 d . . P B 3
C33A C 0.5136(3) 0.8412(2) 0.63475(8) 0.0131(4) Uani 0.9431(17) 1 d . . P B 3
F7B F 0.627(2) 0.671(2) 0.5910(8) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
F8B F 0.671(2) 0.655(2) 0.6467(8) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
F9B F 0.449(2) 0.749(2) 0.6019(8) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
F10B F 0.466(3) 0.680(2) 0.6564(8) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
F11B F 0.441(2) 0.889(2) 0.6524(9) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
F12B F 0.522(2) 0.826(2) 0.6900(8) 0.01636(17) Uani 0.0569(17) 1 d . . P B 4
C31B C 0.624(4) 0.713(4) 0.6242(15) 0.0131(4) Uani 0.0569(17) 1 d . . P B 4
C33B C 0.520(5) 0.836(4) 0.6470(15) 0.0131(4) Uani 0.0569(17) 1 d . . P B 4
S5 S 0.43562(6) 0.51520(6) 1.08189(2) 0.02079(15) Uani 1 1 d . . . . .
S6 S 0.15664(6) 0.55494(5) 0.95965(2) 0.01525(13) Uani 1 1 d . . . . .
O5 O 0.39669(16) 0.54977(14) 1.15933(5) 0.0162(4) Uani 1 1 d . . . . .
O6 O 0.18801(16) 0.60522(13) 0.88428(5) 0.0137(4) Uani 1 1 d . . . . .
N5 N 0.28198(19) 0.43025(16) 1.16909(6) 0.0133(4) Uani 1 1 d . . . . .
H5A H 0.2445 0.3843 1.1594 0.016 Uiso 1 1 calc R U . . .
N6 N 0.29550(18) 0.48703(15) 0.86812(6) 0.0114(4) Uani 1 1 d . . . . .
H6 H 0.3335 0.4381 0.8748 0.014 Uiso 1 1 calc R U . . .
C43 C 0.3025(2) 0.3616(2) 1.22912(8) 0.0179(5) Uani 1 1 d . . . . .
H43A H 0.2476 0.3142 1.2233 0.027 Uiso 1 1 calc R U . . .
H43B H 0.3027 0.3748 1.2551 0.027 Uiso 1 1 calc R U . . .
H43C H 0.3752 0.3398 1.2225 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2742(2) 0.44889(19) 1.20789(7) 0.0134(5) Uani 1 1 d . . . . .
H44 H 0.3302 0.4966 1.2147 0.016 Uiso 1 1 calc R U . . .
C45 C 0.3452(2) 0.48192(18) 1.14807(7) 0.0124(5) Uani 1 1 d . . . . .
C46 C 0.3546(2) 0.45167(19) 1.10996(7) 0.0140(5) Uani 1 1 d . . . . .
C47 C 0.3104(2) 0.37777(19) 1.09246(7) 0.0136(5) Uani 1 1 d . . . . .
H47 H 0.2641 0.3343 1.1036 0.016 Uiso 1 1 calc R U . . .
C48 C 0.3411(2) 0.3725(2) 1.05560(7) 0.0148(5) Uani 1 1 d . . . . .
C49 C 0.4094(2) 0.4430(2) 1.04591(8) 0.0199(6) Uani 1 1 d . . . . .
C50 C 0.4608(3) 0.4608(3) 1.01020(8) 0.0276(7) Uani 1 1 d . . . . .
H50A H 0.4610 0.4040 0.9960 0.041 Uiso 1 1 calc R U . . .
H50B H 0.5364 0.4821 1.0144 0.041 Uiso 1 1 calc R U . . .
H50C H 0.4184 0.5078 0.9969 0.041 Uiso 1 1 calc R U . . .
C51 C 0.3003(2) 0.30091(19) 1.03083(7) 0.0141(5) Uani 1 1 d . . . . .
C52 C 0.3162(3) 0.2011(2) 1.04006(7) 0.0189(6) Uani 1 1 d . . . . .
C53 C 0.2469(3) 0.14905(19) 1.01102(8) 0.0206(6) Uani 1 1 d . . . . .
C54 C 0.2327(3) 0.2190(2) 0.97999(7) 0.0211(6) Uani 1 1 d . . . . .
C55 C 0.2518(2) 0.31071(19) 0.99773(7) 0.0154(5) Uani 1 1 d . . . . .
C56 C 0.1283(2) 0.4870(2) 1.02878(7) 0.0181(6) Uani 1 1 d . . . . .
H56A H 0.1165 0.4281 1.0408 0.027 Uiso 1 1 calc R U . . .
H56B H 0.0586 0.5205 1.0267 0.027 Uiso 1 1 calc R U . . .
H56C H 0.1818 0.5233 1.0430 0.027 Uiso 1 1 calc R U . . .
C57 C 0.1709(2) 0.47049(19) 0.99185(7) 0.0148(5) Uani 1 1 d . . . . .
C58 C 0.2225(2) 0.39449(18) 0.97796(7) 0.0134(5) Uani 1 1 d . . . . .
C59 C 0.2485(2) 0.40506(18) 0.94066(7) 0.0123(5) Uani 1 1 d . . . . .
H59 H 0.2816 0.3587 0.9266 0.015 Uiso 1 1 calc R U . . .
C60 C 0.2200(2) 0.48948(18) 0.92771(7) 0.0118(5) Uani 1 1 d . . . . .
C61 C 0.2334(2) 0.53130(18) 0.89173(7) 0.0120(5) Uani 1 1 d . . . . .
C62 C 0.2989(2) 0.52183(18) 0.83099(7) 0.0121(5) Uani 1 1 d . . . . .
H62 H 0.2214 0.5303 0.8218 0.014 Uiso 1 1 calc R U . . .
C63 C 0.3519(2) 0.44908(19) 0.80746(7) 0.0158(5) Uani 1 1 d . . . . .
H63A H 0.4277 0.4386 0.8162 0.024 Uiso 1 1 calc R U . . .
H63B H 0.3518 0.4703 0.7823 0.024 Uiso 1 1 calc R U . . .
H63C H 0.3103 0.3917 0.8088 0.024 Uiso 1 1 calc R U . . .
C501 C 0.1626(2) 0.48571(18) 1.21701(7) 0.0131(5) Uani 1 1 d . . . . .
C502 C 0.1532(2) 0.57179(19) 1.23311(7) 0.0160(5) Uani 1 1 d . . . . .
H502 H 0.2171 0.6078 1.2378 0.019 Uiso 1 1 calc R U . . .
C503 C 0.0507(2) 0.6055(2) 1.24238(7) 0.0184(6) Uani 1 1 d . . . . .
H503 H 0.0451 0.6641 1.2535 0.022 Uiso 1 1 calc R U . . .
C504 C -0.0427(2) 0.5538(2) 1.23544(7) 0.0188(6) Uani 1 1 d . . . . .
H504 H -0.1126 0.5768 1.2417 0.023 Uiso 1 1 calc R U . . .
C505 C -0.0341(2) 0.4681(2) 1.21932(8) 0.0180(6) Uani 1 1 d . . . . .
H505 H -0.0983 0.4324 1.2146 0.022 Uiso 1 1 calc R U . . .
C506 C 0.0675(2) 0.43436(19) 1.21009(7) 0.0157(5) Uani 1 1 d . . . . .
H506 H 0.0725 0.3758 1.1990 0.019 Uiso 1 1 calc R U . . .
C601 C 0.3561(2) 0.61416(18) 0.82914(7) 0.0125(5) Uani 1 1 d . . . . .
C602 C 0.3200(2) 0.67655(19) 0.80282(7) 0.0149(5) Uani 1 1 d . . . . .
H602 H 0.2626 0.6599 0.7861 0.018 Uiso 1 1 calc R U . . .
C603 C 0.3675(2) 0.7634(2) 0.80089(8) 0.0183(6) Uani 1 1 d . . . . .
H603 H 0.3425 0.8056 0.7829 0.022 Uiso 1 1 calc R U . . .
C604 C 0.4511(2) 0.7879(2) 0.82527(8) 0.0183(6) Uani 1 1 d . . . . .
H604 H 0.4825 0.8475 0.8242 0.022 Uiso 1 1 calc R U . . .
C605 C 0.4893(2) 0.7255(2) 0.85129(8) 0.0191(6) Uani 1 1 d . . . . .
H605 H 0.5474 0.7421 0.8678 0.023 Uiso 1 1 calc R U . . .
C606 C 0.4420(2) 0.6387(2) 0.85304(8) 0.0170(5) Uani 1 1 d . . . . .
H606 H 0.4684 0.5959 0.8707 0.020 Uiso 1 1 calc R U . . .
F13 F 0.42328(16) 0.17570(14) 1.03844(5) 0.0292(4) Uani 1 1 d . . . . .
F14 F 0.28499(16) 0.17945(12) 1.07393(4) 0.0229(4) Uani 1 1 d . . . . .
F15 F 0.29415(18) 0.07066(12) 1.00008(5) 0.0273(4) Uani 1 1 d . . . . .
F16 F 0.14874(16) 0.12790(13) 1.02414(5) 0.0241(4) Uani 1 1 d . . . . .
F17 F 0.3077(2) 0.20146(13) 0.95445(5) 0.0329(5) Uani 1 1 d . . . . .
F18 F 0.13299(19) 0.21122(13) 0.96345(5) 0.0316(5) Uani 1 1 d . . . . .
S7 S -0.45650(5) 0.36805(4) 0.91367(2) 0.01229(12) Uani 1 1 d . . . . .
S8 S -0.23355(5) 0.62145(5) 0.83548(2) 0.01414(13) Uani 1 1 d . . . . .
O7 O -0.65966(16) 0.29403(13) 0.87294(5) 0.0133(4) Uani 1 1 d . . . . .
N7 N -0.57370(18) 0.16869(15) 0.85071(6) 0.0125(4) Uani 1 1 d . . . . .
H7 H -0.5143 0.1345 0.8528 0.015 Uiso 1 1 calc R U . . .
C64 C -0.7261(2) 0.05980(19) 0.84632(7) 0.0148(5) Uani 1 1 d . . . . .
H64A H -0.6769 0.0076 0.8509 0.022 Uiso 1 1 calc R U . . .
H64B H -0.7888 0.0402 0.8309 0.022 Uiso 1 1 calc R U . . .
H64C H -0.7526 0.0828 0.8694 0.022 Uiso 1 1 calc R U . . .
C65 C -0.6643(2) 0.13551(18) 0.82746(7) 0.0114(5) Uani 1 1 d . . . . .
H65 H -0.7161 0.1876 0.8226 0.014 Uiso 1 1 calc R U . . .
C66 C -0.5754(2) 0.24770(18) 0.86903(7) 0.0112(5) Uani 1 1 d . . . . .
C67 C -0.4669(2) 0.27970(18) 0.88262(7) 0.0119(5) Uani 1 1 d . . . . .
C68 C -0.3663(2) 0.25647(18) 0.87013(7) 0.0120(5) Uani 1 1 d . . . . .
H68 H -0.3547 0.2084 0.8533 0.014 Uiso 1 1 calc R U . . .
C69 C -0.2807(2) 0.31248(18) 0.88518(7) 0.0121(5) Uani 1 1 d . . . . .
C70 C -0.3165(2) 0.37548(19) 0.90970(7) 0.0127(5) Uani 1 1 d . . . . .
C71 C -0.2507(2) 0.44394(19) 0.93160(7) 0.0159(5) Uani 1 1 d . . . . .
H71A H -0.1731 0.4261 0.9321 0.024 Uiso 1 1 calc R U . . .
H71B H -0.2771 0.4456 0.9564 0.024 Uiso 1 1 calc R U . . .
H71C H -0.2588 0.5049 0.9206 0.024 Uiso 1 1 calc R U . . .
C72 C -0.1677(2) 0.30711(19) 0.87258(7) 0.0125(5) Uani 1 1 d . . . . .
C74 C 0.0106(2) 0.24145(19) 0.86285(7) 0.0146(5) Uani 1 1 d . . . . .
C76 C -0.1068(2) 0.37514(19) 0.85936(7) 0.0129(5) Uani 1 1 d . . . . .
C77 C -0.3223(2) 0.4498(2) 0.81874(7) 0.0169(5) Uani 1 1 d . . . . .
H77A H -0.2958 0.3892 0.8116 0.025 Uiso 1 1 calc R U . . .
H77B H -0.3514 0.4824 0.7973 0.025 Uiso 1 1 calc R U . . .
H77C H -0.3806 0.4426 0.8362 0.025 Uiso 1 1 calc R U . . .
C78 C -0.2290(2) 0.50381(19) 0.83582(7) 0.0138(5) Uani 1 1 d . . . . .
C79 C -0.1354(2) 0.47270(18) 0.85407(7) 0.0123(5) Uani 1 1 d . . . . .
C80 C -0.0686(2) 0.54545(19) 0.86781(7) 0.0131(5) Uani 1 1 d . . . . .
H80 H -0.0011 0.5362 0.8809 0.016 Uiso 1 1 calc R U . . .
C81 C -0.1116(2) 0.63035(19) 0.86012(7) 0.0144(5) Uani 1 1 d . . . . .
C701 C -0.6134(2) 0.10765(19) 0.79165(7) 0.0125(5) Uani 1 1 d . . . . .
C702 C -0.5520(2) 0.17281(19) 0.77331(7) 0.0156(5) Uani 1 1 d . . . . .
H702 H -0.5488 0.2341 0.7820 0.019 Uiso 1 1 calc R U . . .
C703 C -0.4957(2) 0.1494(2) 0.74258(7) 0.0180(6) Uani 1 1 d . . . . .
H703 H -0.4540 0.1942 0.7304 0.022 Uiso 1 1 calc R U . . .
C704 C -0.5009(2) 0.0591(2) 0.72972(7) 0.0180(6) Uani 1 1 d . . . . .
H704 H -0.4618 0.0421 0.7089 0.022 Uiso 1 1 calc R U . . .
C705 C -0.5629(2) -0.0051(2) 0.74724(7) 0.0164(5) Uani 1 1 d . . . . .
H705 H -0.5674 -0.0660 0.7382 0.020 Uiso 1 1 calc R U . . .
C706 C -0.6192(2) 0.01877(19) 0.77823(7) 0.0135(5) Uani 1 1 d . . . . .
H706 H -0.6617 -0.0260 0.7901 0.016 Uiso 1 1 calc R U . . .
O8A O -0.12657(19) 0.79184(16) 0.86140(6) 0.0155(3) Uiso 0.946(2) 1 d . . P C 5
N8A N 0.0192(2) 0.72724(19) 0.89185(7) 0.0155(3) Uiso 0.946(2) 1 d . . P C 5
H8A1 H 0.0511 0.6756 0.8986 0.019 Uiso 0.946(2) 1 calc R U P C 5
C82A C -0.0725(3) 0.7238(2) 0.87085(9) 0.0155(3) Uiso 0.946(2) 1 d . . P C 5
C83A C 0.0677(2) 0.8143(2) 0.90394(8) 0.0155(3) Uiso 0.946(2) 1 d . . P C 5
H83A H 0.0065 0.8580 0.9087 0.019 Uiso 0.946(2) 1 calc R U P C 5
C84A C 0.1372(2) 0.8558(2) 0.87467(8) 0.0155(3) Uiso 0.946(2) 1 d . . P C 5
H84A H 0.1958 0.8129 0.8687 0.023 Uiso 0.946(2) 1 calc R U P C 5
H84B H 0.1696 0.9135 0.8834 0.023 Uiso 0.946(2) 1 calc R U P C 5
H84C H 0.0909 0.8677 0.8530 0.023 Uiso 0.946(2) 1 calc R U P C 5
C801 C 0.13071(17) 0.79617(16) 0.94018(4) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
C802 C 0.07078(13) 0.78473(16) 0.97124(6) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
H802 H -0.0070 0.7898 0.9700 0.030 Uiso 0.946(2) 1 calc R U P C 5
C803 C 0.12465(16) 0.76589(16) 1.00415(5) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
H803 H 0.0837 0.7581 1.0254 0.030 Uiso 0.946(2) 1 calc R U P C 5
C804 C 0.23844(17) 0.75849(16) 1.00599(4) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
H804 H 0.2753 0.7456 1.0285 0.030 Uiso 0.946(2) 1 calc R U P C 5
C805 C 0.29837(13) 0.76994(16) 0.97492(6) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
H805 H 0.3761 0.7649 0.9762 0.030 Uiso 0.946(2) 1 calc R U P C 5
C806 C 0.24451(16) 0.78878(16) 0.94201(5) 0.0253(3) Uani 0.946(2) 1 d G . P C 5
H806 H 0.2855 0.7966 0.9208 0.030 Uiso 0.946(2) 1 calc R U P C 5
O8B O -0.149(3) 0.780(3) 0.8500(11) 0.0155(3) Uiso 0.054(2) 1 d . . P C 6
N8B N 0.008(4) 0.729(3) 0.8788(13) 0.0155(3) Uiso 0.054(2) 1 d . . P C 6
H8B1 H 0.0482 0.6880 0.8906 0.019 Uiso 0.054(2) 1 calc R U P C 6
C82B C -0.091(5) 0.712(4) 0.8639(15) 0.0155(3) Uiso 0.054(2) 1 d . . P C 6
C83B C 0.042(4) 0.823(4) 0.8733(14) 0.0155(3) Uiso 0.054(2) 1 d . . P C 6
H83B H -0.0103 0.8588 0.8575 0.019 Uiso 0.054(2) 1 calc R U P C 6
C84B C 0.156(4) 0.826(4) 0.8608(15) 0.0155(3) Uiso 0.054(2) 1 d . . P C 6
H84D H 0.1774 0.8900 0.8572 0.023 Uiso 0.054(2) 1 calc R U P C 6
H84E H 0.2049 0.7975 0.8790 0.023 Uiso 0.054(2) 1 calc R U P C 6
H84F H 0.1598 0.7927 0.8379 0.023 Uiso 0.054(2) 1 calc R U P C 6
C811 C 0.046(4) 0.855(2) 0.9125(7) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
C812 C 0.030(4) 0.8019(19) 0.9431(10) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
H812 H 0.0071 0.7400 0.9405 0.030 Uiso 0.054(2) 1 calc R U P C 6
C813 C 0.048(4) 0.839(2) 0.9774(8) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
H813 H 0.0373 0.8025 0.9983 0.030 Uiso 0.054(2) 1 calc R U P C 6
C814 C 0.082(4) 0.930(2) 0.9812(8) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
H814 H 0.0944 0.9552 1.0047 0.030 Uiso 0.054(2) 1 calc R U P C 6
C815 C 0.098(4) 0.9833(19) 0.9507(10) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
H815 H 0.1213 1.0452 0.9533 0.030 Uiso 0.054(2) 1 calc R U P C 6
C816 C 0.080(4) 0.946(2) 0.9164(8) 0.0253(3) Uani 0.054(2) 1 d G . P C 6
H816 H 0.0911 0.9827 0.8955 0.030 Uiso 0.054(2) 1 calc R U P C 6
F19A F -0.11561(15) 0.16744(13) 0.90156(5) 0.01699(18) Uani 0.9206(18) 1 d . .
P D 7
F20A F -0.15089(15) 0.16220(13) 0.84371(5) 0.01699(18) Uani 0.9206(18) 1 d . .
P D 7
F21A F 0.06970(15) 0.24661(13) 0.89440(5) 0.01699(18) Uani 0.9206(18) 1 d . . P
D 7
F22A F 0.05991(15) 0.18140(13) 0.84128(5) 0.01699(18) Uani 0.9206(18) 1 d . . P
D 7
F23A F 0.08912(15) 0.39125(12) 0.85580(5) 0.01699(18) Uani 0.9206(18) 1 d . . P
D 7
F24A F 0.00085(15) 0.33248(12) 0.80945(5) 0.01699(18) Uani 0.9206(18) 1 d . . P
D 7
C73A C -0.1088(3) 0.2163(3) 0.87054(8) 0.0133(5) Uani 0.9206(18) 1 d . . P D 7
C75A C 0.0018(3) 0.3387(2) 0.84611(9) 0.0133(5) Uani 0.9206(18) 1 d . . P D 7
F19B F -0.0896(18) 0.1918(16) 0.9140(6) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
F20B F -0.1598(17) 0.1447(15) 0.8614(6) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
F21B F 0.0858(17) 0.2040(16) 0.8835(6) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
F22B F 0.0048(18) 0.2014(15) 0.8299(6) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
F23B F 0.0694(17) 0.3733(15) 0.8914(5) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
F24B F 0.0617(17) 0.3799(15) 0.8327(6) 0.01699(18) Uani 0.0794(18) 1 d . . P D
8
C73B C -0.108(4) 0.218(4) 0.8806(11) 0.0133(5) Uani 0.0794(18) 1 d . . P D 8
C75B C 0.012(3) 0.345(3) 0.8594(11) 0.0133(5) Uani 0.0794(18) 1 d . . P D 8


_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
S1 C7 1.714(3) . ?
S1 C4 1.726(3) . ?
S2 C15 1.720(3) . ?
S2 C18 1.729(3) . ?
O1 C3 1.235(3) . ?
O2 C19 1.235(3) . ?
N1 C3 1.340(3) . ?
N1 C2 1.462(3) . ?
N1 H1 0.8800 . ?
N2 C19 1.339(3) . ?
N2 C20 1.462(3) . ?
N2 H2 0.8800 . ?
C1 C2 1.526(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.518(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.477(3) . ?
C4 C5 1.366(4) . ?
C5 C6 1.428(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 C9 1.458(4) . ?
C7 C8 1.498(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.350(4) . ?
C9 C10 1.510(4) . ?
C10 F1 1.348(3) . ?
C10 F2 1.361(3) . ?
C10 C11 1.541(4) . ?
C11 F4 1.346(3) . ?
C11 F3 1.347(3) . ?
C11 C12 1.539(4) . ?
C12 F6 1.358(3) . ?
C12 F5 1.360(3) . ?
C12 C13 1.500(4) . ?
C13 C16 1.467(4) . ?
C14 C15 1.494(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.375(4) . ?
C16 C17 1.426(3) . ?
C17 C18 1.359(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.478(4) . ?
C20 C201 1.519(4) . ?
C20 C21 1.527(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.391(4) . ?
C101 C106 1.392(4) . ?
C102 C103 1.394(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.395(4) . ?
C201 C206 1.397(4) . ?
C202 C203 1.389(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.389(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.382(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.392(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.716(3) . ?
S3 C25 1.725(3) . ?
S4 C36 1.711(3) . ?
S4 C39 1.723(3) . ?
O3 C24 1.236(3) . ?
N3 C24 1.342(3) . ?
N3 C23 1.463(3) . ?
N3 H3 0.8800 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.528(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.482(4) . ?
C25 C26 1.365(4) . ?
C26 C27 1.416(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(4) . ?
C27 C30 1.468(4) . ?
C28 C29 1.491(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.345(4) . ?
C30 C31A 1.505(4) . ?
C30 C31B 1.60(6) . ?
C32 F9B 1.31(3) . ?
C32 F10A 1.335(3) . ?
C32 F9A 1.343(3) . ?
C32 C31B 1.36(5) . ?
C32 F10B 1.44(3) . ?
C32 C33A 1.547(4) . ?
C32 C31A 1.557(4) . ?
C32 C33B 1.60(6) . ?
C34 C37 1.469(4) . ?
C34 C33A 1.501(4) . ?
C34 C33B 1.54(6) . ?
C35 C36 1.504(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(4) . ?
C37 C38 1.427(4) . ?
C38 C39 1.367(4) . ?
C38 H38 0.9500 . ?
C39 C40A 1.464(4) . ?
C39 C40B 1.71(6) . ?
C301 C306 1.392(4) . ?
C301 C302 1.397(4) . ?
C302 C303 1.390(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.391(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.382(4) . ?
C304 H304 0.9500 . ?
C305 C306 1.397(4) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.240(4) . ?
N4A C40A 1.346(4) . ?
N4A C41A 1.451(4) . ?
N4A H4A 0.8800 . ?
C41A C401 1.535(3) . ?
C41A C42A 1.536(4) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.30(7) . ?
N4B C41B 1.39(3) . ?
N4B C40B 1.53(7) . ?
N4B H4B 0.8800 . ?
C41B C411 1.57(6) . ?
C41B C42B 1.74(7) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.361(4) . ?
F8A C31A 1.352(3) . ?
F11A C33A 1.351(4) . ?
F12A C33A 1.358(4) . ?
F7B C31B 1.37(6) . ?
F8B C31B 1.31(6) . ?
F11B C33B 1.25(7) . ?
F12B C33B 1.60(6) . ?
S5 C49 1.717(3) . ?
S5 C46 1.724(3) . ?
S6 C57 1.716(3) . ?
S6 C60 1.719(3) . ?
O5 C45 1.236(3) . ?
O6 C61 1.238(3) . ?
N5 C45 1.342(3) . ?
N5 C44 1.465(3) . ?
N5 H5A 0.8800 . ?
N6 C61 1.339(3) . ?
N6 C62 1.464(3) . ?
N6 H6 0.8800 . ?
C43 C44 1.528(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C501 1.509(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.483(4) . ?
C46 C47 1.358(4) . ?
C47 C48 1.426(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.377(4) . ?
C48 C51 1.463(4) . ?
C49 C50 1.501(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C55 1.348(4) . ?
C51 C52 1.505(4) . ?
C52 F14 1.356(3) . ?
C52 F13 1.360(4) . ?
C52 C53 1.542(4) . ?
C53 F16 1.341(4) . ?
C53 F15 1.347(3) . ?
C53 C54 1.539(4) . ?
C54 F18 1.347(4) . ?
C54 F17 1.359(3) . ?
C54 C55 1.504(4) . ?
C55 C58 1.461(4) . ?
C56 C57 1.495(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.381(4) . ?
C58 C59 1.432(3) . ?
C59 C60 1.361(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.476(3) . ?
C62 C601 1.518(4) . ?
C62 C63 1.528(4) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C501 C502 1.395(4) . ?
C501 C506 1.396(4) . ?
C502 C503 1.395(4) . ?
C502 H502 0.9500 . ?
C503 C504 1.382(4) . ?
C503 H503 0.9500 . ?
C504 C505 1.389(4) . ?
C504 H504 0.9500 . ?
C505 C506 1.384(4) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C601 C602 1.392(4) . ?
C601 C606 1.393(4) . ?
C602 C603 1.394(4) . ?
C602 H602 0.9500 . ?
C603 C604 1.385(4) . ?
C603 H603 0.9500 . ?
C604 C605 1.392(4) . ?
C604 H604 0.9500 . ?
C605 C606 1.393(4) . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
S7 C70 1.720(3) . ?
S7 C67 1.726(3) . ?
S8 C78 1.715(3) . ?
S8 C81 1.722(3) . ?
O7 C66 1.241(3) . ?
N7 C66 1.336(3) . ?
N7 C65 1.459(3) . ?
N7 H7 0.8800 . ?
C64 C65 1.518(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C701 1.534(3) . ?
C65 H65 1.0000 . ?
C66 C67 1.475(4) . ?
C67 C68 1.367(4) . ?
C68 C69 1.423(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(4) . ?
C69 C72 1.469(4) . ?
C70 C71 1.500(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C76 1.340(4) . ?
C72 C73A 1.508(5) . ?
C72 C73B 1.51(5) . ?
C74 F21B 1.29(2) . ?
C74 F22A 1.339(3) . ?
C74 F22B 1.35(2) . ?
C74 F21A 1.352(3) . ?
C74 C75B 1.52(4) . ?
C74 C73A 1.535(5) . ?
C74 C75A 1.548(4) . ?
C74 C73B 1.64(5) . ?
C76 C79 1.475(4) . ?
C76 C75B 1.51(4) . ?
C76 C75A 1.521(4) . ?
C77 C78 1.504(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.383(4) . ?
C79 C80 1.420(4) . ?
C80 C81 1.370(4) . ?
C80 H80 0.9500 . ?
C81 C82B 1.22(6) . ?
C81 C82A 1.493(4) . ?
C701 C706 1.388(4) . ?
C701 C702 1.397(4) . ?
C702 C703 1.388(4) . ?
C702 H702 0.9500 . ?
C703 C704 1.399(4) . ?
C703 H703 0.9500 . ?
C704 C705 1.376(4) . ?
C704 H704 0.9500 . ?
C705 C706 1.397(4) . ?
C705 H705 0.9500 . ?
C706 H706 0.9500 . ?
O8A C82A 1.234(4) . ?
N8A C82A 1.340(4) . ?
N8A C83A 1.464(4) . ?
N8A H8A1 0.8800 . ?
C83A C84A 1.519(4) . ?
C83A C801 1.544(3) . ?
C83A H83A 1.0000 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 C806 1.3900 . ?
C805 H805 0.9500 . ?
C806 H806 0.9500 . ?
O8B C82B 1.31(7) . ?
N8B C82B 1.33(7) . ?
N8B C83B 1.45(7) . ?
N8B H8B1 0.8800 . ?
C83B C84B 1.47(7) . ?
C83B C811 1.52(6) . ?
C83B H83B 1.0000 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 C813 1.3900 . ?
C812 H812 0.9500 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 C816 1.3900 . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
F19A C73A 1.354(4) . ?
F20A C73A 1.354(4) . ?
F23A C75A 1.350(4) . ?
F24A C75A 1.357(4) . ?
F19B C73B 1.30(5) . ?
F20B C73B 1.42(5) . ?
F23B C75B 1.41(4) . ?
F24B C75B 1.28(5) . ?

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
C7 S1 C4 92.56(13) . . ?
C15 S2 C18 92.04(14) . . ?
C3 N1 C2 120.6(2) . . ?
C3 N1 H1 119.7 . . ?
C2 N1 H1 119.7 . . ?
C19 N2 C20 121.6(2) . . ?
C19 N2 H2 119.2 . . ?
C20 N2 H2 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 112.2(2) . . ?
N1 C2 C1 108.3(2) . . ?
C101 C2 C1 111.8(2) . . ?
N1 C2 H2A 108.1 . . ?
C101 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
O1 C3 N1 122.9(2) . . ?
O1 C3 C4 120.1(2) . . ?
N1 C3 C4 116.9(2) . . ?
C5 C4 C3 130.6(2) . . ?
C5 C4 S1 111.27(19) . . ?
C3 C4 S1 118.1(2) . . ?
C4 C5 C6 112.7(2) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C7 C6 C5 112.4(2) . . ?
C7 C6 C9 126.1(2) . . ?
C5 C6 C9 121.3(2) . . ?
C6 C7 C8 130.2(3) . . ?
C6 C7 S1 110.9(2) . . ?
C8 C7 S1 118.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 131.0(3) . . ?
C13 C9 C10 110.4(2) . . ?
C6 C9 C10 118.6(2) . . ?
F1 C10 F2 106.8(2) . . ?
F1 C10 C9 113.7(2) . . ?
F2 C10 C9 111.3(2) . . ?
F1 C10 C11 111.2(2) . . ?
F2 C10 C11 109.1(2) . . ?
C9 C10 C11 104.7(2) . . ?
F4 C11 F3 108.0(2) . . ?
F4 C11 C12 112.9(2) . . ?
F3 C11 C12 110.2(2) . . ?
F4 C11 C10 111.9(2) . . ?
F3 C11 C10 110.0(2) . . ?
C12 C11 C10 103.8(2) . . ?
F6 C12 F5 105.7(2) . . ?
F6 C12 C13 111.9(2) . . ?
F5 C12 C13 113.2(2) . . ?
F6 C12 C11 110.0(2) . . ?
F5 C12 C11 111.0(2) . . ?
C13 C12 C11 105.2(2) . . ?
C9 C13 C16 128.9(3) . . ?
C9 C13 C12 111.4(2) . . ?
C16 C13 C12 119.6(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 128.7(3) . . ?
C16 C15 S2 111.0(2) . . ?
C14 C15 S2 120.3(2) . . ?
C15 C16 C17 112.8(2) . . ?
C15 C16 C13 124.0(2) . . ?
C17 C16 C13 123.3(2) . . ?
C18 C17 C16 112.7(2) . . ?
C18 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
C17 C18 C19 130.8(2) . . ?
C17 C18 S2 111.5(2) . . ?
C19 C18 S2 117.8(2) . . ?
O2 C19 N2 123.1(2) . . ?
O2 C19 C18 120.7(2) . . ?
N2 C19 C18 116.1(2) . . ?
N2 C20 C201 111.3(2) . . ?
N2 C20 C21 109.4(2) . . ?
C201 C20 C21 112.1(2) . . ?
N2 C20 H20 108.0 . . ?
C201 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.8(3) . . ?
C102 C101 C2 118.5(2) . . ?
C106 C101 C2 122.7(2) . . ?
C101 C102 C103 121.0(3) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 119.7(3) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C105 C104 C103 119.5(3) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C106 120.9(3) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 120.2(3) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C202 C201 C206 119.1(3) . . ?
C202 C201 C20 120.3(3) . . ?
C206 C201 C20 120.6(2) . . ?
C203 C202 C201 120.4(3) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 120.1(3) . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C205 C204 C203 120.0(3) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C204 C205 C206 120.2(3) . . ?
C204 C205 H205 119.9 . . ?
C206 C205 H205 119.9 . . ?
C205 C206 C201 120.2(3) . . ?
C205 C206 H206 119.9 . . ?
C201 C206 H206 119.9 . . ?
C28 S3 C25 92.19(13) . . ?
C36 S4 C39 92.36(14) . . ?
C24 N3 C23 123.2(2) . . ?
C24 N3 H3 118.4 . . ?
C23 N3 H3 118.4 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.1(2) . . ?
N3 C23 C301 105.9(2) . . ?
C22 C23 C301 115.4(2) . . ?
N3 C23 H23 108.4 . . ?
C22 C23 H23 108.4 . . ?
C301 C23 H23 108.4 . . ?
O3 C24 N3 124.3(2) . . ?
O3 C24 C25 121.3(2) . . ?
N3 C24 C25 114.3(2) . . ?
C26 C25 C24 129.4(2) . . ?
C26 C25 S3 111.3(2) . . ?
C24 C25 S3 118.58(19) . . ?
C25 C26 C27 112.5(2) . . ?
C25 C26 H26 123.8 . . ?
C27 C26 H26 123.8 . . ?
C28 C27 C26 113.2(2) . . ?
C28 C27 C30 122.7(2) . . ?
C26 C27 C30 123.8(2) . . ?
C27 C28 C29 128.9(2) . . ?
C27 C28 S3 110.79(19) . . ?
C29 C28 S3 120.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.1(2) . . ?
C34 C30 C31A 111.6(2) . . ?
C27 C30 C31A 121.0(2) . . ?
C34 C30 C31B 104(2) . . ?
C27 C30 C31B 127(2) . . ?
F10A C32 F9A 108.8(2) . . ?
F9B C32 C31B 121(3) . . ?
F9B C32 F10B 110.4(19) . . ?
C31B C32 F10B 113(3) . . ?
F10A C32 C33A 110.5(2) . . ?
F9A C32 C33A 112.9(2) . . ?
F10A C32 C31A 109.5(2) . . ?
F9A C32 C31A 111.9(2) . . ?
C33A C32 C31A 103.0(2) . . ?
F9B C32 C33B 101(2) . . ?
C31B C32 C33B 106(3) . . ?
F10B C32 C33B 104(2) . . ?
C30 C34 C37 128.3(2) . . ?
C30 C34 C33A 110.6(2) . . ?
C37 C34 C33A 120.9(2) . . ?
C30 C34 C33B 114(2) . . ?
C37 C34 C33B 117(2) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.9(3) . . ?
C37 C36 S4 111.0(2) . . ?
C35 C36 S4 119.1(2) . . ?
C36 C37 C38 112.6(2) . . ?
C36 C37 C34 125.0(2) . . ?
C38 C37 C34 122.4(2) . . ?
C39 C38 C37 112.2(2) . . ?
C39 C38 H38 123.9 . . ?
C37 C38 H38 123.9 . . ?
C38 C39 C40A 132.4(3) . . ?
C38 C39 C40B 119.2(19) . . ?
C38 C39 S4 111.8(2) . . ?
C40A C39 S4 115.8(2) . . ?
C40B C39 S4 128.9(19) . . ?
C306 C301 C302 118.8(2) . . ?
C306 C301 C23 122.5(2) . . ?
C302 C301 C23 118.5(2) . . ?
C303 C302 C301 120.8(3) . . ?
C303 C302 H302 119.6 . . ?
C301 C302 H302 119.6 . . ?
C302 C303 C304 120.0(3) . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 119.6(3) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
C304 C305 C306 120.6(3) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C301 C306 C305 120.2(3) . . ?
C301 C306 H306 119.9 . . ?
C305 C306 H306 119.9 . . ?
C40A N4A C41A 122.5(3) . . ?
C40A N4A H4A 118.7 . . ?
C41A N4A H4A 118.7 . . ?
O4A C40A N4A 123.6(3) . . ?
O4A C40A C39 119.9(3) . . ?
N4A C40A C39 116.5(3) . . ?
N4A C41A C401 112.8(2) . . ?
N4A C41A C42A 108.4(2) . . ?
C401 C41A C42A 111.5(2) . . ?
N4A C41A H41A 108.0 . . ?
C401 C41A H41A 108.0 . . ?
C42A C41A H41A 108.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 117.43(16) . . ?
C406 C401 C41A 122.54(16) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C41B N4B C40B 126(4) . . ?
C41B N4B H4B 117.2 . . ?
C40B N4B H4B 117.2 . . ?
O4B C40B N4B 112(5) . . ?
O4B C40B C39 115(4) . . ?
N4B C40B C39 127(4) . . ?
N4B C41B C411 105(4) . . ?
N4B C41B C42B 106(4) . . ?
C411 C41B C42B 95(3) . . ?
N4B C41B H41B 115.9 . . ?
C411 C41B H41B 115.9 . . ?
C42B C41B H41B 115.9 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 C41B 132(3) . . ?
C416 C411 C41B 108(3) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F8A C31A F7A 106.7(2) . . ?
F8A C31A C30 113.9(2) . . ?
F7A C31A C30 111.1(2) . . ?
F8A C31A C32 111.5(2) . . ?
F7A C31A C32 109.6(2) . . ?
C30 C31A C32 104.1(2) . . ?
F11A C33A F12A 107.3(2) . . ?
F11A C33A C34 112.1(2) . . ?
F12A C33A C34 112.6(2) . . ?
F11A C33A C32 109.7(2) . . ?
F12A C33A C32 110.5(2) . . ?
C34 C33A C32 104.6(2) . . ?
F8B C31B C32 118(4) . . ?
F8B C31B F7B 105(4) . . ?
C32 C31B F7B 107(4) . . ?
F8B C31B C30 112(4) . . ?
C32 C31B C30 109(3) . . ?
F7B C31B C30 104(4) . . ?
F11B C33B C34 123(5) . . ?
F11B C33B F12B 84(4) . . ?
C34 C33B F12B 110(4) . . ?
F11B C33B C32 128(5) . . ?
C34 C33B C32 101(3) . . ?
F12B C33B C32 109(4) . . ?
C49 S5 C46 92.32(14) . . ?
C57 S6 C60 92.30(13) . . ?
C45 N5 C44 121.2(2) . . ?
C45 N5 H5A 119.4 . . ?
C44 N5 H5A 119.4 . . ?
C61 N6 C62 118.5(2) . . ?
C61 N6 H6 120.8 . . ?
C62 N6 H6 120.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C501 111.8(2) . . ?
N5 C44 C43 109.1(2) . . ?
C501 C44 C43 111.8(2) . . ?
N5 C44 H44 108.0 . . ?
C501 C44 H44 108.0 . . ?
C43 C44 H44 108.0 . . ?
O5 C45 N5 123.3(2) . . ?
O5 C45 C46 120.2(2) . . ?
N5 C45 C46 116.5(2) . . ?
C47 C46 C45 130.2(2) . . ?
C47 C46 S5 111.4(2) . . ?
C45 C46 S5 118.3(2) . . ?
C46 C47 C48 112.7(2) . . ?
C46 C47 H47 123.7 . . ?
C48 C47 H47 123.7 . . ?
C49 C48 C47 112.8(3) . . ?
C49 C48 C51 124.4(2) . . ?
C47 C48 C51 122.8(2) . . ?
C48 C49 C50 129.1(3) . . ?
C48 C49 S5 110.8(2) . . ?
C50 C49 S5 120.1(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C51 C48 128.4(3) . . ?
C55 C51 C52 110.9(2) . . ?
C48 C51 C52 120.6(2) . . ?
F14 C52 F13 106.0(2) . . ?
F14 C52 C51 113.3(2) . . ?
F13 C52 C51 111.7(2) . . ?
F14 C52 C53 111.4(2) . . ?
F13 C52 C53 109.9(2) . . ?
C51 C52 C53 104.7(2) . . ?
F16 C53 F15 108.0(2) . . ?
F16 C53 C54 109.9(3) . . ?
F15 C53 C54 112.1(2) . . ?
F16 C53 C52 109.6(2) . . ?
F15 C53 C52 113.3(3) . . ?
C54 C53 C52 103.8(2) . . ?
F18 C54 F17 106.6(2) . . ?
F18 C54 C55 113.4(2) . . ?
F17 C54 C55 111.8(3) . . ?
F18 C54 C53 111.1(3) . . ?
F17 C54 C53 109.3(2) . . ?
C55 C54 C53 104.6(2) . . ?
C51 C55 C58 129.4(3) . . ?
C51 C55 C54 111.0(2) . . ?
C58 C55 C54 119.6(2) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 130.1(2) . . ?
C58 C57 S6 110.8(2) . . ?
C56 C57 S6 119.1(2) . . ?
C57 C58 C59 112.9(2) . . ?
C57 C58 C55 126.3(2) . . ?
C59 C58 C55 120.9(2) . . ?
C60 C59 C58 112.0(2) . . ?
C60 C59 H59 124.0 . . ?
C58 C59 H59 124.0 . . ?
C59 C60 C61 131.0(2) . . ?
C59 C60 S6 112.04(19) . . ?
C61 C60 S6 116.99(19) . . ?
O6 C61 N6 122.2(2) . . ?
O6 C61 C60 119.9(2) . . ?
N6 C61 C60 118.0(2) . . ?
N6 C62 C601 112.1(2) . . ?
N6 C62 C63 108.5(2) . . ?
C601 C62 C63 112.7(2) . . ?
N6 C62 H62 107.8 . . ?
C601 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C502 C501 C506 118.8(3) . . ?
C502 C501 C44 120.1(3) . . ?
C506 C501 C44 121.1(2) . . ?
C501 C502 C503 120.5(3) . . ?
C501 C502 H502 119.7 . . ?
C503 C502 H502 119.7 . . ?
C504 C503 C502 120.0(3) . . ?
C504 C503 H503 120.0 . . ?
C502 C503 H503 120.0 . . ?
C503 C504 C505 119.8(3) . . ?
C503 C504 H504 120.1 . . ?
C505 C504 H504 120.1 . . ?
C506 C505 C504 120.3(3) . . ?
C506 C505 H505 119.8 . . ?
C504 C505 H505 119.8 . . ?
C505 C506 C501 120.6(3) . . ?
C505 C506 H506 119.7 . . ?
C501 C506 H506 119.7 . . ?
C602 C601 C606 119.3(3) . . ?
C602 C601 C62 118.4(2) . . ?
C606 C601 C62 122.4(2) . . ?
C601 C602 C603 120.4(3) . . ?
C601 C602 H602 119.8 . . ?
C603 C602 H602 119.8 . . ?
C604 C603 C602 120.0(3) . . ?
C604 C603 H603 120.0 . . ?
C602 C603 H603 120.0 . . ?
C603 C604 C605 120.2(3) . . ?
C603 C604 H604 119.9 . . ?
C605 C604 H604 119.9 . . ?
C604 C605 C606 119.7(3) . . ?
C604 C605 H605 120.1 . . ?
C606 C605 H605 120.1 . . ?
C605 C606 C601 120.5(3) . . ?
C605 C606 H606 119.8 . . ?
C601 C606 H606 119.8 . . ?
C70 S7 C67 92.41(13) . . ?
C78 S8 C81 92.55(13) . . ?
C66 N7 C65 124.0(2) . . ?
C66 N7 H7 118.0 . . ?
C65 N7 H7 118.0 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C64 110.3(2) . . ?
N7 C65 C701 106.0(2) . . ?
C64 C65 C701 115.1(2) . . ?
N7 C65 H65 108.4 . . ?
C64 C65 H65 108.4 . . ?
C701 C65 H65 108.4 . . ?
O7 C66 N7 123.7(2) . . ?
O7 C66 C67 121.6(2) . . ?
N7 C66 C67 114.6(2) . . ?
C68 C67 C66 127.7(2) . . ?
C68 C67 S7 111.2(2) . . ?
C66 C67 S7 120.53(19) . . ?
C67 C68 C69 112.3(2) . . ?
C67 C68 H68 123.8 . . ?
C69 C68 H68 123.8 . . ?
C70 C69 C68 113.4(2) . . ?
C70 C69 C72 124.5(2) . . ?
C68 C69 C72 121.9(2) . . ?
C69 C70 C71 128.7(3) . . ?
C69 C70 S7 110.6(2) . . ?
C71 C70 S7 120.7(2) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C76 C72 C69 127.7(2) . . ?
C76 C72 C73A 111.2(3) . . ?
C69 C72 C73A 121.0(3) . . ?
C76 C72 C73B 116(2) . . ?
C69 C72 C73B 116(2) . . ?
F21B C74 F22B 111.3(14) . . ?
F22A C74 F21A 108.2(2) . . ?
F21B C74 C75B 117.3(19) . . ?
F22B C74 C75B 110.9(18) . . ?
F22A C74 C73A 113.6(2) . . ?
F21A C74 C73A 109.6(2) . . ?
F22A C74 C75A 112.7(2) . . ?
F21A C74 C75A 108.7(2) . . ?
C73A C74 C75A 103.8(2) . . ?
F21B C74 C73B 106.9(19) . . ?
F22B C74 C73B 104.5(18) . . ?
C75B C74 C73B 105(3) . . ?
C72 C76 C79 129.1(2) . . ?
C72 C76 C75B 109.1(16) . . ?
C79 C76 C75B 120.1(16) . . ?
C72 C76 C75A 110.9(2) . . ?
C79 C76 C75A 119.9(2) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 129.3(3) . . ?
C79 C78 S8 110.9(2) . . ?
C77 C78 S8 119.7(2) . . ?
C78 C79 C80 112.6(2) . . ?
C78 C79 C76 124.6(2) . . ?
C80 C79 C76 122.8(2) . . ?
C81 C80 C79 112.9(2) . . ?
C81 C80 H80 123.6 . . ?
C79 C80 H80 123.6 . . ?
C82B C81 C80 141(3) . . ?
C80 C81 C82A 130.7(3) . . ?
C82B C81 S8 108(3) . . ?
C80 C81 S8 111.1(2) . . ?
C82A C81 S8 118.2(2) . . ?
C706 C701 C702 118.9(2) . . ?
C706 C701 C65 122.5(2) . . ?
C702 C701 C65 118.4(2) . . ?
C703 C702 C701 121.0(3) . . ?
C703 C702 H702 119.5 . . ?
C701 C702 H702 119.5 . . ?
C702 C703 C704 119.4(3) . . ?
C702 C703 H703 120.3 . . ?
C704 C703 H703 120.3 . . ?
C705 C704 C703 119.9(3) . . ?
C705 C704 H704 120.1 . . ?
C703 C704 H704 120.1 . . ?
C704 C705 C706 120.5(3) . . ?
C704 C705 H705 119.7 . . ?
C706 C705 H705 119.7 . . ?
C701 C706 C705 120.2(3) . . ?
C701 C706 H706 119.9 . . ?
C705 C706 H706 119.9 . . ?
C82A N8A C83A 122.0(3) . . ?
C82A N8A H8A1 119.0 . . ?
C83A N8A H8A1 119.0 . . ?
O8A C82A N8A 124.2(3) . . ?
O8A C82A C81 119.6(3) . . ?
N8A C82A C81 116.2(3) . . ?
N8A C83A C84A 110.9(2) . . ?
N8A C83A C801 107.5(2) . . ?
C84A C83A C801 114.4(2) . . ?
N8A C83A H83A 108.0 . . ?
C84A C83A H83A 108.0 . . ?
C801 C83A H83A 108.0 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C802 C801 C806 120.0 . . ?
C802 C801 C83A 118.48(17) . . ?
C806 C801 C83A 121.50(17) . . ?
C801 C802 C803 120.0 . . ?
C801 C802 H802 120.0 . . ?
C803 C802 H802 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H803 120.0 . . ?
C802 C803 H803 120.0 . . ?
C805 C804 C803 120.0 . . ?
C805 C804 H804 120.0 . . ?
C803 C804 H804 120.0 . . ?
C806 C805 C804 120.0 . . ?
C806 C805 H805 120.0 . . ?
C804 C805 H805 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H806 120.0 . . ?
C801 C806 H806 120.0 . . ?
C82B N8B C83B 112(5) . . ?
C82B N8B H8B1 123.8 . . ?
C83B N8B H8B1 123.8 . . ?
C81 C82B O8B 125(5) . . ?
C81 C82B N8B 114(5) . . ?
O8B C82B N8B 119(5) . . ?
N8B C83B C84B 110(4) . . ?
N8B C83B C811 99(4) . . ?
C84B C83B C811 107(4) . . ?
N8B C83B H83B 113.1 . . ?
C84B C83B H83B 113.1 . . ?
C811 C83B H83B 113.1 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C812 C811 C816 120.0 . . ?
C812 C811 C83B 127(3) . . ?
C816 C811 C83B 113(3) . . ?
C813 C812 C811 120.00(5) . . ?
C813 C812 H812 120.0 . . ?
C811 C812 H812 120.0 . . ?
C814 C813 C812 120.0 . . ?
C814 C813 H813 120.0 . . ?
C812 C813 H813 120.0 . . ?
C813 C814 C815 120.0 . . ?
C813 C814 H814 120.0 . . ?
C815 C814 H814 120.0 . . ?
C816 C815 C814 120.00(5) . . ?
C816 C815 H815 120.0 . . ?
C814 C815 H815 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H816 120.0 . . ?
C811 C816 H816 120.0 . . ?
F20A C73A F19A 106.4(3) . . ?
F20A C73A C72 112.2(3) . . ?
F19A C73A C72 112.1(3) . . ?
F20A C73A C74 110.0(2) . . ?
F19A C73A C74 111.5(3) . . ?
C72 C73A C74 104.7(3) . . ?
F23A C75A F24A 106.5(2) . . ?
F23A C75A C76 113.7(3) . . ?
F24A C75A C76 111.4(2) . . ?
F23A C75A C74 111.7(2) . . ?
F24A C75A C74 109.7(2) . . ?
C76 C75A C74 103.9(2) . . ?
F19B C73B F20B 108(4) . . ?
F19B C73B C72 120(3) . . ?
F20B C73B C72 110(3) . . ?
F19B C73B C74 108(3) . . ?
F20B C73B C74 110(3) . . ?
C72 C73B C74 100(3) . . ?
F24B C75B F23B 107(3) . . ?
F24B C75B C76 111(3) . . ?
F23B C75B C76 111(3) . . ?
F24B C75B C74 118(3) . . ?
F23B C75B C74 103(3) . . ?
C76 C75B C74 106(2) . . ?

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
C3 N1 C2 C101 67.4(3) . . . . ?
C3 N1 C2 C1 -168.7(2) . . . . ?
C2 N1 C3 O1 -1.5(4) . . . . ?
C2 N1 C3 C4 179.7(2) . . . . ?
O1 C3 C4 C5 164.4(3) . . . . ?
N1 C3 C4 C5 -16.8(4) . . . . ?
O1 C3 C4 S1 -13.2(3) . . . . ?
N1 C3 C4 S1 165.65(19) . . . . ?
C7 S1 C4 C5 1.4(2) . . . . ?
C7 S1 C4 C3 179.4(2) . . . . ?
C3 C4 C5 C6 -179.5(3) . . . . ?
S1 C4 C5 C6 -1.8(3) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C4 C5 C6 C9 177.9(3) . . . . ?
C5 C6 C7 C8 177.8(3) . . . . ?
C9 C6 C7 C8 1.4(5) . . . . ?
C5 C6 C7 S1 -0.3(3) . . . . ?
C9 C6 C7 S1 -176.6(2) . . . . ?
C4 S1 C7 C6 -0.6(2) . . . . ?
C4 S1 C7 C8 -178.9(3) . . . . ?
C7 C6 C9 C13 -38.2(5) . . . . ?
C5 C6 C9 C13 145.8(3) . . . . ?
C7 C6 C9 C10 144.1(3) . . . . ?
C5 C6 C9 C10 -31.9(4) . . . . ?
C13 C9 C10 F1 137.9(2) . . . . ?
C6 C9 C10 F1 -44.0(3) . . . . ?
C13 C9 C10 F2 -101.5(3) . . . . ?
C6 C9 C10 F2 76.7(3) . . . . ?
C13 C9 C10 C11 16.3(3) . . . . ?
C6 C9 C10 C11 -165.6(2) . . . . ?
F1 C10 C11 F4 93.7(3) . . . . ?
F2 C10 C11 F4 -23.9(3) . . . . ?
C9 C10 C11 F4 -143.1(2) . . . . ?
F1 C10 C11 F3 -26.3(3) . . . . ?
F2 C10 C11 F3 -143.9(2) . . . . ?
C9 C10 C11 F3 96.8(3) . . . . ?
F1 C10 C11 C12 -144.2(2) . . . . ?
F2 C10 C11 C12 98.3(2) . . . . ?
C9 C10 C11 C12 -21.0(3) . . . . ?
F4 C11 C12 F6 19.4(3) . . . . ?
F3 C11 C12 F6 140.4(2) . . . . ?
C10 C11 C12 F6 -102.0(2) . . . . ?
F4 C11 C12 F5 -97.2(3) . . . . ?
F3 C11 C12 F5 23.7(3) . . . . ?
C10 C11 C12 F5 141.4(2) . . . . ?
F4 C11 C12 C13 140.1(2) . . . . ?
F3 C11 C12 C13 -99.0(2) . . . . ?
C10 C11 C12 C13 18.7(3) . . . . ?
C6 C9 C13 C16 -6.3(5) . . . . ?
C10 C9 C13 C16 171.6(3) . . . . ?
C6 C9 C13 C12 177.9(3) . . . . ?
C10 C9 C13 C12 -4.3(3) . . . . ?
F6 C12 C13 C9 109.8(3) . . . . ?
F5 C12 C13 C9 -130.9(3) . . . . ?
C11 C12 C13 C9 -9.6(3) . . . . ?
F6 C12 C13 C16 -66.4(3) . . . . ?
F5 C12 C13 C16 52.8(3) . . . . ?
C11 C12 C13 C16 174.1(2) . . . . ?
C18 S2 C15 C16 0.2(3) . . . . ?
C18 S2 C15 C14 -179.7(3) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
S2 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 C13 -2.2(5) . . . . ?
S2 C15 C16 C13 178.0(2) . . . . ?
C9 C13 C16 C15 -52.2(4) . . . . ?
C12 C13 C16 C15 123.3(3) . . . . ?
C9 C13 C16 C17 126.3(3) . . . . ?
C12 C13 C16 C17 -58.1(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C13 C16 C17 C18 -177.6(3) . . . . ?
C16 C17 C18 C19 178.6(3) . . . . ?
C16 C17 C18 S2 -0.9(3) . . . . ?
C15 S2 C18 C17 0.4(2) . . . . ?
C15 S2 C18 C19 -179.2(2) . . . . ?
C20 N2 C19 O2 0.5(4) . . . . ?
C20 N2 C19 C18 178.8(2) . . . . ?
C17 C18 C19 O2 -170.3(3) . . . . ?
S2 C18 C19 O2 9.2(4) . . . . ?
C17 C18 C19 N2 11.4(4) . . . . ?
S2 C18 C19 N2 -169.1(2) . . . . ?
C19 N2 C20 C201 100.3(3) . . . . ?
C19 N2 C20 C21 -135.3(3) . . . . ?
N1 C2 C101 C102 -154.0(2) . . . . ?
C1 C2 C101 C102 84.1(3) . . . . ?
N1 C2 C101 C106 26.3(4) . . . . ?
C1 C2 C101 C106 -95.6(3) . . . . ?
C106 C101 C102 C103 -0.7(4) . . . . ?
C2 C101 C102 C103 179.7(2) . . . . ?
C101 C102 C103 C104 -0.4(4) . . . . ?
C102 C103 C104 C105 1.2(4) . . . . ?
C103 C104 C105 C106 -0.9(4) . . . . ?
C104 C105 C106 C101 -0.1(4) . . . . ?
C102 C101 C106 C105 0.9(4) . . . . ?
C2 C101 C106 C105 -179.4(3) . . . . ?
N2 C20 C201 C202 -119.3(3) . . . . ?
C21 C20 C201 C202 117.9(3) . . . . ?
N2 C20 C201 C206 62.2(3) . . . . ?
C21 C20 C201 C206 -60.6(3) . . . . ?
C206 C201 C202 C203 0.8(4) . . . . ?
C20 C201 C202 C203 -177.7(2) . . . . ?
C201 C202 C203 C204 -0.7(4) . . . . ?
C202 C203 C204 C205 0.3(4) . . . . ?
C203 C204 C205 C206 0.0(4) . . . . ?
C204 C205 C206 C201 0.0(4) . . . . ?
C202 C201 C206 C205 -0.5(4) . . . . ?
C20 C201 C206 C205 178.0(2) . . . . ?
C24 N3 C23 C22 -98.6(3) . . . . ?
C24 N3 C23 C301 136.0(2) . . . . ?
C23 N3 C24 O3 8.0(4) . . . . ?
C23 N3 C24 C25 -167.7(2) . . . . ?
O3 C24 C25 C26 -161.8(3) . . . . ?
N3 C24 C25 C26 14.0(4) . . . . ?
O3 C24 C25 S3 7.3(3) . . . . ?
N3 C24 C25 S3 -176.86(18) . . . . ?
C28 S3 C25 C26 0.9(2) . . . . ?
C28 S3 C25 C24 -170.2(2) . . . . ?
C24 C25 C26 C27 167.8(3) . . . . ?
S3 C25 C26 C27 -2.0(3) . . . . ?
C25 C26 C27 C28 2.5(3) . . . . ?
C25 C26 C27 C30 -172.2(2) . . . . ?
C26 C27 C28 C29 179.0(3) . . . . ?
C30 C27 C28 C29 -6.2(4) . . . . ?
C26 C27 C28 S3 -1.8(3) . . . . ?
C30 C27 C28 S3 173.0(2) . . . . ?
C25 S3 C28 C27 0.5(2) . . . . ?
C25 S3 C28 C29 179.8(2) . . . . ?
C28 C27 C30 C34 -54.5(4) . . . . ?
C26 C27 C30 C34 119.8(3) . . . . ?
C28 C27 C30 C31A 120.0(3) . . . . ?
C26 C27 C30 C31A -65.7(4) . . . . ?
C28 C27 C30 C31B 143(3) . . . . ?
C26 C27 C30 C31B -43(3) . . . . ?
C27 C30 C34 C37 -2.3(4) . . . . ?
C31A C30 C34 C37 -177.2(3) . . . . ?
C31B C30 C34 C37 164(2) . . . . ?
C27 C30 C34 C33A 171.9(3) . . . . ?
C31A C30 C34 C33A -3.0(3) . . . . ?
C27 C30 C34 C33B -169(2) . . . . ?
C31B C30 C34 C33B -3(3) . . . . ?
C39 S4 C36 C37 0.6(2) . . . . ?
C39 S4 C36 C35 -179.1(2) . . . . ?
C35 C36 C37 C38 178.5(3) . . . . ?
S4 C36 C37 C38 -1.2(3) . . . . ?
C35 C36 C37 C34 -2.4(4) . . . . ?
S4 C36 C37 C34 177.9(2) . . . . ?
C30 C34 C37 C36 -47.0(4) . . . . ?
C33A C34 C37 C36 139.3(3) . . . . ?
C33B C34 C37 C36 120(2) . . . . ?
C30 C34 C37 C38 132.0(3) . . . . ?
C33A C34 C37 C38 -41.8(4) . . . . ?
C33B C34 C37 C38 -61(2) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C34 C37 C38 C39 -177.8(2) . . . . ?
C37 C38 C39 C40A -179.8(3) . . . . ?
C37 C38 C39 C40B 176(2) . . . . ?
C37 C38 C39 S4 -0.9(3) . . . . ?
C36 S4 C39 C38 0.2(2) . . . . ?
C36 S4 C39 C40A 179.3(2) . . . . ?
C36 S4 C39 C40B -177(2) . . . . ?
N3 C23 C301 C306 117.4(3) . . . . ?
C22 C23 C301 C306 -4.7(4) . . . . ?
N3 C23 C301 C302 -58.0(3) . . . . ?
C22 C23 C301 C302 179.9(2) . . . . ?
C306 C301 C302 C303 -1.6(4) . . . . ?
C23 C301 C302 C303 174.0(2) . . . . ?
C301 C302 C303 C304 0.1(4) . . . . ?
C302 C303 C304 C305 1.3(4) . . . . ?
C303 C304 C305 C306 -1.0(4) . . . . ?
C302 C301 C306 C305 1.9(4) . . . . ?
C23 C301 C306 C305 -173.5(2) . . . . ?
C304 C305 C306 C301 -0.6(4) . . . . ?
C41A N4A C40A O4A -4.9(5) . . . . ?
C41A N4A C40A C39 173.9(2) . . . . ?
C38 C39 C40A O4A -174.7(3) . . . . ?
S4 C39 C40A O4A 6.4(4) . . . . ?
C38 C39 C40A N4A 6.4(5) . . . . ?
S4 C39 C40A N4A -172.5(2) . . . . ?
C40A N4A C41A C401 115.7(3) . . . . ?
C40A N4A C41A C42A -120.3(3) . . . . ?
N4A C41A C401 C402 -171.27(18) . . . . ?
C42A C41A C401 C402 66.5(3) . . . . ?
N4A C41A C401 C406 10.8(3) . . . . ?
C42A C41A C401 C406 -111.5(2) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 -178.0(2) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 177.9(2) . . . . ?
C41B N4B C40B O4B -29(7) . . . . ?
C41B N4B C40B C39 180(4) . . . . ?
C38 C39 C40B O4B -165(3) . . . . ?
S4 C39 C40B O4B 11(5) . . . . ?
C38 C39 C40B N4B -15(5) . . . . ?
S4 C39 C40B N4B 162(3) . . . . ?
C40B N4B C41B C411 -180(4) . . . . ?
C40B N4B C41B C42B -80(6) . . . . ?
N4B C41B C411 C412 101(4) . . . . ?
C42B C41B C411 C412 -7(4) . . . . ?
N4B C41B C411 C416 -79(4) . . . . ?
C42B C41B C411 C416 172(3) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C41B C411 C412 C413 179(4) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C41B C411 C416 C415 -179(3) . . . . ?
C34 C30 C31A F8A -134.3(3) . . . . ?
C27 C30 C31A F8A 50.4(4) . . . . ?
C34 C30 C31A F7A 105.2(3) . . . . ?
C27 C30 C31A F7A -70.1(3) . . . . ?
C34 C30 C31A C32 -12.7(3) . . . . ?
C27 C30 C31A C32 172.0(2) . . . . ?
F10A C32 C31A F8A 27.7(3) . . . . ?
F9A C32 C31A F8A -93.1(3) . . . . ?
C33A C32 C31A F8A 145.3(2) . . . . ?
F10A C32 C31A F7A 145.6(2) . . . . ?
F9A C32 C31A F7A 24.9(3) . . . . ?
C33A C32 C31A F7A -96.7(3) . . . . ?
F10A C32 C31A C30 -95.5(3) . . . . ?
F9A C32 C31A C30 143.7(2) . . . . ?
C33A C32 C31A C30 22.1(3) . . . . ?
C30 C34 C33A F11A -101.4(3) . . . . ?
C37 C34 C33A F11A 73.4(3) . . . . ?
C30 C34 C33A F12A 137.6(3) . . . . ?
C37 C34 C33A F12A -47.7(4) . . . . ?
C30 C34 C33A C32 17.5(3) . . . . ?
C37 C34 C33A C32 -167.7(2) . . . . ?
F10A C32 C33A F11A -146.5(2) . . . . ?
F9A C32 C33A F11A -24.3(3) . . . . ?
C31A C32 C33A F11A 96.6(3) . . . . ?
F10A C32 C33A F12A -28.4(3) . . . . ?
F9A C32 C33A F12A 93.8(3) . . . . ?
C31A C32 C33A F12A -145.3(2) . . . . ?
F10A C32 C33A C34 93.0(3) . . . . ?
F9A C32 C33A C34 -144.8(2) . . . . ?
C31A C32 C33A C34 -23.9(3) . . . . ?
F9B C32 C31B F8B -144(4) . . . . ?
F10B C32 C31B F8B -10(5) . . . . ?
C33B C32 C31B F8B 103(5) . . . . ?
F9B C32 C31B F7B -26(5) . . . . ?
F10B C32 C31B F7B 108(4) . . . . ?
C33B C32 C31B F7B -139(3) . . . . ?
F9B C32 C31B C30 87(4) . . . . ?
F10B C32 C31B C30 -139(3) . . . . ?
C33B C32 C31B C30 -26(4) . . . . ?
C34 C30 C31B F8B -113(4) . . . . ?
C27 C30 C31B F8B 53(5) . . . . ?
C34 C30 C31B C32 20(4) . . . . ?
C27 C30 C31B C32 -174.3(17) . . . . ?
C34 C30 C31B F7B 134(3) . . . . ?
C27 C30 C31B F7B -60(4) . . . . ?
C30 C34 C33B F11B -161(4) . . . . ?
C37 C34 C33B F11B 30(6) . . . . ?
C30 C34 C33B F12B 104(3) . . . . ?
C37 C34 C33B F12B -65(4) . . . . ?
C30 C34 C33B C32 -11(3) . . . . ?
C37 C34 C33B C32 -179.7(14) . . . . ?
F9B C32 C33B F11B 44(6) . . . . ?
C31B C32 C33B F11B 171(5) . . . . ?
F10B C32 C33B F11B -70(6) . . . . ?
F9B C32 C33B C34 -103(3) . . . . ?
C31B C32 C33B C34 23(4) . . . . ?
F10B C32 C33B C34 142(3) . . . . ?
F9B C32 C33B F12B 141(3) . . . . ?
C31B C32 C33B F12B -93(4) . . . . ?
F10B C32 C33B F12B 26(4) . . . . ?
C45 N5 C44 C501 110.2(3) . . . . ?
C45 N5 C44 C43 -125.6(3) . . . . ?
C44 N5 C45 O5 -3.0(4) . . . . ?
C44 N5 C45 C46 174.7(2) . . . . ?
O5 C45 C46 C47 176.5(3) . . . . ?
N5 C45 C46 C47 -1.3(4) . . . . ?
O5 C45 C46 S5 -1.7(4) . . . . ?
N5 C45 C46 S5 -179.5(2) . . . . ?
C49 S5 C46 C47 0.6(2) . . . . ?
C49 S5 C46 C45 179.2(2) . . . . ?
C45 C46 C47 C48 -179.1(3) . . . . ?
S5 C46 C47 C48 -0.7(3) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C46 C47 C48 C51 -177.5(3) . . . . ?
C47 C48 C49 C50 178.8(3) . . . . ?
C51 C48 C49 C50 -3.2(5) . . . . ?
C47 C48 C49 S5 0.0(3) . . . . ?
C51 C48 C49 S5 178.0(2) . . . . ?
C46 S5 C49 C48 -0.3(2) . . . . ?
C46 S5 C49 C50 -179.3(3) . . . . ?
C49 C48 C51 C55 -50.0(4) . . . . ?
C47 C48 C51 C55 127.8(3) . . . . ?
C49 C48 C51 C52 126.1(3) . . . . ?
C47 C48 C51 C52 -56.1(4) . . . . ?
C55 C51 C52 F14 -133.7(3) . . . . ?
C48 C51 C52 F14 49.6(4) . . . . ?
C55 C51 C52 F13 106.7(3) . . . . ?
C48 C51 C52 F13 -70.0(3) . . . . ?
C55 C51 C52 C53 -12.1(3) . . . . ?
C48 C51 C52 C53 171.1(2) . . . . ?
F14 C52 C53 F16 26.0(3) . . . . ?
F13 C52 C53 F16 143.0(2) . . . . ?
C51 C52 C53 F16 -96.9(3) . . . . ?
F14 C52 C53 F15 -94.7(3) . . . . ?
F13 C52 C53 F15 22.4(3) . . . . ?
C51 C52 C53 F15 142.5(2) . . . . ?
F14 C52 C53 C54 143.4(2) . . . . ?
F13 C52 C53 C54 -99.6(3) . . . . ?
C51 C52 C53 C54 20.5(3) . . . . ?
F16 C53 C54 F18 -27.1(3) . . . . ?
F15 C53 C54 F18 93.0(3) . . . . ?
C52 C53 C54 F18 -144.3(2) . . . . ?
F16 C53 C54 F17 -144.6(2) . . . . ?
F15 C53 C54 F17 -24.5(4) . . . . ?
C52 C53 C54 F17 98.3(3) . . . . ?
F16 C53 C54 C55 95.6(3) . . . . ?
F15 C53 C54 C55 -144.3(3) . . . . ?
C52 C53 C54 C55 -21.6(3) . . . . ?
C48 C51 C55 C58 -2.7(5) . . . . ?
C52 C51 C55 C58 -179.1(3) . . . . ?
C48 C51 C55 C54 174.4(3) . . . . ?
C52 C51 C55 C54 -2.0(3) . . . . ?
F18 C54 C55 C51 136.6(3) . . . . ?
F17 C54 C55 C51 -102.8(3) . . . . ?
C53 C54 C55 C51 15.4(3) . . . . ?
F18 C54 C55 C58 -46.0(4) . . . . ?
F17 C54 C55 C58 74.6(3) . . . . ?
C53 C54 C55 C58 -167.2(3) . . . . ?
C60 S6 C57 C58 -0.3(2) . . . . ?
C60 S6 C57 C56 180.0(2) . . . . ?
C56 C57 C58 C59 178.6(3) . . . . ?
S6 C57 C58 C59 -1.1(3) . . . . ?
C56 C57 C58 C55 -2.5(5) . . . . ?
S6 C57 C58 C55 177.8(2) . . . . ?
C51 C55 C58 C57 -45.6(5) . . . . ?
C54 C55 C58 C57 137.5(3) . . . . ?
C51 C55 C58 C59 133.3(3) . . . . ?
C54 C55 C58 C59 -43.6(4) . . . . ?
C57 C58 C59 C60 2.4(4) . . . . ?
C55 C58 C59 C60 -176.6(3) . . . . ?
C58 C59 C60 C61 178.4(3) . . . . ?
C58 C59 C60 S6 -2.6(3) . . . . ?
C57 S6 C60 C59 1.7(2) . . . . ?
C57 S6 C60 C61 -179.1(2) . . . . ?
C62 N6 C61 O6 -7.4(4) . . . . ?
C62 N6 C61 C60 172.8(2) . . . . ?
C59 C60 C61 O6 170.2(3) . . . . ?
S6 C60 C61 O6 -8.8(3) . . . . ?
C59 C60 C61 N6 -10.0(4) . . . . ?
S6 C60 C61 N6 171.0(2) . . . . ?
C61 N6 C62 C601 67.9(3) . . . . ?
C61 N6 C62 C63 -167.0(2) . . . . ?
N5 C44 C501 C502 -120.4(3) . . . . ?
C43 C44 C501 C502 116.9(3) . . . . ?
N5 C44 C501 C506 60.6(3) . . . . ?
C43 C44 C501 C506 -62.1(3) . . . . ?
C506 C501 C502 C503 0.5(4) . . . . ?
C44 C501 C502 C503 -178.6(2) . . . . ?
C501 C502 C503 C504 -0.4(4) . . . . ?
C502 C503 C504 C505 0.2(4) . . . . ?
C503 C504 C505 C506 -0.2(4) . . . . ?
C504 C505 C506 C501 0.3(4) . . . . ?
C502 C501 C506 C505 -0.5(4) . . . . ?
C44 C501 C506 C505 178.6(2) . . . . ?
N6 C62 C601 C602 -147.0(2) . . . . ?
C63 C62 C601 C602 90.2(3) . . . . ?
N6 C62 C601 C606 32.1(3) . . . . ?
C63 C62 C601 C606 -90.7(3) . . . . ?
C606 C601 C602 C603 -1.4(4) . . . . ?
C62 C601 C602 C603 177.7(2) . . . . ?
C601 C602 C603 C604 0.0(4) . . . . ?
C602 C603 C604 C605 1.2(4) . . . . ?
C603 C604 C605 C606 -0.9(4) . . . . ?
C604 C605 C606 C601 -0.5(4) . . . . ?
C602 C601 C606 C605 1.7(4) . . . . ?
C62 C601 C606 C605 -177.4(3) . . . . ?
C66 N7 C65 C64 -103.6(3) . . . . ?
C66 N7 C65 C701 131.1(3) . . . . ?
C65 N7 C66 O7 12.0(4) . . . . ?
C65 N7 C66 C67 -164.2(2) . . . . ?
O7 C66 C67 C68 -154.5(3) . . . . ?
N7 C66 C67 C68 21.9(4) . . . . ?
O7 C66 C67 S7 15.7(3) . . . . ?
N7 C66 C67 S7 -167.90(19) . . . . ?
C70 S7 C67 C68 0.7(2) . . . . ?
C70 S7 C67 C66 -171.0(2) . . . . ?
C66 C67 C68 C69 169.4(2) . . . . ?
S7 C67 C68 C69 -1.6(3) . . . . ?
C67 C68 C69 C70 1.9(3) . . . . ?
C67 C68 C69 C72 -172.8(2) . . . . ?
C68 C69 C70 C71 178.3(3) . . . . ?
C72 C69 C70 C71 -7.1(4) . . . . ?
C68 C69 C70 S7 -1.4(3) . . . . ?
C72 C69 C70 S7 173.2(2) . . . . ?
C67 S7 C70 C69 0.4(2) . . . . ?
C67 S7 C70 C71 -179.3(2) . . . . ?
C70 C69 C72 C76 -51.1(4) . . . . ?
C68 C69 C72 C76 123.1(3) . . . . ?
C70 C69 C72 C73A 134.0(3) . . . . ?
C68 C69 C72 C73A -51.8(4) . . . . ?
C70 C69 C72 C73B 119.0(18) . . . . ?
C68 C69 C72 C73B -66.8(18) . . . . ?
C69 C72 C76 C79 0.4(5) . . . . ?
C73A C72 C76 C79 175.7(3) . . . . ?
C73B C72 C76 C79 -169.7(18) . . . . ?
C69 C72 C76 C75B 164.8(17) . . . . ?
C73B C72 C76 C75B -5(2) . . . . ?
C69 C72 C76 C75A -174.6(3) . . . . ?
C73A C72 C76 C75A 0.7(3) . . . . ?
C81 S8 C78 C79 -0.7(2) . . . . ?
C81 S8 C78 C77 177.2(2) . . . . ?
C77 C78 C79 C80 -177.2(2) . . . . ?
S8 C78 C79 C80 0.4(3) . . . . ?
C77 C78 C79 C76 2.2(4) . . . . ?
S8 C78 C79 C76 179.8(2) . . . . ?
C72 C76 C79 C78 -51.7(4) . . . . ?
C75B C76 C79 C78 145.3(18) . . . . ?
C75A C76 C79 C78 122.8(3) . . . . ?
C72 C76 C79 C80 127.6(3) . . . . ?
C75B C76 C79 C80 -35.3(18) . . . . ?
C75A C76 C79 C80 -57.8(4) . . . . ?
C78 C79 C80 C81 0.3(3) . . . . ?
C76 C79 C80 C81 -179.2(2) . . . . ?
C79 C80 C81 C82B -177(5) . . . . ?
C79 C80 C81 C82A 176.4(3) . . . . ?
C79 C80 C81 S8 -0.8(3) . . . . ?
C78 S8 C81 C82B 179(3) . . . . ?
C78 S8 C81 C80 0.8(2) . . . . ?
C78 S8 C81 C82A -176.7(2) . . . . ?
N7 C65 C701 C706 119.6(3) . . . . ?
C64 C65 C701 C706 -2.6(4) . . . . ?
N7 C65 C701 C702 -55.6(3) . . . . ?
C64 C65 C701 C702 -177.9(2) . . . . ?
C706 C701 C702 C703 -1.3(4) . . . . ?
C65 C701 C702 C703 174.1(2) . . . . ?
C701 C702 C703 C704 0.2(4) . . . . ?
C702 C703 C704 C705 1.0(4) . . . . ?
C703 C704 C705 C706 -1.2(4) . . . . ?
C702 C701 C706 C705 1.1(4) . . . . ?
C65 C701 C706 C705 -174.1(2) . . . . ?
C704 C705 C706 C701 0.1(4) . . . . ?
C83A N8A C82A O8A -3.7(5) . . . . ?
C83A N8A C82A C81 179.0(3) . . . . ?
C80 C81 C82A O8A -178.3(3) . . . . ?
S8 C81 C82A O8A -1.3(4) . . . . ?
C80 C81 C82A N8A -0.9(5) . . . . ?
S8 C81 C82A N8A 176.1(2) . . . . ?
C82A N8A C83A C84A -81.8(4) . . . . ?
C82A N8A C83A C801 152.6(3) . . . . ?
N8A C83A C801 C802 -75.3(2) . . . . ?
C84A C83A C801 C802 161.2(2) . . . . ?
N8A C83A C801 C806 103.0(2) . . . . ?
C84A C83A C801 C806 -20.5(3) . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C83A C801 C802 C803 178.3(2) . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C83A C801 C806 C805 -178.3(2) . . . . ?
C80 C81 C82B O8B 174(3) . . . . ?
S8 C81 C82B O8B -3(7) . . . . ?
C80 C81 C82B N8B 4(8) . . . . ?
S8 C81 C82B N8B -172(4) . . . . ?
C83B N8B C82B C81 163(4) . . . . ?
C83B N8B C82B O8B -7(7) . . . . ?
C82B N8B C83B C84B -133(5) . . . . ?
C82B N8B C83B C811 115(5) . . . . ?
N8B C83B C811 C812 5(5) . . . . ?
C84B C83B C811 C812 -110(4) . . . . ?
N8B C83B C811 C816 179(3) . . . . ?
C84B C83B C811 C816 64(4) . . . . ?
C816 C811 C812 C813 0.0 . . . . ?
C83B C811 C812 C813 173(5) . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 C811 0.0 . . . . ?
C812 C811 C816 C815 0.0 . . . . ?
C83B C811 C816 C815 -174(4) . . . . ?
C76 C72 C73A F20A -105.4(3) . . . . ?
C69 C72 C73A F20A 70.3(3) . . . . ?
C76 C72 C73A F19A 135.0(3) . . . . ?
C69 C72 C73A F19A -49.4(4) . . . . ?
C76 C72 C73A C74 14.0(3) . . . . ?
C69 C72 C73A C74 -170.4(2) . . . . ?
F22A C74 C73A F20A -24.1(4) . . . . ?
F21A C74 C73A F20A -145.2(3) . . . . ?
C75A C74 C73A F20A 98.7(3) . . . . ?
F22A C74 C73A F19A 93.7(3) . . . . ?
F21A C74 C73A F19A -27.5(4) . . . . ?
C75A C74 C73A F19A -143.5(3) . . . . ?
F22A C74 C73A C72 -144.8(2) . . . . ?
F21A C74 C73A C72 94.0(3) . . . . ?
C75A C74 C73A C72 -22.0(3) . . . . ?
C72 C76 C75A F23A -136.6(3) . . . . ?
C79 C76 C75A F23A 47.9(4) . . . . ?
C72 C76 C75A F24A 103.1(3) . . . . ?
C79 C76 C75A F24A -72.4(3) . . . . ?
C72 C76 C75A C74 -14.9(3) . . . . ?
C79 C76 C75A C74 169.6(2) . . . . ?
F22A C74 C75A F23A -91.4(3) . . . . ?
F21A C74 C75A F23A 28.6(3) . . . . ?
C73A C74 C75A F23A 145.3(2) . . . . ?
F22A C74 C75A F24A 26.4(3) . . . . ?
F21A C74 C75A F24A 146.4(2) . . . . ?
C73A C74 C75A F24A -96.9(3) . . . . ?
F22A C74 C75A C76 145.6(2) . . . . ?
F21A C74 C75A C76 -94.4(3) . . . . ?
C73A C74 C75A C76 22.2(3) . . . . ?
C76 C72 C73B F19B 110(4) . . . . ?
C69 C72 C73B F19B -62(4) . . . . ?
C76 C72 C73B F20B -124(3) . . . . ?
C69 C72 C73B F20B 65(3) . . . . ?
C76 C72 C73B C74 -8(3) . . . . ?
C69 C72 C73B C74 -179.6(10) . . . . ?
F21B C74 C73B F19B 17(4) . . . . ?
F22B C74 C73B F19B 135(3) . . . . ?
C75B C74 C73B F19B -108(4) . . . . ?
F21B C74 C73B F20B -101(3) . . . . ?
F22B C74 C73B F20B 17(3) . . . . ?
C75B C74 C73B F20B 134(3) . . . . ?
F21B C74 C73B C72 143.3(19) . . . . ?
F22B C74 C73B C72 -99(2) . . . . ?
C75B C74 C73B C72 18(3) . . . . ?
C72 C76 C75B F24B 147(2) . . . . ?
C79 C76 C75B F24B -47(3) . . . . ?
C72 C76 C75B F23B -94(3) . . . . ?
C79 C76 C75B F23B 72(3) . . . . ?
C72 C76 C75B C74 18(3) . . . . ?
C79 C76 C75B C74 -176.2(12) . . . . ?
F21B C74 C75B F24B 95(3) . . . . ?
F22B C74 C75B F24B -35(4) . . . . ?
C73B C74 C75B F24B -147(3) . . . . ?
F21B C74 C75B F23B -23(3) . . . . ?
F22B C74 C75B F23B -153(2) . . . . ?
C73B C74 C75B F23B 95(3) . . . . ?
F21B C74 C75B C76 -140.3(19) . . . . ?
F22B C74 C75B C76 90(2) . . . . ?
C73B C74 C75B C76 -22(3) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_THF_hexane_6_20K
_database_code_depnum_ccdc_archive 'CCDC 1965755'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          543.4-544.6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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 0.0037 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0007 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0019 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0451 0.0414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.1462(4)
_cell_length_b                   14.4267(5)
_cell_length_c                   37.4462(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6561.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    20(2)
_cell_measurement_reflns_used    146716
_cell_measurement_theta_min      1.289
_cell_measurement_theta_max      16.004

_exptl_crystal_description       'broad sword shaped crystal'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.734
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      20(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            146716
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.1198
_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       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.289
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15047
_reflns_number_gt                13355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0454P)²+10.5266P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15047
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.06161(11) -0.05765(8) 0.33361(3) 0.0267(3) Uani 1 1 d . . . . .
S2 S 1.32820(11) -0.11160(8) 0.20896(3) 0.0253(3) Uani 1 1 d . . . . .
O1 O 1.1177(3) -0.0887(2) 0.41107(9) 0.0260(7) Uani 1 1 d . . . . .
O2 O 1.2950(3) -0.1553(2) 0.13300(9) 0.0271(7) Uani 1 1 d . . . . .
N1 N 1.2469(4) 0.0250(3) 0.41593(11) 0.0253(9) Uani 1 1 d . . . . .
H1 H 1.2815 0.0715 0.4056 0.030 Uiso 1 1 calc R U . . .
N2 N 1.1976(4) -0.0286(3) 0.11715(10) 0.0247(8) Uani 1 1 d . . . . .
H2 H 1.1693 0.0250 0.1236 0.030 Uiso 1 1 calc R U . . .
C1 C 1.1840(5) 0.0351(4) 0.47869(14) 0.0334(12) Uani 1 1 d . . . . .
H1A H 1.1812 0.1030 0.4780 0.050 Uiso 1 1 calc R U . . .
H1B H 1.2015 0.0146 0.5030 0.050 Uiso 1 1 calc R U . . .
H1C H 1.1125 0.0098 0.4715 0.050 Uiso 1 1 calc R U . . .
C2 C 1.2726(4) 0.0007(3) 0.45306(13) 0.0262(10) Uani 1 1 d . . . . .
H2A H 1.2743 -0.0684 0.4547 0.031 Uiso 1 1 calc R U . . .
C3 C 1.1703(5) -0.0233(3) 0.39741(13) 0.0252(10) Uani 1 1 d . . . . .
C4 C 1.1513(4) 0.0046(3) 0.36016(13) 0.0249(10) Uani 1 1 d . . . . .
C5 C 1.1958(5) 0.0772(3) 0.34136(13) 0.0274(10) Uani 1 1 d . . . . .
H5 H 1.2458 0.1206 0.3514 0.033 Uiso 1 1 calc R U . . .
C6 C 1.1595(4) 0.0809(3) 0.30534(13) 0.0257(10) Uani 1 1 d . . . . .
C7 C 1.0858(5) 0.0110(3) 0.29699(13) 0.0265(10) Uani 1 1 d . . . . .
C8 C 1.0284(5) -0.0081(4) 0.26244(13) 0.0295(11) Uani 1 1 d . . . . .
H8A H 1.0283 0.0481 0.2477 0.044 Uiso 1 1 calc R U . . .
H8B H 0.9524 -0.0272 0.2672 0.044 Uiso 1 1 calc R U . . .
H8C H 1.0669 -0.0579 0.2497 0.044 Uiso 1 1 calc R U . . .
C9 C 1.2016(5) 0.1502(3) 0.27983(13) 0.0260(10) Uani 1 1 d . . . . .
C10 C 1.1967(5) 0.2525(3) 0.28875(13) 0.0276(10) Uani 1 1 d . . . . .
C11 C 1.2685(5) 0.3000(3) 0.26031(13) 0.0288(11) Uani 1 1 d . . . . .
C12 C 1.2734(5) 0.2283(3) 0.22980(12) 0.0277(11) Uani 1 1 d . . . . .
C13 C 1.2461(5) 0.1369(3) 0.24757(13) 0.0256(10) Uani 1 1 d . . . . .
C14 C 1.3608(5) -0.0470(3) 0.27796(13) 0.0287(11) Uani 1 1 d . . . . .
H14A H 1.3788 0.0117 0.2898 0.043 Uiso 1 1 calc R U . . .
H14B H 1.4273 -0.0852 0.2762 0.043 Uiso 1 1 calc R U . . .
H14C H 1.3050 -0.0800 0.2919 0.043 Uiso 1 1 calc R U . . .
C15 C 1.3171(5) -0.0279(3) 0.24136(13) 0.0272(11) Uani 1 1 d . . . . .
C16 C 1.2669(5) 0.0505(3) 0.22788(13) 0.0253(10) Uani 1 1 d . . . . .
C17 C 1.2403(5) 0.0426(3) 0.19099(13) 0.0266(10) Uani 1 1 d . . . . .
H17 H 1.2081 0.0911 0.1774 0.032 Uiso 1 1 calc R U . . .
C18 C 1.2661(5) -0.0423(3) 0.17727(13) 0.0261(10) Uani 1 1 d . . . . .
C19 C 1.2556(4) -0.0795(3) 0.14090(13) 0.0250(10) Uani 1 1 d . . . . .
C20 C 1.1818(4) -0.0626(3) 0.08065(12) 0.0249(10) Uani 1 1 d . . . . .
H20 H 1.2555 -0.0710 0.0692 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1175(5) 0.0111(3) 0.05998(14) 0.0288(11) Uani 1 1 d . . . . .
H21A H 1.0471 0.0227 0.0719 0.043 Uiso 1 1 calc R U . . .
H21B H 1.1039 -0.0109 0.0356 0.043 Uiso 1 1 calc R U . . .
H21C H 1.1604 0.0686 0.0591 0.043 Uiso 1 1 calc R U . . .
C101 C 1.3871(5) 0.0358(4) 0.46214(13) 0.0276(10) Uani 1 1 d . . . . .
C102 C 1.4740(5) -0.0262(4) 0.46568(13) 0.0276(10) Uani 1 1 d . . . . .
H102 H 1.4617 -0.0903 0.4615 0.033 Uiso 1 1 calc R U . . .
C103 C 1.5787(5) 0.0039(4) 0.47524(13) 0.0305(11) Uani 1 1 d . . . . .
H103 H 1.6370 -0.0394 0.4779 0.037 Uiso 1 1 calc R U . . .
C104 C 1.5972(5) 0.0982(4) 0.48087(13) 0.0330(11) Uani 1 1 d . . . . .
H104 H 1.6685 0.1195 0.4874 0.040 Uiso 1 1 calc R U . . .
C105 C 1.5110(5) 0.1611(4) 0.47697(14) 0.0323(12) Uani 1 1 d . . . . .
H105 H 1.5238 0.2254 0.4806 0.039 Uiso 1 1 calc R U . . .
C106 C 1.4064(5) 0.1302(4) 0.46775(13) 0.0307(11) Uani 1 1 d . . . . .
H106 H 1.3478 0.1734 0.4653 0.037 Uiso 1 1 calc R U . . .
C201 C 1.1216(4) -0.1552(3) 0.08073(13) 0.0257(10) Uani 1 1 d . . . . .
C202 C 1.1603(5) -0.2277(3) 0.05953(14) 0.0309(11) Uani 1 1 d . . . . .
H202 H 1.2240 -0.2190 0.0452 0.037 Uiso 1 1 calc R U . . .
C203 C 1.1063(5) -0.3126(4) 0.05922(15) 0.0359(13) Uani 1 1 d . . . . .
H203 H 1.1326 -0.3615 0.0445 0.043 Uiso 1 1 calc R U . . .
C204 C 1.0143(5) -0.3261(3) 0.08034(15) 0.0340(12) Uani 1 1 d . . . . .
H204 H 0.9781 -0.3845 0.0805 0.041 Uiso 1 1 calc R U . . .
C205 C 0.9747(5) -0.2538(4) 0.10139(15) 0.0324(11) Uani 1 1 d . . . . .
H205 H 0.9111 -0.2628 0.1158 0.039 Uiso 1 1 calc R U . . .
C206 C 1.0275(5) -0.1690(4) 0.10146(14) 0.0319(12) Uani 1 1 d . . . . .
H206 H 0.9997 -0.1198 0.1157 0.038 Uiso 1 1 calc R U . . .
F1 F 1.0905(3) 0.28450(19) 0.28598(8) 0.0329(7) Uani 1 1 d . . . . .
F2 F 1.2294(3) 0.27361(19) 0.32217(7) 0.0318(7) Uani 1 1 d . . . . .
F3 F 1.2313(3) 0.38271(19) 0.24982(8) 0.0312(7) Uani 1 1 d . . . . .
F4 F 1.3709(3) 0.3117(2) 0.27385(8) 0.0324(7) Uani 1 1 d . . . . .
F5 F 1.1965(3) 0.25160(19) 0.20464(7) 0.0335(7) Uani 1 1 d . . . . .
F6 F 1.3717(3) 0.2285(2) 0.21347(8) 0.0339(7) Uani 1 1 d . . . . .
S3 S 0.96151(11) 0.08632(8) 0.15968(3) 0.0257(3) Uani 1 1 d . . . . .
S4 S 0.70487(11) -0.14790(8) 0.08302(3) 0.0273(3) Uani 1 1 d . . . . .
O3 O 1.1582(3) 0.1686(2) 0.12391(9) 0.0269(7) Uani 1 1 d . . . . .
O4 O 0.6325(3) -0.3207(2) 0.11393(9) 0.0279(8) Uani 1 1 d . . . . .
N3 N 1.0724(4) 0.2984(3) 0.10295(10) 0.0246(9) Uani 1 1 d . . . . .
H3 H 1.0110 0.3308 0.1028 0.030 Uiso 1 1 calc R U . . .
N4 N 0.4734(4) -0.2721(3) 0.13933(11) 0.0261(9) Uani 1 1 d . . . . .
H4 H 0.4288 -0.2251 0.1434 0.031 Uiso 1 1 calc R U . . .
C22 C 1.1715(5) 0.4416(3) 0.08997(14) 0.0298(11) Uani 1 1 d . . . . .
H22A H 1.1038 0.4678 0.0799 0.045 Uiso 1 1 calc R U . . .
H22B H 1.2354 0.4675 0.0775 0.045 Uiso 1 1 calc R U . . .
H22C H 1.1761 0.4570 0.1154 0.045 Uiso 1 1 calc R U . . .
C23 C 1.1705(4) 0.3362(3) 0.08545(13) 0.0244(9) Uani 1 1 d . . . . .
H23 H 1.2373 0.3100 0.0973 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0738(4) 0.2158(3) 0.11920(12) 0.0251(10) Uani 1 1 d . . . . .
C25 C 0.9653(4) 0.1812(3) 0.13149(12) 0.0243(10) Uani 1 1 d . . . . .
C26 C 0.8622(4) 0.2075(3) 0.12189(13) 0.0248(10) Uani 1 1 d . . . . .
H26 H 0.8477 0.2588 0.1067 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7771(5) 0.1504(3) 0.13681(13) 0.0261(10) Uani 1 1 d . . . . .
C28 C 0.8208(5) 0.0812(3) 0.15838(13) 0.0262(10) Uani 1 1 d . . . . .
C29 C 0.7607(5) 0.0083(3) 0.17906(13) 0.0282(11) Uani 1 1 d . . . . .
H29A H 0.6836 0.0266 0.1820 0.042 Uiso 1 1 calc R U . . .
H29B H 0.7948 0.0011 0.2026 0.042 Uiso 1 1 calc R U . . .
H29C H 0.7644 -0.0508 0.1662 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6608(5) 0.1607(3) 0.12892(12) 0.0247(10) Uani 1 1 d . . . . .
C31 C 0.6029(4) 0.2510(3) 0.13601(12) 0.0235(9) Uani 1 1 d . . . . .
C32 C 0.4879(4) 0.2392(3) 0.11981(13) 0.0253(10) Uani 1 1 d . . . . .
C33 C 0.4743(5) 0.1321(3) 0.11671(13) 0.0276(11) Uani 1 1 d . . . . .
C34 C 0.5896(4) 0.0953(3) 0.11717(12) 0.0253(10) Uani 1 1 d . . . . .
C35 C 0.7804(5) 0.0273(3) 0.06534(14) 0.0299(11) Uani 1 1 d . . . . .
H35A H 0.7473 0.0866 0.0584 0.045 Uiso 1 1 calc R U . . .
H35B H 0.8029 -0.0067 0.0439 0.045 Uiso 1 1 calc R U . . .
H35C H 0.8449 0.0388 0.0804 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6981(4) -0.0287(3) 0.08563(13) 0.0249(10) Uani 1 1 d . . . . .
C37 C 0.6125(5) -0.0015(3) 0.10759(13) 0.0255(10) Uani 1 1 d . . . . .
C38 C 0.5527(4) -0.0780(3) 0.12163(13) 0.0242(10) Uani 1 1 d . . . . .
H38 H 0.4907 -0.0716 0.1369 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5936(4) -0.1615(3) 0.11092(12) 0.0247(10) Uani 1 1 d . . . . .
C40 C 0.5664(4) -0.2583(3) 0.12133(12) 0.0252(10) Uani 1 1 d . . . . .
C41 C 0.4439(5) -0.3653(3) 0.15266(13) 0.0269(10) Uani 1 1 d . . . . .
H41 H 0.5126 -0.3950 0.1619 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4002(5) -0.4256(3) 0.12228(14) 0.0335(12) Uani 1 1 d . . . . .
H42A H 0.3340 -0.3969 0.1121 0.050 Uiso 1 1 calc R U . . .
H42B H 0.3818 -0.4872 0.1315 0.050 Uiso 1 1 calc R U . . .
H42C H 0.4566 -0.4313 0.1037 0.050 Uiso 1 1 calc R U . . .
C301 C 1.1722(4) 0.3088(3) 0.04618(12) 0.0237(9) Uani 1 1 d . . . . .
C302 C 1.2624(4) 0.2627(3) 0.03164(13) 0.0267(10) Uani 1 1 d . . . . .
H302 H 1.3233 0.2473 0.0464 0.032 Uiso 1 1 calc R U . . .
C303 C 1.2641(4) 0.2389(3) -0.00428(14) 0.0283(10) Uani 1 1 d . . . . .
H303 H 1.3266 0.2084 -0.0140 0.034 Uiso 1 1 calc R U . . .
C304 C 1.1751(5) 0.2595(3) -0.02597(13) 0.0276(10) Uani 1 1 d . . . . .
H304 H 1.1759 0.2424 -0.0505 0.033 Uiso 1 1 calc R U . . .
C305 C 1.0844(5) 0.3055(4) -0.01173(14) 0.0306(11) Uani 1 1 d . . . . .
H305 H 1.0234 0.3202 -0.0266 0.037 Uiso 1 1 calc R U . . .
C306 C 1.0829(4) 0.3298(3) 0.02417(13) 0.0281(10) Uani 1 1 d . . . . .
H306 H 1.0207 0.3610 0.0338 0.034 Uiso 1 1 calc R U . . .
C401 C 0.3651(5) -0.3545(3) 0.18389(14) 0.0301(11) Uani 1 1 d . . . . .
C402 C 0.4057(5) -0.3513(3) 0.21859(14) 0.0323(12) Uani 1 1 d . . . . .
H402 H 0.4827 -0.3574 0.2224 0.039 Uiso 1 1 calc R U . . .
C403 C 0.3366(6) -0.3395(3) 0.24773(15) 0.0393(14) Uani 1 1 d . . . . .
H403 H 0.3662 -0.3371 0.2712 0.047 Uiso 1 1 calc R U . . .
C404 C 0.2243(6) -0.3311(4) 0.24240(16) 0.0412(15) Uani 1 1 d . . . . .
H404 H 0.1761 -0.3237 0.2622 0.049 Uiso 1 1 calc R U . . .
C405 C 0.1831(6) -0.3336(4) 0.20815(16) 0.0391(13) Uani 1 1 d . . . . .
H405 H 0.1061 -0.3277 0.2044 0.047 Uiso 1 1 calc R U . . .
C406 C 0.2529(5) -0.3449(3) 0.17896(15) 0.0322(12) Uani 1 1 d . . . . .
H406 H 0.2232 -0.3459 0.1555 0.039 Uiso 1 1 calc R U . . .
F7 F 0.5952(3) 0.26739(19) 0.17155(7) 0.0284(6) Uani 1 1 d . . . . .
F8 F 0.6546(3) 0.32591(18) 0.12164(8) 0.0278(6) Uani 1 1 d . . . . .
F9 F 0.4077(3) 0.27968(18) 0.13903(7) 0.0270(6) Uani 1 1 d . . . . .
F10 F 0.4856(3) 0.27611(19) 0.08668(7) 0.0277(6) Uani 1 1 d . . . . .
F11 F 0.4158(2) 0.10079(19) 0.14510(7) 0.0283(6) Uani 1 1 d . . . . .
F12 F 0.4172(2) 0.10855(19) 0.08709(8) 0.0283(6) Uani 1 1 d . . . . .


_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
S1 C7 1.717(5) . ?
S1 C4 1.727(5) . ?
S2 C15 1.717(5) . ?
S2 C18 1.725(5) . ?
O1 C3 1.249(6) . ?
O2 C19 1.231(6) . ?
N1 C3 1.353(6) . ?
N1 C2 1.468(6) . ?
N1 H1 0.8800 . ?
N2 C19 1.351(6) . ?
N2 C20 1.465(6) . ?
N2 H2 0.8800 . ?
C1 C2 1.524(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.519(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.470(7) . ?
C4 C5 1.372(7) . ?
C5 C6 1.420(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(7) . ?
C6 C9 1.474(7) . ?
C7 C8 1.495(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.337(7) . ?
C9 C10 1.515(7) . ?
C10 F2 1.348(6) . ?
C10 F1 1.373(6) . ?
C10 C11 1.537(7) . ?
C11 F3 1.334(6) . ?
C11 F4 1.354(6) . ?
C11 C12 1.542(7) . ?
C12 F6 1.342(6) . ?
C12 F5 1.369(6) . ?
C12 C13 1.515(6) . ?
C13 C16 1.469(6) . ?
C14 C15 1.496(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.381(7) . ?
C16 C17 1.423(7) . ?
C17 C18 1.364(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.469(7) . ?
C20 C201 1.523(7) . ?
C20 C21 1.528(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.390(7) . ?
C101 C106 1.398(7) . ?
C102 C103 1.390(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.396(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.393(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.395(8) . ?
C201 C202 1.396(7) . ?
C202 C203 1.390(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.383(8) . ?
C203 H203 0.9500 . ?
C204 C205 1.393(8) . ?
C204 H204 0.9500 . ?
C205 C206 1.382(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.711(6) . ?
S3 C25 1.730(5) . ?
S4 C39 1.720(5) . ?
S4 C36 1.725(5) . ?
O3 C24 1.244(6) . ?
O4 C40 1.239(6) . ?
N3 C24 1.337(6) . ?
N3 C23 1.465(6) . ?
N3 H3 0.8800 . ?
N4 C40 1.330(7) . ?
N4 C41 1.479(6) . ?
N4 H4 0.8800 . ?
C22 C23 1.529(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.523(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.483(7) . ?
C25 C26 1.357(7) . ?
C26 C27 1.435(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 C30 1.451(8) . ?
C28 C29 1.497(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.354(7) . ?
C30 C31 1.504(6) . ?
C31 F7 1.355(5) . ?
C31 F8 1.361(5) . ?
C31 C32 1.533(7) . ?
C32 F9 1.344(6) . ?
C32 F10 1.351(5) . ?
C32 C33 1.558(7) . ?
C33 F12 1.352(6) . ?
C33 F11 1.356(6) . ?
C33 C34 1.497(8) . ?
C34 C37 1.468(6) . ?
C35 C36 1.493(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.383(7) . ?
C37 C38 1.422(7) . ?
C38 C39 1.364(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.487(6) . ?
C41 C401 1.519(7) . ?
C41 C42 1.527(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C301 C302 1.393(7) . ?
C301 C306 1.395(7) . ?
C302 C303 1.388(7) . ?
C302 H302 0.9500 . ?
C303 C304 1.385(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.392(8) . ?
C304 H304 0.9500 . ?
C305 C306 1.390(7) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C401 C406 1.382(8) . ?
C401 C402 1.391(7) . ?
C402 C403 1.387(8) . ?
C402 H402 0.9500 . ?
C403 C404 1.384(10) . ?
C403 H403 0.9500 . ?
C404 C405 1.378(9) . ?
C404 H404 0.9500 . ?
C405 C406 1.393(8) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C4 93.0(2) . . ?
C15 S2 C18 92.5(2) . . ?
C3 N1 C2 120.6(4) . . ?
C3 N1 H1 119.7 . . ?
C2 N1 H1 119.7 . . ?
C19 N2 C20 120.0(4) . . ?
C19 N2 H2 120.0 . . ?
C20 N2 H2 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 109.1(4) . . ?
N1 C2 C1 111.6(4) . . ?
C101 C2 C1 113.4(4) . . ?
N1 C2 H2A 107.5 . . ?
C101 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
O1 C3 N1 122.1(4) . . ?
O1 C3 C4 121.0(4) . . ?
N1 C3 C4 116.9(4) . . ?
C5 C4 C3 129.3(5) . . ?
C5 C4 S1 110.5(4) . . ?
C3 C4 S1 120.2(4) . . ?
C4 C5 C6 113.2(5) . . ?
C4 C5 H5 123.4 . . ?
C6 C5 H5 123.4 . . ?
C7 C6 C5 112.9(4) . . ?
C7 C6 C9 124.9(4) . . ?
C5 C6 C9 122.2(5) . . ?
C6 C7 C8 129.2(4) . . ?
C6 C7 S1 110.5(4) . . ?
C8 C7 S1 120.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 128.9(4) . . ?
C13 C9 C10 110.8(4) . . ?
C6 C9 C10 120.3(4) . . ?
F2 C10 F1 105.7(4) . . ?
F2 C10 C9 114.4(4) . . ?
F1 C10 C9 110.3(4) . . ?
F2 C10 C11 112.1(4) . . ?
F1 C10 C11 109.3(4) . . ?
C9 C10 C11 105.0(4) . . ?
F3 C11 F4 108.1(4) . . ?
F3 C11 C10 114.2(4) . . ?
F4 C11 C10 108.5(4) . . ?
F3 C11 C12 113.2(4) . . ?
F4 C11 C12 109.0(4) . . ?
C10 C11 C12 103.7(4) . . ?
F6 C12 F5 107.1(4) . . ?
F6 C12 C13 113.4(4) . . ?
F5 C12 C13 111.5(4) . . ?
F6 C12 C11 111.8(4) . . ?
F5 C12 C11 108.6(4) . . ?
C13 C12 C11 104.5(4) . . ?
C9 C13 C16 130.1(4) . . ?
C9 C13 C12 111.1(4) . . ?
C16 C13 C12 118.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 130.0(4) . . ?
C16 C15 S2 110.7(4) . . ?
C14 C15 S2 119.3(4) . . ?
C15 C16 C17 112.9(4) . . ?
C15 C16 C13 125.9(4) . . ?
C17 C16 C13 121.1(4) . . ?
C18 C17 C16 112.7(4) . . ?
C18 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
C17 C18 C19 131.0(4) . . ?
C17 C18 S2 111.2(4) . . ?
C19 C18 S2 117.6(4) . . ?
O2 C19 N2 121.9(4) . . ?
O2 C19 C18 120.9(4) . . ?
N2 C19 C18 117.2(4) . . ?
N2 C20 C201 110.8(4) . . ?
N2 C20 C21 107.9(4) . . ?
C201 C20 C21 111.4(4) . . ?
N2 C20 H20 108.9 . . ?
C201 C20 H20 108.9 . . ?
C21 C20 H20 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 119.1(5) . . ?
C102 C101 C2 120.2(5) . . ?
C106 C101 C2 120.8(5) . . ?
C101 C102 C103 121.2(5) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C102 C103 C104 119.4(5) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C105 C104 C103 119.8(5) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C106 C105 C104 120.3(5) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C101 120.2(5) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C206 C201 C202 119.0(5) . . ?
C206 C201 C20 121.3(4) . . ?
C202 C201 C20 119.7(5) . . ?
C203 C202 C201 120.5(5) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 120.0(5) . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 119.8(5) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C206 C205 C204 120.3(5) . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C201 120.4(5) . . ?
C205 C206 H206 119.8 . . ?
C201 C206 H206 119.8 . . ?
C28 S3 C25 92.5(2) . . ?
C39 S4 C36 92.4(2) . . ?
C24 N3 C23 121.7(4) . . ?
C24 N3 H3 119.2 . . ?
C23 N3 H3 119.2 . . ?
C40 N4 C41 120.8(4) . . ?
C40 N4 H4 119.6 . . ?
C41 N4 H4 119.6 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C301 110.3(4) . . ?
N3 C23 C22 109.1(4) . . ?
C301 C23 C22 111.4(4) . . ?
N3 C23 H23 108.7 . . ?
C301 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
O3 C24 N3 124.3(5) . . ?
O3 C24 C25 120.3(4) . . ?
N3 C24 C25 115.4(5) . . ?
C26 C25 C24 130.1(4) . . ?
C26 C25 S3 111.0(4) . . ?
C24 C25 S3 118.6(4) . . ?
C25 C26 C27 113.7(4) . . ?
C25 C26 H26 123.2 . . ?
C27 C26 H26 123.2 . . ?
C28 C27 C26 111.3(5) . . ?
C28 C27 C30 124.3(5) . . ?
C26 C27 C30 124.3(4) . . ?
C27 C28 C29 128.3(5) . . ?
C27 C28 S3 111.5(4) . . ?
C29 C28 S3 120.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 128.1(4) . . ?
C34 C30 C31 111.2(5) . . ?
C27 C30 C31 120.5(4) . . ?
F7 C31 F8 106.4(4) . . ?
F7 C31 C30 110.9(4) . . ?
F8 C31 C30 113.8(4) . . ?
F7 C31 C32 110.2(4) . . ?
F8 C31 C32 110.6(4) . . ?
C30 C31 C32 105.1(4) . . ?
F9 C32 F10 107.8(4) . . ?
F9 C32 C31 113.6(4) . . ?
F10 C32 C31 109.8(4) . . ?
F9 C32 C33 113.2(4) . . ?
F10 C32 C33 108.7(4) . . ?
C31 C32 C33 103.6(4) . . ?
F12 C33 F11 106.9(4) . . ?
F12 C33 C34 113.6(4) . . ?
F11 C33 C34 111.3(4) . . ?
F12 C33 C32 111.4(4) . . ?
F11 C33 C32 109.1(4) . . ?
C34 C33 C32 104.6(4) . . ?
C30 C34 C37 128.4(5) . . ?
C30 C34 C33 110.7(4) . . ?
C37 C34 C33 120.8(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 130.8(4) . . ?
C37 C36 S4 110.6(4) . . ?
C35 C36 S4 118.6(4) . . ?
C36 C37 C38 112.6(4) . . ?
C36 C37 C34 123.9(4) . . ?
C38 C37 C34 123.4(5) . . ?
C39 C38 C37 113.0(5) . . ?
C39 C38 H38 123.5 . . ?
C37 C38 H38 123.5 . . ?
C38 C39 C40 132.2(5) . . ?
C38 C39 S4 111.3(4) . . ?
C40 C39 S4 116.2(4) . . ?
O4 C40 N4 123.8(4) . . ?
O4 C40 C39 118.7(5) . . ?
N4 C40 C39 117.5(4) . . ?
N4 C41 C401 108.6(4) . . ?
N4 C41 C42 110.5(4) . . ?
C401 C41 C42 114.4(5) . . ?
N4 C41 H41 107.7 . . ?
C401 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C302 C301 C306 119.0(4) . . ?
C302 C301 C23 120.8(4) . . ?
C306 C301 C23 120.2(5) . . ?
C303 C302 C301 120.6(5) . . ?
C303 C302 H302 119.7 . . ?
C301 C302 H302 119.7 . . ?
C304 C303 C302 120.2(5) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C303 C304 C305 119.7(5) . . ?
C303 C304 H304 120.1 . . ?
C305 C304 H304 120.1 . . ?
C306 C305 C304 120.1(5) . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.4(5) . . ?
C305 C306 H306 119.8 . . ?
C301 C306 H306 119.8 . . ?
C406 C401 C402 118.1(5) . . ?
C406 C401 C41 121.9(5) . . ?
C402 C401 C41 119.9(5) . . ?
C403 C402 C401 121.6(6) . . ?
C403 C402 H402 119.2 . . ?
C401 C402 H402 119.2 . . ?
C404 C403 C402 119.6(6) . . ?
C404 C403 H403 120.2 . . ?
C402 C403 H403 120.2 . . ?
C405 C404 C403 119.4(6) . . ?
C405 C404 H404 120.3 . . ?
C403 C404 H404 120.3 . . ?
C404 C405 C406 120.8(6) . . ?
C404 C405 H405 119.6 . . ?
C406 C405 H405 119.6 . . ?
C401 C406 C405 120.5(5) . . ?
C401 C406 H406 119.8 . . ?
C405 C406 H406 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C101 157.0(5) . . . . ?
C3 N1 C2 C1 -76.9(6) . . . . ?
C2 N1 C3 O1 1.3(8) . . . . ?
C2 N1 C3 C4 -178.8(4) . . . . ?
O1 C3 C4 C5 175.8(5) . . . . ?
N1 C3 C4 C5 -4.1(8) . . . . ?
O1 C3 C4 S1 -4.2(7) . . . . ?
N1 C3 C4 S1 175.9(4) . . . . ?
C7 S1 C4 C5 1.5(4) . . . . ?
C7 S1 C4 C3 -178.6(4) . . . . ?
C3 C4 C5 C6 178.5(5) . . . . ?
S1 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C6 C9 -176.6(5) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
C9 C6 C7 C8 -3.4(9) . . . . ?
C5 C6 C7 S1 0.4(6) . . . . ?
C9 C6 C7 S1 177.7(4) . . . . ?
C4 S1 C7 C6 -1.0(4) . . . . ?
C4 S1 C7 C8 180.0(4) . . . . ?
C7 C6 C9 C13 -50.4(9) . . . . ?
C5 C6 C9 C13 126.6(6) . . . . ?
C7 C6 C9 C10 129.0(5) . . . . ?
C5 C6 C9 C10 -53.9(7) . . . . ?
C13 C9 C10 F2 -135.3(5) . . . . ?
C6 C9 C10 F2 45.1(7) . . . . ?
C13 C9 C10 F1 105.6(5) . . . . ?
C6 C9 C10 F1 -73.9(6) . . . . ?
C13 C9 C10 C11 -12.1(6) . . . . ?
C6 C9 C10 C11 168.4(5) . . . . ?
F2 C10 C11 F3 -91.2(5) . . . . ?
F1 C10 C11 F3 25.7(6) . . . . ?
C9 C10 C11 F3 144.1(4) . . . . ?
F2 C10 C11 F4 29.4(5) . . . . ?
F1 C10 C11 F4 146.3(4) . . . . ?
C9 C10 C11 F4 -95.3(4) . . . . ?
F2 C10 C11 C12 145.1(4) . . . . ?
F1 C10 C11 C12 -98.0(5) . . . . ?
C9 C10 C11 C12 20.4(5) . . . . ?
F3 C11 C12 F6 91.2(5) . . . . ?
F4 C11 C12 F6 -29.0(5) . . . . ?
C10 C11 C12 F6 -144.4(4) . . . . ?
F3 C11 C12 F5 -26.6(6) . . . . ?
F4 C11 C12 F5 -146.9(4) . . . . ?
C10 C11 C12 F5 97.7(5) . . . . ?
F3 C11 C12 C13 -145.7(5) . . . . ?
F4 C11 C12 C13 94.0(5) . . . . ?
C10 C11 C12 C13 -21.4(5) . . . . ?
C6 C9 C13 C16 -0.3(10) . . . . ?
C10 C9 C13 C16 -179.7(5) . . . . ?
C6 C9 C13 C12 177.4(5) . . . . ?
C10 C9 C13 C12 -2.0(6) . . . . ?
F6 C12 C13 C9 137.2(5) . . . . ?
F5 C12 C13 C9 -101.9(5) . . . . ?
C11 C12 C13 C9 15.2(6) . . . . ?
F6 C12 C13 C16 -44.8(6) . . . . ?
F5 C12 C13 C16 76.1(6) . . . . ?
C11 C12 C13 C16 -166.8(5) . . . . ?
C18 S2 C15 C16 0.0(4) . . . . ?
C18 S2 C15 C14 -179.3(5) . . . . ?
C14 C15 C16 C17 177.9(5) . . . . ?
S2 C15 C16 C17 -1.4(6) . . . . ?
C14 C15 C16 C13 0.9(10) . . . . ?
S2 C15 C16 C13 -178.4(4) . . . . ?
C9 C13 C16 C15 -48.2(9) . . . . ?
C12 C13 C16 C15 134.3(6) . . . . ?
C9 C13 C16 C17 135.1(6) . . . . ?
C12 C13 C16 C17 -42.4(8) . . . . ?
C15 C16 C17 C18 2.5(7) . . . . ?
C13 C16 C17 C18 179.6(5) . . . . ?
C16 C17 C18 C19 -178.3(5) . . . . ?
C16 C17 C18 S2 -2.4(6) . . . . ?
C15 S2 C18 C17 1.4(4) . . . . ?
C15 S2 C18 C19 177.9(4) . . . . ?
C20 N2 C19 O2 -1.1(8) . . . . ?
C20 N2 C19 C18 -178.6(4) . . . . ?
C17 C18 C19 O2 171.9(6) . . . . ?
S2 C18 C19 O2 -3.7(7) . . . . ?
C17 C18 C19 N2 -10.5(9) . . . . ?
S2 C18 C19 N2 173.8(4) . . . . ?
C19 N2 C20 C201 60.0(6) . . . . ?
C19 N2 C20 C21 -177.8(5) . . . . ?
N1 C2 C101 C102 -107.2(5) . . . . ?
C1 C2 C101 C102 127.7(5) . . . . ?
N1 C2 C101 C106 74.1(6) . . . . ?
C1 C2 C101 C106 -51.0(6) . . . . ?
C106 C101 C102 C103 1.1(7) . . . . ?
C2 C101 C102 C103 -177.6(5) . . . . ?
C101 C102 C103 C104 -1.0(8) . . . . ?
C102 C103 C104 C105 0.2(8) . . . . ?
C103 C104 C105 C106 0.5(8) . . . . ?
C104 C105 C106 C101 -0.3(8) . . . . ?
C102 C101 C106 C105 -0.4(8) . . . . ?
C2 C101 C106 C105 178.3(5) . . . . ?
N2 C20 C201 C206 46.7(6) . . . . ?
C21 C20 C201 C206 -73.4(6) . . . . ?
N2 C20 C201 C202 -133.8(5) . . . . ?
C21 C20 C201 C202 106.1(5) . . . . ?
C206 C201 C202 C203 -0.3(8) . . . . ?
C20 C201 C202 C203 -179.9(5) . . . . ?
C201 C202 C203 C204 -0.8(9) . . . . ?
C202 C203 C204 C205 1.2(9) . . . . ?
C203 C204 C205 C206 -0.5(9) . . . . ?
C204 C205 C206 C201 -0.6(8) . . . . ?
C202 C201 C206 C205 1.0(8) . . . . ?
C20 C201 C206 C205 -179.4(5) . . . . ?
C24 N3 C23 C301 91.9(5) . . . . ?
C24 N3 C23 C22 -145.4(4) . . . . ?
C23 N3 C24 O3 7.0(7) . . . . ?
C23 N3 C24 C25 -172.3(4) . . . . ?
O3 C24 C25 C26 -161.5(5) . . . . ?
N3 C24 C25 C26 17.8(7) . . . . ?
O3 C24 C25 S3 12.2(6) . . . . ?
N3 C24 C25 S3 -168.4(3) . . . . ?
C28 S3 C25 C26 0.4(4) . . . . ?
C28 S3 C25 C24 -174.5(4) . . . . ?
C24 C25 C26 C27 173.4(5) . . . . ?
S3 C25 C26 C27 -0.7(5) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C25 C26 C27 C30 -176.2(4) . . . . ?
C26 C27 C28 C29 179.3(5) . . . . ?
C30 C27 C28 C29 -3.6(8) . . . . ?
C26 C27 C28 S3 -0.5(5) . . . . ?
C30 C27 C28 S3 176.5(4) . . . . ?
C25 S3 C28 C27 0.1(4) . . . . ?
C25 S3 C28 C29 -179.8(4) . . . . ?
C28 C27 C30 C34 -50.2(8) . . . . ?
C26 C27 C30 C34 126.5(6) . . . . ?
C28 C27 C30 C31 125.4(5) . . . . ?
C26 C27 C30 C31 -57.9(7) . . . . ?
C34 C30 C31 F7 107.9(5) . . . . ?
C27 C30 C31 F7 -68.4(6) . . . . ?
C34 C30 C31 F8 -132.3(4) . . . . ?
C27 C30 C31 F8 51.5(6) . . . . ?
C34 C30 C31 C32 -11.2(5) . . . . ?
C27 C30 C31 C32 172.6(4) . . . . ?
F7 C31 C32 F9 23.3(5) . . . . ?
F8 C31 C32 F9 -94.0(5) . . . . ?
C30 C31 C32 F9 142.9(4) . . . . ?
F7 C31 C32 F10 144.1(4) . . . . ?
F8 C31 C32 F10 26.8(5) . . . . ?
C30 C31 C32 F10 -96.4(4) . . . . ?
F7 C31 C32 C33 -100.0(4) . . . . ?
F8 C31 C32 C33 142.7(4) . . . . ?
C30 C31 C32 C33 19.6(5) . . . . ?
F9 C32 C33 F12 92.2(5) . . . . ?
F10 C32 C33 F12 -27.6(6) . . . . ?
C31 C32 C33 F12 -144.3(4) . . . . ?
F9 C32 C33 F11 -25.6(6) . . . . ?
F10 C32 C33 F11 -145.3(4) . . . . ?
C31 C32 C33 F11 98.0(5) . . . . ?
F9 C32 C33 C34 -144.7(4) . . . . ?
F10 C32 C33 C34 95.6(4) . . . . ?
C31 C32 C33 C34 -21.2(5) . . . . ?
C27 C30 C34 C37 -3.5(8) . . . . ?
C31 C30 C34 C37 -179.5(4) . . . . ?
C27 C30 C34 C33 173.0(5) . . . . ?
C31 C30 C34 C33 -2.9(5) . . . . ?
F12 C33 C34 C30 137.2(4) . . . . ?
F11 C33 C34 C30 -102.2(5) . . . . ?
C32 C33 C34 C30 15.5(5) . . . . ?
F12 C33 C34 C37 -46.0(6) . . . . ?
F11 C33 C34 C37 74.7(5) . . . . ?
C32 C33 C34 C37 -167.7(4) . . . . ?
C39 S4 C36 C37 0.3(4) . . . . ?
C39 S4 C36 C35 -180.0(4) . . . . ?
C35 C36 C37 C38 179.6(5) . . . . ?
S4 C36 C37 C38 -0.8(6) . . . . ?
C35 C36 C37 C34 -3.9(9) . . . . ?
S4 C36 C37 C34 175.8(4) . . . . ?
C30 C34 C37 C36 -47.9(8) . . . . ?
C33 C34 C37 C36 135.8(5) . . . . ?
C30 C34 C37 C38 128.3(6) . . . . ?
C33 C34 C37 C38 -48.0(7) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C34 C37 C38 C39 -175.6(5) . . . . ?
C37 C38 C39 C40 172.9(5) . . . . ?
C37 C38 C39 S4 -0.7(6) . . . . ?
C36 S4 C39 C38 0.3(4) . . . . ?
C36 S4 C39 C40 -174.5(4) . . . . ?
C41 N4 C40 O4 1.4(7) . . . . ?
C41 N4 C40 C39 -176.1(4) . . . . ?
C38 C39 C40 O4 -163.2(5) . . . . ?
S4 C39 C40 O4 10.2(6) . . . . ?
C38 C39 C40 N4 14.4(8) . . . . ?
S4 C39 C40 N4 -172.2(4) . . . . ?
C40 N4 C41 C401 156.5(4) . . . . ?
C40 N4 C41 C42 -77.3(6) . . . . ?
N3 C23 C301 C302 -124.7(5) . . . . ?
C22 C23 C301 C302 114.0(5) . . . . ?
N3 C23 C301 C306 55.4(6) . . . . ?
C22 C23 C301 C306 -66.0(6) . . . . ?
C306 C301 C302 C303 0.8(7) . . . . ?
C23 C301 C302 C303 -179.2(4) . . . . ?
C301 C302 C303 C304 -1.1(8) . . . . ?
C302 C303 C304 C305 1.0(8) . . . . ?
C303 C304 C305 C306 -0.6(8) . . . . ?
C304 C305 C306 C301 0.2(8) . . . . ?
C302 C301 C306 C305 -0.4(7) . . . . ?
C23 C301 C306 C305 179.6(5) . . . . ?
N4 C41 C401 C406 85.3(6) . . . . ?
C42 C41 C401 C406 -38.7(6) . . . . ?
N4 C41 C401 C402 -92.8(5) . . . . ?
C42 C41 C401 C402 143.2(5) . . . . ?
C406 C401 C402 C403 0.4(7) . . . . ?
C41 C401 C402 C403 178.6(4) . . . . ?
C401 C402 C403 C404 0.4(8) . . . . ?
C402 C403 C404 C405 -0.7(8) . . . . ?
C403 C404 C405 C406 0.3(8) . . . . ?
C402 C401 C406 C405 -0.9(7) . . . . ?
C41 C401 C406 C405 -179.0(4) . . . . ?
C404 C405 C406 C401 0.6(8) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 'vapor diffusion method'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_6_173K
_database_code_depnum_ccdc_archive 'CCDC 1938355'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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'
N N 0.0007 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0451 0.0414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0019 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0037 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3769(5)
_cell_length_b                   14.6220(6)
_cell_length_c                   19.3798(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.751(7)
_cell_angle_gamma                90
_cell_volume                     3358.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    51144
_cell_measurement_theta_min      1.306
_cell_measurement_theta_max      15.617

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4146
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            51144
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         15.617
_diffrn_reflns_theta_full        14.404
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15288
_reflns_number_gt                13837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.987

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0725P)²+0.7092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5766 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15288
_refine_ls_number_parameters     844
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80746(10) 1.20470(7) 0.41921(6) 0.0588(3) Uani 1 1 d . . . . .
S2 S 0.63741(11) 1.24977(10) 0.66300(7) 0.0709(4) Uani 1 1 d . . . . .
O1 O 0.7120(2) 1.15908(18) 0.26660(15) 0.0492(6) Uani 1 1 d . . . . .
O2 O 0.7477(3) 1.21492(19) 0.81754(15) 0.0537(7) Uani 1 1 d . . . . .
N1 N 0.5873(3) 1.2751(2) 0.23451(16) 0.0408(6) Uani 1 1 d . . . . .
H1 H 0.5568 1.3239 0.2478 0.049 Uiso 1 1 calc R U . . .
N2 N 0.8700(3) 1.3333(2) 0.83902(17) 0.0472(7) Uani 1 1 d . . . . .
H2 H 0.8978 1.3796 0.8206 0.057 Uiso 1 1 calc R U . . .
C1 C 0.4713(5) 1.3144(3) 0.1149(2) 0.0611(11) Uani 1 1 d . . . . .
H1A H 0.4041 1.3229 0.1313 0.092 Uiso 1 1 calc R U . . .
H1B H 0.4483 1.2955 0.0642 0.092 Uiso 1 1 calc R U . . .
H1C H 0.5132 1.3721 0.1198 0.092 Uiso 1 1 calc R U . . .
C2 C 0.5461(3) 1.2411(2) 0.16034(19) 0.0450(7) Uani 1 1 d . . . . .
H2A H 0.6128 1.2325 0.1417 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6716(3) 1.2311(2) 0.28182(19) 0.0398(7) Uani 1 1 d . . . . .
C4 C 0.7155(3) 1.2705(2) 0.3549(2) 0.0431(7) Uani 1 1 d . . . . .
C5 C 0.6981(3) 1.3533(2) 0.38152(19) 0.0426(7) Uani 1 1 d . . . . .
H5 H 0.6519 1.3997 0.3535 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7567(4) 1.3630(2) 0.4559(2) 0.0477(8) Uani 1 1 d . . . . .
C7 C 0.8210(4) 1.2875(3) 0.4841(2) 0.0559(10) Uani 1 1 d . . . . .
C8 C 0.8973(5) 1.2700(4) 0.5581(3) 0.0801(17) Uani 1 1 d . . . . .
H8A H 0.9217 1.3284 0.5824 0.120 Uiso 1 1 calc R U . . .
H8B H 0.9635 1.2355 0.5547 0.120 Uiso 1 1 calc R U . . .
H8C H 0.8569 1.2345 0.5857 0.120 Uiso 1 1 calc R U . . .
C9 C 0.7476(4) 1.4469(3) 0.4955(2) 0.0503(9) Uani 1 1 d . . . . .
C10 C 0.7507(6) 1.5376(3) 0.4605(2) 0.0751(16) Uani 1 1 d . . . . .
C11 C 0.7632(5) 1.6083(3) 0.5204(2) 0.0682(14) Uani 1 1 d . . . . .
C12 C 0.7300(5) 1.5570(3) 0.5801(2) 0.0694(14) Uani 1 1 d . . . . .
C13 C 0.7313(4) 1.4576(3) 0.5611(2) 0.0513(9) Uani 1 1 d . . . . .
C14 C 0.5483(5) 1.3024(5) 0.5191(3) 0.094(2) Uani 1 1 d . . . . .
H14A H 0.5364 1.3588 0.4907 0.141 Uiso 1 1 calc R U . . .
H14B H 0.4766 1.2825 0.5262 0.141 Uiso 1 1 calc R U . . .
H14C H 0.5768 1.2546 0.4935 0.141 Uiso 1 1 calc R U . . .
C15 C 0.6332(4) 1.3195(4) 0.5915(3) 0.0666(12) Uani 1 1 d . . . . .
C16 C 0.7121(3) 1.3876(3) 0.6105(2) 0.0506(8) Uani 1 1 d . . . . .
C17 C 0.7766(3) 1.3830(2) 0.6846(2) 0.0448(7) Uani 1 1 d . . . . .
H17 H 0.8340 1.4255 0.7071 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7462(3) 1.3110(3) 0.7192(2) 0.0468(8) Uani 1 1 d . . . . .
C19 C 0.7887(3) 1.2822(2) 0.7958(2) 0.0433(7) Uani 1 1 d . . . . .
C20 C 0.9143(4) 1.3139(3) 0.9167(2) 0.0527(9) Uani 1 1 d . . . . .
H20 H 0.8619 1.2700 0.9301 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9154(4) 1.4016(4) 0.9583(3) 0.0696(13) Uani 1 1 d . . . . .
H21A H 0.9654 1.4461 0.9453 0.104 Uiso 1 1 calc R U . . .
H21B H 0.9427 1.3889 1.0101 0.104 Uiso 1 1 calc R U . . .
H21C H 0.8388 1.4266 0.9466 0.104 Uiso 1 1 calc R U . . .
C101 C 0.4874(3) 1.1494(3) 0.1569(2) 0.0473(8) Uani 1 1 d . . . . .
C102 C 0.4945(4) 1.0867(3) 0.1049(3) 0.0606(11) Uani 1 1 d . . . . .
H102 H 0.5352 1.1025 0.0719 0.073 Uiso 1 1 calc R U . . .
C103 C 0.4437(5) 1.0013(4) 0.0997(3) 0.0777(15) Uani 1 1 d . . . . .
H103 H 0.4495 0.9595 0.0635 0.093 Uiso 1 1 calc R U . . .
C104 C 0.3853(4) 0.9779(4) 0.1471(4) 0.0806(16) Uani 1 1 d . . . . .
H104 H 0.3532 0.9186 0.1453 0.097 Uiso 1 1 calc R U . . .
C105 C 0.3732(5) 1.0405(4) 0.1975(4) 0.0826(16) Uani 1 1 d . . . . .
H105 H 0.3290 1.0253 0.2286 0.099 Uiso 1 1 calc R U . . .
C106 C 0.4251(4) 1.1257(4) 0.2034(3) 0.0670(12) Uani 1 1 d . . . . .
H106 H 0.4178 1.1676 0.2392 0.080 Uiso 1 1 calc R U . . .
C201 C 1.0297(4) 1.2702(3) 0.93430(19) 0.0477(8) Uani 1 1 d . . . . .
C202 C 1.0480(5) 1.1836(3) 0.9659(2) 0.0696(14) Uani 1 1 d . . . . .
H202 H 0.9874 1.1507 0.9751 0.083 Uiso 1 1 calc R U . . .
C203 C 1.1562(6) 1.1457(4) 0.9839(3) 0.0842(18) Uani 1 1 d . . . . .
H203 H 1.1686 1.0868 1.0056 0.101 Uiso 1 1 calc R U . . .
C204 C 1.2447(6) 1.1917(5) 0.9709(3) 0.0826(17) Uani 1 1 d . . . . .
H204 H 1.3177 1.1648 0.9833 0.099 Uiso 1 1 calc R U . . .
C205 C 1.2275(5) 1.2766(4) 0.9399(3) 0.0740(14) Uani 1 1 d . . . . .
H205 H 1.2886 1.3090 0.9308 0.089 Uiso 1 1 calc R U . . .
C206 C 1.1199(4) 1.3154(3) 0.9218(2) 0.0590(10) Uani 1 1 d . . . . .
H206 H 1.1086 1.3744 0.9003 0.071 Uiso 1 1 calc R U . . .
F1 F 0.8343(6) 1.5453(2) 0.4307(3) 0.140(2) Uani 1 1 d . . . . .
F2 F 0.6544(5) 1.5548(2) 0.40781(19) 0.140(2) Uani 1 1 d . . . . .
F3 F 0.8704(4) 1.6328(3) 0.5463(2) 0.1064(13) Uani 1 1 d . . . . .
F4 F 0.7035(4) 1.6837(2) 0.49941(17) 0.1068(14) Uani 1 1 d . . . . .
F5 F 0.7942(5) 1.5784(2) 0.64527(16) 0.1130(16) Uani 1 1 d . . . . .
F6 F 0.6243(5) 1.5846(3) 0.5806(3) 0.1212(16) Uani 1 1 d . . . . .
S3 S 0.61773(8) 0.89250(6) 0.67471(5) 0.0469(2) Uani 1 1 d . . . . .
S4 S 0.92218(9) 0.64742(8) 0.83432(6) 0.0560(3) Uani 1 1 d . . . . .
O3 O 0.4598(2) 0.96737(17) 0.75437(15) 0.0462(6) Uani 1 1 d . . . . .
N3 N 0.5666(3) 1.09174(19) 0.79975(17) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.6239 1.1257 0.7971 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4193(4) 1.1993(3) 0.8079(3) 0.0585(10) Uani 1 1 d . . . . .
H22A H 0.4635 1.2519 0.8002 0.088 Uiso 1 1 calc R U . . .
H22B H 0.3716 1.2179 0.8380 0.088 Uiso 1 1 calc R U . . .
H22C H 0.3716 1.1772 0.7614 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4980(3) 1.1239(2) 0.8452(2) 0.0433(7) Uani 1 1 d . . . . .
H23 H 0.4512 1.0716 0.8533 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5470(3) 1.0140(2) 0.76222(18) 0.0369(6) Uani 1 1 d . . . . .
C25 C 0.6399(3) 0.9822(2) 0.73503(18) 0.0390(7) Uani 1 1 d . . . . .
C26 C 0.7508(3) 1.0063(2) 0.75708(19) 0.0402(7) Uani 1 1 d . . . . .
H26 H 0.7792 1.0557 0.7889 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8201(3) 0.9497(2) 0.72746(18) 0.0398(7) Uani 1 1 d . . . . .
C28 C 0.7590(3) 0.8856(2) 0.68037(18) 0.0442(7) Uani 1 1 d . . . . .
C29 C 0.7991(4) 0.8152(3) 0.6374(2) 0.0569(10) Uani 1 1 d . . . . .
H29A H 0.8762 0.8299 0.6370 0.085 Uiso 1 1 calc R U . . .
H29B H 0.7493 0.8147 0.5879 0.085 Uiso 1 1 calc R U . . .
H29C H 0.7982 0.7548 0.6592 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9430(3) 0.9565(2) 0.74913(19) 0.0414(7) Uani 1 1 d . . . . .
C31 C 1.0019(4) 1.0451(3) 0.7468(3) 0.0579(10) Uani 1 1 d . . . . .
C32 C 1.1276(4) 1.0228(3) 0.7690(3) 0.0554(10) Uani 1 1 d . . . . .
C34 C 1.0184(3) 0.8893(3) 0.7768(2) 0.0455(8) Uani 1 1 d . . . . .
C35 C 0.8553(4) 0.8214(4) 0.8657(2) 0.0630(11) Uani 1 1 d . . . . .
H35A H 0.8896 0.8820 0.8775 0.095 Uiso 1 1 calc R U . . .
H35B H 0.8512 0.7911 0.9099 0.095 Uiso 1 1 calc R U . . .
H35C H 0.7791 0.8280 0.8326 0.095 Uiso 1 1 calc R U . . .
C36 C 0.9256(3) 0.7652(3) 0.8305(2) 0.0487(8) Uani 1 1 d . . . . .
C37 C 0.9969(3) 0.7933(3) 0.7911(2) 0.0445(8) Uani 1 1 d . . . . .
C38 C 1.0486(3) 0.7185(2) 0.7657(2) 0.0453(8) Uani 1 1 d . . . . .
H38 H 1.1008 0.7257 0.7385 0.054 Uiso 1 1 calc R U . . .
C39 C 1.0155(3) 0.6359(3) 0.7846(2) 0.0490(8) Uani 1 1 d . . . . .
C301 C 0.5807(3) 1.1500(3) 0.9176(2) 0.0453(7) Uani 1 1 d . . . . .
C302 C 0.6566(4) 1.0848(4) 0.9556(3) 0.0629(11) Uani 1 1 d . . . . .
H302 H 0.6520 1.0237 0.9383 0.075 Uiso 1 1 calc R U . . .
C303 C 0.7394(5) 1.1083(5) 1.0188(3) 0.0811(16) Uani 1 1 d . . . . .
H303 H 0.7902 1.0632 1.0447 0.097 Uiso 1 1 calc R U . . .
C304 C 0.7475(5) 1.1972(5) 1.0439(3) 0.0793(15) Uani 1 1 d . . . . .
H304 H 0.8051 1.2137 1.0863 0.095 Uiso 1 1 calc R U . . .
C305 C 0.6733(4) 1.2604(4) 1.0079(3) 0.0682(12) Uani 1 1 d . . . . .
H305 H 0.6777 1.3210 1.0262 0.082 Uiso 1 1 calc R U . . .
C306 C 0.5900(4) 1.2385(3) 0.9444(2) 0.0522(9) Uani 1 1 d . . . . .
H306 H 0.5395 1.2845 0.9193 0.063 Uiso 1 1 calc R U . . .
O4A O 1.0001(3) 0.4726(3) 0.7811(2) 0.0513(9) Uiso 0.790(5) 1 d . . P A 1
N4A N 1.1202(4) 0.5338(3) 0.7246(3) 0.0477(10) Uiso 0.790(5) 1 d . . P A 1
H4A H 1.1480 0.5845 0.7120 0.057 Uiso 0.790(5) 1 calc R U P A 1
C40A C 1.0476(4) 0.5398(3) 0.7630(3) 0.0411(11) Uiso 0.790(5) 1 d . . P A 1
C41A C 1.1555(5) 0.4465(5) 0.7025(4) 0.0611(14) Uiso 0.790(5) 1 d . . P A 1
H41A H 1.0904 0.4031 0.6918 0.073 Uiso 0.790(5) 1 calc R U P A 1
C42A C 1.2508(11) 0.4084(9) 0.7644(7) 0.117(3) Uiso 0.790(5) 1 d . . P A 1
H42A H 1.2377 0.4249 0.8104 0.175 Uiso 0.790(5) 1 calc R U P A 1
H42B H 1.3229 0.4342 0.7624 0.175 Uiso 0.790(5) 1 calc R U P A 1
H42C H 1.2529 0.3417 0.7604 0.175 Uiso 0.790(5) 1 calc R U P A 1
C401 C 1.1910(6) 0.4605(4) 0.6346(3) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
C402 C 1.1077(5) 0.4682(4) 0.5691(4) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
H402 H 1.0304 0.4638 0.5675 0.126 Uiso 0.790(5) 1 calc R U P A 1
C403 C 1.1373(5) 0.4822(4) 0.5060(3) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
H403 H 1.0804 0.4875 0.4613 0.126 Uiso 0.790(5) 1 calc R U P A 1
C404 C 1.2504(6) 0.4887(4) 0.5084(3) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
H404 H 1.2707 0.4983 0.4652 0.126 Uiso 0.790(5) 1 calc R U P A 1
C405 C 1.3338(5) 0.4810(4) 0.5738(4) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
H405 H 1.4110 0.4854 0.5754 0.126 Uiso 0.790(5) 1 calc R U P A 1
C406 C 1.3041(5) 0.4670(4) 0.6369(3) 0.1046(12) Uani 0.790(5) 1 d G . P A 1
H406 H 1.3611 0.4617 0.6817 0.126 Uiso 0.790(5) 1 calc R U P A 1
O4B O 0.9886(8) 0.4858(7) 0.8068(6) 0.029(2) Uiso 0.210(5) 1 d . . P A 2
N4B N 1.1230(9) 0.5332(8) 0.7552(7) 0.024(2) Uiso 0.210(5) 1 d . . P A 2
H4B H 1.1537 0.5822 0.7424 0.029 Uiso 0.210(5) 1 calc R U P A 2
C40B C 1.0370(10) 0.5477(8) 0.7858(8) 0.019(2) Uiso 0.210(5) 1 d . . P A 2
C41B C 1.1683(15) 0.4458(13) 0.7420(10) 0.044(4) Uiso 0.210(5) 1 d . . P A 2
H41B H 1.1276 0.4027 0.7659 0.052 Uiso 0.210(5) 1 calc R U P A 2
C42B C 1.2877(17) 0.4384(14) 0.7903(11) 0.047(4) Uiso 0.210(5) 1 d . . P A 2
H42D H 1.3326 0.4893 0.7804 0.070 Uiso 0.210(5) 1 calc R U P A 2
H42E H 1.3206 0.3803 0.7810 0.070 Uiso 0.210(5) 1 calc R U P A 2
H42F H 1.2876 0.4406 0.8408 0.070 Uiso 0.210(5) 1 calc R U P A 2
C411 C 1.135(2) 0.4144(14) 0.6716(11) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
C412 C 1.089(2) 0.4674(11) 0.6106(13) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
H412 H 1.0704 0.5295 0.6155 0.126 Uiso 0.210(5) 1 calc R U P A 2
C413 C 1.072(2) 0.4295(14) 0.5425(11) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
H413 H 1.0403 0.4657 0.5008 0.126 Uiso 0.210(5) 1 calc R U P A 2
C414 C 1.099(2) 0.3386(14) 0.5353(10) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
H414 H 1.0873 0.3127 0.4888 0.126 Uiso 0.210(5) 1 calc R U P A 2
C415 C 1.145(2) 0.2856(11) 0.5963(13) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
H415 H 1.1643 0.2235 0.5914 0.126 Uiso 0.210(5) 1 calc R U P A 2
C416 C 1.163(2) 0.3235(14) 0.6645(11) 0.1046(12) Uani 0.210(5) 1 d G . P A 2
H416 H 1.1944 0.2873 0.7062 0.126 Uiso 0.210(5) 1 calc R U P A 2
C33A C 1.1375(12) 0.9255(9) 0.8043(7) 0.048(2) Uani 0.603(10) 1 d . . P B 3
F7A F 0.9653(10) 1.0908(7) 0.6895(6) 0.073(2) Uani 0.603(10) 1 d . . P B 3
F8A F 0.9894(9) 1.1023(7) 0.8042(4) 0.071(2) Uani 0.603(10) 1 d . . P B 3
F9A F 1.1567(6) 1.0125(5) 0.7066(3) 0.0777(19) Uani 0.603(10) 1 d . . P B 3
F10A F 1.1999(5) 1.0833(4) 0.8096(4) 0.0737(19) Uani 0.603(10) 1 d . . P B 3
F11A F 1.2153(5) 0.8743(4) 0.7864(5) 0.070(2) Uani 0.603(10) 1 d . . P B 3
F12A F 1.1745(4) 0.9361(4) 0.8774(3) 0.0620(15) Uani 0.603(10) 1 d . . P B 3
C33B C 1.134(2) 0.9241(17) 0.7740(13) 0.063(5) Uani 0.397(10) 1 d . . P B 4
F7B F 0.9765(15) 1.0657(11) 0.6653(9) 0.076(4) Uani 0.397(10) 1 d . . P B 4
F8B F 0.9623(14) 1.1173(10) 0.7667(12) 0.103(6) Uani 0.397(10) 1 d . . P B 4
F9B F 1.1847(8) 1.0628(8) 0.7293(8) 0.090(4) Uani 0.397(10) 1 d . . P B 4
F10B F 1.1567(12) 1.0621(10) 0.8333(7) 0.109(5) Uani 0.397(10) 1 d . . P B 4
F11B F 1.1658(7) 0.8907(5) 0.7182(6) 0.078(3) Uani 0.397(10) 1 d . . P B 4
F12B F 1.2094(8) 0.8935(10) 0.8340(9) 0.105(6) Uani 0.397(10) 1 d . . P B 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.719(4) . ?
S1 C7 1.719(4) . ?
S2 C15 1.709(5) . ?
S2 C18 1.720(4) . ?
O1 C3 1.237(4) . ?
O2 C19 1.235(4) . ?
N1 C3 1.339(5) . ?
N1 C2 1.467(4) . ?
N1 H1 0.8800 . ?
N2 C19 1.337(5) . ?
N2 C20 1.473(5) . ?
N2 H2 0.8800 . ?
C1 C2 1.521(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.517(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.481(5) . ?
C4 C5 1.357(5) . ?
C5 C6 1.421(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(5) . ?
C6 C9 1.470(5) . ?
C7 C8 1.494(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.353(6) . ?
C9 C10 1.495(6) . ?
C10 F1 1.328(8) . ?
C10 F2 1.351(7) . ?
C10 C11 1.528(6) . ?
C11 F4 1.324(5) . ?
C11 F3 1.326(7) . ?
C11 C12 1.531(7) . ?
C12 F5 1.321(6) . ?
C12 F6 1.372(8) . ?
C12 C13 1.501(6) . ?
C13 C16 1.467(6) . ?
C14 C15 1.512(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.369(6) . ?
C16 C17 1.429(5) . ?
C17 C18 1.359(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.485(5) . ?
C20 C201 1.510(6) . ?
C20 C21 1.513(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.383(6) . ?
C101 C106 1.389(6) . ?
C102 C103 1.389(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.365(9) . ?
C103 H103 0.9500 . ?
C104 C105 1.378(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.390(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.378(6) . ?
C201 C202 1.397(6) . ?
C202 C203 1.398(9) . ?
C202 H202 0.9500 . ?
C203 C204 1.369(10) . ?
C203 H203 0.9500 . ?
C204 C205 1.369(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.397(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.724(4) . ?
S3 C25 1.726(3) . ?
S4 C39 1.713(4) . ?
S4 C36 1.724(4) . ?
O3 C24 1.248(4) . ?
N3 C24 1.334(4) . ?
N3 C23 1.466(4) . ?
N3 H3 0.8800 . ?
C22 C23 1.511(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.528(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.472(5) . ?
C25 C26 1.361(5) . ?
C26 C27 1.426(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(5) . ?
C27 C30 1.460(5) . ?
C28 C29 1.496(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.355(5) . ?
C30 C31 1.494(5) . ?
C31 F7A 1.262(12) . ?
C31 F8B 1.270(15) . ?
C31 F8A 1.436(10) . ?
C31 C32 1.525(7) . ?
C31 F7B 1.548(16) . ?
C32 F9B 1.322(10) . ?
C32 F10B 1.324(11) . ?
C32 F10A 1.341(7) . ?
C32 F9A 1.366(7) . ?
C32 C33B 1.45(3) . ?
C32 C33A 1.568(13) . ?
C34 C37 1.470(5) . ?
C34 C33A 1.511(15) . ?
C34 C33B 1.53(2) . ?
C35 C36 1.496(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.386(5) . ?
C37 C38 1.425(6) . ?
C38 C39 1.360(5) . ?
C38 H38 0.9500 . ?
C39 C40B 1.315(13) . ?
C39 C40A 1.550(7) . ?
C301 C306 1.387(6) . ?
C301 C302 1.390(6) . ?
C302 C303 1.396(8) . ?
C302 H302 0.9500 . ?
C303 C304 1.381(9) . ?
C303 H303 0.9500 . ?
C304 C305 1.347(9) . ?
C304 H304 0.9500 . ?
C305 C306 1.397(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.245(6) . ?
N4A C40A 1.325(7) . ?
N4A C41A 1.453(8) . ?
N4A H4A 0.8800 . ?
C41A C401 1.517(8) . ?
C41A C42A 1.525(14) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.218(16) . ?
N4B C40B 1.376(17) . ?
N4B C41B 1.45(2) . ?
N4B H4B 0.8800 . ?
C41B C411 1.38(3) . ?
C41B C42B 1.51(3) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C33A F11A 1.340(14) . ?
C33A F12A 1.366(13) . ?
C33B F12B 1.34(3) . ?
C33B F11B 1.35(2) . ?

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
C4 S1 C7 92.32(18) . . ?
C15 S2 C18 92.2(2) . . ?
C3 N1 C2 119.3(3) . . ?
C3 N1 H1 120.3 . . ?
C2 N1 H1 120.3 . . ?
C19 N2 C20 121.6(3) . . ?
C19 N2 H2 119.2 . . ?
C20 N2 H2 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 111.7(3) . . ?
N1 C2 C1 108.1(3) . . ?
C101 C2 C1 113.1(3) . . ?
N1 C2 H2A 107.9 . . ?
C101 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
O1 C3 N1 122.3(3) . . ?
O1 C3 C4 119.8(3) . . ?
N1 C3 C4 117.8(3) . . ?
C5 C4 C3 131.0(3) . . ?
C5 C4 S1 111.6(3) . . ?
C3 C4 S1 117.4(3) . . ?
C4 C5 C6 112.5(3) . . ?
C4 C5 H5 123.7 . . ?
C6 C5 H5 123.7 . . ?
C7 C6 C5 113.0(3) . . ?
C7 C6 C9 125.7(3) . . ?
C5 C6 C9 121.3(3) . . ?
C6 C7 C8 130.7(4) . . ?
C6 C7 S1 110.5(3) . . ?
C8 C7 S1 118.8(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 129.9(4) . . ?
C13 C9 C10 110.8(4) . . ?
C6 C9 C10 119.2(3) . . ?
F1 C10 F2 106.5(5) . . ?
F1 C10 C9 113.4(5) . . ?
F2 C10 C9 112.1(5) . . ?
F1 C10 C11 110.6(5) . . ?
F2 C10 C11 108.9(4) . . ?
C9 C10 C11 105.4(4) . . ?
F4 C11 F3 107.5(4) . . ?
F4 C11 C10 113.8(4) . . ?
F3 C11 C10 110.0(5) . . ?
F4 C11 C12 113.1(5) . . ?
F3 C11 C12 107.7(4) . . ?
C10 C11 C12 104.6(4) . . ?
F5 C12 F6 103.7(5) . . ?
F5 C12 C13 114.7(4) . . ?
F6 C12 C13 111.3(5) . . ?
F5 C12 C11 112.8(5) . . ?
F6 C12 C11 109.0(4) . . ?
C13 C12 C11 105.4(4) . . ?
C9 C13 C16 129.0(4) . . ?
C9 C13 C12 110.9(4) . . ?
C16 C13 C12 120.1(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 128.4(5) . . ?
C16 C15 S2 111.3(3) . . ?
C14 C15 S2 120.3(4) . . ?
C15 C16 C17 112.7(4) . . ?
C15 C16 C13 124.7(4) . . ?
C17 C16 C13 122.6(3) . . ?
C18 C17 C16 112.2(3) . . ?
C18 C17 H17 123.9 . . ?
C16 C17 H17 123.9 . . ?
C17 C18 C19 130.1(3) . . ?
C17 C18 S2 111.6(3) . . ?
C19 C18 S2 118.2(3) . . ?
O2 C19 N2 122.7(4) . . ?
O2 C19 C18 120.4(3) . . ?
N2 C19 C18 117.0(3) . . ?
N2 C20 C201 111.2(3) . . ?
N2 C20 C21 109.0(4) . . ?
C201 C20 C21 112.0(3) . . ?
N2 C20 H20 108.1 . . ?
C201 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.1(4) . . ?
C102 C101 C2 119.2(4) . . ?
C106 C101 C2 122.7(4) . . ?
C101 C102 C103 121.7(5) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 H102 119.2 . . ?
C104 C103 C102 119.6(5) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C105 119.7(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C106 120.7(6) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C105 120.0(5) . . ?
C101 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C206 C201 C202 118.3(4) . . ?
C206 C201 C20 121.2(4) . . ?
C202 C201 C20 120.4(4) . . ?
C201 C202 C203 119.5(5) . . ?
C201 C202 H202 120.3 . . ?
C203 C202 H202 120.3 . . ?
C204 C203 C202 121.3(5) . . ?
C204 C203 H203 119.4 . . ?
C202 C203 H203 119.4 . . ?
C205 C204 C203 119.7(5) . . ?
C205 C204 H204 120.2 . . ?
C203 C204 H204 120.2 . . ?
C204 C205 C206 119.7(6) . . ?
C204 C205 H205 120.2 . . ?
C206 C205 H205 120.2 . . ?
C201 C206 C205 121.5(5) . . ?
C201 C206 H206 119.2 . . ?
C205 C206 H206 119.2 . . ?
C28 S3 C25 92.34(17) . . ?
C39 S4 C36 92.6(2) . . ?
C24 N3 C23 123.8(3) . . ?
C24 N3 H3 118.1 . . ?
C23 N3 H3 118.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.6(3) . . ?
N3 C23 C301 106.4(3) . . ?
C22 C23 C301 115.3(3) . . ?
N3 C23 H23 108.1 . . ?
C22 C23 H23 108.1 . . ?
C301 C23 H23 108.1 . . ?
O3 C24 N3 123.2(3) . . ?
O3 C24 C25 121.4(3) . . ?
N3 C24 C25 115.2(3) . . ?
C26 C25 C24 128.9(3) . . ?
C26 C25 S3 111.0(3) . . ?
C24 C25 S3 119.6(2) . . ?
C25 C26 C27 113.1(3) . . ?
C25 C26 H26 123.4 . . ?
C27 C26 H26 123.4 . . ?
C28 C27 C26 112.6(3) . . ?
C28 C27 C30 124.5(3) . . ?
C26 C27 C30 122.8(3) . . ?
C27 C28 C29 129.2(4) . . ?
C27 C28 S3 110.9(3) . . ?
C29 C28 S3 119.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.3(3) . . ?
C34 C30 C31 110.8(3) . . ?
C27 C30 C31 121.8(3) . . ?
F7A C31 F8A 106.4(6) . . ?
F7A C31 C30 115.6(6) . . ?
F8B C31 C30 118.5(8) . . ?
F8A C31 C30 108.6(6) . . ?
F7A C31 C32 116.1(7) . . ?
F8B C31 C32 122.9(9) . . ?
F8A C31 C32 103.6(5) . . ?
C30 C31 C32 105.8(3) . . ?
F8B C31 F7B 99.6(11) . . ?
C30 C31 F7B 104.0(7) . . ?
C32 C31 F7B 102.8(7) . . ?
F9B C32 F10B 108.1(10) . . ?
F10A C32 F9A 106.9(5) . . ?
F9B C32 C33B 116.9(10) . . ?
F10B C32 C33B 112.0(12) . . ?
F9B C32 C31 114.4(6) . . ?
F10B C32 C31 98.7(7) . . ?
F10A C32 C31 118.6(4) . . ?
F9A C32 C31 106.3(5) . . ?
C33B C32 C31 105.3(10) . . ?
F10A C32 C33A 112.8(7) . . ?
F9A C32 C33A 106.2(6) . . ?
C31 C32 C33A 105.3(6) . . ?
C30 C34 C37 128.7(3) . . ?
C30 C34 C33A 112.1(6) . . ?
C37 C34 C33A 118.6(6) . . ?
C30 C34 C33B 106.8(10) . . ?
C37 C34 C33B 123.1(10) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.3(4) . . ?
C37 C36 S4 110.4(3) . . ?
C35 C36 S4 120.3(3) . . ?
C36 C37 C38 112.5(3) . . ?
C36 C37 C34 124.5(4) . . ?
C38 C37 C34 122.9(3) . . ?
C39 C38 C37 112.9(3) . . ?
C39 C38 H38 123.6 . . ?
C37 C38 H38 123.6 . . ?
C40B C39 C38 143.2(7) . . ?
C38 C39 C40A 127.8(4) . . ?
C40B C39 S4 104.6(7) . . ?
C38 C39 S4 111.6(3) . . ?
C40A C39 S4 120.5(3) . . ?
C306 C301 C302 118.2(4) . . ?
C306 C301 C23 122.5(4) . . ?
C302 C301 C23 119.1(4) . . ?
C301 C302 C303 120.5(5) . . ?
C301 C302 H302 119.7 . . ?
C303 C302 H302 119.7 . . ?
C304 C303 C302 120.2(5) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C305 C304 C303 119.6(5) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
C304 C305 C306 121.3(5) . . ?
C304 C305 H305 119.4 . . ?
C306 C305 H305 119.4 . . ?
C301 C306 C305 120.2(4) . . ?
C301 C306 H306 119.9 . . ?
C305 C306 H306 119.9 . . ?
C40A N4A C41A 122.3(5) . . ?
C40A N4A H4A 118.9 . . ?
C41A N4A H4A 118.9 . . ?
O4A C40A N4A 123.9(5) . . ?
O4A C40A C39 117.4(5) . . ?
N4A C40A C39 118.6(4) . . ?
N4A C41A C401 108.9(5) . . ?
N4A C41A C42A 108.6(7) . . ?
C401 C41A C42A 112.4(7) . . ?
N4A C41A H41A 108.9 . . ?
C401 C41A H41A 108.9 . . ?
C42A C41A H41A 108.9 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 118.6(5) . . ?
C406 C401 C41A 121.4(5) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 126.8(12) . . ?
C40B N4B H4B 116.6 . . ?
C41B N4B H4B 116.6 . . ?
O4B C40B C39 128.2(13) . . ?
O4B C40B N4B 123.0(12) . . ?
C39 C40B N4B 108.7(10) . . ?
C411 C41B N4B 116.5(17) . . ?
C411 C41B C42B 123.1(18) . . ?
N4B C41B C42B 108.3(15) . . ?
C411 C41B H41B 101.7 . . ?
N4B C41B H41B 101.7 . . ?
C42B C41B H41B 101.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 125.8(17) . . ?
C41B C411 C416 113.8(17) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F11A C33A F12A 106.3(11) . . ?
F11A C33A C34 114.4(9) . . ?
F12A C33A C34 114.0(8) . . ?
F11A C33A C32 111.5(9) . . ?
F12A C33A C32 108.0(8) . . ?
C34 C33A C32 102.6(9) . . ?
F12B C33B F11B 106.5(19) . . ?
F12B C33B C32 114(2) . . ?
F11B C33B C32 109.3(14) . . ?
F12B C33B C34 106.4(15) . . ?
F11B C33B C34 113.5(18) . . ?
C32 C33B C34 107.5(15) . . ?

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
C3 N1 C2 C101 67.8(4) . . . . ?
C3 N1 C2 C1 -167.2(4) . . . . ?
C2 N1 C3 O1 -4.6(5) . . . . ?
C2 N1 C3 C4 176.4(3) . . . . ?
O1 C3 C4 C5 169.0(4) . . . . ?
N1 C3 C4 C5 -11.9(6) . . . . ?
O1 C3 C4 S1 -9.1(5) . . . . ?
N1 C3 C4 S1 169.9(3) . . . . ?
C7 S1 C4 C5 1.5(3) . . . . ?
C7 S1 C4 C3 -180.0(3) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
S1 C4 C5 C6 -2.2(4) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
C4 C5 C6 C9 -178.8(4) . . . . ?
C5 C6 C7 C8 178.0(5) . . . . ?
C9 C6 C7 C8 -1.2(9) . . . . ?
C5 C6 C7 S1 -0.7(5) . . . . ?
C9 C6 C7 S1 -179.9(4) . . . . ?
C4 S1 C7 C6 -0.4(4) . . . . ?
C4 S1 C7 C8 -179.3(5) . . . . ?
C7 C6 C9 C13 -46.2(8) . . . . ?
C5 C6 C9 C13 134.6(5) . . . . ?
C7 C6 C9 C10 137.0(5) . . . . ?
C5 C6 C9 C10 -42.1(6) . . . . ?
C13 C9 C10 F1 134.8(5) . . . . ?
C6 C9 C10 F1 -47.8(6) . . . . ?
C13 C9 C10 F2 -104.6(5) . . . . ?
C6 C9 C10 F2 72.7(6) . . . . ?
C13 C9 C10 C11 13.7(6) . . . . ?
C6 C9 C10 C11 -169.0(5) . . . . ?
F1 C10 C11 F4 96.0(7) . . . . ?
F2 C10 C11 F4 -20.6(8) . . . . ?
C9 C10 C11 F4 -141.0(5) . . . . ?
F1 C10 C11 F3 -24.7(6) . . . . ?
F2 C10 C11 F3 -141.3(5) . . . . ?
C9 C10 C11 F3 98.3(5) . . . . ?
F1 C10 C11 C12 -140.0(5) . . . . ?
F2 C10 C11 C12 103.3(5) . . . . ?
C9 C10 C11 C12 -17.1(6) . . . . ?
F4 C11 C12 F5 -95.0(6) . . . . ?
F3 C11 C12 F5 23.7(6) . . . . ?
C10 C11 C12 F5 140.6(5) . . . . ?
F4 C11 C12 F6 19.6(6) . . . . ?
F3 C11 C12 F6 138.3(5) . . . . ?
C10 C11 C12 F6 -104.8(5) . . . . ?
F4 C11 C12 C13 139.2(4) . . . . ?
F3 C11 C12 C13 -102.2(5) . . . . ?
C10 C11 C12 C13 14.8(6) . . . . ?
C6 C9 C13 C16 -3.5(8) . . . . ?
C10 C9 C13 C16 173.5(5) . . . . ?
C6 C9 C13 C12 178.8(5) . . . . ?
C10 C9 C13 C12 -4.2(6) . . . . ?
F5 C12 C13 C9 -131.7(5) . . . . ?
F6 C12 C13 C9 111.0(5) . . . . ?
C11 C12 C13 C9 -7.0(6) . . . . ?
F5 C12 C13 C16 50.3(7) . . . . ?
F6 C12 C13 C16 -66.9(5) . . . . ?
C11 C12 C13 C16 175.1(4) . . . . ?
C18 S2 C15 C16 -0.4(4) . . . . ?
C18 S2 C15 C14 -179.6(6) . . . . ?
C14 C15 C16 C17 178.9(6) . . . . ?
S2 C15 C16 C17 -0.3(6) . . . . ?
C14 C15 C16 C13 -1.9(9) . . . . ?
S2 C15 C16 C13 178.9(4) . . . . ?
C9 C13 C16 C15 -50.5(7) . . . . ?
C12 C13 C16 C15 127.0(5) . . . . ?
C9 C13 C16 C17 128.6(5) . . . . ?
C12 C13 C16 C17 -53.9(6) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C13 C16 C17 C18 -178.1(4) . . . . ?
C16 C17 C18 C19 -178.4(4) . . . . ?
C16 C17 C18 S2 -1.4(5) . . . . ?
C15 S2 C18 C17 1.0(4) . . . . ?
C15 S2 C18 C19 178.4(4) . . . . ?
C20 N2 C19 O2 -1.7(6) . . . . ?
C20 N2 C19 C18 176.8(4) . . . . ?
C17 C18 C19 O2 178.2(4) . . . . ?
S2 C18 C19 O2 1.3(5) . . . . ?
C17 C18 C19 N2 -0.4(6) . . . . ?
S2 C18 C19 N2 -177.2(3) . . . . ?
C19 N2 C20 C201 105.2(4) . . . . ?
C19 N2 C20 C21 -130.8(4) . . . . ?
N1 C2 C101 C102 -147.1(4) . . . . ?
C1 C2 C101 C102 90.7(5) . . . . ?
N1 C2 C101 C106 33.7(5) . . . . ?
C1 C2 C101 C106 -88.5(5) . . . . ?
C106 C101 C102 C103 -1.6(7) . . . . ?
C2 C101 C102 C103 179.2(5) . . . . ?
C101 C102 C103 C104 -0.2(8) . . . . ?
C102 C103 C104 C105 2.8(9) . . . . ?
C103 C104 C105 C106 -3.6(9) . . . . ?
C102 C101 C106 C105 0.9(7) . . . . ?
C2 C101 C106 C105 -180.0(5) . . . . ?
C104 C105 C106 C101 1.7(9) . . . . ?
N2 C20 C201 C206 61.7(5) . . . . ?
C21 C20 C201 C206 -60.5(5) . . . . ?
N2 C20 C201 C202 -120.2(4) . . . . ?
C21 C20 C201 C202 117.5(5) . . . . ?
C206 C201 C202 C203 0.1(6) . . . . ?
C20 C201 C202 C203 -177.9(4) . . . . ?
C201 C202 C203 C204 -0.3(7) . . . . ?
C202 C203 C204 C205 0.2(8) . . . . ?
C203 C204 C205 C206 -0.1(8) . . . . ?
C202 C201 C206 C205 0.0(7) . . . . ?
C20 C201 C206 C205 178.1(4) . . . . ?
C204 C205 C206 C201 0.0(8) . . . . ?
C24 N3 C23 C22 -103.0(4) . . . . ?
C24 N3 C23 C301 131.2(3) . . . . ?
C23 N3 C24 O3 10.0(5) . . . . ?
C23 N3 C24 C25 -165.2(3) . . . . ?
O3 C24 C25 C26 -156.8(4) . . . . ?
N3 C24 C25 C26 18.6(5) . . . . ?
O3 C24 C25 S3 14.3(5) . . . . ?
N3 C24 C25 S3 -170.3(3) . . . . ?
C28 S3 C25 C26 1.1(3) . . . . ?
C28 S3 C25 C24 -171.5(3) . . . . ?
C24 C25 C26 C27 169.3(3) . . . . ?
S3 C25 C26 C27 -2.4(4) . . . . ?
C25 C26 C27 C28 2.8(5) . . . . ?
C25 C26 C27 C30 -173.5(3) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C30 C27 C28 C29 -4.9(6) . . . . ?
C26 C27 C28 S3 -1.9(4) . . . . ?
C30 C27 C28 S3 174.4(3) . . . . ?
C25 S3 C28 C27 0.5(3) . . . . ?
C25 S3 C28 C29 179.8(3) . . . . ?
C28 C27 C30 C34 -53.4(6) . . . . ?
C26 C27 C30 C34 122.5(4) . . . . ?
C28 C27 C30 C31 130.3(4) . . . . ?
C26 C27 C30 C31 -53.8(5) . . . . ?
C34 C30 C31 F7A 136.3(6) . . . . ?
C27 C30 C31 F7A -46.8(7) . . . . ?
C34 C30 C31 F8B -136.5(12) . . . . ?
C27 C30 C31 F8B 40.4(13) . . . . ?
C34 C30 C31 F8A -104.3(5) . . . . ?
C27 C30 C31 F8A 72.5(6) . . . . ?
C34 C30 C31 C32 6.3(5) . . . . ?
C27 C30 C31 C32 -176.8(3) . . . . ?
C34 C30 C31 F7B 114.2(7) . . . . ?
C27 C30 C31 F7B -68.9(7) . . . . ?
F8B C31 C32 F9B -82.7(16) . . . . ?
C30 C31 C32 F9B 136.6(8) . . . . ?
F7B C31 C32 F9B 27.8(11) . . . . ?
F8B C31 C32 F10B 31.8(16) . . . . ?
C30 C31 C32 F10B -108.9(9) . . . . ?
F7B C31 C32 F10B 142.3(12) . . . . ?
F7A C31 C32 F10A 87.4(8) . . . . ?
F8A C31 C32 F10A -28.8(8) . . . . ?
C30 C31 C32 F10A -142.9(5) . . . . ?
F7A C31 C32 F9A -32.8(8) . . . . ?
F8A C31 C32 F9A -149.0(7) . . . . ?
C30 C31 C32 F9A 96.9(5) . . . . ?
F8B C31 C32 C33B 147.5(16) . . . . ?
C30 C31 C32 C33B 6.8(10) . . . . ?
F7B C31 C32 C33B -102.0(12) . . . . ?
F7A C31 C32 C33A -145.2(7) . . . . ?
F8A C31 C32 C33A 98.6(7) . . . . ?
C30 C31 C32 C33A -15.5(6) . . . . ?
C27 C30 C34 C37 0.8(6) . . . . ?
C31 C30 C34 C37 177.5(4) . . . . ?
C27 C30 C34 C33A -170.4(6) . . . . ?
C31 C30 C34 C33A 6.2(6) . . . . ?
C27 C30 C34 C33B 167.2(10) . . . . ?
C31 C30 C34 C33B -16.2(10) . . . . ?
C39 S4 C36 C37 0.5(3) . . . . ?
C39 S4 C36 C35 179.2(3) . . . . ?
C35 C36 C37 C38 -179.5(4) . . . . ?
S4 C36 C37 C38 -0.9(4) . . . . ?
C35 C36 C37 C34 0.9(7) . . . . ?
S4 C36 C37 C34 179.4(3) . . . . ?
C30 C34 C37 C36 -51.9(6) . . . . ?
C33A C34 C37 C36 118.9(6) . . . . ?
C33B C34 C37 C36 143.7(11) . . . . ?
C30 C34 C37 C38 128.5(4) . . . . ?
C33A C34 C37 C38 -60.8(7) . . . . ?
C33B C34 C37 C38 -35.9(12) . . . . ?
C36 C37 C38 C39 1.0(5) . . . . ?
C34 C37 C38 C39 -179.3(4) . . . . ?
C37 C38 C39 C40B -170.2(11) . . . . ?
C37 C38 C39 C40A 175.9(4) . . . . ?
C37 C38 C39 S4 -0.6(4) . . . . ?
C36 S4 C39 C40B 173.7(6) . . . . ?
C36 S4 C39 C38 0.1(3) . . . . ?
C36 S4 C39 C40A -176.7(3) . . . . ?
N3 C23 C301 C306 117.4(4) . . . . ?
C22 C23 C301 C306 -5.6(5) . . . . ?
N3 C23 C301 C302 -56.8(4) . . . . ?
C22 C23 C301 C302 -179.8(4) . . . . ?
C306 C301 C302 C303 0.1(7) . . . . ?
C23 C301 C302 C303 174.6(4) . . . . ?
C301 C302 C303 C304 -0.8(8) . . . . ?
C302 C303 C304 C305 1.7(9) . . . . ?
C303 C304 C305 C306 -1.9(8) . . . . ?
C302 C301 C306 C305 -0.4(6) . . . . ?
C23 C301 C306 C305 -174.6(4) . . . . ?
C304 C305 C306 C301 1.3(7) . . . . ?
C41A N4A C40A O4A -2.9(8) . . . . ?
C41A N4A C40A C39 179.5(5) . . . . ?
C38 C39 C40A O4A -173.9(4) . . . . ?
S4 C39 C40A O4A 2.3(6) . . . . ?
C38 C39 C40A N4A 3.8(7) . . . . ?
S4 C39 C40A N4A -180.0(4) . . . . ?
C40A N4A C41A C401 154.0(5) . . . . ?
C40A N4A C41A C42A -83.3(8) . . . . ?
N4A C41A C401 C402 -78.6(6) . . . . ?
C42A C41A C401 C402 161.0(7) . . . . ?
N4A C41A C401 C406 100.5(5) . . . . ?
C42A C41A C401 C406 -19.9(9) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 179.2(5) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 -179.1(6) . . . . ?
C38 C39 C40B O4B -179.1(9) . . . . ?
S4 C39 C40B O4B 10.9(15) . . . . ?
C38 C39 C40B N4B -2.1(17) . . . . ?
S4 C39 C40B N4B -172.1(8) . . . . ?
C41B N4B C40B O4B 1(2) . . . . ?
C41B N4B C40B C39 -176.2(13) . . . . ?
C40B N4B C41B C411 103(2) . . . . ?
C40B N4B C41B C42B -113.0(16) . . . . ?
N4B C41B C411 C412 19(3) . . . . ?
C42B C41B C411 C412 -119(2) . . . . ?
N4B C41B C411 C416 -168.2(13) . . . . ?
C42B C41B C411 C416 54(2) . . . . ?
C41B C411 C412 C413 173(2) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -174(2) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C30 C34 C33A F11A -136.4(9) . . . . ?
C37 C34 C33A F11A 51.4(11) . . . . ?
C30 C34 C33A F12A 100.9(9) . . . . ?
C37 C34 C33A F12A -71.3(10) . . . . ?
C30 C34 C33A C32 -15.6(8) . . . . ?
C37 C34 C33A C32 172.2(4) . . . . ?
F10A C32 C33A F11A -88.0(10) . . . . ?
F9A C32 C33A F11A 28.7(12) . . . . ?
C31 C32 C33A F11A 141.2(9) . . . . ?
F10A C32 C33A F12A 28.4(11) . . . . ?
F9A C32 C33A F12A 145.1(8) . . . . ?
C31 C32 C33A F12A -102.4(9) . . . . ?
F10A C32 C33A C34 149.1(6) . . . . ?
F9A C32 C33A C34 -94.1(7) . . . . ?
C31 C32 C33A C34 18.3(7) . . . . ?
F9B C32 C33B F12B 98.1(17) . . . . ?
F10B C32 C33B F12B -27.4(19) . . . . ?
C31 C32 C33B F12B -133.7(14) . . . . ?
F9B C32 C33B F11B -21(2) . . . . ?
F10B C32 C33B F11B -146.2(15) . . . . ?
C31 C32 C33B F11B 107.5(15) . . . . ?
F9B C32 C33B C34 -144.4(11) . . . . ?
F10B C32 C33B C34 90.2(17) . . . . ?
C31 C32 C33B C34 -16.1(15) . . . . ?
C30 C34 C33B F12B 142.8(15) . . . . ?
C37 C34 C33B F12B -50(2) . . . . ?
C30 C34 C33B F11B -100.4(17) . . . . ?
C37 C34 C33B F11B 66.9(19) . . . . ?
C30 C34 C33B C32 20.6(16) . . . . ?
C37 C34 C33B C32 -172.1(8) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_6_UV9
_database_code_depnum_ccdc_archive 'CCDC 1938356'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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'
N N 0.0007 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0451 0.0414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0019 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0037 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.457(3)
_cell_length_b                   14.737(3)
_cell_length_c                   19.461(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.079(8)
_cell_angle_gamma                90
_cell_volume                     3415.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    50942
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      15.616

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4146
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            50942
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.998
_diffrn_reflns_theta_max         15.616
_diffrn_reflns_theta_full        14.404
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15470
_reflns_number_gt                11524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.986

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0943P)²+0.2146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.15(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15470
_refine_ls_number_parameters     882
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1A S 0.80768(14) 1.20588(9) 0.41844(8) 0.0640(5) Uani 0.906(4) 1 d . . P A 1
S2A S 0.63760(16) 1.24927(13) 0.66194(9) 0.0800(6) Uani 0.906(4) 1 d . . P A 1
S1B S 0.7009(18) 1.2015(10) 0.4377(8) 0.084(7) Uani 0.094(4) 1 d . . P A 2
S2B S 0.7440(19) 1.2252(10) 0.6336(10) 0.083(6) Uani 0.094(4) 1 d . . P A 2
O1 O 0.7115(3) 1.1594(2) 0.2664(2) 0.0588(8) Uani 1 1 d . . . . .
O2 O 0.7482(3) 1.2150(2) 0.8156(2) 0.0641(9) Uani 1 1 d . . . . .
N1 N 0.5857(3) 1.2733(2) 0.2338(2) 0.0469(8) Uani 1 1 d . . . . .
H1 H 0.5547 1.3215 0.2467 0.056 Uiso 1 1 calc R U . . .
N2 N 0.8693(3) 1.3343(3) 0.8373(2) 0.0549(10) Uani 1 1 d . . . . .
H2 H 0.8956 1.3808 0.8189 0.066 Uiso 1 1 calc R U . . .
C1 C 0.4703(6) 1.3131(4) 0.1137(3) 0.0735(16) Uani 1 1 d . . . . .
H1A H 0.4059 1.3243 0.1319 0.110 Uiso 1 1 calc R U . . .
H1B H 0.4435 1.2929 0.0636 0.110 Uiso 1 1 calc R U . . .
H1C H 0.5136 1.3692 0.1166 0.110 Uiso 1 1 calc R U . . .
C2 C 0.5455(5) 1.2391(3) 0.1596(3) 0.0538(11) Uani 1 1 d . . . . .
H2A H 0.6121 1.2307 0.1415 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6694(4) 1.2307(3) 0.2811(3) 0.0475(10) Uani 1 1 d . . . . .
C4 C 0.7126(4) 1.2702(3) 0.3544(3) 0.0526(11) Uani 1 1 d . . . . .
C5 C 0.6960(4) 1.3532(3) 0.3801(2) 0.0499(10) Uani 1 1 d . . . . .
H5 H 0.6507 1.3992 0.3517 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7541(5) 1.3632(3) 0.4543(3) 0.0584(12) Uani 1 1 d . . . . .
C7 C 0.8187(6) 1.2889(3) 0.4830(3) 0.0732(17) Uani 1 1 d . . . . .
C8 C 0.8956(7) 1.2723(5) 0.5571(4) 0.097(2) Uani 1 1 d . . . . .
H8A H 0.9220 1.3306 0.5802 0.145 Uiso 1 1 calc R U . . .
H8B H 0.9601 1.2362 0.5540 0.145 Uiso 1 1 calc R U . . .
H8C H 0.8550 1.2394 0.5855 0.145 Uiso 1 1 calc R U . . .
C9 C 0.7438(5) 1.4474(3) 0.4936(3) 0.0624(13) Uani 1 1 d . . . . .
C10 C 0.7446(9) 1.5378(4) 0.4594(3) 0.092(3) Uani 1 1 d . . . . .
C11 C 0.7597(8) 1.6081(4) 0.5186(3) 0.085(2) Uani 1 1 d . . . . .
C12 C 0.7300(7) 1.5582(4) 0.5792(3) 0.083(2) Uani 1 1 d . . . . .
C13 C 0.7303(5) 1.4586(3) 0.5602(3) 0.0598(12) Uani 1 1 d . . . . .
C14 C 0.5489(7) 1.3025(7) 0.5192(4) 0.111(3) Uani 1 1 d . . . . .
H14A H 0.5397 1.3577 0.4899 0.166 Uiso 1 1 calc R U . . .
H14B H 0.4768 1.2862 0.5265 0.166 Uiso 1 1 calc R U . . .
H14C H 0.5745 1.2528 0.4944 0.166 Uiso 1 1 calc R U . . .
C15 C 0.6332(6) 1.3190(5) 0.5900(3) 0.086(2) Uani 1 1 d . . . . .
C16 C 0.7120(5) 1.3884(4) 0.6091(3) 0.0600(12) Uani 1 1 d . . . . .
C17 C 0.7745(4) 1.3836(3) 0.6830(2) 0.0511(10) Uani 1 1 d . . . . .
H17 H 0.8304 1.4266 0.7059 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7465(5) 1.3115(3) 0.7177(3) 0.0575(12) Uani 1 1 d . . . . .
C19 C 0.7887(4) 1.2823(3) 0.7942(3) 0.0516(11) Uani 1 1 d . . . . .
C20 C 0.9148(5) 1.3150(4) 0.9153(3) 0.0615(13) Uani 1 1 d . . . . .
H20 H 0.8619 1.2727 0.9291 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9179(6) 1.4038(5) 0.9565(4) 0.0825(19) Uani 1 1 d . . . . .
H21A H 0.9736 1.4447 0.9465 0.124 Uiso 1 1 calc R U . . .
H21B H 0.9385 1.3910 1.0081 0.124 Uiso 1 1 calc R U . . .
H21C H 0.8437 1.4325 0.9412 0.124 Uiso 1 1 calc R U . . .
C101 C 0.4868(4) 1.1476(3) 0.1558(3) 0.0553(11) Uani 1 1 d . . . . .
C102 C 0.4943(6) 1.0856(4) 0.1033(3) 0.0699(15) Uani 1 1 d . . . . .
H102 H 0.5351 1.1017 0.0708 0.084 Uiso 1 1 calc R U . . .
C103 C 0.4434(7) 1.0003(5) 0.0973(4) 0.089(2) Uani 1 1 d . . . . .
H103 H 0.4489 0.9590 0.0610 0.107 Uiso 1 1 calc R U . . .
C104 C 0.3852(6) 0.9774(5) 0.1449(5) 0.096(2) Uani 1 1 d . . . . .
H104 H 0.3533 0.9185 0.1431 0.115 Uiso 1 1 calc R U . . .
C105 C 0.3728(6) 1.0394(5) 0.1953(5) 0.090(2) Uani 1 1 d . . . . .
H105 H 0.3285 1.0245 0.2259 0.108 Uiso 1 1 calc R U . . .
C106 C 0.4248(5) 1.1235(4) 0.2013(4) 0.0744(16) Uani 1 1 d . . . . .
H106 H 0.4177 1.1650 0.2370 0.089 Uiso 1 1 calc R U . . .
C201 C 1.0282(5) 1.2702(3) 0.9334(2) 0.0572(12) Uani 1 1 d . . . . .
C202 C 1.0458(7) 1.1839(4) 0.9652(3) 0.0796(19) Uani 1 1 d . . . . .
H202 H 0.9851 1.1517 0.9740 0.095 Uiso 1 1 calc R U . . .
C203 C 1.1536(9) 1.1455(5) 0.9839(4) 0.095(2) Uani 1 1 d . . . . .
H203 H 1.1660 1.0878 1.0066 0.114 Uiso 1 1 calc R U . . .
C204 C 1.2411(8) 1.1901(6) 0.9698(4) 0.095(2) Uani 1 1 d . . . . .
H204 H 1.3133 1.1628 0.9818 0.114 Uiso 1 1 calc R U . . .
C205 C 1.2248(6) 1.2737(6) 0.9386(4) 0.0869(19) Uani 1 1 d . . . . .
H205 H 1.2858 1.3050 0.9292 0.104 Uiso 1 1 calc R U . . .
C206 C 1.1180(5) 1.3137(4) 0.9203(3) 0.0659(14) Uani 1 1 d . . . . .
H206 H 1.1074 1.3719 0.8983 0.079 Uiso 1 1 calc R U . . .
F1 F 0.8278(9) 1.5466(3) 0.4292(4) 0.176(4) Uani 1 1 d . . . . .
F2 F 0.6501(8) 1.5543(3) 0.4066(3) 0.180(4) Uani 1 1 d . . . . .
F3 F 0.8668(6) 1.6329(4) 0.5443(3) 0.1340(19) Uani 1 1 d . . . . .
F4 F 0.7009(6) 1.6843(3) 0.4985(2) 0.1238(19) Uani 1 1 d . . . . .
F5 F 0.7948(7) 1.5788(3) 0.6433(2) 0.149(3) Uani 1 1 d . . . . .
F6 F 0.6243(7) 1.5849(4) 0.5814(4) 0.147(2) Uani 1 1 d . . . . .
S3A S 0.61968(11) 0.89241(8) 0.67458(6) 0.0510(3) Uani 0.919(3) 1 d . . P B 3
S4A S 0.92288(12) 0.64756(10) 0.83392(8) 0.0616(4) Uani 0.919(3) 1 d . . P B 3
C28A C 0.7607(4) 0.8851(4) 0.6802(2) 0.0488(8) Uani 0.919(3) 1 d . . P B 3
C36A C 0.9264(4) 0.7649(3) 0.8305(3) 0.0488(8) Uani 0.919(3) 1 d . . P B 3
S3B S 0.6582(14) 0.8458(9) 0.7582(13) 0.068(6) Uani 0.081(3) 1 d . . P B 4
S4B S 0.8669(15) 0.6704(10) 0.7839(10) 0.060(5) Uani 0.081(3) 1 d . . P B 4
C28B C 0.795(5) 0.852(4) 0.735(3) 0.0488(8) Uani 0.081(3) 1 d . . P B 4
C36B C 0.893(5) 0.794(4) 0.786(3) 0.0488(8) Uani 0.081(3) 1 d . . P B 4
O3 O 0.4639(3) 0.9655(2) 0.7559(2) 0.0561(8) Uani 1 1 d . . . . .
N3 N 0.5686(3) 1.0910(2) 0.7994(2) 0.0479(8) Uani 1 1 d . . . . .
H3 H 0.6251 1.1248 0.7962 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4214(5) 1.1993(4) 0.8063(3) 0.0652(13) Uani 1 1 d . . . . .
H22A H 0.4658 1.2504 0.7972 0.098 Uiso 1 1 calc R U . . .
H22B H 0.3755 1.2195 0.8365 0.098 Uiso 1 1 calc R U . . .
H22C H 0.3724 1.1766 0.7604 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4995(4) 1.1241(3) 0.8443(3) 0.0479(10) Uani 1 1 d . . . . .
H23 H 0.4525 1.0724 0.8523 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5499(4) 1.0124(3) 0.7632(2) 0.0440(9) Uani 1 1 d . . . . .
C25 C 0.6425(4) 0.9811(3) 0.7359(2) 0.0473(10) Uani 1 1 d . . . . .
C26 C 0.7525(4) 1.0061(3) 0.7567(2) 0.0433(9) Uani 1 1 d . . . . .
H26 H 0.7803 1.0567 0.7869 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8226(4) 0.9487(3) 0.7283(2) 0.0448(9) Uani 1 1 d . . . . .
C29 C 0.7996(6) 0.8154(4) 0.6377(3) 0.0687(15) Uani 1 1 d . . . . .
H29A H 0.8757 0.8303 0.6365 0.103 Uiso 1 1 calc R U . B 3
H29B H 0.7487 0.8142 0.5885 0.103 Uiso 1 1 calc R U . B 3
H29C H 0.7999 0.7557 0.6599 0.103 Uiso 1 1 calc R U . B 3
C30 C 0.9443(4) 0.9570(3) 0.7490(2) 0.0477(10) Uani 1 1 d . . . . .
C31 C 1.0041(5) 1.0454(3) 0.7473(4) 0.0656(14) Uani 1 1 d . . . . .
C32 C 1.1289(5) 1.0228(4) 0.7695(3) 0.0654(14) Uani 1 1 d . . . . .
C34 C 1.0199(4) 0.8894(3) 0.7760(3) 0.0543(11) Uani 1 1 d . . . . .
C35 C 0.8582(5) 0.8214(5) 0.8656(3) 0.0739(16) Uani 1 1 d . . . . .
H35A H 0.8951 0.8802 0.8793 0.111 Uiso 1 1 calc R U . B 3
H35B H 0.8515 0.7902 0.9086 0.111 Uiso 1 1 calc R U . B 3
H35C H 0.7833 0.8308 0.8320 0.111 Uiso 1 1 calc R U . B 3
C37 C 0.9986(4) 0.7931(3) 0.7902(3) 0.0531(11) Uani 1 1 d . . . . .
C38 C 1.0499(4) 0.7189(3) 0.7658(3) 0.0513(10) Uani 1 1 d . . . . .
H38 H 1.1029 0.7256 0.7396 0.062 Uiso 1 1 calc R U . . .
C39 C 1.0152(4) 0.6364(3) 0.7839(3) 0.0563(12) Uani 1 1 d . . . . .
C301 C 0.5823(4) 1.1498(3) 0.9170(3) 0.0522(10) Uani 1 1 d . . . . .
C302 C 0.6574(6) 1.0843(4) 0.9550(3) 0.0725(15) Uani 1 1 d . . . . .
H302 H 0.6527 1.0238 0.9376 0.087 Uiso 1 1 calc R U . . .
C303 C 0.7397(6) 1.1077(6) 1.0187(4) 0.091(2) Uani 1 1 d . . . . .
H303 H 0.7899 1.0627 1.0448 0.109 Uiso 1 1 calc R U . . .
C304 C 0.7483(6) 1.1962(7) 1.0440(3) 0.091(2) Uani 1 1 d . . . . .
H304 H 0.8053 1.2122 1.0866 0.109 Uiso 1 1 calc R U . . .
C305 C 0.6750(6) 1.2596(5) 1.0075(3) 0.0800(18) Uani 1 1 d . . . . .
H305 H 0.6801 1.3199 1.0255 0.096 Uiso 1 1 calc R U . . .
C306 C 0.5915(5) 1.2380(4) 0.9436(3) 0.0604(12) Uani 1 1 d . . . . .
H306 H 0.5413 1.2836 0.9184 0.073 Uiso 1 1 calc R U . . .
O4A O 0.9990(4) 0.4730(4) 0.7792(3) 0.0602(13) Uiso 0.762(6) 1 d . . P B 5
N4A N 1.1210(5) 0.5340(4) 0.7250(4) 0.0515(13) Uiso 0.762(6) 1 d . . P B 5
H4A H 1.1498 0.5842 0.7135 0.062 Uiso 0.762(6) 1 calc R U P B 5
C40A C 1.0489(6) 0.5405(5) 0.7610(4) 0.0480(16) Uiso 0.762(6) 1 d . . P B 5
C41A C 1.1570(7) 0.4466(6) 0.7022(5) 0.0658(18) Uiso 0.762(6) 1 d . . P B 5
H41A H 1.0936 0.4022 0.6926 0.079 Uiso 0.762(6) 1 calc R U P B 5
C42A C 1.2556(14) 0.4111(12) 0.7624(9) 0.132(5) Uiso 0.762(6) 1 d . . P B 5
H42A H 1.2414 0.4213 0.8087 0.197 Uiso 0.762(6) 1 calc R U P B 5
H42B H 1.3242 0.4432 0.7617 0.197 Uiso 0.762(6) 1 calc R U P B 5
H42C H 1.2648 0.3460 0.7556 0.197 Uiso 0.762(6) 1 calc R U P B 5
C401 C 1.1908(8) 0.4613(6) 0.6336(4) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
C402 C 1.1084(6) 0.4711(6) 0.5681(5) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
H402 H 1.0314 0.4678 0.5659 0.148 Uiso 0.762(6) 1 calc R U P B 5
C403 C 1.1389(7) 0.4858(6) 0.5057(4) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
H403 H 1.0826 0.4925 0.4609 0.148 Uiso 0.762(6) 1 calc R U P B 5
C404 C 1.2517(8) 0.4907(5) 0.5089(4) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
H404 H 1.2724 0.5008 0.4663 0.148 Uiso 0.762(6) 1 calc R U P B 5
C405 C 1.3340(6) 0.4809(5) 0.5745(5) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
H405 H 1.4111 0.4842 0.5766 0.148 Uiso 0.762(6) 1 calc R U P B 5
C406 C 1.3036(7) 0.4662(6) 0.6368(4) 0.1230(18) Uani 0.762(6) 1 d G . P B 5
H406 H 1.3599 0.4595 0.6816 0.148 Uiso 0.762(6) 1 calc R U P B 5
O4B O 0.9860(10) 0.4869(8) 0.8051(7) 0.035(3) Uiso 0.238(6) 1 d . . P B 6
N4B N 1.1235(10) 0.5334(8) 0.7581(8) 0.026(3) Uiso 0.238(6) 1 d . . P B 6
H4B H 1.1589 0.5819 0.7498 0.031 Uiso 0.238(6) 1 calc R U P B 6
C40B C 1.0352(11) 0.5487(8) 0.7841(8) 0.018(3) Uiso 0.238(6) 1 d . . P B 6
C41B C 1.1667(15) 0.4465(13) 0.7423(11) 0.043(4) Uiso 0.238(6) 1 d . . P B 6
H41B H 1.1242 0.4037 0.7646 0.051 Uiso 0.238(6) 1 calc R U P B 6
C42B C 1.286(2) 0.4378(16) 0.7953(13) 0.057(5) Uiso 0.238(6) 1 d . . P B 6
H42D H 1.3353 0.4835 0.7837 0.085 Uiso 0.238(6) 1 calc R U P B 6
H42E H 1.3158 0.3771 0.7914 0.085 Uiso 0.238(6) 1 calc R U P B 6
H42F H 1.2830 0.4475 0.8445 0.085 Uiso 0.238(6) 1 calc R U P B 6
C411 C 1.137(3) 0.4151(17) 0.6734(13) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
C412 C 1.094(3) 0.4670(13) 0.6117(16) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
H412 H 1.0734 0.5284 0.6155 0.148 Uiso 0.238(6) 1 calc R U P B 6
C413 C 1.082(3) 0.4289(17) 0.5445(13) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
H413 H 1.0530 0.4643 0.5024 0.148 Uiso 0.238(6) 1 calc R U P B 6
C414 C 1.112(3) 0.3391(17) 0.5390(12) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
H414 H 1.1041 0.3131 0.4931 0.148 Uiso 0.238(6) 1 calc R U P B 6
C415 C 1.155(3) 0.2872(13) 0.6007(15) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
H415 H 1.1756 0.2258 0.5970 0.148 Uiso 0.238(6) 1 calc R U P B 6
C416 C 1.167(3) 0.3253(17) 0.6679(13) 0.1230(18) Uani 0.238(6) 1 d G . P B 6
H416 H 1.1960 0.2899 0.7101 0.148 Uiso 0.238(6) 1 calc R U P B 6
F7A F 0.9696(16) 1.0906(9) 0.6905(7) 0.082(4) Uani 0.590(13) 1 d . . P C 7
F8A F 0.9930(12) 1.1008(10) 0.8040(7) 0.079(3) Uani 0.590(13) 1 d . . P C 7
F9A F 1.1577(8) 1.0120(7) 0.7073(4) 0.086(3) Uani 0.590(13) 1 d . . P C 7
F10A F 1.2025(7) 1.0823(5) 0.8100(6) 0.084(3) Uani 0.590(13) 1 d . . P C 7
F11A F 1.2172(7) 0.8753(6) 0.7864(7) 0.076(3) Uani 0.590(13) 1 d . . P C 7
F12A F 1.1757(6) 0.9356(4) 0.8789(4) 0.069(2) Uani 0.590(13) 1 d . . P C 7
C33A C 1.1380(13) 0.9263(9) 0.8045(8) 0.052(3) Uani 0.590(13) 1 d . . P C 7
F7B F 0.973(2) 1.0692(16) 0.6652(12) 0.094(6) Uani 0.410(13) 1 d . . P C 8
F8B F 0.9632(19) 1.1177(14) 0.7701(16) 0.116(10) Uani 0.410(13) 1 d . . P C 8
F9B F 1.1850(11) 1.0665(12) 0.7306(10) 0.117(5) Uani 0.410(13) 1 d . . P C 8
F10B F 1.1595(15) 1.0568(12) 0.8335(10) 0.120(6) Uani 0.410(13) 1 d . . P C 8
F11B F 1.1672(12) 0.8927(7) 0.7187(11) 0.107(6) Uani 0.410(13) 1 d . . P C 8
F12B F 1.2118(13) 0.8906(16) 0.8330(14) 0.140(11) Uani 0.410(13) 1 d . . P C 8
C33B C 1.138(3) 0.920(2) 0.7733(19) 0.083(8) Uani 0.410(13) 1 d . . P C 8


_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
S1A C4 1.728(5) . ?
S1A C7 1.730(6) . ?
S2A C15 1.725(7) . ?
S2A C18 1.730(5) . ?
S1B C4 1.952(19) . ?
S1B C7 1.956(15) . ?
S2B C15 1.96(2) . ?
S2B C18 2.065(19) . ?
O1 C3 1.245(5) . ?
O2 C19 1.238(6) . ?
N1 C3 1.329(6) . ?
N1 C2 1.473(6) . ?
N1 H1 0.8800 . ?
N2 C19 1.343(6) . ?
N2 C20 1.483(7) . ?
N2 H2 0.8800 . ?
C1 C2 1.541(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.525(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.488(7) . ?
C4 C5 1.359(6) . ?
C5 C6 1.419(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(7) . ?
C6 C9 1.482(7) . ?
C7 C8 1.498(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.365(8) . ?
C9 C10 1.491(8) . ?
C10 F2 1.337(10) . ?
C10 F1 1.339(12) . ?
C10 C11 1.519(8) . ?
C11 F3 1.331(10) . ?
C11 F4 1.335(7) . ?
C11 C12 1.525(10) . ?
C12 F5 1.308(7) . ?
C12 F6 1.387(10) . ?
C12 C13 1.513(8) . ?
C13 C16 1.468(8) . ?
C14 C15 1.486(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(8) . ?
C16 C17 1.423(7) . ?
C17 C18 1.359(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.489(7) . ?
C20 C201 1.505(8) . ?
C20 C21 1.528(9) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C106 1.380(8) . ?
C101 C102 1.394(8) . ?
C102 C103 1.396(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.375(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(9) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.377(8) . ?
C201 C202 1.402(7) . ?
C202 C203 1.404(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.367(13) . ?
C203 H203 0.9500 . ?
C204 C205 1.363(12) . ?
C204 H204 0.9500 . ?
C205 C206 1.401(9) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3A C28A 1.731(5) . ?
S3A C25 1.736(4) . ?
S4A C39 1.718(6) . ?
S4A C36A 1.732(5) . ?
C28A C27 1.388(6) . ?
C28A C29 1.487(7) . ?
C36A C37 1.419(7) . ?
C36A C35 1.490(9) . ?
S3B C28B 1.90(6) . ?
S3B C25 2.037(16) . ?
S4B C36B 1.84(6) . ?
S4B C39 1.913(19) . ?
C28B C27 1.48(6) . ?
C28B C36B 1.58(8) . ?
C28B C29 1.98(6) . ?
C36B C37 1.30(6) . ?
C36B C35 1.77(6) . ?
O3 C24 1.246(5) . ?
N3 C24 1.341(5) . ?
N3 C23 1.477(6) . ?
N3 H3 0.8800 . ?
C22 C23 1.517(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.534(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.479(7) . ?
C25 C26 1.361(7) . ?
C26 C27 1.437(6) . ?
C26 H26 0.9500 . ?
C27 C30 1.455(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.366(7) . ?
C30 C31 1.506(7) . ?
C31 F7A 1.253(16) . ?
C31 F8B 1.31(2) . ?
C31 F8A 1.412(15) . ?
C31 C32 1.523(9) . ?
C31 F7B 1.57(2) . ?
C32 F10B 1.293(15) . ?
C32 F9B 1.336(13) . ?
C32 F10A 1.344(9) . ?
C32 F9A 1.370(9) . ?
C32 C33B 1.52(3) . ?
C32 C33A 1.567(15) . ?
C34 C37 1.485(7) . ?
C34 C33A 1.512(17) . ?
C34 C33B 1.55(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.416(7) . ?
C38 C39 1.370(7) . ?
C38 H38 0.9500 . ?
C39 C40B 1.317(14) . ?
C39 C40A 1.576(9) . ?
C301 C306 1.391(7) . ?
C301 C302 1.396(8) . ?
C302 C303 1.400(10) . ?
C302 H302 0.9500 . ?
C303 C304 1.387(12) . ?
C303 H303 0.9500 . ?
C304 C305 1.352(11) . ?
C304 H304 0.9500 . ?
C305 C306 1.405(8) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.276(8) . ?
N4A C40A 1.295(10) . ?
N4A C41A 1.474(10) . ?
N4A H4A 0.8800 . ?
C41A C42A 1.520(18) . ?
C41A C401 1.529(11) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.232(18) . ?
N4B C40B 1.36(2) . ?
N4B C41B 1.46(2) . ?
N4B H4B 0.8800 . ?
C41B C411 1.36(3) . ?
C41B C42B 1.55(3) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F11A C33A 1.367(16) . ?
F12A C33A 1.390(17) . ?
F11B C33B 1.29(3) . ?
F12B C33B 1.33(4) . ?

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
C4 S1A C7 91.5(2) . . ?
C15 S2A C18 91.5(3) . . ?
C4 S1B C7 78.7(7) . . ?
C15 S2B C18 75.8(7) . . ?
C3 N1 C2 119.3(4) . . ?
C3 N1 H1 120.4 . . ?
C2 N1 H1 120.4 . . ?
C19 N2 C20 121.3(4) . . ?
C19 N2 H2 119.3 . . ?
C20 N2 H2 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 111.8(4) . . ?
N1 C2 C1 107.4(4) . . ?
C101 C2 C1 113.4(4) . . ?
N1 C2 H2A 108.0 . . ?
C101 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
O1 C3 N1 122.5(4) . . ?
O1 C3 C4 119.6(4) . . ?
N1 C3 C4 117.9(4) . . ?
C5 C4 C3 130.8(4) . . ?
C5 C4 S1A 112.0(4) . . ?
C3 C4 S1A 117.0(3) . . ?
C5 C4 S1B 96.0(6) . . ?
C3 C4 S1B 119.9(5) . . ?
C4 C5 C6 112.4(4) . . ?
C4 C5 H5 123.8 . . ?
C6 C5 H5 123.8 . . ?
C7 C6 C5 113.1(4) . . ?
C7 C6 C9 125.8(5) . . ?
C5 C6 C9 121.1(4) . . ?
C6 C7 C8 130.7(5) . . ?
C6 C7 S1A 110.8(4) . . ?
C8 C7 S1A 118.4(4) . . ?
C6 C7 S1B 94.0(7) . . ?
C8 C7 S1B 120.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.1(5) . . ?
C13 C9 C10 109.5(5) . . ?
C6 C9 C10 120.3(5) . . ?
F2 C10 F1 105.5(7) . . ?
F2 C10 C9 112.7(7) . . ?
F1 C10 C9 112.9(6) . . ?
F2 C10 C11 110.1(6) . . ?
F1 C10 C11 109.0(7) . . ?
C9 C10 C11 106.6(5) . . ?
F3 C11 F4 106.3(6) . . ?
F3 C11 C10 111.2(7) . . ?
F4 C11 C10 114.6(5) . . ?
F3 C11 C12 106.6(6) . . ?
F4 C11 C12 113.2(7) . . ?
C10 C11 C12 104.7(5) . . ?
F5 C12 F6 103.2(6) . . ?
F5 C12 C13 114.4(5) . . ?
F6 C12 C13 110.8(6) . . ?
F5 C12 C11 113.8(7) . . ?
F6 C12 C11 109.6(6) . . ?
C13 C12 C11 105.1(5) . . ?
C9 C13 C16 128.0(5) . . ?
C9 C13 C12 111.0(5) . . ?
C16 C13 C12 120.9(5) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 128.2(7) . . ?
C16 C15 S2A 111.7(4) . . ?
C14 C15 S2A 120.0(5) . . ?
C16 C15 S2B 92.9(7) . . ?
C14 C15 S2B 120.2(8) . . ?
C15 C16 C17 111.6(5) . . ?
C15 C16 C13 125.3(5) . . ?
C17 C16 C13 123.2(4) . . ?
C18 C17 C16 113.4(4) . . ?
C18 C17 H17 123.3 . . ?
C16 C17 H17 123.3 . . ?
C17 C18 C19 131.0(4) . . ?
C17 C18 S2A 111.8(4) . . ?
C19 C18 S2A 117.1(4) . . ?
C17 C18 S2B 92.0(6) . . ?
C19 C18 S2B 122.2(6) . . ?
O2 C19 N2 123.4(5) . . ?
O2 C19 C18 120.5(4) . . ?
N2 C19 C18 116.0(4) . . ?
N2 C20 C201 112.0(4) . . ?
N2 C20 C21 108.4(5) . . ?
C201 C20 C21 112.1(5) . . ?
N2 C20 H20 108.1 . . ?
C201 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C106 C101 C102 118.2(5) . . ?
C106 C101 C2 123.1(5) . . ?
C102 C101 C2 118.7(5) . . ?
C101 C102 C103 121.6(7) . . ?
C101 C102 H102 119.2 . . ?
C103 C102 H102 119.2 . . ?
C104 C103 C102 118.8(7) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C103 C104 C105 120.4(6) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C104 C105 C106 120.3(7) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C101 C106 C105 120.7(7) . . ?
C101 C106 H106 119.7 . . ?
C105 C106 H106 119.7 . . ?
C206 C201 C202 118.3(6) . . ?
C206 C201 C20 120.7(5) . . ?
C202 C201 C20 121.1(6) . . ?
C201 C202 C203 119.6(7) . . ?
C201 C202 H202 120.2 . . ?
C203 C202 H202 120.2 . . ?
C204 C203 C202 120.9(6) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C205 C204 C203 120.0(7) . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C204 C205 C206 119.9(8) . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 C205 121.3(6) . . ?
C201 C206 H206 119.3 . . ?
C205 C206 H206 119.3 . . ?
C28A S3A C25 92.6(2) . . ?
C39 S4A C36A 92.6(3) . . ?
C27 C28A C29 129.4(5) . . ?
C27 C28A S3A 110.7(4) . . ?
C29 C28A S3A 119.9(4) . . ?
C37 C36A C35 129.0(5) . . ?
C37 C36A S4A 109.9(4) . . ?
C35 C36A S4A 121.1(4) . . ?
C28B S3B C25 86.6(18) . . ?
C36B S4B C39 96(2) . . ?
C27 C28B C36B 115(4) . . ?
C27 C28B S3B 108(3) . . ?
C36B C28B S3B 113(4) . . ?
C27 C28B C29 96(3) . . ?
C36B C28B C29 103(4) . . ?
S3B C28B C29 120(3) . . ?
C37 C36B C28B 128(5) . . ?
C37 C36B C35 117(4) . . ?
C28B C36B C35 95(4) . . ?
C37 C36B S4B 99(4) . . ?
C28B C36B S4B 115(4) . . ?
C35 C36B S4B 99(3) . . ?
C24 N3 C23 123.7(4) . . ?
C24 N3 H3 118.2 . . ?
C23 N3 H3 118.2 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.7(4) . . ?
N3 C23 C301 106.1(4) . . ?
C22 C23 C301 115.5(4) . . ?
N3 C23 H23 108.1 . . ?
C22 C23 H23 108.1 . . ?
C301 C23 H23 108.1 . . ?
O3 C24 N3 123.4(4) . . ?
O3 C24 C25 121.4(4) . . ?
N3 C24 C25 115.1(4) . . ?
C26 C25 C24 129.2(4) . . ?
C26 C25 S3A 110.8(3) . . ?
C24 C25 S3A 119.6(3) . . ?
C26 C25 S3B 100.2(6) . . ?
C24 C25 S3B 105.3(6) . . ?
C25 C26 C27 113.5(4) . . ?
C25 C26 H26 123.3 . . ?
C27 C26 H26 123.3 . . ?
C28A C27 C26 112.1(4) . . ?
C28A C27 C30 124.8(4) . . ?
C26 C27 C30 123.1(4) . . ?
C26 C27 C28B 111(2) . . ?
C30 C27 C28B 108(2) . . ?
C28A C29 H29A 109.5 . . ?
C28A C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28A C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 126.2(4) . . ?
C34 C30 C31 110.5(4) . . ?
C27 C30 C31 123.3(4) . . ?
F7A C31 F8A 107.2(9) . . ?
F7A C31 C30 115.8(9) . . ?
F8B C31 C30 116.7(11) . . ?
F8A C31 C30 108.6(8) . . ?
F7A C31 C32 115.1(10) . . ?
F8B C31 C32 123.1(12) . . ?
F8A C31 C32 103.4(7) . . ?
C30 C31 C32 106.0(4) . . ?
F8B C31 F7B 99.2(15) . . ?
C30 C31 F7B 103.8(9) . . ?
C32 C31 F7B 105.5(11) . . ?
F10B C32 F9B 107.7(12) . . ?
F10A C32 F9A 106.5(7) . . ?
F10B C32 C33B 110.0(16) . . ?
F9B C32 C33B 117.7(13) . . ?
F10B C32 C31 100.2(9) . . ?
F9B C32 C31 113.2(9) . . ?
F10A C32 C31 119.2(6) . . ?
F9A C32 C31 106.6(6) . . ?
C33B C32 C31 106.6(13) . . ?
F10A C32 C33A 112.8(8) . . ?
F9A C32 C33A 105.9(7) . . ?
C31 C32 C33A 105.0(7) . . ?
C30 C34 C37 128.9(4) . . ?
C30 C34 C33A 111.4(7) . . ?
C37 C34 C33A 118.9(7) . . ?
C30 C34 C33B 109.0(14) . . ?
C37 C34 C33B 120.6(13) . . ?
C36A C35 H35A 109.5 . . ?
C36A C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36A C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36B C37 C38 122(3) . . ?
C38 C37 C36A 112.4(4) . . ?
C36B C37 C34 102(3) . . ?
C38 C37 C34 123.6(4) . . ?
C36A C37 C34 124.0(5) . . ?
C39 C38 C37 113.0(4) . . ?
C39 C38 H38 123.5 . . ?
C37 C38 H38 123.5 . . ?
C40B C39 C38 142.9(8) . . ?
C38 C39 C40A 126.3(5) . . ?
C38 C39 S4A 112.0(4) . . ?
C38 C39 S4B 98.4(6) . . ?
C306 C301 C302 118.7(5) . . ?
C306 C301 C23 122.3(4) . . ?
C302 C301 C23 118.8(5) . . ?
C301 C302 C303 120.1(6) . . ?
C301 C302 H302 119.9 . . ?
C303 C302 H302 119.9 . . ?
C304 C303 C302 120.4(6) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C305 C304 C303 119.6(6) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
C304 C305 C306 121.2(7) . . ?
C304 C305 H305 119.4 . . ?
C306 C305 H305 119.4 . . ?
C301 C306 C305 120.0(6) . . ?
C301 C306 H306 120.0 . . ?
C305 C306 H306 120.0 . . ?
C40A N4A C41A 123.3(6) . . ?
C40A N4A H4A 118.4 . . ?
C41A N4A H4A 118.4 . . ?
O4A C40A N4A 124.3(7) . . ?
O4A C40A C39 115.4(6) . . ?
N4A C40A C39 120.3(6) . . ?
N4A C41A C42A 108.5(9) . . ?
N4A C41A C401 109.0(7) . . ?
C42A C41A C401 110.8(9) . . ?
N4A C41A H41A 109.5 . . ?
C42A C41A H41A 109.5 . . ?
C401 C41A H41A 109.5 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 119.8(7) . . ?
C406 C401 C41A 120.2(7) . . ?
C403 C402 C401 120.0 . . ?
C403 C402 H402 120.0 . . ?
C401 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C404 C405 C406 120.0 . . ?
C404 C405 H405 120.0 . . ?
C406 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 127.9(13) . . ?
C40B N4B H4B 116.1 . . ?
C41B N4B H4B 116.1 . . ?
O4B C40B C39 127.9(14) . . ?
O4B C40B N4B 122.5(13) . . ?
C39 C40B N4B 109.6(11) . . ?
C411 C41B N4B 119.6(19) . . ?
C411 C41B C42B 124(2) . . ?
N4B C41B C42B 105.9(15) . . ?
C411 C41B H41B 100.7 . . ?
N4B C41B H41B 100.7 . . ?
C42B C41B H41B 100.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 126(2) . . ?
C41B C411 C416 113(2) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F11A C33A F12A 105.9(12) . . ?
F11A C33A C34 113.9(10) . . ?
F12A C33A C34 114.4(10) . . ?
F11A C33A C32 110.6(11) . . ?
F12A C33A C32 108.8(9) . . ?
C34 C33A C32 103.2(10) . . ?
F11B C33B F12B 109(3) . . ?
F11B C33B C32 108(2) . . ?
F12B C33B C32 113(3) . . ?
F11B C33B C34 116(2) . . ?
F12B C33B C34 107(2) . . ?
C32 C33B C34 103.8(18) . . ?

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
C3 N1 C2 C101 68.4(6) . . . . ?
C3 N1 C2 C1 -166.7(5) . . . . ?
C2 N1 C3 O1 -4.2(7) . . . . ?
C2 N1 C3 C4 176.4(4) . . . . ?
O1 C3 C4 C5 166.9(5) . . . . ?
N1 C3 C4 C5 -13.7(8) . . . . ?
O1 C3 C4 S1A -8.0(6) . . . . ?
N1 C3 C4 S1A 171.4(4) . . . . ?
O1 C3 C4 S1B -62.0(10) . . . . ?
N1 C3 C4 S1B 117.4(9) . . . . ?
C7 S1A C4 C5 3.8(5) . . . . ?
C7 S1A C4 C3 179.6(4) . . . . ?
C3 C4 C5 C6 -179.6(5) . . . . ?
S1A C4 C5 C6 -4.6(6) . . . . ?
S1B C4 C5 C6 41.4(7) . . . . ?
C4 C5 C6 C7 3.1(8) . . . . ?
C4 C5 C6 C9 -177.7(5) . . . . ?
C5 C6 C7 C8 177.4(8) . . . . ?
C9 C6 C7 C8 -1.8(13) . . . . ?
C5 C6 C7 S1A -0.1(7) . . . . ?
C9 C6 C7 S1A -179.4(5) . . . . ?
C5 C6 C7 S1B -45.4(9) . . . . ?
C9 C6 C7 S1B 135.4(8) . . . . ?
C4 S1A C7 C6 -2.0(5) . . . . ?
C4 S1A C7 C8 -179.9(6) . . . . ?
C7 C6 C9 C13 -44.0(11) . . . . ?
C5 C6 C9 C13 136.8(7) . . . . ?
C7 C6 C9 C10 137.7(8) . . . . ?
C5 C6 C9 C10 -41.5(9) . . . . ?
C13 C9 C10 F2 -106.8(7) . . . . ?
C6 C9 C10 F2 71.8(9) . . . . ?
C13 C9 C10 F1 133.8(6) . . . . ?
C6 C9 C10 F1 -47.6(9) . . . . ?
C13 C9 C10 C11 14.1(9) . . . . ?
C6 C9 C10 C11 -167.3(6) . . . . ?
F2 C10 C11 F3 -140.3(8) . . . . ?
F1 C10 C11 F3 -25.0(8) . . . . ?
C9 C10 C11 F3 97.2(8) . . . . ?
F2 C10 C11 F4 -19.7(11) . . . . ?
F1 C10 C11 F4 95.6(9) . . . . ?
C9 C10 C11 F4 -142.2(7) . . . . ?
F2 C10 C11 C12 105.0(8) . . . . ?
F1 C10 C11 C12 -139.7(7) . . . . ?
C9 C10 C11 C12 -17.6(9) . . . . ?
F3 C11 C12 F5 22.8(8) . . . . ?
F4 C11 C12 F5 -93.8(8) . . . . ?
C10 C11 C12 F5 140.7(7) . . . . ?
F3 C11 C12 F6 137.8(6) . . . . ?
F4 C11 C12 F6 21.2(8) . . . . ?
C10 C11 C12 F6 -104.3(7) . . . . ?
F3 C11 C12 C13 -103.1(6) . . . . ?
F4 C11 C12 C13 140.3(6) . . . . ?
C10 C11 C12 C13 14.7(8) . . . . ?
C6 C9 C13 C16 -6.1(10) . . . . ?
C10 C9 C13 C16 172.4(6) . . . . ?
C6 C9 C13 C12 177.1(6) . . . . ?
C10 C9 C13 C12 -4.5(8) . . . . ?
F5 C12 C13 C9 -132.3(7) . . . . ?
F6 C12 C13 C9 111.5(6) . . . . ?
C11 C12 C13 C9 -6.8(8) . . . . ?
F5 C12 C13 C16 50.6(10) . . . . ?
F6 C12 C13 C16 -65.6(7) . . . . ?
C11 C12 C13 C16 176.1(6) . . . . ?
C18 S2A C15 C16 -0.9(6) . . . . ?
C18 S2A C15 C14 -178.8(8) . . . . ?
C14 C15 C16 C17 177.2(9) . . . . ?
S2A C15 C16 C17 -0.4(8) . . . . ?
S2B C15 C16 C17 -49.9(8) . . . . ?
C14 C15 C16 C13 -2.9(13) . . . . ?
S2A C15 C16 C13 179.5(5) . . . . ?
S2B C15 C16 C13 130.0(8) . . . . ?
C9 C13 C16 C15 -48.8(10) . . . . ?
C12 C13 C16 C15 127.8(7) . . . . ?
C9 C13 C16 C17 131.2(6) . . . . ?
C12 C13 C16 C17 -52.2(8) . . . . ?
C15 C16 C17 C18 2.1(8) . . . . ?
C13 C16 C17 C18 -177.9(5) . . . . ?
C16 C17 C18 C19 -178.6(6) . . . . ?
C16 C17 C18 S2A -2.8(6) . . . . ?
C16 C17 C18 S2B 43.9(8) . . . . ?
C15 S2A C18 C17 2.1(5) . . . . ?
C15 S2A C18 C19 178.6(5) . . . . ?
C20 N2 C19 O2 -1.0(8) . . . . ?
C20 N2 C19 C18 177.3(5) . . . . ?
C17 C18 C19 O2 177.3(6) . . . . ?
S2A C18 C19 O2 1.6(7) . . . . ?
S2B C18 C19 O2 -55.7(10) . . . . ?
C17 C18 C19 N2 -1.0(9) . . . . ?
S2A C18 C19 N2 -176.7(4) . . . . ?
S2B C18 C19 N2 126.0(8) . . . . ?
C19 N2 C20 C201 103.0(6) . . . . ?
C19 N2 C20 C21 -132.8(5) . . . . ?
N1 C2 C101 C106 33.3(7) . . . . ?
C1 C2 C101 C106 -88.2(7) . . . . ?
N1 C2 C101 C102 -147.8(5) . . . . ?
C1 C2 C101 C102 90.7(6) . . . . ?
C106 C101 C102 C103 -1.6(9) . . . . ?
C2 C101 C102 C103 179.4(6) . . . . ?
C101 C102 C103 C104 -0.4(10) . . . . ?
C102 C103 C104 C105 3.2(11) . . . . ?
C103 C104 C105 C106 -4.0(11) . . . . ?
C102 C101 C106 C105 0.8(9) . . . . ?
C2 C101 C106 C105 179.8(6) . . . . ?
C104 C105 C106 C101 1.9(11) . . . . ?
N2 C20 C201 C206 61.3(6) . . . . ?
C21 C20 C201 C206 -60.7(7) . . . . ?
N2 C20 C201 C202 -119.9(5) . . . . ?
C21 C20 C201 C202 118.1(6) . . . . ?
C206 C201 C202 C203 1.3(8) . . . . ?
C20 C201 C202 C203 -177.5(5) . . . . ?
C201 C202 C203 C204 -1.7(9) . . . . ?
C202 C203 C204 C205 1.4(11) . . . . ?
C203 C204 C205 C206 -0.6(11) . . . . ?
C202 C201 C206 C205 -0.6(8) . . . . ?
C20 C201 C206 C205 178.3(6) . . . . ?
C204 C205 C206 C201 0.2(10) . . . . ?
C25 S3A C28A C27 0.5(4) . . . . ?
C25 S3A C28A C29 179.1(4) . . . . ?
C39 S4A C36A C37 0.4(4) . . . . ?
C39 S4A C36A C35 179.3(4) . . . . ?
C25 S3B C28B C27 11(3) . . . . ?
C25 S3B C28B C36B 140(4) . . . . ?
C25 S3B C28B C29 -98(3) . . . . ?
C27 C28B C36B C37 -45(8) . . . . ?
S3B C28B C36B C37 -170(4) . . . . ?
C29 C28B C36B C37 59(6) . . . . ?
C27 C28B C36B C35 85(4) . . . . ?
S3B C28B C36B C35 -39(4) . . . . ?
C29 C28B C36B C35 -171(3) . . . . ?
C27 C28B C36B S4B -172(3) . . . . ?
S3B C28B C36B S4B 64(5) . . . . ?
C29 C28B C36B S4B -68(4) . . . . ?
C39 S4B C36B C37 -3(3) . . . . ?
C39 S4B C36B C28B 137(4) . . . . ?
C39 S4B C36B C35 -122(2) . . . . ?
C24 N3 C23 C22 -104.3(5) . . . . ?
C24 N3 C23 C301 129.7(4) . . . . ?
C23 N3 C24 O3 10.2(7) . . . . ?
C23 N3 C24 C25 -166.1(4) . . . . ?
O3 C24 C25 C26 -157.5(5) . . . . ?
N3 C24 C25 C26 18.8(7) . . . . ?
O3 C24 C25 S3A 15.5(6) . . . . ?
N3 C24 C25 S3A -168.1(3) . . . . ?
O3 C24 C25 S3B -40.1(8) . . . . ?
N3 C24 C25 S3B 136.3(7) . . . . ?
C28A S3A C25 C26 2.8(4) . . . . ?
C28A S3A C25 C24 -171.5(4) . . . . ?
C24 C25 C26 C27 168.3(4) . . . . ?
S3A C25 C26 C27 -5.3(5) . . . . ?
S3B C25 C26 C27 48.7(8) . . . . ?
C29 C28A C27 C26 178.1(5) . . . . ?
S3A C28A C27 C26 -3.4(5) . . . . ?
C29 C28A C27 C30 -2.5(8) . . . . ?
S3A C28A C27 C30 176.0(4) . . . . ?
C25 C26 C27 C28A 5.7(6) . . . . ?
C25 C26 C27 C30 -173.7(4) . . . . ?
C25 C26 C27 C28B -44(2) . . . . ?
C36B C28B C27 C26 -115(4) . . . . ?
S3B C28B C27 C26 12(3) . . . . ?
C29 C28B C27 C26 136.6(16) . . . . ?
C36B C28B C27 C30 22(5) . . . . ?
S3B C28B C27 C30 150(2) . . . . ?
C29 C28B C27 C30 -86(2) . . . . ?
C28A C27 C30 C34 -54.4(7) . . . . ?
C26 C27 C30 C34 125.0(5) . . . . ?
C28B C27 C30 C34 -6(2) . . . . ?
C28A C27 C30 C31 129.5(5) . . . . ?
C26 C27 C30 C31 -51.1(7) . . . . ?
C28B C27 C30 C31 178(2) . . . . ?
C34 C30 C31 F7A 134.8(10) . . . . ?
C27 C30 C31 F7A -48.6(11) . . . . ?
C34 C30 C31 F8B -135.4(15) . . . . ?
C27 C30 C31 F8B 41.2(16) . . . . ?
C34 C30 C31 F8A -104.6(7) . . . . ?
C27 C30 C31 F8A 72.0(8) . . . . ?
C34 C30 C31 C32 5.8(6) . . . . ?
C27 C30 C31 C32 -177.5(4) . . . . ?
C34 C30 C31 F7B 116.7(12) . . . . ?
C27 C30 C31 F7B -66.7(12) . . . . ?
F8B C31 C32 F10B 31(2) . . . . ?
C30 C31 C32 F10B -106.7(12) . . . . ?
F7B C31 C32 F10B 143.6(15) . . . . ?
F8B C31 C32 F9B -83(2) . . . . ?
C30 C31 C32 F9B 138.8(11) . . . . ?
F7B C31 C32 F9B 29.1(15) . . . . ?
F7A C31 C32 F10A 87.3(11) . . . . ?
F8A C31 C32 F10A -29.2(11) . . . . ?
C30 C31 C32 F10A -143.4(7) . . . . ?
F7A C31 C32 F9A -33.1(10) . . . . ?
F8A C31 C32 F9A -149.6(10) . . . . ?
C30 C31 C32 F9A 96.2(7) . . . . ?
F8B C31 C32 C33B 146(2) . . . . ?
C30 C31 C32 C33B 7.8(14) . . . . ?
F7B C31 C32 C33B -101.8(17) . . . . ?
F7A C31 C32 C33A -145.2(10) . . . . ?
F8A C31 C32 C33A 98.3(10) . . . . ?
C30 C31 C32 C33A -15.9(8) . . . . ?
C27 C30 C34 C37 0.6(8) . . . . ?
C31 C30 C34 C37 177.2(5) . . . . ?
C27 C30 C34 C33A -169.1(7) . . . . ?
C31 C30 C34 C33A 7.4(8) . . . . ?
C27 C30 C34 C33B 166.5(13) . . . . ?
C31 C30 C34 C33B -17.0(13) . . . . ?
C28B C36B C37 C38 -109(5) . . . . ?
C35 C36B C37 C38 129(3) . . . . ?
S4B C36B C37 C38 24(4) . . . . ?
C28B C36B C37 C34 36(6) . . . . ?
C35 C36B C37 C34 -87(4) . . . . ?
S4B C36B C37 C34 168.0(18) . . . . ?
C35 C36A C37 C38 179.6(5) . . . . ?
S4A C36A C37 C38 -1.7(6) . . . . ?
C35 C36A C37 C34 0.6(9) . . . . ?
S4A C36A C37 C34 179.3(4) . . . . ?
C30 C34 C37 C36B -14(3) . . . . ?
C30 C34 C37 C38 129.8(6) . . . . ?
C33A C34 C37 C38 -61.2(9) . . . . ?
C33B C34 C37 C38 -34.7(16) . . . . ?
C30 C34 C37 C36A -51.3(8) . . . . ?
C36B C37 C38 C39 -42(3) . . . . ?
C36A C37 C38 C39 2.5(6) . . . . ?
C34 C37 C38 C39 -178.5(5) . . . . ?
C37 C38 C39 C40B -171.5(12) . . . . ?
C37 C38 C39 C40A 175.6(5) . . . . ?
C37 C38 C39 S4A -2.2(6) . . . . ?
C37 C38 C39 S4B 30.0(7) . . . . ?
C36A S4A C39 C38 1.0(4) . . . . ?
N3 C23 C301 C306 118.0(5) . . . . ?
C22 C23 C301 C306 -5.1(7) . . . . ?
N3 C23 C301 C302 -56.5(6) . . . . ?
C22 C23 C301 C302 -179.6(5) . . . . ?
C306 C301 C302 C303 0.3(9) . . . . ?
C23 C301 C302 C303 175.0(6) . . . . ?
C301 C302 C303 C304 -0.9(11) . . . . ?
C302 C303 C304 C305 1.4(12) . . . . ?
C303 C304 C305 C306 -1.3(11) . . . . ?
C302 C301 C306 C305 -0.2(8) . . . . ?
C23 C301 C306 C305 -174.7(5) . . . . ?
C304 C305 C306 C301 0.7(9) . . . . ?
C41A N4A C40A O4A -2.0(11) . . . . ?
C41A N4A C40A C39 179.6(6) . . . . ?
C38 C39 C40A O4A -174.4(5) . . . . ?
C38 C39 C40A N4A 4.2(9) . . . . ?
C40A N4A C41A C42A -87.5(10) . . . . ?
C40A N4A C41A C401 151.8(7) . . . . ?
N4A C41A C401 C402 -77.0(7) . . . . ?
C42A C41A C401 C402 163.7(9) . . . . ?
N4A C41A C401 C406 102.1(6) . . . . ?
C42A C41A C401 C406 -17.2(11) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 179.1(7) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 -179.0(7) . . . . ?
C38 C39 C40B O4B -179.6(11) . . . . ?
C38 C39 C40B N4B 1.6(19) . . . . ?
C41B N4B C40B O4B 8(2) . . . . ?
C41B N4B C40B C39 -173.4(14) . . . . ?
C40B N4B C41B C411 98(2) . . . . ?
C40B N4B C41B C42B -115.1(18) . . . . ?
N4B C41B C411 C412 20(3) . . . . ?
C42B C41B C411 C412 -120(2) . . . . ?
N4B C41B C411 C416 -169.1(15) . . . . ?
C42B C41B C411 C416 51(3) . . . . ?
C41B C411 C412 C413 171(3) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -172(3) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C30 C34 C33A F11A -137.0(11) . . . . ?
C37 C34 C33A F11A 52.2(14) . . . . ?
C30 C34 C33A F12A 101.0(10) . . . . ?
C37 C34 C33A F12A -69.9(11) . . . . ?
C30 C34 C33A C32 -17.0(9) . . . . ?
C37 C34 C33A C32 172.1(6) . . . . ?
F10A C32 C33A F11A -87.0(12) . . . . ?
F9A C32 C33A F11A 29.2(14) . . . . ?
C31 C32 C33A F11A 141.7(10) . . . . ?
F10A C32 C33A F12A 29.0(12) . . . . ?
F9A C32 C33A F12A 145.1(9) . . . . ?
C31 C32 C33A F12A -102.3(10) . . . . ?
F10A C32 C33A C34 150.8(8) . . . . ?
F9A C32 C33A C34 -93.0(9) . . . . ?
C31 C32 C33A C34 19.5(9) . . . . ?
F10B C32 C33B F11B -146(2) . . . . ?
F9B C32 C33B F11B -22(3) . . . . ?
C31 C32 C33B F11B 107(2) . . . . ?
F10B C32 C33B F12B -25(3) . . . . ?
F9B C32 C33B F12B 99(2) . . . . ?
C31 C32 C33B F12B -133(2) . . . . ?
F10B C32 C33B C34 91(2) . . . . ?
F9B C32 C33B C34 -145.2(15) . . . . ?
C31 C32 C33B C34 -17(2) . . . . ?
C30 C34 C33B F11B -97(3) . . . . ?
C37 C34 C33B F11B 70(3) . . . . ?
C30 C34 C33B F12B 141(2) . . . . ?
C37 C34 C33B F12B -51(3) . . . . ?
C30 C34 C33B C32 21(2) . . . . ?
C37 C34 C33B C32 -171.5(11) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.049


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1cRR_1
_database_code_depnum_ccdc_archive 'CCDC 1961657'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimoto'
;Department of Materials Chemistry Faculty of Science and Technology, Ryukoku University
Japan
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0042 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0022 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0482 0.0440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   13.253(3)
_cell_length_b                   13.253(3)
_cell_length_c                   19.0733(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3350.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    75389
_cell_measurement_theta_min      0.923
_cell_measurement_theta_max      16.086

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4268
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            75389
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.923
_diffrn_reflns_theta_max         16.086
_diffrn_reflns_theta_full        14.838
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7686
_reflns_number_gt                6737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1939P)²+0.7201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7686
_refine_ls_number_parameters     420
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.2797
_refine_ls_wR_factor_gt          0.2700
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70621(16) 0.66793(14) 0.33885(8) 0.0693(5) Uani 1 1 d . . . . .
S2 S 0.87711(18) 0.87538(14) 0.36395(9) 0.0728(5) Uani 1 1 d . . . . .
O1 O 0.5800(5) 0.5079(4) 0.2798(2) 0.0709(13) Uani 1 1 d . . . . .
O2 O 0.9819(4) 1.0642(4) 0.3484(2) 0.0660(12) Uani 1 1 d . . . . .
N1 N 0.5169(5) 0.4465(5) 0.3793(3) 0.0652(14) Uani 1 1 d . . . . .
H1 H 0.5192 0.4485 0.4254 0.078 Uiso 1 1 calc R U . . .
N2 N 1.0340(4) 1.0903(4) 0.4583(3) 0.0597(12) Uani 1 1 d . . . . .
H2 H 1.0344 1.0689 0.5020 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3436(9) 0.3844(14) 0.3822(8) 0.120(4) Uani 1 1 d . . . . .
H1A H 0.3434 0.3407 0.4236 0.180 Uiso 1 1 calc R U . . .
H1B H 0.2897 0.3635 0.3502 0.180 Uiso 1 1 calc R U . . .
H1C H 0.3324 0.4545 0.3966 0.180 Uiso 1 1 calc R U . . .
C2 C 0.4435(7) 0.3761(6) 0.3457(4) 0.0746(19) Uani 1 1 d . . . . .
H2A H 0.4337 0.3990 0.2962 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5775(5) 0.5048(5) 0.3447(3) 0.0566(13) Uani 1 1 d . . . . .
C4 C 0.6444(5) 0.5725(5) 0.3847(3) 0.0588(13) Uani 1 1 d . . . . .
C5 C 0.6652(5) 0.5724(5) 0.4536(3) 0.0575(13) Uani 1 1 d . . . . .
H5 H 0.6368 0.5248 0.4851 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7327(6) 0.6488(6) 0.4754(4) 0.0648(16) Uani 1 1 d . . . . .
C7 C 0.7455(6) 0.7302(5) 0.4206(3) 0.0625(15) Uani 1 1 d . . . . .
C8 C 0.6700(7) 0.8140(6) 0.4374(4) 0.0746(18) Uani 1 1 d . . . . .
H8A H 0.6012 0.7879 0.4327 0.112 Uiso 1 1 calc R U . . .
H8B H 0.6797 0.8703 0.4047 0.112 Uiso 1 1 calc R U . . .
H8C H 0.6807 0.8377 0.4855 0.112 Uiso 1 1 calc R U . . .
C9 C 0.7788(6) 0.6646(6) 0.5368(4) 0.0677(18) Uani 1 1 d . . . . .
C11 C 0.8170(9) 0.6715(9) 0.6586(5) 0.094(3) Uani 1 1 d . . . . .
C12 C 0.8706(8) 0.7577(7) 0.6234(5) 0.089(3) Uani 1 1 d . . . . .
C13 C 0.8448(7) 0.7493(6) 0.5482(4) 0.0719(19) Uani 1 1 d . . . . .
C14 C 0.9292(7) 0.6848(7) 0.3997(6) 0.087(2) Uani 1 1 d . . . . .
H14A H 0.9982 0.7103 0.4047 0.130 Uiso 1 1 calc R U . . .
H14B H 0.9171 0.6660 0.3508 0.130 Uiso 1 1 calc R U . . .
H14C H 0.9201 0.6255 0.4298 0.130 Uiso 1 1 calc R U . . .
C15 C 0.8554(6) 0.7659(5) 0.4212(4) 0.0649(15) Uani 1 1 d . . . . .
C16 C 0.8821(6) 0.8035(5) 0.4945(4) 0.0634(15) Uani 1 1 d . . . . .
C17 C 0.9370(6) 0.8945(5) 0.4932(3) 0.0607(14) Uani 1 1 d . . . . .
H17 H 0.9682 0.9224 0.5337 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9415(6) 0.9384(5) 0.4301(3) 0.0619(14) Uani 1 1 d . . . . .
C19 C 0.9862(6) 1.0380(5) 0.4099(3) 0.0598(14) Uani 1 1 d . . . . .
C20 C 1.0866(6) 1.1840(6) 0.4399(4) 0.0667(16) Uani 1 1 d . . . . .
H20 H 1.1336 1.1689 0.4002 0.080 Uiso 1 1 calc R U . . .
C21 C 1.1507(9) 1.2134(9) 0.5039(6) 0.101(3) Uani 1 1 d . . . . .
H21A H 1.1090 1.2103 0.5463 0.152 Uiso 1 1 calc R U . . .
H21B H 1.1765 1.2821 0.4978 0.152 Uiso 1 1 calc R U . . .
H21C H 1.2075 1.1664 0.5085 0.152 Uiso 1 1 calc R U . . .
C101 C 0.4845(6) 0.2695(4) 0.3433(4) 0.088(2) Uani 1 1 d G . . . .
C102 C 0.4717(7) 0.2120(6) 0.2829(4) 0.105(3) Uani 1 1 d G . . . .
H102 H 0.4411 0.2410 0.2426 0.125 Uiso 1 1 calc R U . . .
C103 C 0.5037(9) 0.1121(6) 0.2816(6) 0.143(7) Uani 1 1 d G . . . .
H103 H 0.4949 0.0728 0.2404 0.171 Uiso 1 1 calc R U . . .
C104 C 0.5484(11) 0.0697(5) 0.3405(7) 0.178(10) Uani 1 1 d G . . . .
H104 H 0.5703 0.0015 0.3396 0.214 Uiso 1 1 calc R U . . .
C105 C 0.5612(12) 0.1272(7) 0.4009(6) 0.171(9) Uani 1 1 d G . . . .
H105 H 0.5918 0.0982 0.4411 0.205 Uiso 1 1 calc R U . . .
C106 C 0.5292(9) 0.2271(6) 0.4022(4) 0.130(5) Uani 1 1 d G . . . .
H106 H 0.5380 0.2663 0.4434 0.156 Uiso 1 1 calc R U . . .
C201 C 1.0129(6) 1.2631(5) 0.4152(4) 0.0686(17) Uani 1 1 d . . . . .
C202 C 0.9259(9) 1.2856(8) 0.4523(6) 0.105(4) Uani 1 1 d . . . . .
H202 H 0.9112 1.2494 0.4940 0.126 Uiso 1 1 calc R U . . .
C203 C 0.8604(11) 1.3593(12) 0.4298(8) 0.130(6) Uani 1 1 d . . . . .
H203 H 0.8007 1.3735 0.4556 0.156 Uiso 1 1 calc R U . . .
C204 C 0.8815(10) 1.4107(7) 0.3711(7) 0.102(3) Uani 1 1 d . . . . .
H204 H 0.8383 1.4643 0.3571 0.123 Uiso 1 1 calc R U . . .
C205 C 0.9614(11) 1.3886(8) 0.3321(7) 0.111(4) Uani 1 1 d . . . . .
H205 H 0.9708 1.4203 0.2879 0.134 Uiso 1 1 calc R U . . .
C206 C 1.0325(9) 1.3173(8) 0.3570(6) 0.096(3) Uani 1 1 d . . . . .
H206 H 1.0942 1.3077 0.3326 0.115 Uiso 1 1 calc R U . . .
F1A F 0.6777(12) 0.5712(13) 0.6154(8) 0.099(3) Uani 0.509(12) 1 d . . P A 1
F2A F 0.8347(11) 0.5197(9) 0.6022(6) 0.099(3) Uani 0.509(12) 1 d . . P A 1
F3A F 0.7293(11) 0.7315(9) 0.6779(6) 0.099(3) Uani 0.509(12) 1 d . . P A 1
F4A F 0.8475(13) 0.6303(10) 0.7136(7) 0.099(3) Uani 0.509(12) 1 d . . P A 1
F5A F 0.8750(12) 0.8440(10) 0.6479(5) 0.081(3) Uani 0.509(12) 1 d . . P A 1
F6A F 0.9740(9) 0.7234(15) 0.6362(6) 0.102(5) Uani 0.509(12) 1 d . . P A 1
C10A C 0.7825(16) 0.601(2) 0.6001(15) 0.067(4) Uani 0.509(12) 1 d . . P A 1
F1B F 0.6515(16) 0.6385(17) 0.6302(8) 0.134(4) Uani 0.491(12) 1 d . . P A 2
F2B F 0.7146(18) 0.5388(17) 0.6131(9) 0.134(4) Uani 0.491(12) 1 d . . P A 2
F3B F 0.7898(17) 0.6750(17) 0.7260(8) 0.134(4) Uani 0.491(12) 1 d . . P A 2
F4B F 0.9094(16) 0.6070(15) 0.6626(7) 0.134(4) Uani 0.491(12) 1 d . . P A 2
F5B F 0.798(2) 0.8348(15) 0.6552(8) 0.129(7) Uani 0.491(12) 1 d . . P A 2
F6B F 0.9413(13) 0.7956(12) 0.6465(7) 0.093(4) Uani 0.491(12) 1 d . . P A 2
C10B C 0.7468(16) 0.621(3) 0.6082(16) 0.067(4) Uani 0.491(12) 1 d . . P A 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
S1 C4 1.742(7) . ?
S1 C7 1.839(7) . ?
S2 C18 1.738(7) . ?
S2 C15 1.838(6) . ?
O1 C3 1.238(8) . ?
O2 C19 1.225(8) . ?
N1 C3 1.295(9) . ?
N1 C2 1.493(9) . ?
N1 H1 0.8800 . ?
N2 C19 1.317(9) . ?
N2 C20 1.467(9) . ?
N2 H2 0.8800 . ?
C1 C2 1.501(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.515(10) . ?
C2 H2A 1.0000 . ?
C3 C4 1.474(10) . ?
C4 C5 1.342(9) . ?
C5 C6 1.414(10) . ?
C5 H5 0.9500 . ?
C6 C9 1.337(9) . ?
C6 C7 1.512(8) . ?
C7 C8 1.529(11) . ?
C7 C15 1.531(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.439(10) . ?
C9 C10A 1.48(3) . ?
C9 C10B 1.54(3) . ?
C11 F4A 1.250(16) . ?
C11 F3B 1.33(2) . ?
C11 F3A 1.456(19) . ?
C11 C10B 1.49(3) . ?
C11 F4B 1.50(3) . ?
C11 C12 1.505(12) . ?
C11 C10A 1.53(3) . ?
C12 F6B 1.150(15) . ?
C12 F5A 1.236(16) . ?
C12 F6A 1.464(18) . ?
C12 C13 1.479(10) . ?
C12 F5B 1.53(2) . ?
C13 C16 1.347(10) . ?
C14 C15 1.509(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(10) . ?
C16 C17 1.409(10) . ?
C17 C18 1.338(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.498(9) . ?
C20 C201 1.508(12) . ?
C20 C21 1.538(13) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.347(12) . ?
C201 C202 1.385(12) . ?
C202 C203 1.376(16) . ?
C202 H202 0.9500 . ?
C203 C204 1.340(17) . ?
C203 H203 0.9500 . ?
C204 C205 1.327(17) . ?
C204 H204 0.9500 . ?
C205 C206 1.417(16) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
F1A C10A 1.47(3) . ?
F2A C10A 1.28(3) . ?
F1B C10B 1.35(3) . ?
F1B F2B 1.60(3) . ?
F2B C10B 1.18(4) . ?

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
C4 S1 C7 92.0(3) . . ?
C18 S2 C15 91.4(3) . . ?
C3 N1 C2 123.8(6) . . ?
C3 N1 H1 118.1 . . ?
C2 N1 H1 118.1 . . ?
C19 N2 C20 120.4(6) . . ?
C19 N2 H2 119.8 . . ?
C20 N2 H2 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 109.3(8) . . ?
N1 C2 C101 111.3(7) . . ?
C1 C2 C101 113.5(9) . . ?
N1 C2 H2A 107.5 . . ?
C1 C2 H2A 107.5 . . ?
C101 C2 H2A 107.5 . . ?
O1 C3 N1 123.2(6) . . ?
O1 C3 C4 118.7(6) . . ?
N1 C3 C4 118.1(6) . . ?
C5 C4 C3 129.0(6) . . ?
C5 C4 S1 113.3(5) . . ?
C3 C4 S1 117.7(4) . . ?
C4 C5 C6 114.7(6) . . ?
C4 C5 H5 122.6 . . ?
C6 C5 H5 122.6 . . ?
C9 C6 C5 131.3(6) . . ?
C9 C6 C7 116.3(6) . . ?
C5 C6 C7 112.2(6) . . ?
C6 C7 C8 107.4(6) . . ?
C6 C7 C15 108.8(5) . . ?
C8 C7 C15 113.4(6) . . ?
C6 C7 S1 103.6(5) . . ?
C8 C7 S1 108.5(5) . . ?
C15 C7 S1 114.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C13 122.2(6) . . ?
C6 C9 C10A 129.9(13) . . ?
C13 C9 C10A 107.7(13) . . ?
C6 C9 C10B 126.2(12) . . ?
C13 C9 C10B 108.9(13) . . ?
F4A C11 F3A 106.5(12) . . ?
F3B C11 C10B 117.9(14) . . ?
F3B C11 F4B 101.1(14) . . ?
C10B C11 F4B 106.8(14) . . ?
F4A C11 C12 123.6(10) . . ?
F3B C11 C12 122.1(12) . . ?
F3A C11 C12 94.3(10) . . ?
C10B C11 C12 110.1(13) . . ?
F4B C11 C12 94.0(9) . . ?
F4A C11 C10A 116.2(15) . . ?
F3A C11 C10A 106.4(11) . . ?
C12 C11 C10A 106.4(12) . . ?
F5A C12 F6A 100.4(12) . . ?
F6B C12 C13 126.4(11) . . ?
F5A C12 C13 116.6(9) . . ?
F6A C12 C13 110.8(10) . . ?
F6B C12 C11 123.1(10) . . ?
F5A C12 C11 123.8(11) . . ?
F6A C12 C11 97.5(9) . . ?
C13 C12 C11 105.4(6) . . ?
F6B C12 F5B 93.9(14) . . ?
C13 C12 F5B 106.9(10) . . ?
C11 C12 F5B 92.0(12) . . ?
C16 C13 C9 121.6(6) . . ?
C16 C13 C12 127.8(7) . . ?
C9 C13 C12 110.3(6) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C16 109.3(7) . . ?
C14 C15 C7 113.2(6) . . ?
C16 C15 C7 109.1(6) . . ?
C14 C15 S2 107.5(6) . . ?
C16 C15 S2 104.5(5) . . ?
C7 C15 S2 112.8(5) . . ?
C13 C16 C17 131.3(7) . . ?
C13 C16 C15 116.0(6) . . ?
C17 C16 C15 112.6(6) . . ?
C18 C17 C16 114.2(6) . . ?
C18 C17 H17 122.9 . . ?
C16 C17 H17 122.9 . . ?
C17 C18 C19 129.2(6) . . ?
C17 C18 S2 115.0(5) . . ?
C19 C18 S2 115.5(5) . . ?
O2 C19 N2 123.1(6) . . ?
O2 C19 C18 118.5(6) . . ?
N2 C19 C18 118.3(6) . . ?
N2 C20 C201 110.8(6) . . ?
N2 C20 C21 106.6(6) . . ?
C201 C20 C21 115.4(8) . . ?
N2 C20 H20 107.9 . . ?
C201 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C2 119.5(6) . . ?
C106 C101 C2 120.4(6) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C206 C201 C202 117.8(9) . . ?
C206 C201 C20 120.2(7) . . ?
C202 C201 C20 122.0(7) . . ?
C203 C202 C201 121.3(9) . . ?
C203 C202 H202 119.4 . . ?
C201 C202 H202 119.4 . . ?
C204 C203 C202 119.3(10) . . ?
C204 C203 H203 120.3 . . ?
C202 C203 H203 120.3 . . ?
C205 C204 C203 121.5(10) . . ?
C205 C204 H204 119.3 . . ?
C203 C204 H204 119.3 . . ?
C204 C205 C206 119.4(10) . . ?
C204 C205 H205 120.3 . . ?
C206 C205 H205 120.3 . . ?
C201 C206 C205 120.3(9) . . ?
C201 C206 H206 119.9 . . ?
C205 C206 H206 119.9 . . ?
F2A C10A F1A 106(2) . . ?
F2A C10A C9 122(2) . . ?
F1A C10A C9 106.5(16) . . ?
F2A C10A C11 109.3(19) . . ?
F1A C10A C11 107.4(18) . . ?
C9 C10A C11 104.7(19) . . ?
C10B F1B F2B 46.2(17) . . ?
C10B F2B F1B 55.8(16) . . ?
F2B C10B F1B 78(2) . . ?
F2B C10B C11 126(2) . . ?
F1B C10B C11 108(2) . . ?
F2B C10B C9 121(3) . . ?
F1B C10B C9 118(2) . . ?
C11 C10B C9 103.5(17) . . ?

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
C3 N1 C2 C1 -135.2(10) . . . . ?
C3 N1 C2 C101 98.7(8) . . . . ?
C2 N1 C3 O1 0.2(11) . . . . ?
C2 N1 C3 C4 178.5(6) . . . . ?
O1 C3 C4 C5 -169.4(7) . . . . ?
N1 C3 C4 C5 12.2(10) . . . . ?
O1 C3 C4 S1 11.3(8) . . . . ?
N1 C3 C4 S1 -167.1(5) . . . . ?
C7 S1 C4 C5 -11.2(6) . . . . ?
C7 S1 C4 C3 168.3(5) . . . . ?
C3 C4 C5 C6 -179.5(7) . . . . ?
S1 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C9 -171.2(9) . . . . ?
C4 C5 C6 C7 15.0(10) . . . . ?
C9 C6 C7 C8 -81.3(9) . . . . ?
C5 C6 C7 C8 93.6(8) . . . . ?
C9 C6 C7 C15 41.8(10) . . . . ?
C5 C6 C7 C15 -143.3(6) . . . . ?
C9 C6 C7 S1 164.0(7) . . . . ?
C5 C6 C7 S1 -21.2(8) . . . . ?
C4 S1 C7 C6 17.6(5) . . . . ?
C4 S1 C7 C8 -96.3(5) . . . . ?
C4 S1 C7 C15 135.9(5) . . . . ?
C5 C6 C9 C13 -179.3(9) . . . . ?
C7 C6 C9 C13 -5.6(13) . . . . ?
C5 C6 C9 C10A 7(2) . . . . ?
C7 C6 C9 C10A -179.1(13) . . . . ?
C5 C6 C9 C10B -20(2) . . . . ?
C7 C6 C9 C10B 153.7(14) . . . . ?
F3B C11 C12 F6B 50(2) . . . . ?
C10B C11 C12 F6B -164.9(19) . . . . ?
F4B C11 C12 F6B -55.4(18) . . . . ?
F4A C11 C12 F5A -70(2) . . . . ?
F3A C11 C12 F5A 43.1(14) . . . . ?
C10A C11 C12 F5A 151.6(15) . . . . ?
F4A C11 C12 F6A 37.9(18) . . . . ?
F3A C11 C12 F6A 151.0(10) . . . . ?
C10A C11 C12 F6A -100.5(14) . . . . ?
F4A C11 C12 C13 152.0(15) . . . . ?
F3B C11 C12 C13 -153.7(16) . . . . ?
F3A C11 C12 C13 -94.9(10) . . . . ?
C10B C11 C12 C13 -8.9(17) . . . . ?
F4B C11 C12 C13 100.6(10) . . . . ?
C10A C11 C12 C13 13.6(15) . . . . ?
F3B C11 C12 F5B -45.6(18) . . . . ?
C10B C11 C12 F5B 99.2(16) . . . . ?
F4B C11 C12 F5B -151.3(10) . . . . ?
C6 C9 C13 C16 -15.6(14) . . . . ?
C10A C9 C13 C16 159.1(12) . . . . ?
C10B C9 C13 C16 -178.1(12) . . . . ?
C6 C9 C13 C12 170.1(9) . . . . ?
C10A C9 C13 C12 -15.1(14) . . . . ?
C10B C9 C13 C12 7.6(14) . . . . ?
F6B C12 C13 C16 -18(2) . . . . ?
F5A C12 C13 C16 45.3(18) . . . . ?
F6A C12 C13 C16 -68.7(14) . . . . ?
C11 C12 C13 C16 -173.2(10) . . . . ?
F5B C12 C13 C16 89.8(15) . . . . ?
F6B C12 C13 C9 155.5(15) . . . . ?
F5A C12 C13 C9 -140.9(12) . . . . ?
F6A C12 C13 C9 105.1(11) . . . . ?
C11 C12 C13 C9 0.6(13) . . . . ?
F5B C12 C13 C9 -96.4(13) . . . . ?
C6 C7 C15 C14 64.5(9) . . . . ?
C8 C7 C15 C14 -176.0(7) . . . . ?
S1 C7 C15 C14 -50.8(8) . . . . ?
C6 C7 C15 C16 -57.5(8) . . . . ?
C8 C7 C15 C16 61.9(7) . . . . ?
S1 C7 C15 C16 -172.8(5) . . . . ?
C6 C7 C15 S2 -173.2(5) . . . . ?
C8 C7 C15 S2 -53.7(7) . . . . ?
S1 C7 C15 S2 71.6(6) . . . . ?
C18 S2 C15 C14 -103.0(6) . . . . ?
C18 S2 C15 C16 13.1(6) . . . . ?
C18 S2 C15 C7 131.5(6) . . . . ?
C9 C13 C16 C17 171.5(8) . . . . ?
C12 C13 C16 C17 -15.4(17) . . . . ?
C9 C13 C16 C15 -3.6(12) . . . . ?
C12 C13 C16 C15 169.6(10) . . . . ?
C14 C15 C16 C13 -84.5(9) . . . . ?
C7 C15 C16 C13 39.8(9) . . . . ?
S2 C15 C16 C13 160.7(6) . . . . ?
C14 C15 C16 C17 99.5(8) . . . . ?
C7 C15 C16 C17 -136.2(6) . . . . ?
S2 C15 C16 C17 -15.3(8) . . . . ?
C13 C16 C17 C18 -165.2(9) . . . . ?
C15 C16 C17 C18 10.0(10) . . . . ?
C16 C17 C18 C19 175.2(7) . . . . ?
C16 C17 C18 S2 1.1(9) . . . . ?
C15 S2 C18 C17 -9.1(7) . . . . ?
C15 S2 C18 C19 175.9(6) . . . . ?
C20 N2 C19 O2 -0.9(11) . . . . ?
C20 N2 C19 C18 174.7(6) . . . . ?
C17 C18 C19 O2 -179.8(8) . . . . ?
S2 C18 C19 O2 -5.7(9) . . . . ?
C17 C18 C19 N2 4.4(12) . . . . ?
S2 C18 C19 N2 178.5(5) . . . . ?
C19 N2 C20 C201 64.8(8) . . . . ?
C19 N2 C20 C21 -168.9(8) . . . . ?
N1 C2 C101 C102 -137.6(7) . . . . ?
C1 C2 C101 C102 98.7(9) . . . . ?
N1 C2 C101 C106 46.2(9) . . . . ?
C1 C2 C101 C106 -77.6(9) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C2 C101 C102 C103 -176.2(8) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C2 C101 C106 C105 176.2(8) . . . . ?
N2 C20 C201 C206 -134.1(9) . . . . ?
C21 C20 C201 C206 104.7(10) . . . . ?
N2 C20 C201 C202 48.5(11) . . . . ?
C21 C20 C201 C202 -72.7(12) . . . . ?
C206 C201 C202 C203 1(2) . . . . ?
C20 C201 C202 C203 178.8(14) . . . . ?
C201 C202 C203 C204 0(3) . . . . ?
C202 C203 C204 C205 4(3) . . . . ?
C203 C204 C205 C206 -8(2) . . . . ?
C202 C201 C206 C205 -5.2(18) . . . . ?
C20 C201 C206 C205 177.3(11) . . . . ?
C204 C205 C206 C201 8(2) . . . . ?
C6 C9 C10A F2A 73(2) . . . . ?
C13 C9 C10A F2A -101(2) . . . . ?
C6 C9 C10A F1A -49(3) . . . . ?
C13 C9 C10A F1A 136.6(17) . . . . ?
C6 C9 C10A C11 -162.8(11) . . . . ?
C13 C9 C10A C11 22.9(15) . . . . ?
F4A C11 C10A F2A -32(2) . . . . ?
F3A C11 C10A F2A -150.8(15) . . . . ?
C12 C11 C10A F2A 109.6(18) . . . . ?
F4A C11 C10A F1A 83(2) . . . . ?
F3A C11 C10A F1A -35.7(19) . . . . ?
C12 C11 C10A F1A -135.4(16) . . . . ?
F4A C11 C10A C9 -164.4(13) . . . . ?
F3A C11 C10A C9 77.2(13) . . . . ?
C12 C11 C10A C9 -22.4(16) . . . . ?
F1B F2B C10B C11 104(3) . . . . ?
F1B F2B C10B C9 -116(2) . . . . ?
F2B F1B C10B C11 -124(3) . . . . ?
F2B F1B C10B C9 119(3) . . . . ?
F3B C11 C10B F2B -54(4) . . . . ?
F4B C11 C10B F2B 58(3) . . . . ?
C12 C11 C10B F2B 159(3) . . . . ?
F3B C11 C10B F1B 34(3) . . . . ?
F4B C11 C10B F1B 146.3(18) . . . . ?
C12 C11 C10B F1B -113(2) . . . . ?
F3B C11 C10B C9 159.5(16) . . . . ?
F4B C11 C10B C9 -87.8(16) . . . . ?
C12 C11 C10B C9 13(2) . . . . ?
C6 C9 C10B F2B 38(3) . . . . ?
C13 C9 C10B F2B -161(2) . . . . ?
C6 C9 C10B F1B -55(3) . . . . ?
C13 C9 C10B F1B 107(2) . . . . ?
C6 C9 C10B C11 -174.2(11) . . . . ?
C13 C9 C10B C11 -12.5(18) . . . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_1oRR_MeOH_36_173K
_database_code_depnum_ccdc_archive 'CCDC 1938363'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3660(5)
_cell_length_b                   14.6509(6)
_cell_length_c                   19.3318(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.695(8)
_cell_angle_gamma                90
_cell_volume                     3354.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    76319
_cell_measurement_theta_min      0.657
_cell_measurement_theta_max      16.004

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            76319
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.657
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15247
_reflns_number_gt                13926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1256P)²+1.0127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15247
_refine_ls_number_parameters     835
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80724(12) 1.20640(9) 0.41769(8) 0.0645(4) Uani 1 1 d . . . . .
S2 S 0.63856(15) 1.24920(13) 0.66195(9) 0.0799(5) Uani 1 1 d . . . . .
O1 O 0.7092(3) 1.1587(2) 0.2663(2) 0.0535(8) Uani 1 1 d . . . . .
O2 O 0.7494(3) 1.2152(2) 0.8158(2) 0.0607(9) Uani 1 1 d . . . . .
N1 N 0.5836(3) 1.2734(2) 0.23389(19) 0.0424(7) Uani 1 1 d . . . . .
H1 H 0.5523 1.3218 0.2471 0.051 Uiso 1 1 calc R U . . .
N2 N 0.8705(3) 1.3343(3) 0.8373(2) 0.0507(9) Uani 1 1 d . . . . .
H2 H 0.8970 1.3812 0.8189 0.061 Uiso 1 1 calc R U . . .
C1 C 0.4685(6) 1.3125(4) 0.1134(3) 0.0668(15) Uani 1 1 d . . . . .
H1A H 0.4031 1.3237 0.1313 0.100 Uiso 1 1 calc R U . . .
H1B H 0.4426 1.2917 0.0632 0.100 Uiso 1 1 calc R U . . .
H1C H 0.5117 1.3691 0.1161 0.100 Uiso 1 1 calc R U . . .
C2 C 0.5434(4) 1.2394(3) 0.1598(2) 0.0478(9) Uani 1 1 d . . . . .
H2A H 0.6107 1.2311 0.1415 0.057 Uiso 1 1 calc R U . . .
C3 C 0.6676(4) 1.2307(3) 0.2810(2) 0.0431(8) Uani 1 1 d . . . . .
C4 C 0.7112(4) 1.2704(3) 0.3538(3) 0.0497(10) Uani 1 1 d . . . . .
C5 C 0.6945(4) 1.3541(3) 0.3796(2) 0.0457(9) Uani 1 1 d . . . . .
H5 H 0.6489 1.4004 0.3512 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7538(5) 1.3640(3) 0.4542(2) 0.0536(11) Uani 1 1 d . . . . .
C7 C 0.8193(5) 1.2897(4) 0.4831(3) 0.0645(14) Uani 1 1 d . . . . .
C8 C 0.8983(7) 1.2722(5) 0.5555(4) 0.085(2) Uani 1 1 d . . . . .
H8A H 0.9190 1.3302 0.5812 0.128 Uiso 1 1 calc R U . . .
H8B H 0.9665 1.2423 0.5503 0.128 Uiso 1 1 calc R U . . .
H8C H 0.8619 1.2326 0.5830 0.128 Uiso 1 1 calc R U . . .
C9 C 0.7446(5) 1.4480(3) 0.4937(3) 0.0572(12) Uani 1 1 d . . . . .
C10 C 0.7449(9) 1.5380(4) 0.4586(3) 0.091(3) Uani 1 1 d . . . . .
C11 C 0.7604(8) 1.6098(4) 0.5188(3) 0.0779(19) Uani 1 1 d . . . . .
C12 C 0.7290(7) 1.5582(4) 0.5789(3) 0.0787(19) Uani 1 1 d . . . . .
C13 C 0.7310(5) 1.4588(3) 0.5599(3) 0.0554(11) Uani 1 1 d . . . . .
C14 C 0.5507(7) 1.3029(8) 0.5197(4) 0.098(3) Uani 1 1 d . . . . .
H14A H 0.5330 1.3609 0.4936 0.147 Uiso 1 1 calc R U . . .
H14B H 0.4817 1.2770 0.5269 0.147 Uiso 1 1 calc R U . . .
H14C H 0.5823 1.2603 0.4916 0.147 Uiso 1 1 calc R U . . .
C15 C 0.6338(6) 1.3189(5) 0.5905(3) 0.0779(18) Uani 1 1 d . . . . .
C16 C 0.7130(4) 1.3882(4) 0.6088(3) 0.0557(10) Uani 1 1 d . . . . .
C17 C 0.7764(4) 1.3837(3) 0.6831(2) 0.0470(9) Uani 1 1 d . . . . .
H17 H 0.8328 1.4268 0.7059 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7478(4) 1.3114(3) 0.7179(3) 0.0524(10) Uani 1 1 d . . . . .
C19 C 0.7903(4) 1.2817(3) 0.7942(3) 0.0477(9) Uani 1 1 d . . . . .
C20 C 0.9147(5) 1.3148(4) 0.9149(3) 0.0570(11) Uani 1 1 d . . . . .
H20 H 0.8610 1.2720 0.9283 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9162(6) 1.4032(5) 0.9562(4) 0.0754(17) Uani 1 1 d . . . . .
H21A H 0.9565 1.4502 0.9373 0.113 Uiso 1 1 calc R U . . .
H21B H 0.9545 1.3931 1.0075 0.113 Uiso 1 1 calc R U . . .
H21C H 0.8385 1.4234 0.9505 0.113 Uiso 1 1 calc R U . . .
C101 C 0.4856(4) 1.1469(3) 0.1561(3) 0.0522(10) Uani 1 1 d . . . . .
C102 C 0.4937(5) 1.0861(4) 0.1042(3) 0.0663(14) Uani 1 1 d . . . . .
H102 H 0.5339 1.1027 0.0711 0.080 Uiso 1 1 calc R U . . .
C103 C 0.4432(7) 0.9993(4) 0.0992(4) 0.0800(19) Uani 1 1 d . . . . .
H103 H 0.4508 0.9573 0.0635 0.096 Uiso 1 1 calc R U . . .
C104 C 0.3847(6) 0.9763(5) 0.1448(5) 0.087(2) Uani 1 1 d . . . . .
H104 H 0.3516 0.9174 0.1419 0.104 Uiso 1 1 calc R U . . .
C105 C 0.3719(6) 1.0371(6) 0.1958(6) 0.091(2) Uani 1 1 d . . . . .
H105 H 0.3281 1.0208 0.2270 0.109 Uiso 1 1 calc R U . . .
C106 C 0.4236(5) 1.1238(5) 0.2022(4) 0.0740(16) Uani 1 1 d . . . . .
H106 H 0.4156 1.1657 0.2379 0.089 Uiso 1 1 calc R U . . .
C201 C 1.0280(5) 1.2697(3) 0.9333(2) 0.0523(10) Uani 1 1 d . . . . .
C202 C 1.0460(7) 1.1847(4) 0.9652(3) 0.0740(17) Uani 1 1 d . . . . .
H202 H 0.9848 1.1527 0.9745 0.089 Uiso 1 1 calc R U . . .
C203 C 1.1527(9) 1.1453(5) 0.9839(4) 0.092(3) Uani 1 1 d . . . . .
H203 H 1.1644 1.0872 1.0066 0.110 Uiso 1 1 calc R U . . .
C204 C 1.2426(8) 1.1910(6) 0.9692(4) 0.090(2) Uani 1 1 d . . . . .
H204 H 1.3152 1.1636 0.9809 0.108 Uiso 1 1 calc R U . . .
C205 C 1.2262(6) 1.2735(6) 0.9387(4) 0.0811(18) Uani 1 1 d . . . . .
H205 H 1.2880 1.3051 0.9300 0.097 Uiso 1 1 calc R U . . .
C206 C 1.1194(5) 1.3141(4) 0.9194(3) 0.0622(12) Uani 1 1 d . . . . .
H206 H 1.1090 1.3722 0.8966 0.075 Uiso 1 1 calc R U . . .
F1 F 0.8289(10) 1.5478(3) 0.4280(4) 0.178(5) Uani 1 1 d . . . . .
F2 F 0.6516(8) 1.5549(3) 0.4060(3) 0.166(4) Uani 1 1 d . . . . .
F3 F 0.8668(6) 1.6336(5) 0.5436(3) 0.1237(19) Uani 1 1 d . . . . .
F4 F 0.7006(6) 1.6846(3) 0.4990(2) 0.117(2) Uani 1 1 d . . . . .
F5 F 0.7956(7) 1.5788(3) 0.6439(2) 0.130(3) Uani 1 1 d . . . . .
F6 F 0.6264(7) 1.5862(4) 0.5815(4) 0.134(2) Uani 1 1 d . . . . .
S3 S 0.62239(10) 0.89210(8) 0.67442(6) 0.0518(3) Uani 1 1 d . . . . .
S4 S 0.92367(11) 0.64671(10) 0.83361(7) 0.0604(3) Uani 1 1 d . . . . .
O3 O 0.4646(3) 0.9655(2) 0.7554(2) 0.0528(7) Uani 1 1 d . . . . .
N3 N 0.5690(3) 1.0915(2) 0.7986(2) 0.0465(8) Uani 1 1 d . . . . .
H3 H 0.6254 1.1260 0.7950 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4223(4) 1.1995(4) 0.8062(3) 0.0622(12) Uani 1 1 d . . . . .
H22A H 0.4672 1.2512 0.7978 0.093 Uiso 1 1 calc R U . . .
H22B H 0.3751 1.2192 0.8364 0.093 Uiso 1 1 calc R U . . .
H22C H 0.3741 1.1770 0.7598 0.093 Uiso 1 1 calc R U . . .
C23 C 0.5001(4) 1.1242(3) 0.8439(3) 0.0448(9) Uani 1 1 d . . . . .
H23 H 0.4525 1.0722 0.8517 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5513(4) 1.0125(3) 0.7626(2) 0.0417(8) Uani 1 1 d . . . . .
C25 C 0.6440(4) 0.9815(3) 0.7355(2) 0.0435(8) Uani 1 1 d . . . . .
C26 C 0.7551(4) 1.0056(3) 0.7575(2) 0.0417(8) Uani 1 1 d . . . . .
H26 H 0.7834 1.0552 0.7892 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8246(4) 0.9488(3) 0.7280(2) 0.0421(8) Uani 1 1 d . . . . .
C28 C 0.7639(4) 0.8849(3) 0.6805(2) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.8049(6) 0.8152(4) 0.6375(3) 0.0660(14) Uani 1 1 d . . . . .
H29A H 0.8817 0.8307 0.6370 0.099 Uiso 1 1 calc R U . . .
H29B H 0.7549 0.8144 0.5879 0.099 Uiso 1 1 calc R U . . .
H29C H 0.8048 0.7549 0.6594 0.099 Uiso 1 1 calc R U . . .
C30 C 0.9469(4) 0.9563(3) 0.7500(2) 0.0461(9) Uani 1 1 d . . . . .
C32 C 1.1325(5) 1.0213(4) 0.7707(3) 0.0597(12) Uani 1 1 d . . . . .
C34 C 1.0219(4) 0.8887(3) 0.7780(3) 0.0506(9) Uani 1 1 d . . . . .
C35 C 0.8591(5) 0.8201(5) 0.8664(3) 0.0681(15) Uani 1 1 d . . . . .
H35A H 0.8920 0.8812 0.8764 0.102 Uiso 1 1 calc R U . . .
H35B H 0.8580 0.7909 0.9118 0.102 Uiso 1 1 calc R U . . .
H35C H 0.7819 0.8249 0.8344 0.102 Uiso 1 1 calc R U . . .
C36 C 0.9281(4) 0.7644(4) 0.8308(3) 0.0525(10) Uani 1 1 d . . . . .
C37 C 0.9996(4) 0.7924(3) 0.7912(3) 0.0487(9) Uani 1 1 d . . . . .
C38 C 1.0515(4) 0.7191(3) 0.7657(3) 0.0475(9) Uani 1 1 d . . . . .
H38 H 1.1047 0.7267 0.7391 0.057 Uiso 1 1 calc R U . . .
C39 C 1.0168(4) 0.6351(3) 0.7836(3) 0.0517(10) Uani 1 1 d . . . . .
C301 C 0.5821(4) 1.1493(3) 0.9168(3) 0.0503(9) Uani 1 1 d . . . . .
C302 C 0.6576(6) 1.0848(5) 0.9539(3) 0.0689(14) Uani 1 1 d . . . . .
H302 H 0.6537 1.0242 0.9358 0.083 Uiso 1 1 calc R U . . .
C303 C 0.7396(6) 1.1071(6) 1.0179(4) 0.087(2) Uani 1 1 d . . . . .
H303 H 0.7898 1.0615 1.0438 0.104 Uiso 1 1 calc R U . . .
C304 C 0.7478(7) 1.1958(7) 1.0436(3) 0.088(2) Uani 1 1 d . . . . .
H304 H 0.8047 1.2112 1.0867 0.106 Uiso 1 1 calc R U . . .
C305 C 0.6753(6) 1.2608(5) 1.0078(3) 0.0738(16) Uani 1 1 d . . . . .
H305 H 0.6811 1.3216 1.0255 0.089 Uiso 1 1 calc R U . . .
C306 C 0.5904(5) 1.2371(4) 0.9436(3) 0.0570(11) Uani 1 1 d . . . . .
H306 H 0.5386 1.2824 0.9187 0.068 Uiso 1 1 calc R U . . .
O4A O 0.9997(4) 0.4727(3) 0.7786(3) 0.0567(11) Uiso 0.815(7) 1 d . . P A 1
N4A N 1.1223(4) 0.5336(4) 0.7244(3) 0.0494(11) Uiso 0.815(7) 1 d . . P A 1
H4A H 1.1524 0.5841 0.7136 0.059 Uiso 0.815(7) 1 calc R U P A 1
C40A C 1.0486(5) 0.5397(4) 0.7622(4) 0.0452(13) Uiso 0.815(7) 1 d . . P A 1
C41A C 1.1557(6) 0.4465(6) 0.6999(5) 0.0646(16) Uiso 0.815(7) 1 d . . P A 1
H41A H 1.0910 0.4027 0.6896 0.077 Uiso 0.815(7) 1 calc R U P A 1
C42A C 1.2562(13) 0.4095(11) 0.7632(8) 0.119(4) Uiso 0.815(7) 1 d . . P A 1
H42A H 1.3268 0.4381 0.7610 0.178 Uiso 0.815(7) 1 calc R U P A 1
H42B H 1.2619 0.3432 0.7586 0.178 Uiso 0.815(7) 1 calc R U P A 1
H42C H 1.2428 0.4240 0.8096 0.178 Uiso 0.815(7) 1 calc R U P A 1
C401 C 1.1900(8) 0.4630(6) 0.6327(4) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
C402 C 1.1057(7) 0.4734(6) 0.5679(5) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
H402 H 1.0286 0.4707 0.5670 0.143 Uiso 0.815(7) 1 calc R U P A 1
C403 C 1.1342(7) 0.4878(6) 0.5042(4) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
H403 H 1.0766 0.4949 0.4599 0.143 Uiso 0.815(7) 1 calc R U P A 1
C404 C 1.2471(8) 0.4917(6) 0.5054(4) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
H404 H 1.2666 0.5015 0.4619 0.143 Uiso 0.815(7) 1 calc R U P A 1
C405 C 1.3314(6) 0.4813(6) 0.5703(5) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
H405 H 1.4085 0.4840 0.5712 0.143 Uiso 0.815(7) 1 calc R U P A 1
C406 C 1.3029(7) 0.4670(6) 0.6340(4) 0.1191(18) Uani 0.815(7) 1 d G . P A 1
H406 H 1.3605 0.4598 0.6783 0.143 Uiso 0.815(7) 1 calc R U P A 1
O4B O 0.9893(10) 0.4865(9) 0.8024(8) 0.024(3) Uiso 0.185(7) 1 d . . P A 2
C40B C 1.0354(12) 0.5492(10) 0.7830(9) 0.016(3) Uiso 0.185(7) 1 d . . P A 2
N4B N 1.1224(11) 0.5340(9) 0.7549(9) 0.022(3) Uiso 0.185(7) 1 d . . P A 2
H4B H 1.1567 0.5837 0.7465 0.026 Uiso 0.185(7) 1 calc R U P A 2
C41B C 1.1703(18) 0.4461(15) 0.7355(13) 0.039(4) Uiso 0.185(7) 1 d . . P A 2
H41B H 1.1284 0.4023 0.7581 0.047 Uiso 0.185(7) 1 calc R U P A 2
C42B C 1.288(2) 0.441(2) 0.7936(15) 0.051(6) Uiso 0.185(7) 1 d . . P A 2
H42D H 1.3174 0.3785 0.7964 0.077 Uiso 0.185(7) 1 calc R U P A 2
H42E H 1.2808 0.4591 0.8408 0.077 Uiso 0.185(7) 1 calc R U P A 2
H42F H 1.3412 0.4825 0.7800 0.077 Uiso 0.185(7) 1 calc R U P A 2
C411 C 1.135(4) 0.416(2) 0.6684(18) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
C412 C 1.096(4) 0.4773(19) 0.612(2) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
H412 H 1.0739 0.5371 0.6210 0.143 Uiso 0.185(7) 1 calc R U P A 2
C413 C 1.089(4) 0.451(2) 0.5415(19) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
H413 H 1.0624 0.4928 0.5028 0.143 Uiso 0.185(7) 1 calc R U P A 2
C414 C 1.122(4) 0.364(2) 0.5280(18) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
H414 H 1.1169 0.3455 0.4800 0.143 Uiso 0.185(7) 1 calc R U P A 2
C415 C 1.161(4) 0.3024(19) 0.585(2) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
H415 H 1.1829 0.2426 0.5753 0.143 Uiso 0.185(7) 1 calc R U P A 2
C416 C 1.168(4) 0.329(2) 0.6548(19) 0.1191(18) Uani 0.185(7) 1 d G . P A 2
H416 H 1.1944 0.2869 0.6935 0.143 Uiso 0.185(7) 1 calc R U P A 2
F7A F 0.9718(15) 1.0912(9) 0.6918(7) 0.084(3) Uani 0.655(10) 1 d . . P B 3
F8A F 0.9942(9) 1.1011(8) 0.8041(5) 0.074(3) Uani 0.655(10) 1 d . . P B 3
F9A F 1.1626(7) 1.0112(6) 0.7079(4) 0.081(2) Uani 0.655(10) 1 d . . P B 3
F10A F 1.2044(6) 1.0817(4) 0.8118(5) 0.079(2) Uani 0.655(10) 1 d . . P B 3
F11A F 1.2186(6) 0.8735(5) 0.7871(6) 0.075(2) Uani 0.655(10) 1 d . . P B 3
F12A F 1.1781(5) 0.9353(4) 0.8792(3) 0.0683(16) Uani 0.655(10) 1 d . . P B 3
C31A C 1.0125(11) 1.0439(12) 0.7481(15) 0.0558(13) Uani 0.655(10) 1 d . . P B 3
C33A C 1.1423(8) 0.9263(6) 0.8058(6) 0.0558(13) Uani 0.655(10) 1 d . . P B 3
F7B F 0.977(2) 1.0702(17) 0.6683(13) 0.076(6) Uani 0.345(10) 1 d . . P B 4
F8B F 0.9645(18) 1.1177(13) 0.7685(16) 0.099(8) Uani 0.345(10) 1 d . . P B 4
F9B F 1.1860(11) 1.0644(12) 0.7295(11) 0.099(5) Uani 0.345(10) 1 d . . P B 4
F10B F 1.1606(15) 1.0553(14) 0.8350(10) 0.109(6) Uani 0.345(10) 1 d . . P B 4
F11B F 1.1684(12) 0.8909(8) 0.7196(11) 0.092(5) Uani 0.345(10) 1 d . . P B 4
F12B F 1.2159(13) 0.8881(17) 0.8308(15) 0.124(10) Uani 0.345(10) 1 d . . P B 4
C31B C 0.994(2) 1.047(2) 0.749(3) 0.0558(13) Uani 0.345(10) 1 d . . P B 4
C33B C 1.1363(16) 0.9194(11) 0.7719(12) 0.0558(13) Uani 0.345(10) 1 d . . P B 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.724(5) . ?
S1 C7 1.732(6) . ?
S2 C15 1.705(7) . ?
S2 C18 1.728(5) . ?
O1 C3 1.242(5) . ?
O2 C19 1.226(6) . ?
N1 C3 1.326(6) . ?
N1 C2 1.463(5) . ?
N1 H1 0.8800 . ?
N2 C19 1.340(6) . ?
N2 C20 1.468(6) . ?
N2 H2 0.8800 . ?
C1 C2 1.528(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.524(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.473(6) . ?
C4 C5 1.362(6) . ?
C5 C6 1.426(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(7) . ?
C6 C9 1.469(6) . ?
C7 C8 1.482(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.346(7) . ?
C9 C10 1.485(8) . ?
C10 F2 1.323(11) . ?
C10 F1 1.341(13) . ?
C10 C11 1.539(8) . ?
C11 F3 1.311(11) . ?
C11 F4 1.315(8) . ?
C11 C12 1.528(10) . ?
C12 F5 1.324(7) . ?
C12 F6 1.347(10) . ?
C12 C13 1.503(7) . ?
C13 C16 1.461(8) . ?
C14 C15 1.475(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.385(8) . ?
C16 C17 1.428(6) . ?
C17 C18 1.355(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.482(7) . ?
C20 C201 1.498(8) . ?
C20 C21 1.520(8) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.366(8) . ?
C101 C106 1.373(8) . ?
C102 C103 1.408(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.334(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.371(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.411(10) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.379(7) . ?
C201 C206 1.396(8) . ?
C202 C203 1.389(12) . ?
C202 H202 0.9500 . ?
C203 C204 1.395(14) . ?
C203 H203 0.9500 . ?
C204 C205 1.334(12) . ?
C204 H204 0.9500 . ?
C205 C206 1.397(9) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.723(5) . ?
S3 C25 1.731(4) . ?
S4 C39 1.712(5) . ?
S4 C36 1.726(6) . ?
O3 C24 1.248(5) . ?
N3 C24 1.336(5) . ?
N3 C23 1.467(6) . ?
N3 H3 0.8800 . ?
C22 C23 1.507(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.525(7) . ?
C23 H23 1.0000 . ?
C24 C25 1.463(6) . ?
C25 C26 1.363(6) . ?
C26 C27 1.428(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 C30 1.452(6) . ?
C28 C29 1.494(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.358(7) . ?
C30 C31B 1.45(3) . ?
C30 C31A 1.524(17) . ?
C32 F10B 1.290(15) . ?
C32 F9B 1.332(14) . ?
C32 F10A 1.342(8) . ?
C32 F9A 1.376(8) . ?
C32 C31A 1.460(14) . ?
C32 C33B 1.493(17) . ?
C32 C33A 1.538(11) . ?
C32 C31B 1.69(3) . ?
C34 C37 1.475(7) . ?
C34 C33B 1.521(18) . ?
C34 C33A 1.533(10) . ?
C35 C36 1.484(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(7) . ?
C37 C38 1.411(7) . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 C40B 1.281(16) . ?
C39 C40A 1.541(9) . ?
C301 C302 1.377(8) . ?
C301 C306 1.380(7) . ?
C302 C303 1.395(10) . ?
C302 H302 0.9500 . ?
C303 C304 1.385(13) . ?
C303 H303 0.9500 . ?
C304 C305 1.354(12) . ?
C304 H304 0.9500 . ?
C305 C306 1.420(8) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.242(8) . ?
N4A C40A 1.323(9) . ?
N4A C41A 1.460(10) . ?
N4A H4A 0.8800 . ?
C41A C401 1.497(10) . ?
C41A C42A 1.570(17) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.20(2) . ?
C40B N4B 1.36(2) . ?
N4B C41B 1.51(3) . ?
N4B H4B 0.8800 . ?
C41B C411 1.32(4) . ?
C41B C42B 1.57(4) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.27(3) . ?
F8A C31A 1.44(3) . ?
F11A C33A 1.347(11) . ?
F12A C33A 1.366(12) . ?
F7B C31B 1.54(6) . ?
F8B C31B 1.20(4) . ?
F11B C33B 1.26(2) . ?
F12B C33B 1.35(3) . ?

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
C4 S1 C7 92.1(2) . . ?
C15 S2 C18 91.7(3) . . ?
C3 N1 C2 119.4(4) . . ?
C3 N1 H1 120.3 . . ?
C2 N1 H1 120.3 . . ?
C19 N2 C20 121.0(4) . . ?
C19 N2 H2 119.5 . . ?
C20 N2 H2 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 111.8(4) . . ?
N1 C2 C1 108.2(4) . . ?
C101 C2 C1 113.6(4) . . ?
N1 C2 H2A 107.7 . . ?
C101 C2 H2A 107.7 . . ?
C1 C2 H2A 107.7 . . ?
O1 C3 N1 122.6(4) . . ?
O1 C3 C4 119.4(4) . . ?
N1 C3 C4 118.0(4) . . ?
C5 C4 C3 130.7(4) . . ?
C5 C4 S1 111.9(3) . . ?
C3 C4 S1 117.2(3) . . ?
C4 C5 C6 112.0(4) . . ?
C4 C5 H5 124.0 . . ?
C6 C5 H5 124.0 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 C9 125.2(4) . . ?
C5 C6 C9 121.2(4) . . ?
C6 C7 C8 132.2(5) . . ?
C6 C7 S1 110.2(4) . . ?
C8 C7 S1 117.6(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 129.9(5) . . ?
C13 C9 C10 110.3(5) . . ?
C6 C9 C10 119.7(4) . . ?
F2 C10 F1 104.9(7) . . ?
F2 C10 C9 113.6(8) . . ?
F1 C10 C9 113.6(7) . . ?
F2 C10 C11 110.1(7) . . ?
F1 C10 C11 108.5(8) . . ?
C9 C10 C11 106.1(5) . . ?
F3 C11 F4 107.9(6) . . ?
F3 C11 C12 107.5(6) . . ?
F4 C11 C12 112.9(7) . . ?
F3 C11 C10 110.6(8) . . ?
F4 C11 C10 114.3(5) . . ?
C12 C11 C10 103.5(5) . . ?
F5 C12 F6 103.3(6) . . ?
F5 C12 C13 113.8(5) . . ?
F6 C12 C13 112.7(7) . . ?
F5 C12 C11 112.6(7) . . ?
F6 C12 C11 109.0(6) . . ?
C13 C12 C11 105.5(5) . . ?
C9 C13 C16 127.9(5) . . ?
C9 C13 C12 111.2(5) . . ?
C16 C13 C12 120.7(5) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 127.3(7) . . ?
C16 C15 S2 112.1(4) . . ?
C14 C15 S2 120.6(5) . . ?
C15 C16 C17 111.5(5) . . ?
C15 C16 C13 125.6(5) . . ?
C17 C16 C13 122.9(4) . . ?
C18 C17 C16 113.0(4) . . ?
C18 C17 H17 123.5 . . ?
C16 C17 H17 123.5 . . ?
C17 C18 C19 130.9(4) . . ?
C17 C18 S2 111.7(4) . . ?
C19 C18 S2 117.3(4) . . ?
O2 C19 N2 123.3(5) . . ?
O2 C19 C18 120.6(4) . . ?
N2 C19 C18 116.0(4) . . ?
N2 C20 C201 112.2(4) . . ?
N2 C20 C21 108.4(5) . . ?
C201 C20 C21 112.4(4) . . ?
N2 C20 H20 107.9 . . ?
C201 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 119.2(5) . . ?
C102 C101 C2 118.7(5) . . ?
C106 C101 C2 122.1(5) . . ?
C101 C102 C103 121.0(6) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 119.8(7) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 120.4(6) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C104 C105 C106 120.3(8) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C101 C106 C105 119.2(7) . . ?
C101 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C202 C201 C206 118.2(6) . . ?
C202 C201 C20 121.7(6) . . ?
C206 C201 C20 120.2(4) . . ?
C201 C202 C203 120.6(7) . . ?
C201 C202 H202 119.7 . . ?
C203 C202 H202 119.7 . . ?
C202 C203 C204 120.1(6) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 119.7(7) . . ?
C205 C204 H204 120.1 . . ?
C203 C204 H204 120.1 . . ?
C204 C205 C206 121.1(8) . . ?
C204 C205 H205 119.5 . . ?
C206 C205 H205 119.5 . . ?
C201 C206 C205 120.3(6) . . ?
C201 C206 H206 119.8 . . ?
C205 C206 H206 119.8 . . ?
C28 S3 C25 92.6(2) . . ?
C39 S4 C36 92.8(2) . . ?
C24 N3 C23 123.9(4) . . ?
C24 N3 H3 118.1 . . ?
C23 N3 H3 118.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.4(4) . . ?
N3 C23 C301 106.5(3) . . ?
C22 C23 C301 115.6(4) . . ?
N3 C23 H23 108.0 . . ?
C22 C23 H23 108.0 . . ?
C301 C23 H23 108.0 . . ?
O3 C24 N3 122.9(4) . . ?
O3 C24 C25 121.6(4) . . ?
N3 C24 C25 115.3(4) . . ?
C26 C25 C24 129.1(4) . . ?
C26 C25 S3 110.7(3) . . ?
C24 C25 S3 119.7(3) . . ?
C25 C26 C27 113.1(4) . . ?
C25 C26 H26 123.4 . . ?
C27 C26 H26 123.4 . . ?
C28 C27 C26 112.8(4) . . ?
C28 C27 C30 124.8(4) . . ?
C26 C27 C30 122.3(4) . . ?
C27 C28 C29 129.0(5) . . ?
C27 C28 S3 110.7(3) . . ?
C29 C28 S3 120.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C31B 116.3(13) . . ?
C34 C30 C27 126.6(4) . . ?
C31B C30 C27 116.8(12) . . ?
C34 C30 C31A 108.4(7) . . ?
C27 C30 C31A 125.0(7) . . ?
F10B C32 F9B 110.5(14) . . ?
F10A C32 F9A 107.0(6) . . ?
F10A C32 C31A 118.1(10) . . ?
F9A C32 C31A 105.7(12) . . ?
F10B C32 C33B 111.9(13) . . ?
F9B C32 C33B 117.7(11) . . ?
F10A C32 C33A 112.4(6) . . ?
F9A C32 C33A 106.6(6) . . ?
C31A C32 C33A 106.4(8) . . ?
F10B C32 C31B 98(2) . . ?
F9B C32 C31B 112.8(18) . . ?
C33B C32 C31B 104.4(15) . . ?
C30 C34 C37 128.8(4) . . ?
C30 C34 C33B 107.3(8) . . ?
C37 C34 C33B 121.4(8) . . ?
C30 C34 C33A 111.2(5) . . ?
C37 C34 C33A 119.6(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.4(5) . . ?
C37 C36 S4 110.1(4) . . ?
C35 C36 S4 120.5(4) . . ?
C36 C37 C38 113.2(4) . . ?
C36 C37 C34 124.0(5) . . ?
C38 C37 C34 122.7(4) . . ?
C39 C38 C37 112.7(4) . . ?
C39 C38 H38 123.7 . . ?
C37 C38 H38 123.7 . . ?
C40B C39 C38 143.6(9) . . ?
C38 C39 C40A 128.3(5) . . ?
C40B C39 S4 104.7(9) . . ?
C38 C39 S4 111.2(4) . . ?
C40A C39 S4 120.5(4) . . ?
C302 C301 C306 118.6(5) . . ?
C302 C301 C23 119.1(5) . . ?
C306 C301 C23 122.0(4) . . ?
C301 C302 C303 120.9(6) . . ?
C301 C302 H302 119.6 . . ?
C303 C302 H302 119.6 . . ?
C304 C303 C302 119.8(7) . . ?
C304 C303 H303 120.1 . . ?
C302 C303 H303 120.1 . . ?
C305 C304 C303 120.4(6) . . ?
C305 C304 H304 119.8 . . ?
C303 C304 H304 119.8 . . ?
C304 C305 C306 119.4(7) . . ?
C304 C305 H305 120.3 . . ?
C306 C305 H305 120.3 . . ?
C301 C306 C305 120.8(6) . . ?
C301 C306 H306 119.6 . . ?
C305 C306 H306 119.6 . . ?
C40A N4A C41A 122.8(6) . . ?
C40A N4A H4A 118.6 . . ?
C41A N4A H4A 118.6 . . ?
O4A C40A N4A 123.4(6) . . ?
O4A C40A C39 117.9(6) . . ?
N4A C40A C39 118.6(5) . . ?
N4A C41A C401 108.5(6) . . ?
N4A C41A C42A 106.5(9) . . ?
C401 C41A C42A 111.9(8) . . ?
N4A C41A H41A 110.0 . . ?
C401 C41A H41A 110.0 . . ?
C42A C41A H41A 110.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 118.3(7) . . ?
C406 C401 C41A 121.7(7) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
O4B C40B C39 130.4(17) . . ?
O4B C40B N4B 120.3(15) . . ?
C39 C40B N4B 109.3(13) . . ?
C40B N4B C41B 130.7(15) . . ?
C40B N4B H4B 114.6 . . ?
C41B N4B H4B 114.6 . . ?
C411 C41B N4B 119(2) . . ?
C411 C41B C42B 132(3) . . ?
N4B C41B C42B 102.4(18) . . ?
C411 C41B H41B 98.7 . . ?
N4B C41B H41B 98.7 . . ?
C42B C41B H41B 98.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 120(3) . . ?
C41B C411 C416 117(3) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C416 C415 C414 120.0 . . ?
C416 C415 H415 120.0 . . ?
C414 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F7A C31A F8A 102.7(13) . . ?
F7A C31A C32 120.0(16) . . ?
F8A C31A C32 105.9(16) . . ?
F7A C31A C30 113.5(16) . . ?
F8A C31A C30 105.8(13) . . ?
C32 C31A C30 107.7(11) . . ?
F11A C33A F12A 107.0(9) . . ?
F11A C33A C34 112.6(7) . . ?
F12A C33A C34 113.0(7) . . ?
F11A C33A C32 111.9(8) . . ?
F12A C33A C32 109.4(6) . . ?
C34 C33A C32 102.9(7) . . ?
F8B C31B C30 129(3) . . ?
F8B C31B F7B 99(3) . . ?
C30 C31B F7B 107(3) . . ?
F8B C31B C32 119(3) . . ?
C30 C31B C32 100.2(19) . . ?
F7B C31B C32 98(2) . . ?
F11B C33B F12B 104(2) . . ?
F11B C33B C32 109.5(14) . . ?
F12B C33B C32 111.3(18) . . ?
F11B C33B C34 118.6(15) . . ?
F12B C33B C34 107.6(16) . . ?
C32 C33B C34 105.7(11) . . ?

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
C3 N1 C2 C101 67.8(5) . . . . ?
C3 N1 C2 C1 -166.4(5) . . . . ?
C2 N1 C3 O1 -5.1(7) . . . . ?
C2 N1 C3 C4 175.9(4) . . . . ?
O1 C3 C4 C5 167.5(5) . . . . ?
N1 C3 C4 C5 -13.4(8) . . . . ?
O1 C3 C4 S1 -7.4(6) . . . . ?
N1 C3 C4 S1 171.7(3) . . . . ?
C7 S1 C4 C5 3.9(5) . . . . ?
C7 S1 C4 C3 179.7(4) . . . . ?
C3 C4 C5 C6 -179.8(5) . . . . ?
S1 C4 C5 C6 -4.7(6) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C4 C5 C6 C9 -177.9(5) . . . . ?
C5 C6 C7 C8 176.1(8) . . . . ?
C9 C6 C7 C8 -2.6(12) . . . . ?
C5 C6 C7 S1 -0.4(7) . . . . ?
C9 C6 C7 S1 -179.1(5) . . . . ?
C4 S1 C7 C6 -2.0(5) . . . . ?
C4 S1 C7 C8 -179.0(6) . . . . ?
C7 C6 C9 C13 -45.2(10) . . . . ?
C5 C6 C9 C13 136.2(6) . . . . ?
C7 C6 C9 C10 137.6(7) . . . . ?
C5 C6 C9 C10 -41.0(9) . . . . ?
C13 C9 C10 F2 -106.8(7) . . . . ?
C6 C9 C10 F2 70.9(10) . . . . ?
C13 C9 C10 F1 133.4(7) . . . . ?
C6 C9 C10 F1 -48.9(10) . . . . ?
C13 C9 C10 C11 14.3(9) . . . . ?
C6 C9 C10 C11 -168.0(6) . . . . ?
F2 C10 C11 F3 -139.9(8) . . . . ?
F1 C10 C11 F3 -25.7(8) . . . . ?
C9 C10 C11 F3 96.7(8) . . . . ?
F2 C10 C11 F4 -18.0(12) . . . . ?
F1 C10 C11 F4 96.3(10) . . . . ?
C9 C10 C11 F4 -141.3(8) . . . . ?
F2 C10 C11 C12 105.2(8) . . . . ?
F1 C10 C11 C12 -140.6(7) . . . . ?
C9 C10 C11 C12 -18.2(9) . . . . ?
F3 C11 C12 F5 23.4(8) . . . . ?
F4 C11 C12 F5 -95.5(8) . . . . ?
C10 C11 C12 F5 140.4(7) . . . . ?
F3 C11 C12 F6 137.4(7) . . . . ?
F4 C11 C12 F6 18.6(8) . . . . ?
C10 C11 C12 F6 -105.5(7) . . . . ?
F3 C11 C12 C13 -101.3(6) . . . . ?
F4 C11 C12 C13 139.8(6) . . . . ?
C10 C11 C12 C13 15.7(8) . . . . ?
C6 C9 C13 C16 -5.0(10) . . . . ?
C10 C9 C13 C16 172.3(6) . . . . ?
C6 C9 C13 C12 178.5(6) . . . . ?
C10 C9 C13 C12 -4.1(8) . . . . ?
F5 C12 C13 C9 -131.8(7) . . . . ?
F6 C12 C13 C9 111.0(6) . . . . ?
C11 C12 C13 C9 -7.9(8) . . . . ?
F5 C12 C13 C16 51.5(10) . . . . ?
F6 C12 C13 C16 -65.8(7) . . . . ?
C11 C12 C13 C16 175.4(6) . . . . ?
C18 S2 C15 C16 -0.3(6) . . . . ?
C18 S2 C15 C14 -179.3(8) . . . . ?
C14 C15 C16 C17 177.9(8) . . . . ?
S2 C15 C16 C17 -1.0(8) . . . . ?
C14 C15 C16 C13 -1.4(13) . . . . ?
S2 C15 C16 C13 179.7(5) . . . . ?
C9 C13 C16 C15 -49.7(10) . . . . ?
C12 C13 C16 C15 126.4(7) . . . . ?
C9 C13 C16 C17 131.0(6) . . . . ?
C12 C13 C16 C17 -52.8(8) . . . . ?
C15 C16 C17 C18 2.2(7) . . . . ?
C13 C16 C17 C18 -178.4(5) . . . . ?
C16 C17 C18 C19 -179.1(5) . . . . ?
C16 C17 C18 S2 -2.5(6) . . . . ?
C15 S2 C18 C17 1.6(5) . . . . ?
C15 S2 C18 C19 178.8(5) . . . . ?
C20 N2 C19 O2 -0.2(8) . . . . ?
C20 N2 C19 C18 176.5(5) . . . . ?
C17 C18 C19 O2 177.1(6) . . . . ?
S2 C18 C19 O2 0.6(7) . . . . ?
C17 C18 C19 N2 0.3(8) . . . . ?
S2 C18 C19 N2 -176.3(4) . . . . ?
C19 N2 C20 C201 102.7(5) . . . . ?
C19 N2 C20 C21 -132.5(5) . . . . ?
N1 C2 C101 C102 -147.6(5) . . . . ?
C1 C2 C101 C102 89.6(6) . . . . ?
N1 C2 C101 C106 34.1(7) . . . . ?
C1 C2 C101 C106 -88.8(6) . . . . ?
C106 C101 C102 C103 -2.5(9) . . . . ?
C2 C101 C102 C103 179.1(6) . . . . ?
C101 C102 C103 C104 1.3(10) . . . . ?
C102 C103 C104 C105 1.0(11) . . . . ?
C103 C104 C105 C106 -2.0(12) . . . . ?
C102 C101 C106 C105 1.5(9) . . . . ?
C2 C101 C106 C105 179.8(6) . . . . ?
C104 C105 C106 C101 0.8(11) . . . . ?
N2 C20 C201 C202 -120.4(5) . . . . ?
C21 C20 C201 C202 117.1(6) . . . . ?
N2 C20 C201 C206 60.6(6) . . . . ?
C21 C20 C201 C206 -61.9(7) . . . . ?
C206 C201 C202 C203 1.0(8) . . . . ?
C20 C201 C202 C203 -178.0(5) . . . . ?
C201 C202 C203 C204 -1.2(9) . . . . ?
C202 C203 C204 C205 1.5(11) . . . . ?
C203 C204 C205 C206 -1.7(11) . . . . ?
C202 C201 C206 C205 -1.2(8) . . . . ?
C20 C201 C206 C205 177.9(6) . . . . ?
C204 C205 C206 C201 1.5(10) . . . . ?
C24 N3 C23 C22 -104.9(5) . . . . ?
C24 N3 C23 C301 128.8(4) . . . . ?
C23 N3 C24 O3 11.0(7) . . . . ?
C23 N3 C24 C25 -165.4(4) . . . . ?
O3 C24 C25 C26 -156.0(5) . . . . ?
N3 C24 C25 C26 20.5(7) . . . . ?
O3 C24 C25 S3 15.3(6) . . . . ?
N3 C24 C25 S3 -168.3(3) . . . . ?
C28 S3 C25 C26 1.6(4) . . . . ?
C28 S3 C25 C24 -171.1(4) . . . . ?
C24 C25 C26 C27 168.8(4) . . . . ?
S3 C25 C26 C27 -3.1(5) . . . . ?
C25 C26 C27 C28 3.4(6) . . . . ?
C25 C26 C27 C30 -173.6(4) . . . . ?
C26 C27 C28 C29 178.3(5) . . . . ?
C30 C27 C28 C29 -4.8(8) . . . . ?
C26 C27 C28 S3 -2.0(5) . . . . ?
C30 C27 C28 S3 174.8(4) . . . . ?
C25 S3 C28 C27 0.3(4) . . . . ?
C25 S3 C28 C29 179.9(4) . . . . ?
C28 C27 C30 C34 -53.7(7) . . . . ?
C26 C27 C30 C34 122.9(5) . . . . ?
C28 C27 C30 C31B 133(2) . . . . ?
C26 C27 C30 C31B -51(2) . . . . ?
C28 C27 C30 C31A 128.9(13) . . . . ?
C26 C27 C30 C31A -54.5(14) . . . . ?
C31B C30 C34 C37 175(2) . . . . ?
C27 C30 C34 C37 1.6(8) . . . . ?
C31A C30 C34 C37 179.4(11) . . . . ?
C31B C30 C34 C33B -23(2) . . . . ?
C27 C30 C34 C33B 163.6(9) . . . . ?
C27 C30 C34 C33A -170.8(5) . . . . ?
C31A C30 C34 C33A 7.0(13) . . . . ?
C39 S4 C36 C37 0.6(4) . . . . ?
C39 S4 C36 C35 179.2(4) . . . . ?
C35 C36 C37 C38 179.8(5) . . . . ?
S4 C36 C37 C38 -1.6(5) . . . . ?
C35 C36 C37 C34 1.1(8) . . . . ?
S4 C36 C37 C34 179.6(4) . . . . ?
C30 C34 C37 C36 -53.3(8) . . . . ?
C33B C34 C37 C36 147.0(11) . . . . ?
C33A C34 C37 C36 118.6(7) . . . . ?
C30 C34 C37 C38 128.1(5) . . . . ?
C33B C34 C37 C38 -31.7(12) . . . . ?
C33A C34 C37 C38 -60.0(8) . . . . ?
C36 C37 C38 C39 2.2(6) . . . . ?
C34 C37 C38 C39 -179.1(4) . . . . ?
C37 C38 C39 C40B -171.9(13) . . . . ?
C37 C38 C39 C40A 176.3(5) . . . . ?
C37 C38 C39 S4 -1.7(5) . . . . ?
C36 S4 C39 C40B 174.7(7) . . . . ?
C36 S4 C39 C38 0.7(4) . . . . ?
C36 S4 C39 C40A -177.5(4) . . . . ?
N3 C23 C301 C302 -55.6(6) . . . . ?
C22 C23 C301 C302 -178.7(5) . . . . ?
N3 C23 C301 C306 118.3(5) . . . . ?
C22 C23 C301 C306 -4.8(7) . . . . ?
C306 C301 C302 C303 1.0(9) . . . . ?
C23 C301 C302 C303 175.0(6) . . . . ?
C301 C302 C303 C304 -1.8(11) . . . . ?
C302 C303 C304 C305 1.3(12) . . . . ?
C303 C304 C305 C306 0.1(11) . . . . ?
C302 C301 C306 C305 0.4(8) . . . . ?
C23 C301 C306 C305 -173.4(5) . . . . ?
C304 C305 C306 C301 -1.0(9) . . . . ?
C41A N4A C40A O4A -1.7(10) . . . . ?
C41A N4A C40A C39 -178.3(6) . . . . ?
C38 C39 C40A O4A -173.6(5) . . . . ?
S4 C39 C40A O4A 4.2(7) . . . . ?
C38 C39 C40A N4A 3.2(8) . . . . ?
S4 C39 C40A N4A -179.0(4) . . . . ?
C40A N4A C41A C401 152.5(7) . . . . ?
C40A N4A C41A C42A -86.9(9) . . . . ?
N4A C41A C401 C402 -78.8(7) . . . . ?
C42A C41A C401 C402 164.0(8) . . . . ?
N4A C41A C401 C406 102.0(7) . . . . ?
C42A C41A C401 C406 -15.2(11) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 -179.3(7) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 179.2(7) . . . . ?
C38 C39 C40B O4B -179.2(12) . . . . ?
S4 C39 C40B O4B 10(2) . . . . ?
C38 C39 C40B N4B 1(2) . . . . ?
S4 C39 C40B N4B -170.0(10) . . . . ?
O4B C40B N4B C41B 7(3) . . . . ?
C39 C40B N4B C41B -173.2(17) . . . . ?
C40B N4B C41B C411 95(3) . . . . ?
C40B N4B C41B C42B -111(2) . . . . ?
N4B C41B C411 C412 27(4) . . . . ?
C42B C41B C411 C412 -118(3) . . . . ?
N4B C41B C411 C416 -170.4(19) . . . . ?
C42B C41B C411 C416 44(4) . . . . ?
C41B C411 C412 C413 162(4) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -162(4) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
F10A C32 C31A F7A 86(2) . . . . ?
F9A C32 C31A F7A -34(2) . . . . ?
C33A C32 C31A F7A -146.8(16) . . . . ?
F10A C32 C31A F8A -29.4(18) . . . . ?
F9A C32 C31A F8A -149.0(12) . . . . ?
C33A C32 C31A F8A 97.9(12) . . . . ?
F10A C32 C31A C30 -142.3(11) . . . . ?
F9A C32 C31A C30 98.1(14) . . . . ?
C33A C32 C31A C30 -14.9(18) . . . . ?
C34 C30 C31A F7A 140.6(12) . . . . ?
C27 C30 C31A F7A -42(2) . . . . ?
C34 C30 C31A F8A -107.6(10) . . . . ?
C27 C30 C31A F8A 70.2(18) . . . . ?
C34 C30 C31A C32 5.3(18) . . . . ?
C27 C30 C31A C32 -176.9(8) . . . . ?
C30 C34 C33A F11A -136.4(8) . . . . ?
C37 C34 C33A F11A 50.4(11) . . . . ?
C30 C34 C33A F12A 102.2(7) . . . . ?
C37 C34 C33A F12A -71.0(8) . . . . ?
C30 C34 C33A C32 -15.7(8) . . . . ?
C37 C34 C33A C32 171.1(5) . . . . ?
F10A C32 C33A F11A -90.1(9) . . . . ?
F9A C32 C33A F11A 26.9(10) . . . . ?
C31A C32 C33A F11A 139.3(12) . . . . ?
F10A C32 C33A F12A 28.3(9) . . . . ?
F9A C32 C33A F12A 145.3(7) . . . . ?
C31A C32 C33A F12A -102.3(14) . . . . ?
F10A C32 C33A C34 148.8(7) . . . . ?
F9A C32 C33A C34 -94.3(7) . . . . ?
C31A C32 C33A C34 18.2(12) . . . . ?
C34 C30 C31B F8B -131(4) . . . . ?
C27 C30 C31B F8B 43(6) . . . . ?
C34 C30 C31B F7B 111.6(19) . . . . ?
C27 C30 C31B F7B -74(2) . . . . ?
C34 C30 C31B C32 10(3) . . . . ?
C27 C30 C31B C32 -175.6(13) . . . . ?
F10B C32 C31B F8B 38(4) . . . . ?
F9B C32 C31B F8B -78(4) . . . . ?
C33B C32 C31B F8B 153(4) . . . . ?
F10B C32 C31B C30 -108(3) . . . . ?
F9B C32 C31B C30 135(2) . . . . ?
C33B C32 C31B C30 7(3) . . . . ?
F10B C32 C31B F7B 143(2) . . . . ?
F9B C32 C31B F7B 27(2) . . . . ?
C33B C32 C31B F7B -102.0(19) . . . . ?
F10B C32 C33B F11B -145.1(17) . . . . ?
F9B C32 C33B F11B -16(2) . . . . ?
C31B C32 C33B F11B 110.4(19) . . . . ?
F10B C32 C33B F12B -31(2) . . . . ?
F9B C32 C33B F12B 99(2) . . . . ?
C31B C32 C33B F12B -135(3) . . . . ?
F10B C32 C33B C34 86.0(17) . . . . ?
F9B C32 C33B C34 -144.4(13) . . . . ?
C31B C32 C33B C34 -18(3) . . . . ?
C30 C34 C33B F11B -98.0(17) . . . . ?
C37 C34 C33B F11B 66(2) . . . . ?
C30 C34 C33B F12B 144.4(17) . . . . ?
C37 C34 C33B F12B -52(2) . . . . ?
C30 C34 C33B C32 25.4(14) . . . . ?
C37 C34 C33B C32 -171.1(8) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_THF_hexane_6_173K
_database_code_depnum_ccdc_archive 'CCDC 1938366'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          543.4-544.6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.3394(16)
_cell_length_b                   14.4779(18)
_cell_length_c                   37.612(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6719.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    93843
_cell_measurement_theta_min      1.060
_cell_measurement_theta_max      16.005

_exptl_crystal_description       'broad sword shaped crystal'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.734
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            93843
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_av_R_equivalents  0.1619
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.060
_diffrn_reflns_theta_max         16.005
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15371
_reflns_number_gt                8067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1018P)²+0.3930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2346 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.24(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15371
_refine_ls_number_parameters     819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.1947
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0698(2) -0.05018(15) 0.33339(6) 0.0734(6) Uani 1 1 d . . . . .
S2 S 1.3353(2) -0.09856(14) 0.20776(5) 0.0672(6) Uani 1 1 d . . . . .
O1 O 1.1218(5) -0.0805(3) 0.41015(14) 0.0661(14) Uani 1 1 d . . . . .
O2 O 1.2991(5) -0.1426(3) 0.13221(15) 0.0690(15) Uani 1 1 d . . . . .
N1 N 1.2480(6) 0.0322(4) 0.41592(17) 0.0609(16) Uani 1 1 d . . . . .
H1 H 1.2838 0.0776 0.4057 0.073 Uiso 1 1 calc R U . . .
N2 N 1.1959(6) -0.0208(4) 0.11771(16) 0.0596(16) Uani 1 1 d . . . . .
H2 H 1.1664 0.0318 0.1243 0.072 Uiso 1 1 calc R U . . .
C1 C 1.1850(9) 0.0435(9) 0.4774(3) 0.099(3) Uani 1 1 d . . . . .
H1A H 1.1832 0.1112 0.4775 0.148 Uiso 1 1 calc R U . . .
H1B H 1.2003 0.0210 0.5014 0.148 Uiso 1 1 calc R U . . .
H1C H 1.1147 0.0196 0.4695 0.148 Uiso 1 1 calc R U . . .
C2 C 1.2711(7) 0.0112(6) 0.4528(2) 0.067(2) Uani 1 1 d . . . . .
H2A H 1.2715 -0.0577 0.4546 0.080 Uiso 1 1 calc R U . . .
C3 C 1.1737(7) -0.0148(5) 0.3964(2) 0.061(2) Uani 1 1 d . . . . .
C4 C 1.1578(7) 0.0108(5) 0.3601(2) 0.0569(19) Uani 1 1 d . . . . .
C5 C 1.2010(7) 0.0853(5) 0.3408(2) 0.062(2) Uani 1 1 d . . . . .
H5 H 1.2496 0.1292 0.3507 0.074 Uiso 1 1 calc R U . . .
C6 C 1.1652(7) 0.0886(5) 0.30528(18) 0.0587(19) Uani 1 1 d . . . . .
C7 C 1.0936(8) 0.0190(6) 0.2967(2) 0.070(2) Uani 1 1 d . . . . .
C8 C 1.0354(9) 0.0016(8) 0.2627(2) 0.087(3) Uani 1 1 d . . . . .
H8A H 1.0414 0.0561 0.2474 0.131 Uiso 1 1 calc R U . . .
H8B H 0.9588 -0.0108 0.2677 0.131 Uiso 1 1 calc R U . . .
H8C H 1.0675 -0.0519 0.2507 0.131 Uiso 1 1 calc R U . . .
C9 C 1.2058(7) 0.1589(5) 0.2799(2) 0.064(2) Uani 1 1 d . . . . .
C10 C 1.1995(9) 0.2599(6) 0.2894(2) 0.077(3) Uani 1 1 d . . . . .
C11 C 1.2587(10) 0.3101(6) 0.2594(2) 0.083(3) Uani 1 1 d . . . . .
C12 C 1.2710(11) 0.2384(6) 0.2303(2) 0.082(3) Uani 1 1 d . . . . .
C13 C 1.2475(7) 0.1462(5) 0.2474(2) 0.0598(19) Uani 1 1 d . . . . .
C14 C 1.3689(9) -0.0338(6) 0.2763(2) 0.081(3) Uani 1 1 d . . . . .
H14A H 1.3727 0.0238 0.2900 0.121 Uiso 1 1 calc R U . . .
H14B H 1.4419 -0.0596 0.2737 0.121 Uiso 1 1 calc R U . . .
H14C H 1.3228 -0.0782 0.2889 0.121 Uiso 1 1 calc R U . . .
C15 C 1.3219(8) -0.0146(5) 0.2403(2) 0.063(2) Uani 1 1 d . . . . .
C16 C 1.2687(7) 0.0611(5) 0.22718(19) 0.0552(18) Uani 1 1 d . . . . .
C17 C 1.2413(7) 0.0519(5) 0.1909(2) 0.0574(19) Uani 1 1 d . . . . .
H17 H 1.2079 0.0998 0.1776 0.069 Uiso 1 1 calc R U . . .
C18 C 1.2668(6) -0.0309(5) 0.17690(19) 0.0554(18) Uani 1 1 d . . . . .
C19 C 1.2568(7) -0.0677(5) 0.1407(2) 0.0569(18) Uani 1 1 d . . . . .
C20 C 1.1772(8) -0.0555(5) 0.08141(19) 0.062(2) Uani 1 1 d . . . . .
H20 H 1.2494 -0.0638 0.0698 0.074 Uiso 1 1 calc R U . . .
C21 C 1.1153(9) 0.0185(6) 0.0608(2) 0.074(2) Uani 1 1 d . . . . .
H21A H 1.0418 0.0241 0.0704 0.111 Uiso 1 1 calc R U . . .
H21B H 1.1116 0.0010 0.0356 0.111 Uiso 1 1 calc R U . . .
H21C H 1.1529 0.0778 0.0631 0.111 Uiso 1 1 calc R U . . .
C101 C 1.3858(8) 0.0427(6) 0.4626(2) 0.070(2) Uani 1 1 d . . . . .
C102 C 1.4702(9) -0.0186(7) 0.4651(2) 0.079(3) Uani 1 1 d . . . . .
H102 H 1.4573 -0.0821 0.4603 0.095 Uiso 1 1 calc R U . . .
C103 C 1.5724(9) 0.0089(9) 0.4742(3) 0.089(3) Uani 1 1 d . . . . .
H103 H 1.6295 -0.0349 0.4756 0.107 Uiso 1 1 calc R U . . .
C104 C 1.5918(11) 0.1000(11) 0.4812(3) 0.105(4) Uani 1 1 d . . . . .
H104 H 1.6624 0.1190 0.4882 0.126 Uiso 1 1 calc R U . . .
C105 C 1.5107(11) 0.1643(9) 0.4784(3) 0.097(3) Uani 1 1 d . . . . .
H105 H 1.5255 0.2279 0.4823 0.116 Uiso 1 1 calc R U . . .
C106 C 1.4053(10) 0.1351(7) 0.4696(3) 0.085(3) Uani 1 1 d . . . . .
H106 H 1.3478 0.1787 0.4684 0.102 Uiso 1 1 calc R U . . .
C201 C 1.1215(7) -0.1469(5) 0.0817(2) 0.061(2) Uani 1 1 d . . . . .
C202 C 1.1612(10) -0.2205(6) 0.0615(3) 0.085(3) Uani 1 1 d . . . . .
H202 H 1.2246 -0.2136 0.0475 0.102 Uiso 1 1 calc R U . . .
C203 C 1.1056(13) -0.3047(7) 0.0625(3) 0.106(4) Uani 1 1 d . . . . .
H203 H 1.1316 -0.3546 0.0485 0.127 Uiso 1 1 calc R U . . .
C204 C 1.0170(10) -0.3175(7) 0.0824(3) 0.096(3) Uani 1 1 d . . . . .
H204 H 0.9821 -0.3759 0.0828 0.115 Uiso 1 1 calc R U . . .
C205 C 0.9769(10) -0.2459(8) 0.1024(3) 0.101(3) Uani 1 1 d . . . . .
H205 H 0.9139 -0.2545 0.1165 0.121 Uiso 1 1 calc R U . . .
C206 C 1.0286(10) -0.1608(7) 0.1017(3) 0.089(3) Uani 1 1 d . . . . .
H206 H 0.9998 -0.1112 0.1153 0.107 Uiso 1 1 calc R U . . .
F1 F 1.0945(7) 0.2894(4) 0.2898(2) 0.128(3) Uani 1 1 d . . . . .
F2 F 1.2369(8) 0.2796(4) 0.32110(14) 0.136(3) Uani 1 1 d . . . . .
F3 F 1.2218(7) 0.3887(4) 0.25026(15) 0.130(3) Uani 1 1 d . . . . .
F4 F 1.3616(7) 0.3284(5) 0.27204(19) 0.128(3) Uani 1 1 d . . . . .
F5 F 1.2005(8) 0.2579(4) 0.20427(15) 0.134(3) Uani 1 1 d . . . . .
F6 F 1.3678(8) 0.2411(4) 0.2150(2) 0.139(3) Uani 1 1 d . . . . .
S3 S 0.95699(19) 0.09460(14) 0.16024(6) 0.0667(6) Uani 1 1 d . . . . .
S4 S 0.7008(2) -0.14373(16) 0.08245(7) 0.0784(7) Uani 1 1 d . . . . .
O3 O 1.1500(5) 0.1766(4) 0.12484(15) 0.0654(14) Uani 1 1 d . . . . .
O4 O 0.6268(5) -0.3148(4) 0.11422(16) 0.0725(16) Uani 1 1 d . . . . .
N3 N 1.0671(6) 0.3052(4) 0.10369(16) 0.0588(16) Uani 1 1 d . . . . .
H3 H 1.0069 0.3378 0.1035 0.071 Uiso 1 1 calc R U . . .
N4 N 0.4709(6) -0.2650(4) 0.13851(18) 0.0623(16) Uani 1 1 d . . . . .
H4 H 0.4275 -0.2176 0.1421 0.075 Uiso 1 1 calc R U . . .
C22 C 1.1630(9) 0.4470(6) 0.0897(3) 0.081(3) Uani 1 1 d . . . . .
H22A H 1.0947 0.4712 0.0802 0.121 Uiso 1 1 calc R U . . .
H22B H 1.2238 0.4734 0.0763 0.121 Uiso 1 1 calc R U . . .
H22C H 1.1697 0.4640 0.1148 0.121 Uiso 1 1 calc R U . . .
C23 C 1.1645(6) 0.3428(5) 0.0861(2) 0.0593(19) Uani 1 1 d . . . . .
H23 H 1.2301 0.3185 0.0986 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0677(7) 0.2221(5) 0.1201(2) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.9609(7) 0.1889(5) 0.13152(18) 0.0545(18) Uani 1 1 d . . . . .
C26 C 0.8581(7) 0.2131(5) 0.1213(2) 0.0568(19) Uani 1 1 d . . . . .
H26 H 0.8432 0.2628 0.1055 0.068 Uiso 1 1 calc R U . . .
C27 C 0.7754(7) 0.1563(5) 0.1367(2) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.8214(8) 0.0890(5) 0.1586(2) 0.071(2) Uani 1 1 d . . . . .
C29 C 0.7598(9) 0.0161(6) 0.1794(2) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.6892 0.0408 0.1866 0.122 Uiso 1 1 calc R U . . .
H29B H 0.8013 -0.0010 0.2006 0.122 Uiso 1 1 calc R U . . .
H29C H 0.7492 -0.0385 0.1644 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6614(7) 0.1649(5) 0.12846(19) 0.0577(19) Uani 1 1 d . . . . .
C31 C 0.6040(7) 0.2547(5) 0.1352(2) 0.062(2) Uani 1 1 d . . . . .
C32 C 0.4900(6) 0.2420(6) 0.1194(2) 0.0594(19) Uani 1 1 d . . . . .
C33 C 0.4775(8) 0.1358(5) 0.1166(2) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.5911(7) 0.0995(5) 0.1168(2) 0.0619(19) Uani 1 1 d . . . . .
C35 C 0.7756(10) 0.0304(8) 0.0638(3) 0.096(3) Uani 1 1 d . . . . .
H35A H 0.7443 0.0912 0.0587 0.143 Uiso 1 1 calc R U . . .
H35B H 0.7906 -0.0018 0.0414 0.143 Uiso 1 1 calc R U . . .
H35C H 0.8431 0.0381 0.0772 0.143 Uiso 1 1 calc R U . . .
C36 C 0.6963(8) -0.0256(6) 0.0856(2) 0.073(2) Uani 1 1 d . . . . .
C37 C 0.6140(7) 0.0032(5) 0.1077(2) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.5541(6) -0.0726(5) 0.1214(2) 0.0565(18) Uani 1 1 d . . . . .
H38 H 0.4931 -0.0655 0.1366 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5927(7) -0.1574(5) 0.1106(2) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.5628(8) -0.2521(5) 0.1209(2) 0.062(2) Uani 1 1 d . . . . .
C41 C 0.4397(9) -0.3563(5) 0.1523(2) 0.075(3) Uani 1 1 d . . . . .
H41 H 0.5066 -0.3861 0.1620 0.090 Uiso 1 1 calc R U . . .
C42 C 0.3967(12) -0.4181(7) 0.1226(3) 0.112(4) Uani 1 1 d . . . . .
H42A H 0.3302 -0.3912 0.1128 0.167 Uiso 1 1 calc R U . . .
H42B H 0.3809 -0.4796 0.1321 0.167 Uiso 1 1 calc R U . . .
H42C H 0.4513 -0.4231 0.1038 0.167 Uiso 1 1 calc R U . . .
C301 C 1.1683(7) 0.3118(5) 0.0479(2) 0.0584(19) Uani 1 1 d . . . . .
C302 C 1.2577(9) 0.2673(7) 0.0336(2) 0.079(3) Uani 1 1 d . . . . .
H302 H 1.3184 0.2550 0.0484 0.095 Uiso 1 1 calc R U . . .
C303 C 1.2609(9) 0.2405(7) -0.0014(3) 0.079(3) Uani 1 1 d . . . . .
H303 H 1.3241 0.2112 -0.0103 0.095 Uiso 1 1 calc R U . . .
C304 C 1.1781(10) 0.2547(7) -0.0228(3) 0.086(3) Uani 1 1 d . . . . .
H304 H 1.1813 0.2352 -0.0469 0.103 Uiso 1 1 calc R U . . .
C305 C 1.0859(11) 0.2986(9) -0.0097(3) 0.108(4) Uani 1 1 d . . . . .
H305 H 1.0259 0.3091 -0.0250 0.130 Uiso 1 1 calc R U . . .
C306 C 1.0813(9) 0.3268(8) 0.0249(3) 0.090(3) Uani 1 1 d . . . . .
H306 H 1.0181 0.3569 0.0335 0.108 Uiso 1 1 calc R U . . .
C401 C 0.3629(10) -0.3436(5) 0.1825(3) 0.076(3) Uani 1 1 d . . . . .
C402 C 0.3979(13) -0.3396(6) 0.2169(3) 0.104(4) Uani 1 1 d . . . . .
H402 H 0.4733 -0.3470 0.2213 0.125 Uiso 1 1 calc R U . . .
C403 C 0.331(2) -0.3256(8) 0.2456(4) 0.143(7) Uani 1 1 d . . . . .
H403 H 0.3593 -0.3213 0.2691 0.172 Uiso 1 1 calc R U . . .
C404 C 0.220(2) -0.3180(11) 0.2390(7) 0.164(10) Uani 1 1 d . . . . .
H404 H 0.1709 -0.3112 0.2583 0.196 Uiso 1 1 calc R U . . .
C405 C 0.1823(16) -0.3201(10) 0.2052(6) 0.142(6) Uani 1 1 d . . . . .
H405 H 0.1072 -0.3123 0.2006 0.170 Uiso 1 1 calc R U . . .
C406 C 0.2540(13) -0.3338(7) 0.1775(4) 0.108(4) Uani 1 1 d . . . . .
H406 H 0.2264 -0.3366 0.1540 0.130 Uiso 1 1 calc R U . . .
F7 F 0.5970(5) 0.2725(3) 0.17032(13) 0.0836(14) Uani 1 1 d . . . . .
F8 F 0.6536(4) 0.3288(3) 0.12022(16) 0.0837(15) Uani 1 1 d . . . . .
F9 F 0.4118(5) 0.2829(3) 0.13820(14) 0.0811(14) Uani 1 1 d . . . . .
F10 F 0.4863(5) 0.2785(4) 0.08659(14) 0.0827(14) Uani 1 1 d . . . . .
F11 F 0.4208(4) 0.1057(3) 0.14459(16) 0.0909(16) Uani 1 1 d . . . . .
F12 F 0.4217(4) 0.1125(4) 0.08748(16) 0.0895(15) Uani 1 1 d . . . . .


_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
S1 C4 1.722(8) . ?
S1 C7 1.730(8) . ?
S2 C15 1.733(7) . ?
S2 C18 1.738(7) . ?
O1 C3 1.257(9) . ?
O2 C19 1.246(9) . ?
N1 C3 1.358(10) . ?
N1 C2 1.447(10) . ?
N1 H1 0.8800 . ?
N2 C19 1.332(10) . ?
N2 C20 1.473(10) . ?
N2 H2 0.8800 . ?
C1 C2 1.485(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.533(13) . ?
C2 H2A 1.0000 . ?
C3 C4 1.429(11) . ?
C4 C5 1.406(11) . ?
C5 C6 1.408(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(11) . ?
C6 C9 1.484(11) . ?
C7 C8 1.486(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.338(11) . ?
C9 C10 1.508(12) . ?
C10 F2 1.311(10) . ?
C10 F1 1.364(13) . ?
C10 C11 1.527(13) . ?
C11 F3 1.273(10) . ?
C11 F4 1.382(13) . ?
C11 C12 1.515(12) . ?
C12 F6 1.329(13) . ?
C12 F5 1.341(12) . ?
C12 C13 1.508(11) . ?
C13 C16 1.472(10) . ?
C14 C15 1.500(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.368(11) . ?
C16 C17 1.412(10) . ?
C17 C18 1.347(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.465(11) . ?
C20 C201 1.491(11) . ?
C20 C21 1.527(11) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.372(14) . ?
C101 C106 1.384(13) . ?
C102 C103 1.366(15) . ?
C102 H102 0.9500 . ?
C103 C104 1.366(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.371(18) . ?
C104 H104 0.9500 . ?
C105 C106 1.408(16) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.387(13) . ?
C201 C202 1.397(12) . ?
C202 C203 1.399(15) . ?
C202 H202 0.9500 . ?
C203 C204 1.337(16) . ?
C203 H203 0.9500 . ?
C204 C205 1.371(16) . ?
C204 H204 0.9500 . ?
C205 C206 1.387(15) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.676(11) . ?
S3 C25 1.742(7) . ?
S4 C39 1.716(9) . ?
S4 C36 1.716(9) . ?
O3 C24 1.224(9) . ?
O4 C40 1.229(9) . ?
N3 C24 1.353(9) . ?
N3 C23 1.475(10) . ?
N3 H3 0.8800 . ?
N4 C40 1.327(11) . ?
N4 C41 1.472(10) . ?
N4 H4 0.8800 . ?
C22 C23 1.515(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.507(11) . ?
C23 H23 1.0000 . ?
C24 C25 1.466(12) . ?
C25 C26 1.371(11) . ?
C26 C27 1.433(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(11) . ?
C27 C30 1.445(12) . ?
C28 C29 1.517(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.358(11) . ?
C30 C31 1.502(11) . ?
C31 F7 1.349(9) . ?
C31 F8 1.357(9) . ?
C31 C32 1.540(12) . ?
C32 F9 1.335(9) . ?
C32 F10 1.341(9) . ?
C32 C33 1.549(12) . ?
C33 F12 1.337(10) . ?
C33 F11 1.337(10) . ?
C33 C34 1.496(12) . ?
C34 C37 1.464(11) . ?
C35 C36 1.511(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.377(12) . ?
C37 C38 1.420(10) . ?
C38 C39 1.377(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.471(11) . ?
C41 C401 1.492(14) . ?
C41 C42 1.526(13) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C301 C302 1.385(12) . ?
C301 C306 1.395(13) . ?
C302 C303 1.372(13) . ?
C302 H302 0.9500 . ?
C303 C304 1.317(14) . ?
C303 H303 0.9500 . ?
C304 C305 1.393(16) . ?
C304 H304 0.9500 . ?
C305 C306 1.366(14) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C401 C406 1.363(16) . ?
C401 C402 1.366(15) . ?
C402 C403 1.37(2) . ?
C402 H402 0.9500 . ?
C403 C404 1.40(3) . ?
C403 H403 0.9500 . ?
C404 C405 1.35(3) . ?
C404 H404 0.9500 . ?
C405 C406 1.38(2) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 93.5(4) . . ?
C15 S2 C18 91.7(4) . . ?
C3 N1 C2 123.0(7) . . ?
C3 N1 H1 118.5 . . ?
C2 N1 H1 118.5 . . ?
C19 N2 C20 121.2(6) . . ?
C19 N2 H2 119.4 . . ?
C20 N2 H2 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 113.0(8) . . ?
N1 C2 C101 110.5(7) . . ?
C1 C2 C101 114.6(8) . . ?
N1 C2 H2A 106.0 . . ?
C1 C2 H2A 106.0 . . ?
C101 C2 H2A 106.0 . . ?
O1 C3 N1 120.1(7) . . ?
O1 C3 C4 121.3(7) . . ?
N1 C3 C4 118.7(7) . . ?
C5 C4 C3 129.8(7) . . ?
C5 C4 S1 109.4(6) . . ?
C3 C4 S1 120.7(6) . . ?
C4 C5 C6 113.3(7) . . ?
C4 C5 H5 123.3 . . ?
C6 C5 H5 123.3 . . ?
C7 C6 C5 113.5(7) . . ?
C7 C6 C9 124.6(7) . . ?
C5 C6 C9 121.9(7) . . ?
C6 C7 C8 129.4(7) . . ?
C6 C7 S1 110.2(6) . . ?
C8 C7 S1 120.4(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 128.6(7) . . ?
C13 C9 C10 111.7(7) . . ?
C6 C9 C10 119.7(7) . . ?
F2 C10 F1 104.8(9) . . ?
F2 C10 C9 114.1(8) . . ?
F1 C10 C9 110.8(8) . . ?
F2 C10 C11 113.6(9) . . ?
F1 C10 C11 108.3(8) . . ?
C9 C10 C11 105.2(7) . . ?
F3 C11 F4 104.5(8) . . ?
F3 C11 C12 117.0(8) . . ?
F4 C11 C12 106.7(9) . . ?
F3 C11 C10 117.0(9) . . ?
F4 C11 C10 106.0(8) . . ?
C12 C11 C10 104.7(7) . . ?
F6 C12 F5 105.0(8) . . ?
F6 C12 C13 112.6(8) . . ?
F5 C12 C13 111.9(9) . . ?
F6 C12 C11 112.6(9) . . ?
F5 C12 C11 108.6(9) . . ?
C13 C12 C11 106.3(7) . . ?
C9 C13 C16 130.9(7) . . ?
C9 C13 C12 109.9(7) . . ?
C16 C13 C12 119.2(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 131.3(7) . . ?
C16 C15 S2 110.7(6) . . ?
C14 C15 S2 118.1(6) . . ?
C15 C16 C17 112.8(7) . . ?
C15 C16 C13 124.7(7) . . ?
C17 C16 C13 122.4(6) . . ?
C18 C17 C16 113.9(7) . . ?
C18 C17 H17 123.0 . . ?
C16 C17 H17 123.0 . . ?
C17 C18 C19 131.8(7) . . ?
C17 C18 S2 110.7(6) . . ?
C19 C18 S2 117.1(6) . . ?
O2 C19 N2 120.8(7) . . ?
O2 C19 C18 121.3(7) . . ?
N2 C19 C18 117.8(7) . . ?
N2 C20 C201 111.6(6) . . ?
N2 C20 C21 108.1(6) . . ?
C201 C20 C21 113.3(7) . . ?
N2 C20 H20 107.9 . . ?
C201 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.8(10) . . ?
C102 C101 C2 121.7(9) . . ?
C106 C101 C2 119.6(9) . . ?
C103 C102 C101 121.9(10) . . ?
C103 C102 H102 119.0 . . ?
C101 C102 H102 119.0 . . ?
C102 C103 C104 119.5(11) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 H103 120.3 . . ?
C103 C104 C105 120.8(12) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C106 119.3(11) . . ?
C104 C105 H105 120.3 . . ?
C106 C105 H105 120.3 . . ?
C101 C106 C105 119.6(11) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
C206 C201 C202 118.3(8) . . ?
C206 C201 C20 120.9(8) . . ?
C202 C201 C20 120.8(8) . . ?
C201 C202 C203 118.6(10) . . ?
C201 C202 H202 120.7 . . ?
C203 C202 H202 120.7 . . ?
C204 C203 C202 122.4(10) . . ?
C204 C203 H203 118.8 . . ?
C202 C203 H203 118.8 . . ?
C203 C204 C205 119.8(10) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 H204 120.1 . . ?
C204 C205 C206 119.7(11) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C201 C206 C205 121.2(10) . . ?
C201 C206 H206 119.4 . . ?
C205 C206 H206 119.4 . . ?
C28 S3 C25 92.5(4) . . ?
C39 S4 C36 92.7(4) . . ?
C24 N3 C23 121.9(7) . . ?
C24 N3 H3 119.0 . . ?
C23 N3 H3 119.0 . . ?
C40 N4 C41 121.7(7) . . ?
C40 N4 H4 119.1 . . ?
C41 N4 H4 119.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C301 110.1(6) . . ?
N3 C23 C22 108.5(7) . . ?
C301 C23 C22 112.5(7) . . ?
N3 C23 H23 108.6 . . ?
C301 C23 H23 108.6 . . ?
C22 C23 H23 108.6 . . ?
O3 C24 N3 123.3(8) . . ?
O3 C24 C25 121.8(7) . . ?
N3 C24 C25 114.8(7) . . ?
C26 C25 C24 131.7(7) . . ?
C26 C25 S3 110.4(6) . . ?
C24 C25 S3 117.6(6) . . ?
C25 C26 C27 113.5(7) . . ?
C25 C26 H26 123.2 . . ?
C27 C26 H26 123.2 . . ?
C28 C27 C26 110.5(8) . . ?
C28 C27 C30 125.6(7) . . ?
C26 C27 C30 123.9(7) . . ?
C27 C28 C29 125.9(9) . . ?
C27 C28 S3 113.2(6) . . ?
C29 C28 S3 121.0(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 129.1(7) . . ?
C34 C30 C31 110.9(8) . . ?
C27 C30 C31 119.8(7) . . ?
F7 C31 F8 106.5(6) . . ?
F7 C31 C30 111.2(6) . . ?
F8 C31 C30 113.7(7) . . ?
F7 C31 C32 110.1(7) . . ?
F8 C31 C32 110.2(6) . . ?
C30 C31 C32 105.2(7) . . ?
F9 C32 F10 106.8(7) . . ?
F9 C32 C31 113.7(7) . . ?
F10 C32 C31 109.8(6) . . ?
F9 C32 C33 113.8(6) . . ?
F10 C32 C33 109.0(7) . . ?
C31 C32 C33 103.6(6) . . ?
F12 C33 F11 107.1(8) . . ?
F12 C33 C34 113.5(7) . . ?
F11 C33 C34 111.8(7) . . ?
F12 C33 C32 110.8(7) . . ?
F11 C33 C32 108.8(6) . . ?
C34 C33 C32 104.8(7) . . ?
C30 C34 C37 128.1(8) . . ?
C30 C34 C33 110.8(7) . . ?
C37 C34 C33 120.9(7) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 130.0(8) . . ?
C37 C36 S4 111.5(7) . . ?
C35 C36 S4 118.5(7) . . ?
C36 C37 C38 111.7(7) . . ?
C36 C37 C34 124.9(7) . . ?
C38 C37 C34 123.4(7) . . ?
C39 C38 C37 113.7(7) . . ?
C39 C38 H38 123.2 . . ?
C37 C38 H38 123.2 . . ?
C38 C39 C40 131.8(8) . . ?
C38 C39 S4 110.4(6) . . ?
C40 C39 S4 117.7(6) . . ?
O4 C40 N4 123.2(7) . . ?
O4 C40 C39 118.3(8) . . ?
N4 C40 C39 118.5(7) . . ?
N4 C41 C401 108.9(6) . . ?
N4 C41 C42 111.1(7) . . ?
C401 C41 C42 114.2(9) . . ?
N4 C41 H41 107.5 . . ?
C401 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C302 C301 C306 116.4(8) . . ?
C302 C301 C23 122.2(7) . . ?
C306 C301 C23 121.3(8) . . ?
C303 C302 C301 121.7(9) . . ?
C303 C302 H302 119.2 . . ?
C301 C302 H302 119.2 . . ?
C304 C303 C302 121.4(10) . . ?
C304 C303 H303 119.3 . . ?
C302 C303 H303 119.3 . . ?
C303 C304 C305 119.2(10) . . ?
C303 C304 H304 120.4 . . ?
C305 C304 H304 120.4 . . ?
C306 C305 C304 120.5(11) . . ?
C306 C305 H305 119.8 . . ?
C304 C305 H305 119.8 . . ?
C305 C306 C301 120.8(10) . . ?
C305 C306 H306 119.6 . . ?
C301 C306 H306 119.6 . . ?
C406 C401 C402 116.0(12) . . ?
C406 C401 C41 122.2(11) . . ?
C402 C401 C41 121.7(11) . . ?
C401 C402 C403 124.1(15) . . ?
C401 C402 H402 117.9 . . ?
C403 C402 H402 117.9 . . ?
C402 C403 C404 117.4(18) . . ?
C402 C403 H403 121.3 . . ?
C404 C403 H403 121.3 . . ?
C405 C404 C403 120.2(18) . . ?
C405 C404 H404 119.9 . . ?
C403 C404 H404 119.9 . . ?
C404 C405 C406 119(2) . . ?
C404 C405 H405 120.3 . . ?
C406 C405 H405 120.3 . . ?
C401 C406 C405 122.7(15) . . ?
C401 C406 H406 118.6 . . ?
C405 C406 H406 118.6 . . ?

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
C3 N1 C2 C1 -74.9(11) . . . . ?
C3 N1 C2 C101 155.2(8) . . . . ?
C2 N1 C3 O1 -0.5(12) . . . . ?
C2 N1 C3 C4 -179.4(7) . . . . ?
O1 C3 C4 C5 174.6(8) . . . . ?
N1 C3 C4 C5 -6.5(13) . . . . ?
O1 C3 C4 S1 -2.2(11) . . . . ?
N1 C3 C4 S1 176.6(6) . . . . ?
C7 S1 C4 C5 2.1(7) . . . . ?
C7 S1 C4 C3 179.6(7) . . . . ?
C3 C4 C5 C6 -179.3(8) . . . . ?
S1 C4 C5 C6 -2.2(9) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C4 C5 C6 C9 -176.7(7) . . . . ?
C5 C6 C7 C8 177.3(10) . . . . ?
C9 C6 C7 C8 -5.1(16) . . . . ?
C5 C6 C7 S1 0.6(10) . . . . ?
C9 C6 C7 S1 178.3(7) . . . . ?
C4 S1 C7 C6 -1.6(7) . . . . ?
C4 S1 C7 C8 -178.6(9) . . . . ?
C7 C6 C9 C13 -49.1(14) . . . . ?
C5 C6 C9 C13 128.3(10) . . . . ?
C7 C6 C9 C10 129.0(10) . . . . ?
C5 C6 C9 C10 -53.5(12) . . . . ?
C13 C9 C10 F2 -132.6(9) . . . . ?
C6 C9 C10 F2 48.9(13) . . . . ?
C13 C9 C10 F1 109.3(9) . . . . ?
C6 C9 C10 F1 -69.1(10) . . . . ?
C13 C9 C10 C11 -7.5(11) . . . . ?
C6 C9 C10 C11 174.1(9) . . . . ?
F2 C10 C11 F3 -89.7(13) . . . . ?
F1 C10 C11 F3 26.3(12) . . . . ?
C9 C10 C11 F3 144.8(9) . . . . ?
F2 C10 C11 F4 26.3(11) . . . . ?
F1 C10 C11 F4 142.3(8) . . . . ?
C9 C10 C11 F4 -99.2(8) . . . . ?
F2 C10 C11 C12 139.0(10) . . . . ?
F1 C10 C11 C12 -105.1(10) . . . . ?
C9 C10 C11 C12 13.5(11) . . . . ?
F3 C11 C12 F6 90.3(13) . . . . ?
F4 C11 C12 F6 -26.2(10) . . . . ?
C10 C11 C12 F6 -138.4(9) . . . . ?
F3 C11 C12 F5 -25.6(14) . . . . ?
F4 C11 C12 F5 -142.1(9) . . . . ?
C10 C11 C12 F5 105.8(10) . . . . ?
F3 C11 C12 C13 -146.1(10) . . . . ?
F4 C11 C12 C13 97.4(9) . . . . ?
C10 C11 C12 C13 -14.7(12) . . . . ?
C6 C9 C13 C16 -1.7(16) . . . . ?
C10 C9 C13 C16 -180.0(9) . . . . ?
C6 C9 C13 C12 176.2(9) . . . . ?
C10 C9 C13 C12 -2.0(11) . . . . ?
F6 C12 C13 C9 134.5(9) . . . . ?
F5 C12 C13 C9 -107.5(9) . . . . ?
C11 C12 C13 C9 10.8(12) . . . . ?
F6 C12 C13 C16 -47.3(11) . . . . ?
F5 C12 C13 C16 70.7(12) . . . . ?
C11 C12 C13 C16 -171.0(9) . . . . ?
C18 S2 C15 C16 -0.8(7) . . . . ?
C18 S2 C15 C14 180.0(8) . . . . ?
C14 C15 C16 C17 177.7(9) . . . . ?
S2 C15 C16 C17 -1.4(9) . . . . ?
C14 C15 C16 C13 1.5(16) . . . . ?
S2 C15 C16 C13 -177.5(6) . . . . ?
C9 C13 C16 C15 -49.0(14) . . . . ?
C12 C13 C16 C15 133.2(10) . . . . ?
C9 C13 C16 C17 135.2(10) . . . . ?
C12 C13 C16 C17 -42.6(12) . . . . ?
C15 C16 C17 C18 3.7(11) . . . . ?
C13 C16 C17 C18 180.0(7) . . . . ?
C16 C17 C18 C19 -177.3(8) . . . . ?
C16 C17 C18 S2 -4.3(9) . . . . ?
C15 S2 C18 C17 2.9(7) . . . . ?
C15 S2 C18 C19 177.0(7) . . . . ?
C20 N2 C19 O2 -0.5(12) . . . . ?
C20 N2 C19 C18 -176.9(7) . . . . ?
C17 C18 C19 O2 170.1(8) . . . . ?
S2 C18 C19 O2 -2.6(10) . . . . ?
C17 C18 C19 N2 -13.6(13) . . . . ?
S2 C18 C19 N2 173.8(6) . . . . ?
C19 N2 C20 C201 60.9(10) . . . . ?
C19 N2 C20 C21 -173.9(8) . . . . ?
N1 C2 C101 C102 -102.0(9) . . . . ?
C1 C2 C101 C102 129.0(9) . . . . ?
N1 C2 C101 C106 78.5(10) . . . . ?
C1 C2 C101 C106 -50.5(12) . . . . ?
C106 C101 C102 C103 0.1(13) . . . . ?
C2 C101 C102 C103 -179.4(8) . . . . ?
C101 C102 C103 C104 0.2(14) . . . . ?
C102 C103 C104 C105 -1.7(16) . . . . ?
C103 C104 C105 C106 2.7(17) . . . . ?
C102 C101 C106 C105 1.0(14) . . . . ?
C2 C101 C106 C105 -179.5(9) . . . . ?
C104 C105 C106 C101 -2.4(16) . . . . ?
N2 C20 C201 C206 49.9(11) . . . . ?
C21 C20 C201 C206 -72.4(10) . . . . ?
N2 C20 C201 C202 -130.6(9) . . . . ?
C21 C20 C201 C202 107.1(9) . . . . ?
C206 C201 C202 C203 0.0(15) . . . . ?
C20 C201 C202 C203 -179.6(9) . . . . ?
C201 C202 C203 C204 -1.0(18) . . . . ?
C202 C203 C204 C205 1.1(19) . . . . ?
C203 C204 C205 C206 -0.1(18) . . . . ?
C202 C201 C206 C205 1.0(15) . . . . ?
C20 C201 C206 C205 -179.5(10) . . . . ?
C204 C205 C206 C201 -0.9(17) . . . . ?
C24 N3 C23 C301 89.2(8) . . . . ?
C24 N3 C23 C22 -147.3(7) . . . . ?
C23 N3 C24 O3 7.7(11) . . . . ?
C23 N3 C24 C25 -171.2(6) . . . . ?
O3 C24 C25 C26 -159.8(8) . . . . ?
N3 C24 C25 C26 19.1(11) . . . . ?
O3 C24 C25 S3 13.3(9) . . . . ?
N3 C24 C25 S3 -167.7(5) . . . . ?
C28 S3 C25 C26 -0.4(6) . . . . ?
C28 S3 C25 C24 -175.0(6) . . . . ?
C24 C25 C26 C27 173.9(7) . . . . ?
S3 C25 C26 C27 0.4(8) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C25 C26 C27 C30 -176.5(7) . . . . ?
C26 C27 C28 C29 -179.8(7) . . . . ?
C30 C27 C28 C29 -3.5(12) . . . . ?
C26 C27 C28 S3 -0.2(8) . . . . ?
C30 C27 C28 S3 176.1(6) . . . . ?
C25 S3 C28 C27 0.4(6) . . . . ?
C25 S3 C28 C29 180.0(7) . . . . ?
C28 C27 C30 C34 -50.4(12) . . . . ?
C26 C27 C30 C34 125.5(9) . . . . ?
C28 C27 C30 C31 125.1(8) . . . . ?
C26 C27 C30 C31 -59.1(10) . . . . ?
C34 C30 C31 F7 108.7(8) . . . . ?
C27 C30 C31 F7 -67.5(9) . . . . ?
C34 C30 C31 F8 -131.1(7) . . . . ?
C27 C30 C31 F8 52.7(10) . . . . ?
C34 C30 C31 C32 -10.4(8) . . . . ?
C27 C30 C31 C32 173.4(6) . . . . ?
F7 C31 C32 F9 23.4(9) . . . . ?
F8 C31 C32 F9 -93.8(8) . . . . ?
C30 C31 C32 F9 143.3(7) . . . . ?
F7 C31 C32 F10 143.1(6) . . . . ?
F8 C31 C32 F10 25.8(9) . . . . ?
C30 C31 C32 F10 -97.1(7) . . . . ?
F7 C31 C32 C33 -100.6(7) . . . . ?
F8 C31 C32 C33 142.2(6) . . . . ?
C30 C31 C32 C33 19.2(8) . . . . ?
F9 C32 C33 F12 92.0(8) . . . . ?
F10 C32 C33 F12 -27.0(9) . . . . ?
C31 C32 C33 F12 -144.0(7) . . . . ?
F9 C32 C33 F11 -25.4(10) . . . . ?
F10 C32 C33 F11 -144.5(7) . . . . ?
C31 C32 C33 F11 98.6(8) . . . . ?
F9 C32 C33 C34 -145.2(7) . . . . ?
F10 C32 C33 C34 95.7(7) . . . . ?
C31 C32 C33 C34 -21.2(8) . . . . ?
C27 C30 C34 C37 -3.5(13) . . . . ?
C31 C30 C34 C37 -179.3(7) . . . . ?
C27 C30 C34 C33 172.1(7) . . . . ?
C31 C30 C34 C33 -3.6(9) . . . . ?
F12 C33 C34 C30 137.1(7) . . . . ?
F11 C33 C34 C30 -101.7(8) . . . . ?
C32 C33 C34 C30 16.0(9) . . . . ?
F12 C33 C34 C37 -46.9(10) . . . . ?
F11 C33 C34 C37 74.3(9) . . . . ?
C32 C33 C34 C37 -168.0(7) . . . . ?
C39 S4 C36 C37 0.0(7) . . . . ?
C39 S4 C36 C35 -177.6(8) . . . . ?
C35 C36 C37 C38 176.3(10) . . . . ?
S4 C36 C37 C38 -0.9(10) . . . . ?
C35 C36 C37 C34 -4.9(16) . . . . ?
S4 C36 C37 C34 177.8(7) . . . . ?
C30 C34 C37 C36 -49.4(13) . . . . ?
C33 C34 C37 C36 135.3(9) . . . . ?
C30 C34 C37 C38 129.2(9) . . . . ?
C33 C34 C37 C38 -46.1(12) . . . . ?
C36 C37 C38 C39 1.7(11) . . . . ?
C34 C37 C38 C39 -177.0(8) . . . . ?
C37 C38 C39 C40 173.4(9) . . . . ?
C37 C38 C39 S4 -1.7(9) . . . . ?
C36 S4 C39 C38 1.0(7) . . . . ?
C36 S4 C39 C40 -174.9(7) . . . . ?
C41 N4 C40 O4 1.4(12) . . . . ?
C41 N4 C40 C39 -174.9(7) . . . . ?
C38 C39 C40 O4 -162.0(9) . . . . ?
S4 C39 C40 O4 12.8(10) . . . . ?
C38 C39 C40 N4 14.4(13) . . . . ?
S4 C39 C40 N4 -170.8(6) . . . . ?
C40 N4 C41 C401 156.2(8) . . . . ?
C40 N4 C41 C42 -77.2(12) . . . . ?
N3 C23 C301 C302 -126.1(8) . . . . ?
C22 C23 C301 C302 112.8(9) . . . . ?
N3 C23 C301 C306 54.2(10) . . . . ?
C22 C23 C301 C306 -67.0(11) . . . . ?
C306 C301 C302 C303 0.8(14) . . . . ?
C23 C301 C302 C303 -179.0(9) . . . . ?
C301 C302 C303 C304 -1.1(16) . . . . ?
C302 C303 C304 C305 0.6(17) . . . . ?
C303 C304 C305 C306 0.0(18) . . . . ?
C304 C305 C306 C301 -0.3(18) . . . . ?
C302 C301 C306 C305 -0.1(15) . . . . ?
C23 C301 C306 C305 179.7(10) . . . . ?
N4 C41 C401 C406 85.9(10) . . . . ?
C42 C41 C401 C406 -38.8(12) . . . . ?
N4 C41 C401 C402 -93.1(10) . . . . ?
C42 C41 C401 C402 142.2(9) . . . . ?
C406 C401 C402 C403 -0.8(14) . . . . ?
C41 C401 C402 C403 178.3(9) . . . . ?
C401 C402 C403 C404 2.1(18) . . . . ?
C402 C403 C404 C405 -3(2) . . . . ?
C403 C404 C405 C406 3(2) . . . . ?
C402 C401 C406 C405 0.4(15) . . . . ?
C41 C401 C406 C405 -178.7(10) . . . . ?
C404 C405 C406 C401 -1.4(19) . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061


_exptl_crystal_recrystallization_method 'vapor diffusion method'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_MeOH_36_140K
_database_code_depnum_ccdc_archive 'CCDC 1938362'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.3376(6)
_cell_length_b                   14.6395(7)
_cell_length_c                   19.3056(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.583(8)
_cell_angle_gamma                90
_cell_volume                     3341.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    76007
_cell_measurement_theta_min      0.657
_cell_measurement_theta_max      16.004

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            76007
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.657
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15182
_reflns_number_gt                14308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1027P)²+1.4751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15182
_refine_ls_number_parameters     841
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80617(11) 1.20561(8) 0.41885(7) 0.0582(3) Uani 1 1 d . . . . .
S2 S 0.63771(14) 1.24940(12) 0.66326(8) 0.0734(5) Uani 1 1 d . . . . .
O1 O 0.7093(3) 1.1579(2) 0.26707(18) 0.0469(7) Uani 1 1 d . . . . .
O2 O 0.7499(3) 1.2145(2) 0.81737(19) 0.0535(8) Uani 1 1 d . . . . .
N1 N 0.5840(3) 1.2737(2) 0.23412(18) 0.0369(6) Uani 1 1 d . . . . .
H1 H 0.5525 1.3222 0.2472 0.044 Uiso 1 1 calc R U . . .
N2 N 0.8706(3) 1.3342(3) 0.8385(2) 0.0453(8) Uani 1 1 d . . . . .
H2 H 0.8975 1.3810 0.8200 0.054 Uiso 1 1 calc R U . . .
C1 C 0.4700(5) 1.3130(3) 0.1136(3) 0.0557(12) Uani 1 1 d . . . . .
H1A H 0.4042 1.3240 0.1313 0.084 Uiso 1 1 calc R U . . .
H1B H 0.4445 1.2922 0.0633 0.084 Uiso 1 1 calc R U . . .
H1C H 0.5132 1.3698 0.1164 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5450(4) 1.2399(3) 0.1601(2) 0.0416(8) Uani 1 1 d . . . . .
H2A H 0.6128 1.2318 0.1421 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6679(3) 1.2303(3) 0.2817(2) 0.0380(8) Uani 1 1 d . . . . .
C4 C 0.7115(4) 1.2703(3) 0.3546(2) 0.0437(9) Uani 1 1 d . . . . .
C5 C 0.6944(4) 1.3540(3) 0.3801(2) 0.0404(8) Uani 1 1 d . . . . .
H5 H 0.6487 1.4003 0.3516 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7535(4) 1.3639(3) 0.4551(2) 0.0471(10) Uani 1 1 d . . . . .
C7 C 0.8185(5) 1.2892(3) 0.4838(3) 0.0579(13) Uani 1 1 d . . . . .
C8 C 0.8969(6) 1.2722(5) 0.5571(4) 0.0783(19) Uani 1 1 d . . . . .
H8A H 0.9181 1.3305 0.5822 0.117 Uiso 1 1 calc R U . . .
H8B H 0.9650 1.2411 0.5527 0.117 Uiso 1 1 calc R U . . .
H8C H 0.8592 1.2337 0.5848 0.117 Uiso 1 1 calc R U . . .
C9 C 0.7441(5) 1.4478(3) 0.4945(2) 0.0506(10) Uani 1 1 d . . . . .
C10 C 0.7453(8) 1.5380(4) 0.4591(3) 0.079(2) Uani 1 1 d . . . . .
C11 C 0.7613(7) 1.6098(3) 0.5195(3) 0.0696(17) Uani 1 1 d . . . . .
C12 C 0.7279(6) 1.5587(4) 0.5798(3) 0.0680(16) Uani 1 1 d . . . . .
C13 C 0.7300(4) 1.4589(3) 0.5612(2) 0.0498(10) Uani 1 1 d . . . . .
C14 C 0.5493(6) 1.3022(7) 0.5199(4) 0.092(3) Uani 1 1 d . . . . .
H14A H 0.5405 1.3580 0.4907 0.138 Uiso 1 1 calc R U . . .
H14B H 0.4763 1.2853 0.5269 0.138 Uiso 1 1 calc R U . . .
H14C H 0.5763 1.2526 0.4950 0.138 Uiso 1 1 calc R U . . .
C15 C 0.6331(5) 1.3187(5) 0.5917(3) 0.0697(16) Uani 1 1 d . . . . .
C16 C 0.7124(4) 1.3888(3) 0.6100(2) 0.0497(10) Uani 1 1 d . . . . .
C17 C 0.7759(3) 1.3837(3) 0.6843(2) 0.0412(8) Uani 1 1 d . . . . .
H17 H 0.8327 1.4266 0.7069 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7470(4) 1.3116(3) 0.7193(2) 0.0459(9) Uani 1 1 d . . . . .
C19 C 0.7900(3) 1.2819(3) 0.7955(2) 0.0419(8) Uani 1 1 d . . . . .
C20 C 0.9151(4) 1.3147(3) 0.9165(2) 0.0493(10) Uani 1 1 d . . . . .
H20 H 0.8620 1.2712 0.9300 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9161(5) 1.4026(4) 0.9580(3) 0.0650(14) Uani 1 1 d . . . . .
H21A H 0.9599 1.4489 0.9410 0.098 Uiso 1 1 calc R U . . .
H21B H 0.9506 1.3915 1.0096 0.098 Uiso 1 1 calc R U . . .
H21C H 0.8383 1.4242 0.9501 0.098 Uiso 1 1 calc R U . . .
C101 C 0.4865(3) 1.1475(3) 0.1558(2) 0.0449(9) Uani 1 1 d . . . . .
C102 C 0.4949(5) 1.0865(3) 0.1033(3) 0.0558(11) Uani 1 1 d . . . . .
H102 H 0.5355 1.1031 0.0702 0.067 Uiso 1 1 calc R U . . .
C103 C 0.4441(5) 0.9997(4) 0.0981(4) 0.0666(15) Uani 1 1 d . . . . .
H103 H 0.4513 0.9579 0.0621 0.080 Uiso 1 1 calc R U . . .
C104 C 0.3851(5) 0.9763(4) 0.1444(4) 0.0723(17) Uani 1 1 d . . . . .
H104 H 0.3522 0.9173 0.1416 0.087 Uiso 1 1 calc R U . . .
C105 C 0.3723(5) 1.0372(5) 0.1954(4) 0.0754(17) Uani 1 1 d . . . . .
H105 H 0.3283 1.0208 0.2266 0.090 Uiso 1 1 calc R U . . .
C106 C 0.4239(5) 1.1238(4) 0.2021(3) 0.0621(13) Uani 1 1 d . . . . .
H106 H 0.4157 1.1655 0.2380 0.075 Uiso 1 1 calc R U . . .
C201 C 1.0297(4) 1.2702(3) 0.9340(2) 0.0443(9) Uani 1 1 d . . . . .
C202 C 1.0482(6) 1.1846(3) 0.9658(3) 0.0623(14) Uani 1 1 d . . . . .
H202 H 0.9872 1.1522 0.9753 0.075 Uiso 1 1 calc R U . . .
C203 C 1.1556(7) 1.1457(4) 0.9840(3) 0.078(2) Uani 1 1 d . . . . .
H203 H 1.1677 1.0873 1.0063 0.093 Uiso 1 1 calc R U . . .
C204 C 1.2446(6) 1.1916(5) 0.9698(3) 0.0748(18) Uani 1 1 d . . . . .
H204 H 1.3175 1.1642 0.9816 0.090 Uiso 1 1 calc R U . . .
C205 C 1.2282(5) 1.2761(5) 0.9387(3) 0.0675(14) Uani 1 1 d . . . . .
H205 H 1.2897 1.3080 0.9295 0.081 Uiso 1 1 calc R U . . .
C206 C 1.1204(4) 1.3157(4) 0.9205(3) 0.0516(10) Uani 1 1 d . . . . .
H206 H 1.1092 1.3744 0.8987 0.062 Uiso 1 1 calc R U . . .
F1 F 0.8294(8) 1.5469(3) 0.4280(3) 0.146(3) Uani 1 1 d . . . . .
F2 F 0.6493(7) 1.5551(3) 0.4073(2) 0.145(3) Uani 1 1 d . . . . .
F3 F 0.8692(5) 1.6321(4) 0.5449(3) 0.1020(14) Uani 1 1 d . . . . .
F4 F 0.7014(5) 1.6854(3) 0.49916(19) 0.1034(17) Uani 1 1 d . . . . .
F5 F 0.7930(6) 1.5793(3) 0.64533(19) 0.1090(19) Uani 1 1 d . . . . .
F6 F 0.6239(6) 1.5863(3) 0.5812(3) 0.1175(19) Uani 1 1 d . . . . .
S3 S 0.62188(9) 0.89227(7) 0.67422(5) 0.0445(2) Uani 1 1 d . . . . .
S4 S 0.92259(10) 0.64713(9) 0.83386(7) 0.0528(3) Uani 1 1 d . . . . .
O3 O 0.4629(3) 0.9658(2) 0.75518(18) 0.0453(6) Uani 1 1 d . . . . .
N3 N 0.5677(3) 1.0918(2) 0.7990(2) 0.0404(7) Uani 1 1 d . . . . .
H3 H 0.6243 1.1262 0.7954 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4208(4) 1.1999(3) 0.8069(3) 0.0514(10) Uani 1 1 d . . . . .
H22A H 0.4655 1.2513 0.7976 0.077 Uiso 1 1 calc R U . . .
H22B H 0.3747 1.2202 0.8378 0.077 Uiso 1 1 calc R U . . .
H22C H 0.3713 1.1771 0.7610 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4994(3) 1.1242(3) 0.8445(2) 0.0391(8) Uani 1 1 d . . . . .
H23 H 0.4519 1.0721 0.8526 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5493(3) 1.0130(3) 0.7624(2) 0.0363(7) Uani 1 1 d . . . . .
C25 C 0.6429(3) 0.9819(3) 0.7352(2) 0.0370(7) Uani 1 1 d . . . . .
C26 C 0.7544(3) 1.0062(3) 0.7575(2) 0.0360(7) Uani 1 1 d . . . . .
H26 H 0.7825 1.0557 0.7895 0.043 Uiso 1 1 calc R U . . .
C27 C 0.8241(3) 0.9498(3) 0.7281(2) 0.0366(7) Uani 1 1 d . . . . .
C28 C 0.7639(4) 0.8855(3) 0.6803(2) 0.0421(8) Uani 1 1 d . . . . .
C29 C 0.8057(5) 0.8158(3) 0.6373(3) 0.0568(12) Uani 1 1 d . . . . .
H29A H 0.8826 0.8315 0.6368 0.085 Uiso 1 1 calc R U . . .
H29B H 0.7558 0.8148 0.5877 0.085 Uiso 1 1 calc R U . . .
H29C H 0.8059 0.7554 0.6593 0.085 Uiso 1 1 calc R U . . .
C30 C 0.9471(4) 0.9565(3) 0.7503(2) 0.0394(8) Uani 1 1 d . . . . .
C32 C 1.1329(4) 1.0225(3) 0.7705(3) 0.0504(10) Uani 1 1 d . . . . .
C34 C 1.0220(4) 0.8892(3) 0.7782(2) 0.0443(8) Uani 1 1 d . . . . .
C35 C 0.8570(4) 0.8210(4) 0.8660(3) 0.0591(13) Uani 1 1 d . . . . .
H35A H 0.8928 0.8808 0.8792 0.089 Uiso 1 1 calc R U . . .
H35B H 0.8507 0.7898 0.9096 0.089 Uiso 1 1 calc R U . . .
H35C H 0.7815 0.8294 0.8323 0.089 Uiso 1 1 calc R U . . .
C36 C 0.9270(4) 0.7650(3) 0.8309(2) 0.0461(9) Uani 1 1 d . . . . .
C37 C 0.9995(4) 0.7928(3) 0.7918(2) 0.0422(8) Uani 1 1 d . . . . .
C38 C 1.0518(3) 0.7193(3) 0.7660(2) 0.0421(8) Uani 1 1 d . . . . .
H38 H 1.1050 0.7269 0.7394 0.051 Uiso 1 1 calc R U . . .
C39 C 1.0166(4) 0.6353(3) 0.7840(2) 0.0458(9) Uani 1 1 d . . . . .
C301 C 0.5816(3) 1.1497(3) 0.9170(2) 0.0432(8) Uani 1 1 d . . . . .
C302 C 0.6573(5) 1.0848(4) 0.9543(3) 0.0580(12) Uani 1 1 d . . . . .
H302 H 0.6526 1.0240 0.9364 0.070 Uiso 1 1 calc R U . . .
C303 C 0.7404(5) 1.1071(5) 1.0177(3) 0.0728(16) Uani 1 1 d . . . . .
H303 H 0.7913 1.0616 1.0431 0.087 Uiso 1 1 calc R U . . .
C304 C 0.7488(5) 1.1960(6) 1.0437(3) 0.0737(17) Uani 1 1 d . . . . .
H304 H 0.8062 1.2116 1.0865 0.088 Uiso 1 1 calc R U . . .
C305 C 0.6744(5) 1.2610(5) 1.0076(3) 0.0636(13) Uani 1 1 d . . . . .
H305 H 0.6798 1.3218 1.0255 0.076 Uiso 1 1 calc R U . . .
C306 C 0.5898(4) 1.2380(3) 0.9441(2) 0.0485(9) Uani 1 1 d . . . . .
H306 H 0.5379 1.2832 0.9194 0.058 Uiso 1 1 calc R U . . .
O4A O 1.0002(4) 0.4729(3) 0.7801(3) 0.0497(10) Uiso 0.811(6) 1 d . . P A 1
N4A N 1.1221(4) 0.5340(3) 0.7241(3) 0.0440(10) Uiso 0.811(6) 1 d . . P A 1
H4A H 1.1512 0.5846 0.7126 0.053 Uiso 0.811(6) 1 calc R U P A 1
C40A C 1.0481(5) 0.5397(4) 0.7625(3) 0.0384(11) Uiso 0.811(6) 1 d . . P A 1
C41A C 1.1565(6) 0.4465(5) 0.7005(4) 0.0565(14) Uiso 0.811(6) 1 d . . P A 1
H41A H 1.0924 0.4022 0.6916 0.068 Uiso 0.811(6) 1 calc R U P A 1
C42A C 1.2577(10) 0.4104(9) 0.7620(7) 0.102(3) Uiso 0.811(6) 1 d . . P A 1
H42A H 1.3243 0.4485 0.7653 0.152 Uiso 0.811(6) 1 calc R U P A 1
H42B H 1.2739 0.3472 0.7516 0.152 Uiso 0.811(6) 1 calc R U P A 1
H42C H 1.2388 0.4128 0.8079 0.152 Uiso 0.811(6) 1 calc R U P A 1
C401 C 1.1880(6) 0.4624(5) 0.6306(3) 0.1027(16) Uani 0.811(6) 1 d G . P A 1
C402 C 1.1027(5) 0.4738(5) 0.5662(4) 0.1027(16) Uani 0.811(6) 1 d G . P A 1
H402 H 1.0257 0.4711 0.5660 0.123 Uiso 0.811(6) 1 calc R U P A 1
C403 C 1.1302(6) 0.4891(5) 0.5022(3) 0.1027(16) Uani 0.811(6) 1 d G . P A 1
H403 H 1.0719 0.4968 0.4582 0.123 Uiso 0.811(6) 1 calc R U P A 1
C404 C 1.2429(7) 0.4930(5) 0.5025(3) 0.1027(16) Uani 0.811(6) 1 d G . P A 1
H404 H 1.2617 0.5034 0.4588 0.123 Uiso 0.811(6) 1 calc R U P A 1
C405 C 1.3282(5) 0.4816(5) 0.5669(4) 0.1027(16) Uani 0.811(6) 1 d G . P A 1
H405 H 1.4052 0.4842 0.5671 0.123 Uiso 0.811(6) 1 calc R U P A 1
C406 C 1.3007(6) 0.4663(5) 0.6309(3) 0.118(5) Uani 0.811(6) 1 d G . P A 1
H406 H 1.3590 0.4585 0.6749 0.142 Uiso 0.811(6) 1 calc R U P A 1
O4B O 0.9867(10) 0.4868(9) 0.8045(7) 0.024(3) Uiso 0.189(6) 1 d . . P A 2
N4B N 1.1203(11) 0.5336(9) 0.7547(9) 0.021(3) Uiso 0.189(6) 1 d . . P A 2
H4B H 1.1524 0.5827 0.7431 0.025 Uiso 0.189(6) 1 calc R U P A 2
C40B C 1.0351(12) 0.5489(10) 0.7838(9) 0.014(3) Uiso 0.189(6) 1 d . . P A 2
C41B C 1.1675(19) 0.4449(16) 0.7395(14) 0.043(5) Uiso 0.189(6) 1 d . . P A 2
H41B H 1.1263 0.4025 0.7638 0.051 Uiso 0.189(6) 1 calc R U P A 2
C42B C 1.2867(19) 0.4405(17) 0.7937(13) 0.042(5) Uiso 0.189(6) 1 d . . P A 2
H42D H 1.3123 0.3768 0.7998 0.063 Uiso 0.189(6) 1 calc R U P A 2
H42E H 1.2841 0.4651 0.8404 0.063 Uiso 0.189(6) 1 calc R U P A 2
H42F H 1.3394 0.4767 0.7753 0.063 Uiso 0.189(6) 1 calc R U P A 2
C411 C 1.136(3) 0.4090(18) 0.6717(13) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
C412 C 1.094(3) 0.4670(14) 0.6133(17) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
H412 H 1.0779 0.5290 0.6213 0.123 Uiso 0.189(6) 1 calc R U P A 2
C413 C 1.074(3) 0.4343(17) 0.5432(14) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
H413 H 1.0450 0.4740 0.5033 0.123 Uiso 0.189(6) 1 calc R U P A 2
C414 C 1.097(3) 0.3436(18) 0.5315(13) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
H414 H 1.0837 0.3213 0.4836 0.123 Uiso 0.189(6) 1 calc R U P A 2
C415 C 1.140(3) 0.2855(14) 0.5899(16) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
H415 H 1.1553 0.2235 0.5820 0.123 Uiso 0.189(6) 1 calc R U P A 2
C416 C 1.159(3) 0.3182(17) 0.6600(14) 0.1027(16) Uani 0.189(6) 1 d G . P A 2
H416 H 1.1881 0.2785 0.7000 0.123 Uiso 0.189(6) 1 calc R U P A 2
F7A F 0.9720(12) 1.0921(7) 0.6913(6) 0.069(2) Uani 0.660(8) 1 d . . P B 3
F8A F 0.9940(6) 1.1022(5) 0.8048(4) 0.0604(17) Uani 0.660(8) 1 d . . P B 3
F9A F 1.1637(5) 1.0127(5) 0.7084(3) 0.0682(16) Uani 0.660(8) 1 d . . P B 3
F10A F 1.2054(5) 1.0825(3) 0.8124(4) 0.0653(15) Uani 0.660(8) 1 d . . P B 3
F11A F 1.2201(5) 0.8735(4) 0.7881(4) 0.0623(17) Uani 0.660(8) 1 d . . P B 3
F12A F 1.1782(4) 0.9359(4) 0.8798(3) 0.0574(13) Uani 0.660(8) 1 d . . P B 3
C31A C 1.0132(9) 1.0458(11) 0.7536(7) 0.0461(14) Uani 0.660(8) 1 d . . P B 3
C33A C 1.1442(6) 0.9262(5) 0.8067(5) 0.0461(14) Uani 0.660(8) 1 d . . P B 3
F7B F 0.978(2) 1.0682(14) 0.6675(12) 0.071(5) Uani 0.340(8) 1 d . . P B 4
F8B F 0.9634(14) 1.1192(10) 0.7659(13) 0.086(6) Uani 0.340(8) 1 d . . P B 4
F9B F 1.1877(10) 1.0653(11) 0.7302(9) 0.083(4) Uani 0.340(8) 1 d . . P B 4
F10B F 1.1596(14) 1.0567(12) 0.8353(9) 0.098(5) Uani 0.340(8) 1 d . . P B 4
F11B F 1.1685(10) 0.8906(7) 0.7187(8) 0.076(4) Uani 0.340(8) 1 d . . P B 4
F12B F 1.2153(11) 0.8915(12) 0.8326(11) 0.101(7) Uani 0.340(8) 1 d . . P B 4
C31B C 0.995(2) 1.045(2) 0.7392(15) 0.0461(14) Uani 0.340(8) 1 d . . P B 4
C33B C 1.1339(13) 0.9197(10) 0.7733(10) 0.0461(14) Uani 0.340(8) 1 d . . P B 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.724(4) . ?
S1 C7 1.727(5) . ?
S2 C15 1.702(6) . ?
S2 C18 1.727(4) . ?
O1 C3 1.243(5) . ?
O2 C19 1.232(5) . ?
N1 C3 1.332(5) . ?
N1 C2 1.458(5) . ?
N1 H1 0.8800 . ?
N2 C19 1.339(5) . ?
N2 C20 1.475(6) . ?
N2 H2 0.8800 . ?
C1 C2 1.527(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.524(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.478(6) . ?
C4 C5 1.360(5) . ?
C5 C6 1.430(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 C9 1.466(6) . ?
C7 C8 1.490(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.356(7) . ?
C9 C10 1.489(7) . ?
C10 F2 1.338(9) . ?
C10 F1 1.346(11) . ?
C10 C11 1.540(7) . ?
C11 F3 1.322(9) . ?
C11 F4 1.327(7) . ?
C11 C12 1.536(9) . ?
C12 F5 1.326(6) . ?
C12 F6 1.354(9) . ?
C12 C13 1.506(7) . ?
C13 C16 1.451(7) . ?
C14 C15 1.493(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(7) . ?
C16 C17 1.425(6) . ?
C17 C18 1.356(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.480(6) . ?
C20 C201 1.505(7) . ?
C20 C21 1.514(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.376(7) . ?
C101 C106 1.382(7) . ?
C102 C103 1.406(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.348(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.370(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.409(8) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.386(6) . ?
C201 C206 1.389(7) . ?
C202 C203 1.393(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.380(11) . ?
C203 H203 0.9500 . ?
C204 C205 1.365(10) . ?
C204 H204 0.9500 . ?
C205 C206 1.400(7) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.725(5) . ?
S3 C25 1.732(4) . ?
S4 C39 1.714(5) . ?
S4 C36 1.728(5) . ?
O3 C24 1.245(5) . ?
N3 C24 1.338(5) . ?
N3 C23 1.460(5) . ?
N3 H3 0.8800 . ?
C22 C23 1.513(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.523(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.471(6) . ?
C25 C26 1.366(6) . ?
C26 C27 1.423(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 C30 1.457(6) . ?
C28 C29 1.497(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.354(6) . ?
C30 C31B 1.46(3) . ?
C30 C31A 1.532(15) . ?
C32 F10B 1.300(13) . ?
C32 F9B 1.324(12) . ?
C32 F10A 1.347(7) . ?
C32 F9A 1.363(7) . ?
C32 C31A 1.460(13) . ?
C32 C33B 1.505(16) . ?
C32 C33A 1.562(9) . ?
C32 C31B 1.67(2) . ?
C34 C37 1.475(6) . ?
C34 C33B 1.480(15) . ?
C34 C33A 1.547(8) . ?
C35 C36 1.487(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(6) . ?
C37 C38 1.415(6) . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 C40B 1.286(16) . ?
C39 C40A 1.541(8) . ?
C301 C302 1.381(7) . ?
C301 C306 1.387(6) . ?
C302 C303 1.393(8) . ?
C302 H302 0.9500 . ?
C303 C304 1.387(11) . ?
C303 H303 0.9500 . ?
C304 C305 1.368(10) . ?
C304 H304 0.9500 . ?
C305 C306 1.405(7) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.239(7) . ?
N4A C40A 1.332(8) . ?
N4A C41A 1.462(9) . ?
N4A H4A 0.8800 . ?
C41A C401 1.525(9) . ?
C41A C42A 1.549(14) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O4B C40B 1.216(19) . ?
N4B C40B 1.34(2) . ?
N4B C41B 1.49(3) . ?
N4B H4B 0.8800 . ?
C41B C411 1.36(3) . ?
C41B C42B 1.54(3) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.348(19) . ?
F8A C31A 1.358(16) . ?
F11A C33A 1.339(9) . ?
F12A C33A 1.360(10) . ?
F7B C31B 1.38(4) . ?
F8B C31B 1.31(3) . ?
F11B C33B 1.32(2) . ?
F12B C33B 1.35(2) . ?

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
C4 S1 C7 92.0(2) . . ?
C15 S2 C18 91.9(2) . . ?
C3 N1 C2 119.2(3) . . ?
C3 N1 H1 120.4 . . ?
C2 N1 H1 120.4 . . ?
C19 N2 C20 121.0(4) . . ?
C19 N2 H2 119.5 . . ?
C20 N2 H2 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 111.9(3) . . ?
N1 C2 C1 108.3(3) . . ?
C101 C2 C1 113.1(4) . . ?
N1 C2 H2A 107.8 . . ?
C101 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
O1 C3 N1 122.6(4) . . ?
O1 C3 C4 119.5(4) . . ?
N1 C3 C4 117.9(3) . . ?
C5 C4 C3 130.6(4) . . ?
C5 C4 S1 112.2(3) . . ?
C3 C4 S1 117.1(3) . . ?
C4 C5 C6 111.8(4) . . ?
C4 C5 H5 124.1 . . ?
C6 C5 H5 124.1 . . ?
C7 C6 C5 113.4(4) . . ?
C7 C6 C9 125.5(4) . . ?
C5 C6 C9 121.2(4) . . ?
C6 C7 C8 131.3(5) . . ?
C6 C7 S1 110.5(3) . . ?
C8 C7 S1 118.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 130.0(4) . . ?
C13 C9 C10 110.5(4) . . ?
C6 C9 C10 119.4(4) . . ?
F2 C10 F1 106.2(6) . . ?
F2 C10 C9 112.7(7) . . ?
F1 C10 C9 113.7(6) . . ?
F2 C10 C11 109.4(6) . . ?
F1 C10 C11 108.8(7) . . ?
C9 C10 C11 105.9(4) . . ?
F3 C11 F4 108.7(5) . . ?
F3 C11 C12 107.4(5) . . ?
F4 C11 C12 112.5(6) . . ?
F3 C11 C10 110.4(6) . . ?
F4 C11 C10 114.0(5) . . ?
C12 C11 C10 103.7(5) . . ?
F5 C12 F6 103.4(5) . . ?
F5 C12 C13 113.7(5) . . ?
F6 C12 C13 112.0(6) . . ?
F5 C12 C11 113.1(6) . . ?
F6 C12 C11 109.4(5) . . ?
C13 C12 C11 105.4(4) . . ?
C9 C13 C16 127.9(4) . . ?
C9 C13 C12 111.0(4) . . ?
C16 C13 C12 121.1(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 127.3(6) . . ?
C16 C15 S2 112.0(4) . . ?
C14 C15 S2 120.7(5) . . ?
C15 C16 C17 111.2(4) . . ?
C15 C16 C13 125.5(4) . . ?
C17 C16 C13 123.3(4) . . ?
C18 C17 C16 113.2(4) . . ?
C18 C17 H17 123.4 . . ?
C16 C17 H17 123.4 . . ?
C17 C18 C19 130.8(4) . . ?
C17 C18 S2 111.6(3) . . ?
C19 C18 S2 117.5(3) . . ?
O2 C19 N2 123.1(4) . . ?
O2 C19 C18 120.7(4) . . ?
N2 C19 C18 116.1(4) . . ?
N2 C20 C201 111.5(4) . . ?
N2 C20 C21 108.6(4) . . ?
C201 C20 C21 112.5(4) . . ?
N2 C20 H20 108.0 . . ?
C201 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 119.1(5) . . ?
C102 C101 C2 118.9(4) . . ?
C106 C101 C2 122.0(4) . . ?
C101 C102 C103 120.8(5) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 119.8(6) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 120.4(5) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 119.8 . . ?
C104 C105 C106 120.7(6) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 119.2(6) . . ?
C101 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C202 C201 C206 118.5(5) . . ?
C202 C201 C20 121.1(5) . . ?
C206 C201 C20 120.4(4) . . ?
C201 C202 C203 120.4(6) . . ?
C201 C202 H202 119.8 . . ?
C203 C202 H202 119.8 . . ?
C204 C203 C202 120.3(5) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C205 C204 C203 120.1(6) . . ?
C205 C204 H204 119.9 . . ?
C203 C204 H204 119.9 . . ?
C204 C205 C206 119.8(7) . . ?
C204 C205 H205 120.1 . . ?
C206 C205 H205 120.1 . . ?
C201 C206 C205 120.8(5) . . ?
C201 C206 H206 119.6 . . ?
C205 C206 H206 119.6 . . ?
C28 S3 C25 92.55(19) . . ?
C39 S4 C36 92.8(2) . . ?
C24 N3 C23 124.0(3) . . ?
C24 N3 H3 118.0 . . ?
C23 N3 H3 118.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.5(4) . . ?
N3 C23 C301 106.6(3) . . ?
C22 C23 C301 115.4(4) . . ?
N3 C23 H23 108.0 . . ?
C22 C23 H23 108.0 . . ?
C301 C23 H23 108.0 . . ?
O3 C24 N3 123.2(4) . . ?
O3 C24 C25 121.5(3) . . ?
N3 C24 C25 115.1(3) . . ?
C26 C25 C24 129.0(3) . . ?
C26 C25 S3 110.7(3) . . ?
C24 C25 S3 119.8(3) . . ?
C25 C26 C27 113.0(3) . . ?
C25 C26 H26 123.5 . . ?
C27 C26 H26 123.5 . . ?
C28 C27 C26 113.1(4) . . ?
C28 C27 C30 124.1(4) . . ?
C26 C27 C30 122.7(3) . . ?
C27 C28 C29 129.2(4) . . ?
C27 C28 S3 110.5(3) . . ?
C29 C28 S3 120.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.1(4) . . ?
C34 C30 C31B 116.5(11) . . ?
C27 C30 C31B 116.4(10) . . ?
C34 C30 C31A 108.1(6) . . ?
C27 C30 C31A 124.5(6) . . ?
F10B C32 F9B 110.5(12) . . ?
F10A C32 F9A 107.1(5) . . ?
F10A C32 C31A 115.9(7) . . ?
F9A C32 C31A 110.3(7) . . ?
F10B C32 C33B 110.7(11) . . ?
F9B C32 C33B 119.6(10) . . ?
F10A C32 C33A 111.1(5) . . ?
F9A C32 C33A 106.7(5) . . ?
C31A C32 C33A 105.4(8) . . ?
F10B C32 C31B 102.9(13) . . ?
F9B C32 C31B 109.5(13) . . ?
C33B C32 C31B 101.8(13) . . ?
C30 C34 C37 128.7(4) . . ?
C30 C34 C33B 107.3(7) . . ?
C37 C34 C33B 121.8(7) . . ?
C30 C34 C33A 111.8(4) . . ?
C37 C34 C33A 119.0(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.5(5) . . ?
C37 C36 S4 110.0(4) . . ?
C35 C36 S4 120.5(4) . . ?
C36 C37 C38 113.4(4) . . ?
C36 C37 C34 124.1(4) . . ?
C38 C37 C34 122.5(4) . . ?
C39 C38 C37 112.5(4) . . ?
C39 C38 H38 123.8 . . ?
C37 C38 H38 123.8 . . ?
C40B C39 C38 143.8(9) . . ?
C38 C39 C40A 128.3(4) . . ?
C40B C39 S4 104.5(8) . . ?
C38 C39 S4 111.3(4) . . ?
C40A C39 S4 120.4(3) . . ?
C302 C301 C306 118.6(4) . . ?
C302 C301 C23 119.0(4) . . ?
C306 C301 C23 122.1(4) . . ?
C301 C302 C303 121.0(5) . . ?
C301 C302 H302 119.5 . . ?
C303 C302 H302 119.5 . . ?
C304 C303 C302 119.9(5) . . ?
C304 C303 H303 120.1 . . ?
C302 C303 H303 120.1 . . ?
C305 C304 C303 119.9(5) . . ?
C305 C304 H304 120.1 . . ?
C303 C304 H304 120.1 . . ?
C304 C305 C306 120.0(6) . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C301 C306 C305 120.6(5) . . ?
C301 C306 H306 119.7 . . ?
C305 C306 H306 119.7 . . ?
C40A N4A C41A 122.3(5) . . ?
C40A N4A H4A 118.8 . . ?
C41A N4A H4A 118.8 . . ?
O4A C40A N4A 124.0(6) . . ?
O4A C40A C39 117.8(5) . . ?
N4A C40A C39 118.2(5) . . ?
N4A C41A C401 108.2(6) . . ?
N4A C41A C42A 107.6(7) . . ?
C401 C41A C42A 112.1(7) . . ?
N4A C41A H41A 109.6 . . ?
C401 C41A H41A 109.6 . . ?
C42A C41A H41A 109.6 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 119.4(5) . . ?
C406 C401 C41A 120.6(5) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 128.7(15) . . ?
C40B N4B H4B 115.6 . . ?
C41B N4B H4B 115.6 . . ?
O4B C40B C39 129.0(16) . . ?
O4B C40B N4B 121.9(15) . . ?
C39 C40B N4B 109.1(12) . . ?
C411 C41B N4B 121(2) . . ?
C411 C41B C42B 126(2) . . ?
N4B C41B C42B 104.7(18) . . ?
C411 C41B H41B 99.7 . . ?
N4B C41B H41B 99.7 . . ?
C42B C41B H41B 99.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C411 C412 119(2) . . ?
C41B C411 C416 121(2) . . ?
C412 C411 C416 120.0 . . ?
C411 C412 C413 120.0 . . ?
C411 C412 H412 120.0 . . ?
C413 C412 H412 120.0 . . ?
C414 C413 C412 120.0 . . ?
C414 C413 H413 120.0 . . ?
C412 C413 H413 120.0 . . ?
C413 C414 C415 120.0 . . ?
C413 C414 H414 120.0 . . ?
C415 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F7A C31A F8A 104.1(11) . . ?
F7A C31A C32 114.6(12) . . ?
F8A C31A C32 110.8(7) . . ?
F7A C31A C30 109.4(8) . . ?
F8A C31A C30 110.3(10) . . ?
C32 C31A C30 107.6(10) . . ?
F11A C33A F12A 107.8(8) . . ?
F11A C33A C34 112.8(6) . . ?
F12A C33A C34 112.7(6) . . ?
F11A C33A C32 112.3(7) . . ?
F12A C33A C32 109.4(6) . . ?
C34 C33A C32 101.8(5) . . ?
F8B C31B F7B 102(3) . . ?
F8B C31B C30 120(2) . . ?
F7B C31B C30 114.5(19) . . ?
F8B C31B C32 113.9(18) . . ?
F7B C31B C32 105(2) . . ?
C30 C31B C32 100.7(18) . . ?
F11B C33B F12B 104.3(17) . . ?
F11B C33B C34 118.4(12) . . ?
F12B C33B C34 109.5(14) . . ?
F11B C33B C32 107.2(12) . . ?
F12B C33B C32 109.3(14) . . ?
C34 C33B C32 107.8(10) . . ?

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
C3 N1 C2 C101 67.8(5) . . . . ?
C3 N1 C2 C1 -166.8(4) . . . . ?
C2 N1 C3 O1 -5.3(6) . . . . ?
C2 N1 C3 C4 175.3(4) . . . . ?
O1 C3 C4 C5 168.0(5) . . . . ?
N1 C3 C4 C5 -12.7(7) . . . . ?
O1 C3 C4 S1 -7.9(6) . . . . ?
N1 C3 C4 S1 171.4(3) . . . . ?
C7 S1 C4 C5 3.2(4) . . . . ?
C7 S1 C4 C3 179.8(4) . . . . ?
C3 C4 C5 C6 179.9(5) . . . . ?
S1 C4 C5 C6 -4.0(5) . . . . ?
C4 C5 C6 C7 3.1(6) . . . . ?
C4 C5 C6 C9 -178.0(5) . . . . ?
C5 C6 C7 C8 176.6(7) . . . . ?
C9 C6 C7 C8 -2.3(11) . . . . ?
C5 C6 C7 S1 -0.7(6) . . . . ?
C9 C6 C7 S1 -179.6(4) . . . . ?
C4 S1 C7 C6 -1.4(5) . . . . ?
C4 S1 C7 C8 -179.0(6) . . . . ?
C7 C6 C9 C13 -44.9(9) . . . . ?
C5 C6 C9 C13 136.2(6) . . . . ?
C7 C6 C9 C10 137.6(7) . . . . ?
C5 C6 C9 C10 -41.3(8) . . . . ?
C13 C9 C10 F2 -105.1(6) . . . . ?
C6 C9 C10 F2 72.8(8) . . . . ?
C13 C9 C10 F1 133.9(6) . . . . ?
C6 C9 C10 F1 -48.1(8) . . . . ?
C13 C9 C10 C11 14.5(8) . . . . ?
C6 C9 C10 C11 -167.5(6) . . . . ?
F2 C10 C11 F3 -142.2(7) . . . . ?
F1 C10 C11 F3 -26.6(7) . . . . ?
C9 C10 C11 F3 96.0(7) . . . . ?
F2 C10 C11 F4 -19.6(10) . . . . ?
F1 C10 C11 F4 96.1(8) . . . . ?
C9 C10 C11 F4 -141.3(7) . . . . ?
F2 C10 C11 C12 103.1(7) . . . . ?
F1 C10 C11 C12 -141.3(6) . . . . ?
C9 C10 C11 C12 -18.7(8) . . . . ?
F3 C11 C12 F5 24.5(7) . . . . ?
F4 C11 C12 F5 -95.1(7) . . . . ?
C10 C11 C12 F5 141.3(6) . . . . ?
F3 C11 C12 F6 139.1(5) . . . . ?
F4 C11 C12 F6 19.5(7) . . . . ?
C10 C11 C12 F6 -104.1(6) . . . . ?
F3 C11 C12 C13 -100.3(5) . . . . ?
F4 C11 C12 C13 140.1(5) . . . . ?
C10 C11 C12 C13 16.5(7) . . . . ?
C6 C9 C13 C16 -4.7(9) . . . . ?
C10 C9 C13 C16 173.0(6) . . . . ?
C6 C9 C13 C12 178.5(6) . . . . ?
C10 C9 C13 C12 -3.8(7) . . . . ?
F5 C12 C13 C9 -132.9(6) . . . . ?
F6 C12 C13 C9 110.3(6) . . . . ?
C11 C12 C13 C9 -8.5(7) . . . . ?
F5 C12 C13 C16 50.0(8) . . . . ?
F6 C12 C13 C16 -66.7(6) . . . . ?
C11 C12 C13 C16 174.4(5) . . . . ?
C18 S2 C15 C16 -0.6(5) . . . . ?
C18 S2 C15 C14 -179.6(7) . . . . ?
C14 C15 C16 C17 178.5(7) . . . . ?
S2 C15 C16 C17 -0.4(7) . . . . ?
C14 C15 C16 C13 -1.3(11) . . . . ?
S2 C15 C16 C13 179.8(4) . . . . ?
C9 C13 C16 C15 -49.8(9) . . . . ?
C12 C13 C16 C15 126.7(6) . . . . ?
C9 C13 C16 C17 130.5(6) . . . . ?
C12 C13 C16 C17 -53.0(7) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C13 C16 C17 C18 -178.6(5) . . . . ?
C16 C17 C18 C19 -179.3(5) . . . . ?
C16 C17 C18 S2 -2.0(5) . . . . ?
C15 S2 C18 C17 1.5(5) . . . . ?
C15 S2 C18 C19 179.2(4) . . . . ?
C20 N2 C19 O2 -1.3(7) . . . . ?
C20 N2 C19 C18 176.3(4) . . . . ?
C17 C18 C19 O2 178.2(5) . . . . ?
S2 C18 C19 O2 1.0(6) . . . . ?
C17 C18 C19 N2 0.5(8) . . . . ?
S2 C18 C19 N2 -176.6(3) . . . . ?
C19 N2 C20 C201 103.6(5) . . . . ?
C19 N2 C20 C21 -131.8(5) . . . . ?
N1 C2 C101 C102 -147.9(4) . . . . ?
C1 C2 C101 C102 89.5(5) . . . . ?
N1 C2 C101 C106 33.3(6) . . . . ?
C1 C2 C101 C106 -89.4(6) . . . . ?
C106 C101 C102 C103 -2.3(8) . . . . ?
C2 C101 C102 C103 178.8(5) . . . . ?
C101 C102 C103 C104 0.9(9) . . . . ?
C102 C103 C104 C105 1.4(9) . . . . ?
C103 C104 C105 C106 -2.3(10) . . . . ?
C102 C101 C106 C105 1.4(8) . . . . ?
C2 C101 C106 C105 -179.8(5) . . . . ?
C104 C105 C106 C101 0.9(10) . . . . ?
N2 C20 C201 C202 -120.5(4) . . . . ?
C21 C20 C201 C202 117.2(5) . . . . ?
N2 C20 C201 C206 61.4(5) . . . . ?
C21 C20 C201 C206 -61.0(6) . . . . ?
C206 C201 C202 C203 0.3(7) . . . . ?
C20 C201 C202 C203 -177.8(5) . . . . ?
C201 C202 C203 C204 -0.8(8) . . . . ?
C202 C203 C204 C205 1.0(9) . . . . ?
C203 C204 C205 C206 -0.8(9) . . . . ?
C202 C201 C206 C205 -0.1(7) . . . . ?
C20 C201 C206 C205 178.0(5) . . . . ?
C204 C205 C206 C201 0.4(8) . . . . ?
C24 N3 C23 C22 -104.4(4) . . . . ?
C24 N3 C23 C301 129.5(4) . . . . ?
C23 N3 C24 O3 10.6(6) . . . . ?
C23 N3 C24 C25 -165.1(4) . . . . ?
O3 C24 C25 C26 -155.7(4) . . . . ?
N3 C24 C25 C26 20.1(6) . . . . ?
O3 C24 C25 S3 15.3(5) . . . . ?
N3 C24 C25 S3 -169.0(3) . . . . ?
C28 S3 C25 C26 1.3(3) . . . . ?
C28 S3 C25 C24 -171.2(3) . . . . ?
C24 C25 C26 C27 168.9(4) . . . . ?
S3 C25 C26 C27 -2.7(4) . . . . ?
C25 C26 C27 C28 3.1(5) . . . . ?
C25 C26 C27 C30 -173.2(4) . . . . ?
C26 C27 C28 C29 178.5(4) . . . . ?
C30 C27 C28 C29 -5.3(7) . . . . ?
C26 C27 C28 S3 -2.0(4) . . . . ?
C30 C27 C28 S3 174.2(3) . . . . ?
C25 S3 C28 C27 0.4(3) . . . . ?
C25 S3 C28 C29 180.0(4) . . . . ?
C28 C27 C30 C34 -53.4(6) . . . . ?
C26 C27 C30 C34 122.4(5) . . . . ?
C28 C27 C30 C31B 124.5(13) . . . . ?
C26 C27 C30 C31B -59.7(13) . . . . ?
C28 C27 C30 C31A 133.8(7) . . . . ?
C26 C27 C30 C31A -50.3(8) . . . . ?
C27 C30 C34 C37 1.4(7) . . . . ?
C31B C30 C34 C37 -176.5(13) . . . . ?
C31A C30 C34 C37 175.1(7) . . . . ?
C27 C30 C34 C33B 164.4(8) . . . . ?
C31B C30 C34 C33B -13.5(16) . . . . ?
C27 C30 C34 C33A -170.7(5) . . . . ?
C31A C30 C34 C33A 3.0(7) . . . . ?
C39 S4 C36 C37 0.3(4) . . . . ?
C39 S4 C36 C35 179.0(4) . . . . ?
C35 C36 C37 C38 -179.6(4) . . . . ?
S4 C36 C37 C38 -1.1(5) . . . . ?
C35 C36 C37 C34 0.9(7) . . . . ?
S4 C36 C37 C34 179.4(4) . . . . ?
C30 C34 C37 C36 -52.5(7) . . . . ?
C33B C34 C37 C36 146.6(9) . . . . ?
C33A C34 C37 C36 119.1(6) . . . . ?
C30 C34 C37 C38 128.1(5) . . . . ?
C33B C34 C37 C38 -32.8(10) . . . . ?
C33A C34 C37 C38 -60.3(7) . . . . ?
C36 C37 C38 C39 1.6(5) . . . . ?
C34 C37 C38 C39 -178.9(4) . . . . ?
C37 C38 C39 C40B -171.6(13) . . . . ?
C37 C38 C39 C40A 176.2(4) . . . . ?
C37 C38 C39 S4 -1.4(5) . . . . ?
C36 S4 C39 C40B 174.7(7) . . . . ?
C36 S4 C39 C38 0.6(3) . . . . ?
C36 S4 C39 C40A -177.1(4) . . . . ?
N3 C23 C301 C302 -56.0(5) . . . . ?
C22 C23 C301 C302 -179.1(4) . . . . ?
N3 C23 C301 C306 118.3(4) . . . . ?
C22 C23 C301 C306 -4.8(6) . . . . ?
C306 C301 C302 C303 -0.1(8) . . . . ?
C23 C301 C302 C303 174.4(5) . . . . ?
C301 C302 C303 C304 -0.8(9) . . . . ?
C302 C303 C304 C305 1.0(10) . . . . ?
C303 C304 C305 C306 -0.3(9) . . . . ?
C302 C301 C306 C305 0.8(7) . . . . ?
C23 C301 C306 C305 -173.6(4) . . . . ?
C304 C305 C306 C301 -0.6(8) . . . . ?
C41A N4A C40A O4A -1.8(9) . . . . ?
C41A N4A C40A C39 -179.4(5) . . . . ?
C38 C39 C40A O4A -174.7(5) . . . . ?
S4 C39 C40A O4A 2.6(7) . . . . ?
C38 C39 C40A N4A 3.1(8) . . . . ?
S4 C39 C40A N4A -179.6(4) . . . . ?
C40A N4A C41A C401 151.2(6) . . . . ?
C40A N4A C41A C42A -87.4(8) . . . . ?
N4A C41A C401 C402 -76.5(6) . . . . ?
C42A C41A C401 C402 164.9(7) . . . . ?
N4A C41A C401 C406 102.9(5) . . . . ?
C42A C41A C401 C406 -15.6(9) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 179.5(6) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 -179.5(6) . . . . ?
C38 C39 C40B O4B -179.8(11) . . . . ?
S4 C39 C40B O4B 9.6(18) . . . . ?
C38 C39 C40B N4B -1(2) . . . . ?
S4 C39 C40B N4B -171.3(10) . . . . ?
C41B N4B C40B O4B 3(3) . . . . ?
C41B N4B C40B C39 -176.4(16) . . . . ?
C40B N4B C41B C411 99(3) . . . . ?
C40B N4B C41B C42B -111(2) . . . . ?
N4B C41B C411 C412 23(3) . . . . ?
C42B C41B C411 C412 -120(3) . . . . ?
N4B C41B C411 C416 -165.5(19) . . . . ?
C42B C41B C411 C416 52(4) . . . . ?
C41B C411 C412 C413 172(3) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41B C411 C416 C415 -172(3) . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
F10A C32 C31A F7A 93.1(10) . . . . ?
F9A C32 C31A F7A -28.8(12) . . . . ?
C33A C32 C31A F7A -143.6(9) . . . . ?
F10A C32 C31A F8A -24.4(14) . . . . ?
F9A C32 C31A F8A -146.2(9) . . . . ?
C33A C32 C31A F8A 98.9(11) . . . . ?
F10A C32 C31A C30 -145.1(7) . . . . ?
F9A C32 C31A C30 93.0(9) . . . . ?
C33A C32 C31A C30 -21.8(10) . . . . ?
C34 C30 C31A F7A 137.3(9) . . . . ?
C27 C30 C31A F7A -48.8(13) . . . . ?
C34 C30 C31A F8A -108.7(8) . . . . ?
C27 C30 C31A F8A 65.2(10) . . . . ?
C34 C30 C31A C32 12.3(10) . . . . ?
C27 C30 C31A C32 -173.8(5) . . . . ?
C30 C34 C33A F11A -136.4(7) . . . . ?
C37 C34 C33A F11A 50.7(9) . . . . ?
C30 C34 C33A F12A 101.3(6) . . . . ?
C37 C34 C33A F12A -71.7(7) . . . . ?
C30 C34 C33A C32 -15.8(6) . . . . ?
C37 C34 C33A C32 171.2(4) . . . . ?
F10A C32 C33A F11A -90.4(8) . . . . ?
F9A C32 C33A F11A 26.0(8) . . . . ?
C31A C32 C33A F11A 143.3(7) . . . . ?
F10A C32 C33A F12A 29.3(7) . . . . ?
F9A C32 C33A F12A 145.7(6) . . . . ?
C31A C32 C33A F12A -97.0(8) . . . . ?
F10A C32 C33A C34 148.7(5) . . . . ?
F9A C32 C33A C34 -94.9(6) . . . . ?
C31A C32 C33A C34 22.4(8) . . . . ?
C34 C30 C31B F8B -127.4(19) . . . . ?
C27 C30 C31B F8B 55(2) . . . . ?
C34 C30 C31B F7B 110.4(19) . . . . ?
C27 C30 C31B F7B -68(2) . . . . ?
C34 C30 C31B C32 -1.4(18) . . . . ?
C27 C30 C31B C32 -179.6(7) . . . . ?
F10B C32 C31B F8B 30(3) . . . . ?
F9B C32 C31B F8B -87(3) . . . . ?
C33B C32 C31B F8B 145(2) . . . . ?
F10B C32 C31B F7B 141(2) . . . . ?
F9B C32 C31B F7B 24(2) . . . . ?
C33B C32 C31B F7B -104(2) . . . . ?
F10B C32 C31B C30 -99.7(16) . . . . ?
F9B C32 C31B C30 142.7(14) . . . . ?
C33B C32 C31B C30 15.1(17) . . . . ?
C30 C34 C33B F11B -98.0(14) . . . . ?
C37 C34 C33B F11B 66.5(17) . . . . ?
C30 C34 C33B F12B 142.8(14) . . . . ?
C37 C34 C33B F12B -52.8(18) . . . . ?
C30 C34 C33B C32 23.9(12) . . . . ?
C37 C34 C33B C32 -171.6(7) . . . . ?
F10B C32 C33B F11B -145.9(13) . . . . ?
F9B C32 C33B F11B -15.6(17) . . . . ?
C31B C32 C33B F11B 105.2(15) . . . . ?
F10B C32 C33B F12B -33.4(17) . . . . ?
F9B C32 C33B F12B 96.8(17) . . . . ?
C31B C32 C33B F12B -142.3(17) . . . . ?
F10B C32 C33B C34 85.5(14) . . . . ?
F9B C32 C33B C34 -144.2(11) . . . . ?
C31B C32 C33B C34 -23.4(15) . . . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_THF_hexane_6_120K
_audit_block_doi                 10.5517/ccdc.csd.cc23zjj5
_database_code_depnum_ccdc_archive 'CCDC 1965757'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimoto'
;Department of Materials Chemistry Faculty of Science and Technology, Ryukoku University
Japan
;
_audit_update_record             
;
2019-12-09 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.3010(9)
_cell_length_b                   14.4564(10)
_cell_length_c                   37.499(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6668.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    93217
_cell_measurement_theta_min      1.063
_cell_measurement_theta_max      16.005

_exptl_crystal_description       'broad sword shaped crystal'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.734
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            93217
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_av_R_equivalents  0.1593
_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       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.063
_diffrn_reflns_theta_max         16.005
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15264
_reflns_number_gt                8511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15264
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2656
_refine_ls_wR_factor_gt          0.2276
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0679(2) -0.05470(17) 0.33321(6) 0.0691(7) Uani 1 1 d . . . . .
S2 S 1.3325(2) -0.10447(14) 0.20769(6) 0.0622(6) Uani 1 1 d . . . . .
O1 O 1.1224(5) -0.0851(4) 0.41004(15) 0.0597(15) Uani 1 1 d . . . . .
O2 O 1.2970(6) -0.1490(4) 0.13231(16) 0.0652(16) Uani 1 1 d . . . . .
N1 N 1.2488(6) 0.0279(4) 0.41527(18) 0.0542(16) Uani 1 1 d . . . . .
H1 H 1.2838 0.0737 0.4049 0.065 Uiso 1 1 calc R U . . .
N2 N 1.1943(6) -0.0271(5) 0.11724(17) 0.0578(17) Uani 1 1 d . . . . .
H2 H 1.1647 0.0255 0.1239 0.069 Uiso 1 1 calc R U . . .
C1 C 1.1867(10) 0.0379(10) 0.4774(3) 0.088(3) Uani 1 1 d . . . . .
H1A H 1.1853 0.1057 0.4774 0.132 Uiso 1 1 calc R U . . .
H1B H 1.2023 0.0154 0.5015 0.132 Uiso 1 1 calc R U . . .
H1C H 1.1160 0.0143 0.4696 0.132 Uiso 1 1 calc R U . . .
C2 C 1.2731(8) 0.0049(7) 0.4524(2) 0.065(2) Uani 1 1 d . . . . .
H2A H 1.2741 -0.0641 0.4541 0.078 Uiso 1 1 calc R U . . .
C3 C 1.1735(8) -0.0201(6) 0.3965(2) 0.055(2) Uani 1 1 d . . . . .
C4 C 1.1571(7) 0.0069(5) 0.3597(2) 0.0496(18) Uani 1 1 d . . . . .
C5 C 1.1979(8) 0.0813(5) 0.3405(2) 0.060(2) Uani 1 1 d . . . . .
H5 H 1.2450 0.1261 0.3507 0.072 Uiso 1 1 calc R U . . .
C6 C 1.1643(8) 0.0851(5) 0.3051(2) 0.057(2) Uani 1 1 d . . . . .
C7 C 1.0909(9) 0.0137(6) 0.2963(2) 0.066(2) Uani 1 1 d . . . . .
C8 C 1.0354(10) -0.0043(9) 0.2621(3) 0.082(3) Uani 1 1 d . . . . .
H8A H 1.0381 0.0515 0.2473 0.122 Uiso 1 1 calc R U . . .
H8B H 0.9595 -0.0209 0.2667 0.122 Uiso 1 1 calc R U . . .
H8C H 1.0718 -0.0553 0.2497 0.122 Uiso 1 1 calc R U . . .
C9 C 1.2032(8) 0.1541(6) 0.2792(2) 0.058(2) Uani 1 1 d . . . . .
C10 C 1.1993(10) 0.2556(7) 0.2889(2) 0.071(3) Uani 1 1 d . . . . .
C11 C 1.2573(12) 0.3064(7) 0.2590(3) 0.080(3) Uani 1 1 d . . . . .
C12 C 1.2681(12) 0.2341(7) 0.2293(2) 0.080(3) Uani 1 1 d . . . . .
C13 C 1.2443(9) 0.1415(5) 0.2468(2) 0.061(2) Uani 1 1 d . . . . .
C14 C 1.3662(10) -0.0385(7) 0.2762(2) 0.073(3) Uani 1 1 d . . . . .
H14A H 1.3713 0.0197 0.2895 0.109 Uiso 1 1 calc R U . . .
H14B H 1.4388 -0.0657 0.2737 0.109 Uiso 1 1 calc R U . . .
H14C H 1.3189 -0.0817 0.2891 0.109 Uiso 1 1 calc R U . . .
C15 C 1.3195(8) -0.0201(6) 0.2399(2) 0.061(2) Uani 1 1 d . . . . .
C16 C 1.2651(8) 0.0554(5) 0.2268(2) 0.054(2) Uani 1 1 d . . . . .
C17 C 1.2394(8) 0.0468(6) 0.1905(2) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.2082 0.0954 0.1768 0.068 Uiso 1 1 calc R U . . .
C18 C 1.2631(7) -0.0365(6) 0.1770(2) 0.055(2) Uani 1 1 d . . . . .
C19 C 1.2553(8) -0.0740(6) 0.1403(2) 0.056(2) Uani 1 1 d . . . . .
C20 C 1.1755(9) -0.0614(6) 0.0812(2) 0.061(2) Uani 1 1 d . . . . .
H20 H 1.2480 -0.0692 0.0696 0.073 Uiso 1 1 calc R U . . .
C21 C 1.1133(10) 0.0124(7) 0.0604(2) 0.071(3) Uani 1 1 d . . . . .
H21A H 1.0407 0.0200 0.0708 0.107 Uiso 1 1 calc R U . . .
H21B H 1.1067 -0.0067 0.0355 0.107 Uiso 1 1 calc R U . . .
H21C H 1.1526 0.0713 0.0617 0.107 Uiso 1 1 calc R U . . .
C101 C 1.3864(8) 0.0379(7) 0.4618(2) 0.062(2) Uani 1 1 d . . . . .
C102 C 1.4722(9) -0.0236(8) 0.4650(2) 0.071(3) Uani 1 1 d . . . . .
H102 H 1.4596 -0.0873 0.4603 0.085 Uiso 1 1 calc R U . . .
C103 C 1.5749(10) 0.0042(9) 0.4746(3) 0.077(3) Uani 1 1 d . . . . .
H103 H 1.6322 -0.0395 0.4768 0.093 Uiso 1 1 calc R U . . .
C104 C 1.5935(11) 0.0985(10) 0.4810(3) 0.088(3) Uani 1 1 d . . . . .
H104 H 1.6636 0.1189 0.4882 0.105 Uiso 1 1 calc R U . . .
C105 C 1.5109(11) 0.1613(9) 0.4770(3) 0.084(3) Uani 1 1 d . . . . .
H105 H 1.5248 0.2254 0.4802 0.101 Uiso 1 1 calc R U . . .
C106 C 1.4070(10) 0.1315(7) 0.4682(3) 0.075(3) Uani 1 1 d . . . . .
H106 H 1.3494 0.1750 0.4666 0.090 Uiso 1 1 calc R U . . .
C201 C 1.1197(8) -0.1536(6) 0.0808(2) 0.058(2) Uani 1 1 d . . . . .
C202 C 1.1591(11) -0.2268(7) 0.0611(3) 0.080(3) Uani 1 1 d . . . . .
H202 H 1.2240 -0.2198 0.0476 0.096 Uiso 1 1 calc R U . . .
C203 C 1.1042(13) -0.3109(7) 0.0608(3) 0.094(4) Uani 1 1 d . . . . .
H203 H 1.1295 -0.3597 0.0460 0.113 Uiso 1 1 calc R U . . .
C204 C 1.0158(11) -0.3240(8) 0.0813(3) 0.085(3) Uani 1 1 d . . . . .
H204 H 0.9811 -0.3827 0.0817 0.102 Uiso 1 1 calc R U . . .
C205 C 0.9753(10) -0.2522(8) 0.1017(3) 0.086(3) Uani 1 1 d . . . . .
H205 H 0.9124 -0.2612 0.1160 0.103 Uiso 1 1 calc R U . . .
C206 C 1.0270(10) -0.1673(8) 0.1013(3) 0.083(3) Uani 1 1 d . . . . .
H206 H 0.9988 -0.1178 0.1152 0.099 Uiso 1 1 calc R U . . .
F1 F 1.0931(8) 0.2859(5) 0.2890(2) 0.116(3) Uani 1 1 d . . . . .
F2 F 1.2348(8) 0.2762(4) 0.32102(15) 0.113(3) Uani 1 1 d . . . . .
F3 F 1.2244(7) 0.3852(4) 0.25002(15) 0.106(3) Uani 1 1 d . . . . .
F4 F 1.3632(8) 0.3207(6) 0.2718(2) 0.115(3) Uani 1 1 d . . . . .
F5 F 1.1993(9) 0.2536(4) 0.20366(17) 0.123(3) Uani 1 1 d . . . . .
F6 F 1.3676(8) 0.2362(4) 0.2143(2) 0.121(3) Uani 1 1 d . . . . .
S3 S 0.9557(2) 0.08938(15) 0.16008(6) 0.0642(6) Uani 1 1 d . . . . .
S4 S 0.7008(2) -0.14727(17) 0.08267(7) 0.0733(7) Uani 1 1 d . . . . .
O3 O 1.1499(5) 0.1699(4) 0.12386(16) 0.0626(15) Uani 1 1 d . . . . .
O4 O 0.6290(6) -0.3183(4) 0.11466(17) 0.0661(16) Uani 1 1 d . . . . .
N3 N 1.0670(6) 0.3001(4) 0.10346(17) 0.0530(16) Uani 1 1 d . . . . .
H3 H 1.0068 0.3330 0.1033 0.064 Uiso 1 1 calc R U . . .
N4 N 0.4710(7) -0.2694(4) 0.13883(18) 0.0563(17) Uani 1 1 d . . . . .
H4 H 0.4272 -0.2221 0.1423 0.068 Uiso 1 1 calc R U . . .
C22 C 1.1650(9) 0.4425(7) 0.0905(3) 0.074(3) Uani 1 1 d . . . . .
H22A H 1.0981 0.4682 0.0803 0.111 Uiso 1 1 calc R U . . .
H22B H 1.2280 0.4683 0.0780 0.111 Uiso 1 1 calc R U . . .
H22C H 1.1692 0.4586 0.1158 0.111 Uiso 1 1 calc R U . . .
C23 C 1.1645(8) 0.3377(6) 0.0864(2) 0.058(2) Uani 1 1 d . . . . .
H23 H 1.2299 0.3121 0.0987 0.070 Uiso 1 1 calc R U . . .
C24 C 1.0665(7) 0.2168(5) 0.1194(2) 0.0520(19) Uani 1 1 d . . . . .
C25 C 0.9587(8) 0.1832(5) 0.1310(2) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.8580(7) 0.2089(5) 0.1215(2) 0.0526(19) Uani 1 1 d . . . . .
H26 H 0.8437 0.2604 0.1065 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7740(8) 0.1517(5) 0.1362(2) 0.057(2) Uani 1 1 d . . . . .
C28 C 0.8203(10) 0.0839(5) 0.1586(2) 0.070(3) Uani 1 1 d . . . . .
C29 C 0.7588(10) 0.0122(6) 0.1793(3) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.6873 0.0368 0.1859 0.108 Uiso 1 1 calc R U . . .
H29B H 0.7994 -0.0037 0.2010 0.108 Uiso 1 1 calc R U . . .
H29C H 0.7494 -0.0432 0.1646 0.108 Uiso 1 1 calc R U . . .
C30 C 0.6590(8) 0.1625(5) 0.1285(2) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.6026(9) 0.2513(5) 0.1354(2) 0.063(2) Uani 1 1 d . . . . .
C32 C 0.4884(7) 0.2396(6) 0.1196(2) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.4742(9) 0.1336(6) 0.1169(3) 0.065(2) Uani 1 1 d . . . . .
C34 C 0.5875(8) 0.0958(6) 0.1173(2) 0.062(2) Uani 1 1 d . . . . .
C35 C 0.7728(10) 0.0260(7) 0.0637(3) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.7408 0.0861 0.0578 0.118 Uiso 1 1 calc R U . . .
H35B H 0.7890 -0.0079 0.0417 0.118 Uiso 1 1 calc R U . . .
H35C H 0.8400 0.0354 0.0773 0.118 Uiso 1 1 calc R U . . .
C36 C 0.6944(9) -0.0282(7) 0.0856(3) 0.073(3) Uani 1 1 d . . . . .
C37 C 0.6125(9) -0.0008(6) 0.1078(2) 0.064(2) Uani 1 1 d . . . . .
C38 C 0.5512(8) -0.0760(5) 0.1216(2) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.4887 -0.0689 0.1362 0.067 Uiso 1 1 calc R U . . .
C39 C 0.5928(8) -0.1600(6) 0.1114(2) 0.057(2) Uani 1 1 d . . . . .
C40 C 0.5642(8) -0.2566(5) 0.1213(2) 0.060(2) Uani 1 1 d . . . . .
C41 C 0.4398(9) -0.3614(5) 0.1525(2) 0.065(2) Uani 1 1 d . . . . .
H41 H 0.5069 -0.3910 0.1623 0.078 Uiso 1 1 calc R U . . .
C42 C 0.3985(13) -0.4226(8) 0.1229(3) 0.095(4) Uani 1 1 d . . . . .
H42A H 0.3318 -0.3960 0.1129 0.143 Uiso 1 1 calc R U . . .
H42B H 0.3831 -0.4844 0.1323 0.143 Uiso 1 1 calc R U . . .
H42C H 0.4538 -0.4271 0.1041 0.143 Uiso 1 1 calc R U . . .
C301 C 1.1683(7) 0.3096(5) 0.0479(2) 0.0494(18) Uani 1 1 d . . . . .
C302 C 1.2569(9) 0.2648(7) 0.0328(2) 0.068(2) Uani 1 1 d . . . . .
H302 H 1.3175 0.2508 0.0476 0.082 Uiso 1 1 calc R U . . .
C303 C 1.2607(9) 0.2396(7) -0.0026(3) 0.068(2) Uani 1 1 d . . . . .
H303 H 1.3230 0.2093 -0.0120 0.082 Uiso 1 1 calc R U . . .
C304 C 1.1765(9) 0.2581(7) -0.0237(2) 0.071(3) Uani 1 1 d . . . . .
H304 H 1.1786 0.2409 -0.0482 0.085 Uiso 1 1 calc R U . . .
C305 C 1.0843(11) 0.3031(9) -0.0100(3) 0.089(3) Uani 1 1 d . . . . .
H305 H 1.0244 0.3159 -0.0252 0.107 Uiso 1 1 calc R U . . .
C306 C 1.0802(9) 0.3282(8) 0.0247(3) 0.071(3) Uani 1 1 d . . . . .
H306 H 1.0174 0.3587 0.0336 0.085 Uiso 1 1 calc R U . . .
C401 C 0.3608(7) -0.3491(4) 0.18312(17) 0.074(3) Uani 1 1 d G . . . .
C402 C 0.4020(8) -0.3452(5) 0.2176(2) 0.095(4) Uani 1 1 d G . . . .
H402 H 0.4779 -0.3515 0.2216 0.114 Uiso 1 1 calc R U . . .
C403 C 0.3321(12) -0.3321(5) 0.24629(16) 0.137(8) Uani 1 1 d G . . . .
H403 H 0.3603 -0.3294 0.2699 0.164 Uiso 1 1 calc R U . . .
C404 C 0.2211(11) -0.3229(6) 0.2405(3) 0.145(8) Uani 1 1 d G . . . .
H404 H 0.1733 -0.3139 0.2601 0.174 Uiso 1 1 calc R U . . .
C405 C 0.1798(7) -0.3268(6) 0.2060(4) 0.129(6) Uani 1 1 d G . . . .
H405 H 0.1039 -0.3205 0.2021 0.155 Uiso 1 1 calc R U . . .
C406 C 0.2497(7) -0.3399(5) 0.1773(2) 0.096(4) Uani 1 1 d G . . . .
H406 H 0.2215 -0.3425 0.1538 0.115 Uiso 1 1 calc R U . . .
F7 F 0.5946(5) 0.2700(4) 0.17053(13) 0.0739(14) Uani 1 1 d . . . . .
F8 F 0.6517(5) 0.3263(3) 0.11999(16) 0.0735(15) Uani 1 1 d . . . . .
F9 F 0.4098(5) 0.2810(3) 0.13834(14) 0.0703(14) Uani 1 1 d . . . . .
F10 F 0.4838(5) 0.2742(4) 0.08637(14) 0.0737(15) Uani 1 1 d . . . . .
F11 F 0.4169(5) 0.1022(4) 0.14473(17) 0.0832(17) Uani 1 1 d . . . . .
F12 F 0.4179(5) 0.1090(4) 0.08728(16) 0.0804(15) Uani 1 1 d . . . . .


_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
S1 C7 1.725(9) . ?
S1 C4 1.726(8) . ?
S2 C15 1.723(8) . ?
S2 C18 1.739(8) . ?
O1 C3 1.240(10) . ?
O2 C19 1.235(10) . ?
N1 C3 1.354(11) . ?
N1 C2 1.462(11) . ?
N1 H1 0.8800 . ?
N2 C19 1.330(11) . ?
N2 C20 1.456(11) . ?
N2 H2 0.8800 . ?
C1 C2 1.495(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.515(14) . ?
C2 H2A 1.0000 . ?
C3 C4 1.449(12) . ?
C4 C5 1.388(11) . ?
C5 C6 1.392(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(13) . ?
C6 C9 1.473(11) . ?
C7 C8 1.474(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.328(12) . ?
C9 C10 1.514(13) . ?
C10 F2 1.315(11) . ?
C10 F1 1.379(14) . ?
C10 C11 1.519(14) . ?
C11 F3 1.255(12) . ?
C11 F4 1.404(15) . ?
C11 C12 1.533(13) . ?
C12 F5 1.311(13) . ?
C12 F6 1.347(15) . ?
C12 C13 1.520(12) . ?
C13 C16 1.475(11) . ?
C14 C15 1.503(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.370(12) . ?
C16 C17 1.404(11) . ?
C17 C18 1.339(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.482(12) . ?
C20 C201 1.500(13) . ?
C20 C21 1.527(13) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.385(15) . ?
C101 C106 1.397(14) . ?
C102 C103 1.374(16) . ?
C102 H102 0.9500 . ?
C103 C104 1.403(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.372(18) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(17) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.380(13) . ?
C201 C206 1.389(15) . ?
C202 C203 1.391(16) . ?
C202 H202 0.9500 . ?
C203 C204 1.343(17) . ?
C203 H203 0.9500 . ?
C204 C205 1.384(17) . ?
C204 H204 0.9500 . ?
C205 C206 1.381(16) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.668(12) . ?
S3 C25 1.741(8) . ?
S4 C39 1.720(10) . ?
S4 C36 1.726(10) . ?
O3 C24 1.241(10) . ?
O4 C40 1.222(10) . ?
N3 C24 1.346(10) . ?
N3 C23 1.464(12) . ?
N3 H3 0.8800 . ?
N4 C40 1.335(12) . ?
N4 C41 1.476(11) . ?
N4 H4 0.8800 . ?
C22 C23 1.523(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.501(12) . ?
C23 H23 1.0000 . ?
C24 C25 1.477(13) . ?
C25 C26 1.341(13) . ?
C26 C27 1.434(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(12) . ?
C27 C30 1.452(14) . ?
C28 C29 1.499(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.370(13) . ?
C30 C31 1.483(12) . ?
C31 F7 1.347(10) . ?
C31 F8 1.369(10) . ?
C31 C32 1.533(14) . ?
C32 F9 1.336(10) . ?
C32 F10 1.345(10) . ?
C32 C33 1.546(13) . ?
C33 F11 1.340(11) . ?
C33 F12 1.355(11) . ?
C33 C34 1.497(15) . ?
C34 C37 1.474(13) . ?
C35 C36 1.490(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.364(14) . ?
C37 C38 1.420(12) . ?
C38 C39 1.373(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.487(12) . ?
C41 C42 1.508(13) . ?
C41 C401 1.515(12) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C301 C302 1.387(13) . ?
C301 C306 1.416(13) . ?
C302 C303 1.380(14) . ?
C302 H302 0.9500 . ?
C303 C304 1.331(14) . ?
C303 H303 0.9500 . ?
C304 C305 1.405(17) . ?
C304 H304 0.9500 . ?
C305 C306 1.349(14) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 S1 C4 93.5(4) . . ?
C15 S2 C18 91.1(4) . . ?
C3 N1 C2 121.3(7) . . ?
C3 N1 H1 119.4 . . ?
C2 N1 H1 119.4 . . ?
C19 N2 C20 121.2(7) . . ?
C19 N2 H2 119.4 . . ?
C20 N2 H2 119.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.3(8) . . ?
N1 C2 C101 109.8(7) . . ?
C1 C2 C101 114.0(9) . . ?
N1 C2 H2A 106.7 . . ?
C1 C2 H2A 106.7 . . ?
C101 C2 H2A 106.7 . . ?
O1 C3 N1 121.4(8) . . ?
O1 C3 C4 121.6(7) . . ?
N1 C3 C4 117.0(7) . . ?
C5 C4 C3 130.6(7) . . ?
C5 C4 S1 109.4(6) . . ?
C3 C4 S1 119.9(6) . . ?
C4 C5 C6 114.6(8) . . ?
C4 C5 H5 122.7 . . ?
C6 C5 H5 122.7 . . ?
C5 C6 C7 112.7(8) . . ?
C5 C6 C9 124.0(8) . . ?
C7 C6 C9 123.3(8) . . ?
C6 C7 C8 129.0(8) . . ?
C6 C7 S1 109.7(7) . . ?
C8 C7 S1 121.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 129.4(8) . . ?
C13 C9 C10 111.4(7) . . ?
C6 C9 C10 119.2(7) . . ?
F2 C10 F1 103.9(9) . . ?
F2 C10 C9 115.5(8) . . ?
F1 C10 C9 109.8(9) . . ?
F2 C10 C11 114.3(9) . . ?
F1 C10 C11 107.1(9) . . ?
C9 C10 C11 106.0(8) . . ?
F3 C11 F4 104.9(9) . . ?
F3 C11 C10 119.0(11) . . ?
F4 C11 C10 104.7(9) . . ?
F3 C11 C12 116.9(9) . . ?
F4 C11 C12 105.6(10) . . ?
C10 C11 C12 104.4(8) . . ?
F5 C12 F6 106.1(9) . . ?
F5 C12 C13 112.4(10) . . ?
F6 C12 C13 112.0(9) . . ?
F5 C12 C11 109.2(10) . . ?
F6 C12 C11 111.4(10) . . ?
C13 C12 C11 105.7(7) . . ?
C9 C13 C16 130.2(7) . . ?
C9 C13 C12 110.3(7) . . ?
C16 C13 C12 119.4(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 130.7(8) . . ?
C16 C15 S2 111.1(6) . . ?
C14 C15 S2 118.3(7) . . ?
C15 C16 C17 112.7(7) . . ?
C15 C16 C13 125.1(7) . . ?
C17 C16 C13 121.9(7) . . ?
C18 C17 C16 113.5(7) . . ?
C18 C17 H17 123.3 . . ?
C16 C17 H17 123.3 . . ?
C17 C18 C19 131.8(7) . . ?
C17 C18 S2 111.3(6) . . ?
C19 C18 S2 116.1(6) . . ?
O2 C19 N2 121.7(8) . . ?
O2 C19 C18 121.2(7) . . ?
N2 C19 C18 116.9(7) . . ?
N2 C20 C201 112.6(7) . . ?
N2 C20 C21 108.4(7) . . ?
C201 C20 C21 112.7(8) . . ?
N2 C20 H20 107.6 . . ?
C201 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.0(10) . . ?
C102 C101 C2 121.3(9) . . ?
C106 C101 C2 120.7(10) . . ?
C103 C102 C101 122.3(11) . . ?
C103 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
C102 C103 C104 118.7(11) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C105 C104 C103 120.2(12) . . ?
C105 C104 H104 119.9 . . ?
C103 C104 H104 119.9 . . ?
C104 C105 C106 120.1(11) . . ?
C104 C105 H105 119.9 . . ?
C106 C105 H105 119.9 . . ?
C105 C106 C101 120.6(11) . . ?
C105 C106 H106 119.7 . . ?
C101 C106 H106 119.7 . . ?
C202 C201 C206 118.4(9) . . ?
C202 C201 C20 121.7(9) . . ?
C206 C201 C20 119.8(8) . . ?
C201 C202 C203 120.2(11) . . ?
C201 C202 H202 119.9 . . ?
C203 C202 H202 119.9 . . ?
C204 C203 C202 120.8(11) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C205 120.1(10) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C206 C205 C204 119.6(11) . . ?
C206 C205 H205 120.2 . . ?
C204 C205 H205 120.2 . . ?
C205 C206 C201 120.7(11) . . ?
C205 C206 H206 119.7 . . ?
C201 C206 H206 119.7 . . ?
C28 S3 C25 92.2(4) . . ?
C39 S4 C36 91.8(5) . . ?
C24 N3 C23 122.1(7) . . ?
C24 N3 H3 118.9 . . ?
C23 N3 H3 118.9 . . ?
C40 N4 C41 121.2(7) . . ?
C40 N4 H4 119.4 . . ?
C41 N4 H4 119.4 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C301 110.2(7) . . ?
N3 C23 C22 109.2(8) . . ?
C301 C23 C22 111.5(8) . . ?
N3 C23 H23 108.6 . . ?
C301 C23 H23 108.6 . . ?
C22 C23 H23 108.6 . . ?
O3 C24 N3 123.0(8) . . ?
O3 C24 C25 121.6(7) . . ?
N3 C24 C25 115.4(7) . . ?
C26 C25 C24 131.4(7) . . ?
C26 C25 S3 111.2(7) . . ?
C24 C25 S3 117.3(7) . . ?
C25 C26 C27 113.9(8) . . ?
C25 C26 H26 123.1 . . ?
C27 C26 H26 123.1 . . ?
C28 C27 C26 109.7(9) . . ?
C28 C27 C30 125.9(8) . . ?
C26 C27 C30 124.4(7) . . ?
C27 C28 C29 125.7(10) . . ?
C27 C28 S3 112.9(7) . . ?
C29 C28 S3 121.3(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.6(8) . . ?
C34 C30 C31 111.3(9) . . ?
C27 C30 C31 120.9(7) . . ?
F7 C31 F8 106.7(7) . . ?
F7 C31 C30 112.3(7) . . ?
F8 C31 C30 113.9(8) . . ?
F7 C31 C32 109.4(8) . . ?
F8 C31 C32 109.2(7) . . ?
C30 C31 C32 105.3(7) . . ?
F9 C32 F10 106.8(7) . . ?
F9 C32 C31 114.2(7) . . ?
F10 C32 C31 110.8(7) . . ?
F9 C32 C33 113.5(7) . . ?
F10 C32 C33 107.5(7) . . ?
C31 C32 C33 103.8(7) . . ?
F11 C33 F12 106.3(8) . . ?
F11 C33 C34 111.0(7) . . ?
F12 C33 C34 112.9(7) . . ?
F11 C33 C32 110.0(7) . . ?
F12 C33 C32 111.9(7) . . ?
C34 C33 C32 104.8(8) . . ?
C30 C34 C37 127.4(9) . . ?
C30 C34 C33 110.1(8) . . ?
C37 C34 C33 122.5(9) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 131.4(9) . . ?
C37 C36 S4 111.2(8) . . ?
C35 C36 S4 117.3(8) . . ?
C36 C37 C38 113.1(8) . . ?
C36 C37 C34 125.2(8) . . ?
C38 C37 C34 121.7(8) . . ?
C39 C38 C37 112.2(8) . . ?
C39 C38 H38 123.9 . . ?
C37 C38 H38 123.9 . . ?
C38 C39 C40 132.3(8) . . ?
C38 C39 S4 111.6(7) . . ?
C40 C39 S4 116.1(6) . . ?
O4 C40 N4 124.1(8) . . ?
O4 C40 C39 118.7(9) . . ?
N4 C40 C39 117.1(7) . . ?
N4 C41 C42 111.1(8) . . ?
N4 C41 C401 108.9(6) . . ?
C42 C41 C401 114.3(9) . . ?
N4 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C401 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C302 C301 C306 116.1(8) . . ?
C302 C301 C23 122.8(8) . . ?
C306 C301 C23 121.0(8) . . ?
C303 C302 C301 122.7(9) . . ?
C303 C302 H302 118.6 . . ?
C301 C302 H302 118.6 . . ?
C304 C303 C302 119.6(10) . . ?
C304 C303 H303 120.2 . . ?
C302 C303 H303 120.2 . . ?
C303 C304 C305 120.1(9) . . ?
C303 C304 H304 119.9 . . ?
C305 C304 H304 119.9 . . ?
C306 C305 C304 120.6(11) . . ?
C306 C305 H305 119.7 . . ?
C304 C305 H305 119.7 . . ?
C305 C306 C301 120.7(10) . . ?
C305 C306 H306 119.6 . . ?
C301 C306 H306 119.6 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41 118.4(7) . . ?
C406 C401 C41 121.6(7) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?

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
C3 N1 C2 C1 -75.8(11) . . . . ?
C3 N1 C2 C101 156.2(8) . . . . ?
C2 N1 C3 O1 0.0(13) . . . . ?
C2 N1 C3 C4 -178.8(8) . . . . ?
O1 C3 C4 C5 173.6(9) . . . . ?
N1 C3 C4 C5 -7.7(14) . . . . ?
O1 C3 C4 S1 -2.2(12) . . . . ?
N1 C3 C4 S1 176.5(6) . . . . ?
C7 S1 C4 C5 3.4(7) . . . . ?
C7 S1 C4 C3 180.0(7) . . . . ?
C3 C4 C5 C6 179.9(9) . . . . ?
S1 C4 C5 C6 -4.0(10) . . . . ?
C4 C5 C6 C7 2.6(12) . . . . ?
C4 C5 C6 C9 -175.6(8) . . . . ?
C5 C6 C7 C8 178.3(11) . . . . ?
C9 C6 C7 C8 -3.5(17) . . . . ?
C5 C6 C7 S1 0.1(11) . . . . ?
C9 C6 C7 S1 178.3(7) . . . . ?
C4 S1 C7 C6 -2.0(8) . . . . ?
C4 S1 C7 C8 179.6(9) . . . . ?
C5 C6 C9 C13 128.6(11) . . . . ?
C7 C6 C9 C13 -49.4(16) . . . . ?
C5 C6 C9 C10 -51.0(14) . . . . ?
C7 C6 C9 C10 131.0(10) . . . . ?
C13 C9 C10 F2 -134.2(10) . . . . ?
C6 C9 C10 F2 45.5(14) . . . . ?
C13 C9 C10 F1 108.8(10) . . . . ?
C6 C9 C10 F1 -71.5(11) . . . . ?
C13 C9 C10 C11 -6.5(13) . . . . ?
C6 C9 C10 C11 173.2(9) . . . . ?
F2 C10 C11 F3 -86.1(14) . . . . ?
F1 C10 C11 F3 28.3(14) . . . . ?
C9 C10 C11 F3 145.5(10) . . . . ?
F2 C10 C11 F4 30.5(12) . . . . ?
F1 C10 C11 F4 145.0(8) . . . . ?
C9 C10 C11 F4 -97.8(9) . . . . ?
F2 C10 C11 C12 141.3(10) . . . . ?
F1 C10 C11 C12 -104.2(10) . . . . ?
C9 C10 C11 C12 12.9(13) . . . . ?
F3 C11 C12 F5 -27.2(16) . . . . ?
F4 C11 C12 F5 -143.3(10) . . . . ?
C10 C11 C12 F5 106.6(11) . . . . ?
F3 C11 C12 F6 89.7(14) . . . . ?
F4 C11 C12 F6 -26.4(11) . . . . ?
C10 C11 C12 F6 -136.5(10) . . . . ?
F3 C11 C12 C13 -148.4(12) . . . . ?
F4 C11 C12 C13 95.5(10) . . . . ?
C10 C11 C12 C13 -14.6(13) . . . . ?
C6 C9 C13 C16 -1.0(18) . . . . ?
C10 C9 C13 C16 178.7(10) . . . . ?
C6 C9 C13 C12 177.2(10) . . . . ?
C10 C9 C13 C12 -3.1(13) . . . . ?
F5 C12 C13 C9 -107.6(10) . . . . ?
F6 C12 C13 C9 133.0(9) . . . . ?
C11 C12 C13 C9 11.5(14) . . . . ?
F5 C12 C13 C16 70.8(13) . . . . ?
F6 C12 C13 C16 -48.6(13) . . . . ?
C11 C12 C13 C16 -170.1(10) . . . . ?
C18 S2 C15 C16 -0.4(8) . . . . ?
C18 S2 C15 C14 179.4(9) . . . . ?
C14 C15 C16 C17 177.1(10) . . . . ?
S2 C15 C16 C17 -3.2(11) . . . . ?
C14 C15 C16 C13 3.1(17) . . . . ?
S2 C15 C16 C13 -177.1(7) . . . . ?
C9 C13 C16 C15 -49.7(17) . . . . ?
C12 C13 C16 C15 132.3(11) . . . . ?
C9 C13 C16 C17 136.9(11) . . . . ?
C12 C13 C16 C17 -41.2(14) . . . . ?
C15 C16 C17 C18 6.4(12) . . . . ?
C13 C16 C17 C18 -179.4(9) . . . . ?
C16 C17 C18 C19 -176.3(9) . . . . ?
C16 C17 C18 S2 -6.6(11) . . . . ?
C15 S2 C18 C17 4.0(8) . . . . ?
C15 S2 C18 C19 175.5(7) . . . . ?
C20 N2 C19 O2 -1.2(13) . . . . ?
C20 N2 C19 C18 -175.9(8) . . . . ?
C17 C18 C19 O2 168.8(10) . . . . ?
S2 C18 C19 O2 -0.6(12) . . . . ?
C17 C18 C19 N2 -16.5(15) . . . . ?
S2 C18 C19 N2 174.1(7) . . . . ?
C19 N2 C20 C201 60.7(12) . . . . ?
C19 N2 C20 C21 -173.9(9) . . . . ?
N1 C2 C101 C102 -104.8(9) . . . . ?
C1 C2 C101 C102 128.2(10) . . . . ?
N1 C2 C101 C106 76.2(11) . . . . ?
C1 C2 C101 C106 -50.8(12) . . . . ?
C106 C101 C102 C103 1.0(14) . . . . ?
C2 C101 C102 C103 -178.0(9) . . . . ?
C101 C102 C103 C104 -0.7(14) . . . . ?
C102 C103 C104 C105 -1.5(16) . . . . ?
C103 C104 C105 C106 3.3(17) . . . . ?
C104 C105 C106 C101 -2.9(17) . . . . ?
C102 C101 C106 C105 0.8(15) . . . . ?
C2 C101 C106 C105 179.8(9) . . . . ?
N2 C20 C201 C202 -129.6(10) . . . . ?
C21 C20 C201 C202 107.4(10) . . . . ?
N2 C20 C201 C206 49.1(12) . . . . ?
C21 C20 C201 C206 -74.0(11) . . . . ?
C206 C201 C202 C203 2.5(16) . . . . ?
C20 C201 C202 C203 -178.9(10) . . . . ?
C201 C202 C203 C204 -3.8(19) . . . . ?
C202 C203 C204 C205 2.9(19) . . . . ?
C203 C204 C205 C206 -0.7(19) . . . . ?
C204 C205 C206 C201 -0.6(18) . . . . ?
C202 C201 C206 C205 -0.3(16) . . . . ?
C20 C201 C206 C205 -179.0(10) . . . . ?
C24 N3 C23 C301 90.1(9) . . . . ?
C24 N3 C23 C22 -147.0(8) . . . . ?
C23 N3 C24 O3 7.0(12) . . . . ?
C23 N3 C24 C25 -171.9(7) . . . . ?
O3 C24 C25 C26 -161.0(9) . . . . ?
N3 C24 C25 C26 17.9(12) . . . . ?
O3 C24 C25 S3 14.8(10) . . . . ?
N3 C24 C25 S3 -166.3(6) . . . . ?
C28 S3 C25 C26 1.2(7) . . . . ?
C28 S3 C25 C24 -175.4(6) . . . . ?
C24 C25 C26 C27 173.5(8) . . . . ?
S3 C25 C26 C27 -2.4(9) . . . . ?
C25 C26 C27 C28 2.7(10) . . . . ?
C25 C26 C27 C30 -176.8(7) . . . . ?
C26 C27 C28 C29 178.8(8) . . . . ?
C30 C27 C28 C29 -1.7(13) . . . . ?
C26 C27 C28 S3 -1.7(9) . . . . ?
C30 C27 C28 S3 177.8(7) . . . . ?
C25 S3 C28 C27 0.4(7) . . . . ?
C25 S3 C28 C29 179.8(7) . . . . ?
C28 C27 C30 C34 -51.0(13) . . . . ?
C26 C27 C30 C34 128.5(9) . . . . ?
C28 C27 C30 C31 123.6(9) . . . . ?
C26 C27 C30 C31 -57.0(11) . . . . ?
C34 C30 C31 F7 107.3(9) . . . . ?
C27 C30 C31 F7 -68.1(10) . . . . ?
C34 C30 C31 F8 -131.4(8) . . . . ?
C27 C30 C31 F8 53.3(11) . . . . ?
C34 C30 C31 C32 -11.8(9) . . . . ?
C27 C30 C31 C32 172.9(7) . . . . ?
F7 C31 C32 F9 23.0(9) . . . . ?
F8 C31 C32 F9 -93.4(8) . . . . ?
C30 C31 C32 F9 143.9(7) . . . . ?
F7 C31 C32 F10 143.7(7) . . . . ?
F8 C31 C32 F10 27.3(9) . . . . ?
C30 C31 C32 F10 -95.4(8) . . . . ?
F7 C31 C32 C33 -101.1(7) . . . . ?
F8 C31 C32 C33 142.5(7) . . . . ?
C30 C31 C32 C33 19.8(8) . . . . ?
F9 C32 C33 F11 -26.0(11) . . . . ?
F10 C32 C33 F11 -143.9(8) . . . . ?
C31 C32 C33 F11 98.6(9) . . . . ?
F9 C32 C33 F12 92.0(9) . . . . ?
F10 C32 C33 F12 -26.0(10) . . . . ?
C31 C32 C33 F12 -143.5(8) . . . . ?
F9 C32 C33 C34 -145.4(7) . . . . ?
F10 C32 C33 C34 96.7(8) . . . . ?
C31 C32 C33 C34 -20.8(9) . . . . ?
C27 C30 C34 C37 -5.1(14) . . . . ?
C31 C30 C34 C37 179.9(8) . . . . ?
C27 C30 C34 C33 173.0(8) . . . . ?
C31 C30 C34 C33 -1.9(10) . . . . ?
F11 C33 C34 C30 -104.1(9) . . . . ?
F12 C33 C34 C30 136.7(8) . . . . ?
C32 C33 C34 C30 14.7(9) . . . . ?
F11 C33 C34 C37 74.1(11) . . . . ?
F12 C33 C34 C37 -45.1(11) . . . . ?
C32 C33 C34 C37 -167.1(8) . . . . ?
C39 S4 C36 C37 0.0(8) . . . . ?
C39 S4 C36 C35 -178.1(9) . . . . ?
C35 C36 C37 C38 175.5(11) . . . . ?
S4 C36 C37 C38 -2.2(12) . . . . ?
C35 C36 C37 C34 -4.8(19) . . . . ?
S4 C36 C37 C34 177.5(8) . . . . ?
C30 C34 C37 C36 -48.3(14) . . . . ?
C33 C34 C37 C36 133.8(11) . . . . ?
C30 C34 C37 C38 131.4(10) . . . . ?
C33 C34 C37 C38 -46.5(13) . . . . ?
C36 C37 C38 C39 4.0(12) . . . . ?
C34 C37 C38 C39 -175.7(9) . . . . ?
C37 C38 C39 C40 173.8(9) . . . . ?
C37 C38 C39 S4 -3.9(10) . . . . ?
C36 S4 C39 C38 2.3(8) . . . . ?
C36 S4 C39 C40 -175.9(7) . . . . ?
C41 N4 C40 O4 1.4(13) . . . . ?
C41 N4 C40 C39 -174.8(7) . . . . ?
C38 C39 C40 O4 -163.7(9) . . . . ?
S4 C39 C40 O4 13.9(11) . . . . ?
C38 C39 C40 N4 12.7(14) . . . . ?
S4 C39 C40 N4 -169.6(6) . . . . ?
C40 N4 C41 C42 -77.1(12) . . . . ?
C40 N4 C41 C401 156.2(8) . . . . ?
N3 C23 C301 C302 -125.7(9) . . . . ?
C22 C23 C301 C302 112.8(10) . . . . ?
N3 C23 C301 C306 54.6(10) . . . . ?
C22 C23 C301 C306 -66.9(11) . . . . ?
C306 C301 C302 C303 0.3(14) . . . . ?
C23 C301 C302 C303 -179.4(9) . . . . ?
C301 C302 C303 C304 -0.3(16) . . . . ?
C302 C303 C304 C305 0.1(16) . . . . ?
C303 C304 C305 C306 0.2(18) . . . . ?
C304 C305 C306 C301 -0.2(17) . . . . ?
C302 C301 C306 C305 0.0(14) . . . . ?
C23 C301 C306 C305 179.7(10) . . . . ?
N4 C41 C401 C402 -92.6(7) . . . . ?
C42 C41 C401 C402 142.5(8) . . . . ?
N4 C41 C401 C406 86.1(8) . . . . ?
C42 C41 C401 C406 -38.7(10) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41 C401 C402 C403 178.8(6) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41 C401 C406 C405 -178.7(6) . . . . ?

_refine_diff_density_max         0.825
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_1oRR_MeOH_36_60K
_database_code_depnum_ccdc_archive 'CCDC 1938359'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_1oRR_MeOH_36_60K    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem B 97 %Fit
RESPONSE: A clear phase transition was observed for 1oRR at 116 K. 
The number of measurement diffraction spot increased to twice below phase 
transition temperature (measurement temperature at 60 K). 
At the phase transition, the rotation of the phenyl ring with about 90 degree were 
observed at one end of the molecule. The rotation is reasonable to decrease 
of the symmetric property of the crystal, then the c axis of the unit cell 
increased to be twice from the original unit cell.

;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          270.0-271.3
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.2172(3)
_cell_length_b                   14.5659(4)
_cell_length_c                   36.9576(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.839(7)
_cell_angle_gamma                90
_cell_volume                     6573.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    60(2)
_cell_measurement_reflns_used    148051
_cell_measurement_theta_min      0.659
_cell_measurement_theta_max      16.003

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      60(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            148051
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0555
_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       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.659
_diffrn_reflns_theta_max         16.003
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             29850
_reflns_number_gt                28366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.983

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0511P)²+6.1508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 12512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         29850
_refine_ls_number_parameters     1542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.67274(10) 0.57382(7) 0.46669(3) 0.0319(2) Uani 1 1 d . . . . .
S2 S 0.97609(10) 0.50733(8) 0.58784(3) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.6568(2) 0.61146(17) 0.38816(7) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.9268(2) 0.55350(18) 0.66327(7) 0.0237(5) Uani 1 1 d . . . . .
N1 N 0.7612(2) 0.4935(2) 0.36949(8) 0.0192(6) Uani 1 1 d . . . . .
H1 H 0.7983 0.4437 0.3756 0.023 Uiso 1 1 calc R U . . .
N2 N 0.8216(2) 0.4303(2) 0.67496(8) 0.0216(6) Uani 1 1 d . . . . .
H2 H 0.7892 0.3808 0.6662 0.026 Uiso 1 1 calc R U . . .
C1 C 0.8050(4) 0.4491(3) 0.30867(10) 0.0270(8) Uani 1 1 d . . . . .
H1A H 0.8823 0.4393 0.3156 0.041 Uiso 1 1 calc R U . . .
H1B H 0.7988 0.4671 0.2831 0.041 Uiso 1 1 calc R U . . .
H1C H 0.7641 0.3922 0.3123 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7584(3) 0.5248(2) 0.33204(9) 0.0206(7) Uani 1 1 d . . . . .
H2A H 0.6801 0.5345 0.3243 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7076(3) 0.5402(2) 0.39476(9) 0.0183(6) Uani 1 1 d . . . . .
C4 C 0.7135(3) 0.5033(2) 0.43203(9) 0.0207(7) Uani 1 1 d . . . . .
C5 C 0.7437(3) 0.4188(2) 0.44469(9) 0.0193(6) Uani 1 1 d . . . . .
H5 H 0.7665 0.3701 0.4296 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7375(3) 0.4115(3) 0.48310(10) 0.0238(7) Uani 1 1 d . . . . .
C7 C 0.6993(4) 0.4912(3) 0.49879(10) 0.0316(9) Uani 1 1 d . . . . .
C8 C 0.6778(5) 0.5130(3) 0.53786(11) 0.0434(12) Uani 1 1 d . . . . .
H8A H 0.6504 0.4580 0.5499 0.065 Uiso 1 1 calc R U . . .
H8B H 0.6230 0.5620 0.5390 0.065 Uiso 1 1 calc R U . . .
H8C H 0.7459 0.5333 0.5501 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7637(3) 0.3259(2) 0.50200(9) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.7390(4) 0.2363(3) 0.48300(10) 0.0279(8) Uani 1 1 d . . . . .
C11 C 0.7469(4) 0.1631(2) 0.51311(10) 0.0279(8) Uani 1 1 d . . . . .
C12 C 0.8173(4) 0.2099(3) 0.54301(10) 0.0286(8) Uani 1 1 d . . . . .
C13 C 0.8111(3) 0.3103(2) 0.53471(9) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.9919(5) 0.4529(4) 0.51574(13) 0.0581(17) Uani 1 1 d . . . . .
H14A H 0.9844 0.3966 0.5013 0.087 Uiso 1 1 calc R U . . .
H14B H 1.0697 0.4671 0.5198 0.087 Uiso 1 1 calc R U . . .
H14C H 0.9559 0.5038 0.5027 0.087 Uiso 1 1 calc R U . . .
C15 C 0.9396(4) 0.4393(3) 0.55125(11) 0.0360(10) Uani 1 1 d . . . . .
C16 C 0.8614(3) 0.3766(3) 0.56032(9) 0.0231(7) Uani 1 1 d . . . . .
C17 C 0.8316(3) 0.3833(2) 0.59718(9) 0.0187(6) Uani 1 1 d . . . . .
H17 H 0.7795 0.3442 0.6079 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8857(3) 0.4515(2) 0.61526(10) 0.0226(7) Uani 1 1 d . . . . .
C19 C 0.8791(3) 0.4833(2) 0.65306(9) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.8114(3) 0.4528(3) 0.71341(9) 0.0225(7) Uani 1 1 d . . . . .
H20 H 0.8696 0.4985 0.7201 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8314(3) 0.3671(3) 0.73621(11) 0.0303(8) Uani 1 1 d . . . . .
H21A H 0.7767 0.3204 0.7295 0.045 Uiso 1 1 calc R U . . .
H21B H 0.8257 0.3825 0.7619 0.045 Uiso 1 1 calc R U . . .
H21C H 0.9049 0.3432 0.7319 0.045 Uiso 1 1 calc R U . . .
C101 C 0.8189(3) 0.6149(2) 0.32758(9) 0.0212(7) Uani 1 1 d . . . . .
C102 C 0.7876(3) 0.6721(2) 0.29911(9) 0.0229(7) Uani 1 1 d . . . . .
H102 H 0.7298 0.6539 0.2829 0.027 Uiso 1 1 calc R U . . .
C103 C 0.8396(4) 0.7560(3) 0.29397(11) 0.0307(9) Uani 1 1 d . . . . .
H103 H 0.8172 0.7946 0.2744 0.037 Uiso 1 1 calc R U . . .
C104 C 0.9239(3) 0.7828(3) 0.31742(12) 0.0329(9) Uani 1 1 d . . . . .
H104 H 0.9594 0.8401 0.3142 0.040 Uiso 1 1 calc R U . . .
C105 C 0.9560(4) 0.7258(3) 0.34546(13) 0.0350(9) Uani 1 1 d . . . . .
H105 H 1.0143 0.7440 0.3615 0.042 Uiso 1 1 calc R U . . .
C106 C 0.9045(3) 0.6422(3) 0.35070(11) 0.0304(8) Uani 1 1 d . . . . .
H106 H 0.9279 0.6035 0.3701 0.036 Uiso 1 1 calc R U . . .
C201 C 0.7013(3) 0.4964(2) 0.72033(9) 0.0199(6) Uani 1 1 d . . . . .
C202 C 0.6957(4) 0.5846(3) 0.73462(10) 0.0276(8) Uani 1 1 d . . . . .
H202 H 0.7611 0.6186 0.7392 0.033 Uiso 1 1 calc R U . . .
C203 C 0.5952(4) 0.6232(3) 0.74226(10) 0.0322(9) Uani 1 1 d . . . . .
H203 H 0.5921 0.6831 0.7523 0.039 Uiso 1 1 calc R U . . .
C204 C 0.4999(4) 0.5750(3) 0.73532(10) 0.0307(9) Uani 1 1 d . . . . .
H204 H 0.4312 0.6020 0.7403 0.037 Uiso 1 1 calc R U . . .
C205 C 0.5039(3) 0.4876(3) 0.72115(10) 0.0263(7) Uani 1 1 d . . . . .
H205 H 0.4381 0.4543 0.7166 0.032 Uiso 1 1 calc R U . . .
C206 C 0.6045(3) 0.4481(3) 0.71357(9) 0.0221(7) Uani 1 1 d . . . . .
H206 H 0.6070 0.3879 0.7037 0.027 Uiso 1 1 calc R U . . .
F1 F 0.6401(2) 0.23448(17) 0.46594(7) 0.0386(6) Uani 1 1 d . . . . .
F2 F 0.8141(2) 0.21779(16) 0.45767(6) 0.0374(6) Uani 1 1 d . . . . .
F3 F 0.6471(2) 0.14481(17) 0.52515(6) 0.0368(6) Uani 1 1 d . . . . .
F4 F 0.7908(2) 0.08474(15) 0.50131(6) 0.0374(6) Uani 1 1 d . . . . .
F5 F 0.7813(3) 0.18831(17) 0.57624(6) 0.0399(6) Uani 1 1 d . . . . .
F6 F 0.9216(2) 0.17763(19) 0.54249(8) 0.0440(6) Uani 1 1 d . . . . .
S3 S 0.98592(7) 0.87390(6) 0.58711(2) 0.01981(16) Uani 1 1 d . . . . .
S4 S 0.76720(8) 1.10276(7) 0.67184(3) 0.0267(2) Uani 1 1 d . . . . .
O3 O 1.18448(19) 0.79886(17) 0.62635(7) 0.0193(5) Uani 1 1 d . . . . .
N3 N 1.0993(2) 0.67642(19) 0.65123(8) 0.0176(5) Uani 1 1 d . . . . .
H3 H 1.0391 0.6432 0.6507 0.021 Uiso 1 1 calc R U . . .
C22 C 1.2550(3) 0.5705(2) 0.65529(10) 0.0225(7) Uani 1 1 d . . . . .
H22A H 1.2066 0.5178 0.6507 0.034 Uiso 1 1 calc R U . . .
H22B H 1.3176 0.5514 0.6707 0.034 Uiso 1 1 calc R U . . .
H22C H 1.2811 0.5940 0.6323 0.034 Uiso 1 1 calc R U . . .
C23 C 1.1922(3) 0.6455(2) 0.67425(9) 0.0176(6) Uani 1 1 d . . . . .
H23 H 1.2426 0.6988 0.6785 0.021 Uiso 1 1 calc R U . . .
C24 C 1.1015(3) 0.7525(2) 0.63104(8) 0.0156(6) Uani 1 1 d . . . . .
C25 C 0.9930(3) 0.7819(2) 0.61653(8) 0.0167(6) Uani 1 1 d . . . . .
C26 C 0.8911(3) 0.7554(2) 0.62617(9) 0.0172(6) Uani 1 1 d . . . . .
H26 H 0.8778 0.7044 0.6414 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8073(3) 0.8118(2) 0.61112(9) 0.0170(6) Uani 1 1 d . . . . .
C28 C 0.8459(3) 0.8784(2) 0.58857(9) 0.0187(6) Uani 1 1 d . . . . .
C29 C 0.7833(3) 0.9494(3) 0.56739(11) 0.0280(8) Uani 1 1 d . . . . .
H29A H 0.7058 0.9320 0.5657 0.042 Uiso 1 1 calc R U . . .
H29B H 0.8123 0.9538 0.5430 0.042 Uiso 1 1 calc R U . . .
H29C H 0.7907 1.0089 0.5796 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6919(3) 0.8053(2) 0.62059(9) 0.0191(6) Uani 1 1 d . . . . .
C32 C 0.5158(3) 0.7369(3) 0.63054(11) 0.0244(7) Uani 1 1 d . . . . .
C34 C 0.6302(3) 0.8716(3) 0.63480(9) 0.0207(6) Uani 1 1 d . . . . .
C35 C 0.8416(3) 0.9253(3) 0.68299(10) 0.0285(8) Uani 1 1 d . . . . .
H35A H 0.8097 0.8650 0.6878 0.043 Uiso 1 1 calc R U . . .
H35B H 0.8692 0.9523 0.7058 0.043 Uiso 1 1 calc R U . . .
H35C H 0.9020 0.9185 0.6664 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7556(3) 0.9869(3) 0.66618(9) 0.0229(7) Uani 1 1 d . . . . .
C37 C 0.6626(3) 0.9650(2) 0.64555(9) 0.0192(6) Uani 1 1 d . . . . .
C38 C 0.5995(3) 1.0436(2) 0.63516(9) 0.0188(6) Uani 1 1 d . . . . .
H38 H 0.5325 1.0410 0.6214 0.023 Uiso 1 1 calc R U . . .
C39 C 0.6472(3) 1.1232(3) 0.64732(10) 0.0233(7) Uani 1 1 d . . . . .
C301 C 1.1445(3) 0.6184(2) 0.71036(9) 0.0195(6) Uani 1 1 d . . . . .
C302 C 1.0859(3) 0.6840(3) 0.72937(10) 0.0267(7) Uani 1 1 d . . . . .
H302 H 1.0825 0.7454 0.7208 0.032 Uiso 1 1 calc R U . . .
C303 C 1.0327(3) 0.6604(3) 0.76061(11) 0.0338(9) Uani 1 1 d . . . . .
H303 H 0.9932 0.7056 0.7733 0.041 Uiso 1 1 calc R U . . .
C304 C 1.0371(3) 0.5707(3) 0.77331(10) 0.0331(9) Uani 1 1 d . . . . .
H304 H 0.9995 0.5541 0.7944 0.040 Uiso 1 1 calc R U . . .
C305 C 1.0963(3) 0.5060(3) 0.75504(10) 0.0291(8) Uani 1 1 d . . . . .
H305 H 1.1002 0.4447 0.7639 0.035 Uiso 1 1 calc R U . . .
C306 C 1.1504(3) 0.5295(2) 0.72379(9) 0.0218(7) Uani 1 1 d . . . . .
H306 H 1.1916 0.4844 0.7116 0.026 Uiso 1 1 calc R U . . .
O4A O 0.6794(3) 1.2796(2) 0.65602(10) 0.0238(4) Uani 0.850(4) 1 d . . P A 1
N4A N 0.5169(3) 1.2358(2) 0.62978(12) 0.0238(4) Uani 0.850(4) 1 d . . P A 1
H4A H 0.4781 1.1895 0.6210 0.029 Uiso 0.850(4) 1 calc R U P A 1
C40A C 0.6169(4) 1.2186(3) 0.64467(14) 0.0238(4) Uani 0.850(4) 1 d . . P A 1
C41A C 0.4707(4) 1.3270(3) 0.62753(12) 0.0238(4) Uani 0.850(4) 1 d . . P A 1
H41A H 0.5221 1.3698 0.6407 0.029 Uiso 0.850(4) 1 calc R U P A 1
C42A C 0.3622(4) 1.3268(3) 0.64734(13) 0.0238(4) Uani 0.850(4) 1 d . . P A 1
H42A H 0.3129 1.2809 0.6363 0.036 Uiso 0.850(4) 1 calc R U P A 1
H42B H 0.3283 1.3876 0.6454 0.036 Uiso 0.850(4) 1 calc R U P A 1
H42C H 0.3763 1.3117 0.6729 0.036 Uiso 0.850(4) 1 calc R U P A 1
C401 C 0.4559(3) 1.3617(2) 0.58873(6) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
C402 C 0.4269(3) 1.4532(2) 0.58387(7) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
H402 H 0.4192 1.4921 0.6043 0.042 Uiso 0.850(4) 1 calc R U P A 1
C403 C 0.4090(3) 1.48794(16) 0.54915(8) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
H403 H 0.3892 1.5505 0.5458 0.042 Uiso 0.850(4) 1 calc R U P A 1
C404 C 0.4203(3) 1.4311(2) 0.51928(6) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
H404 H 0.4081 1.4548 0.4955 0.042 Uiso 0.850(4) 1 calc R U P A 1
C405 C 0.4494(3) 1.3396(2) 0.52414(7) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
H405 H 0.4571 1.3007 0.5037 0.042 Uiso 0.850(4) 1 calc R U P A 1
C406 C 0.4672(3) 1.30487(16) 0.55887(8) 0.0353(5) Uani 0.850(4) 1 d G . P A 1
H406 H 0.4871 1.2423 0.5622 0.042 Uiso 0.850(4) 1 calc R U P A 1
N4B N 0.5055(18) 1.2324(14) 0.6112(7) 0.0238(4) Uani 0.150(4) 1 d . . P A 2
H4B H 0.4785 1.1818 0.6014 0.029 Uiso 0.150(4) 1 calc R U P A 2
O4B O 0.6521(16) 1.2972(13) 0.6416(6) 0.0238(4) Uani 0.150(4) 1 d . . P A 2
C40B C 0.596(3) 1.226(2) 0.6358(8) 0.0238(4) Uani 0.150(4) 1 d . . P A 2
C41B C 0.453(2) 1.3253(17) 0.6011(7) 0.0238(4) Uani 0.150(4) 1 d . . P A 2
H41B H 0.5086 1.3748 0.5977 0.029 Uiso 0.150(4) 1 calc R U P A 2
C42B C 0.368(2) 1.3506(17) 0.6292(7) 0.0238(4) Uani 0.150(4) 1 d . . P A 2
H42D H 0.3133 1.3018 0.6304 0.036 Uiso 0.150(4) 1 calc R U P A 2
H42E H 0.3323 1.4084 0.6222 0.036 Uiso 0.150(4) 1 calc R U P A 2
H42F H 0.4050 1.3579 0.6530 0.036 Uiso 0.150(4) 1 calc R U P A 2
C411 C 0.380(2) 1.3085(19) 0.5668(6) 0.065(5) Uani 0.150(4) 1 d G . P A 2
C412 C 0.266(2) 1.3031(18) 0.5660(6) 0.065(5) Uani 0.150(4) 1 d G . P A 2
H412 H 0.2278 1.3100 0.5878 0.078 Uiso 0.150(4) 1 calc R U P A 2
C413 C 0.2094(18) 1.2878(18) 0.5335(7) 0.065(5) Uani 0.150(4) 1 d G . P A 2
H413 H 0.1317 1.2841 0.5329 0.078 Uiso 0.150(4) 1 calc R U P A 2
C414 C 0.266(2) 1.2778(18) 0.5016(6) 0.065(5) Uani 0.150(4) 1 d G . P A 2
H414 H 0.2269 1.2673 0.4794 0.078 Uiso 0.150(4) 1 calc R U P A 2
C415 C 0.380(2) 1.2832(18) 0.5024(6) 0.065(5) Uani 0.150(4) 1 d G . P A 2
H415 H 0.4182 1.2763 0.4807 0.078 Uiso 0.150(4) 1 calc R U P A 2
C416 C 0.4367(18) 1.2985(19) 0.5350(8) 0.065(5) Uani 0.150(4) 1 d G . P A 2
H416 H 0.5143 1.3022 0.5355 0.078 Uiso 0.150(4) 1 calc R U P A 2
F7A F 0.6074(2) 0.71250(19) 0.57464(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
F8A F 0.6751(2) 0.64138(19) 0.62195(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
F9A F 0.4310(2) 0.7035(2) 0.61043(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
F10A F 0.5198(2) 0.6950(2) 0.66218(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
F11A F 0.4519(2) 0.87933(19) 0.60757(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
F12A F 0.4649(2) 0.86380(19) 0.66615(8) 0.0274(4) Uani 0.825(4) 1 d . . P B 3
C31A C 0.6261(4) 0.7204(3) 0.61103(14) 0.0204(6) Uani 0.825(4) 1 d . . P B 3
C33A C 0.5123(4) 0.8415(3) 0.63476(14) 0.0204(6) Uani 0.825(4) 1 d . . P B 3
F7B F 0.6287(11) 0.6734(10) 0.5921(5) 0.037(2) Uani 0.175(4) 1 d . . P B 4
F8B F 0.6718(11) 0.6563(10) 0.6488(5) 0.037(2) Uani 0.175(4) 1 d . . P B 4
F9B F 0.4497(12) 0.7495(11) 0.6033(5) 0.037(2) Uani 0.175(4) 1 d . . P B 4
F10B F 0.4639(13) 0.6805(10) 0.6560(5) 0.037(2) Uani 0.175(4) 1 d . . P B 4
F11B F 0.4364(12) 0.8903(10) 0.6470(5) 0.037(2) Uani 0.175(4) 1 d . . P B 4
F12B F 0.5191(11) 0.8273(9) 0.6892(4) 0.037(2) Uani 0.175(4) 1 d . . P B 4
C31B C 0.6303(19) 0.7157(16) 0.6257(7) 0.0204(6) Uani 0.175(4) 1 d . . P B 4
C33B C 0.5240(18) 0.8360(15) 0.6511(7) 0.0204(6) Uani 0.175(4) 1 d . . P B 4
S5 S 0.43757(9) 0.51454(8) 1.08205(3) 0.0347(2) Uani 1 1 d . . . . .
S6 S 0.15664(8) 0.55608(6) 0.95956(2) 0.02539(19) Uani 1 1 d . . . . .
O5 O 0.3992(2) 0.54942(18) 1.15955(7) 0.0249(5) Uani 1 1 d . . . . .
O6 O 0.1854(2) 0.60549(17) 0.88406(7) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.2848(2) 0.4303(2) 1.16925(8) 0.0201(6) Uani 1 1 d . . . . .
H5A H 0.2475 0.3842 1.1596 0.024 Uiso 1 1 calc R U . . .
N6 N 0.2929(2) 0.48740(19) 0.86781(7) 0.0169(5) Uani 1 1 d . . . . .
H6 H 0.3303 0.4382 0.8744 0.020 Uiso 1 1 calc R U . . .
C43 C 0.3042(3) 0.3618(3) 1.22919(10) 0.0279(8) Uani 1 1 d . . . . .
H43A H 0.2490 0.3148 1.2234 0.042 Uiso 1 1 calc R U . . .
H43B H 0.3045 0.3751 1.2552 0.042 Uiso 1 1 calc R U . . .
H43C H 0.3766 0.3395 1.2226 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2770(3) 0.4490(2) 1.20799(9) 0.0209(7) Uani 1 1 d . . . . .
H44 H 0.3336 0.4962 1.2148 0.025 Uiso 1 1 calc R U . . .
C45 C 0.3476(3) 0.4819(2) 1.14812(9) 0.0191(6) Uani 1 1 d . . . . .
C46 C 0.3560(3) 0.4517(2) 1.11011(10) 0.0217(7) Uani 1 1 d . . . . .
C47 C 0.3110(3) 0.3785(2) 1.09258(9) 0.0195(6) Uani 1 1 d . . . . .
H47 H 0.2644 0.3353 1.1037 0.023 Uiso 1 1 calc R U . . .
C48 C 0.3410(3) 0.3730(3) 1.05571(9) 0.0224(7) Uani 1 1 d . . . . .
C49 C 0.4104(3) 0.4431(3) 1.04619(10) 0.0318(9) Uani 1 1 d . . . . .
C50 C 0.4615(4) 0.4605(4) 1.01039(12) 0.0459(13) Uani 1 1 d . . . . .
H50A H 0.4631 0.4032 0.9965 0.069 Uiso 1 1 calc R U . . .
H50B H 0.5364 0.4831 1.0145 0.069 Uiso 1 1 calc R U . . .
H50C H 0.4183 0.5065 0.9968 0.069 Uiso 1 1 calc R U . . .
C51 C 0.2997(3) 0.3017(2) 1.03091(9) 0.0216(7) Uani 1 1 d . . . . .
C52 C 0.3142(4) 0.2019(3) 1.04005(10) 0.0321(9) Uani 1 1 d . . . . .
C53 C 0.2465(4) 0.1501(3) 1.01068(10) 0.0336(10) Uani 1 1 d . . . . .
C54 C 0.2333(4) 0.2209(3) 0.97979(10) 0.0362(10) Uani 1 1 d . . . . .
C55 C 0.2527(3) 0.3123(2) 0.99764(9) 0.0233(7) Uani 1 1 d . . . . .
C56 C 0.1297(4) 0.4887(3) 1.02877(10) 0.0309(8) Uani 1 1 d . . . . .
H56A H 0.1157 0.4298 1.0406 0.046 Uiso 1 1 calc R U . . .
H56B H 0.0614 0.5239 1.0267 0.046 Uiso 1 1 calc R U . . .
H56C H 0.1841 0.5234 1.0432 0.046 Uiso 1 1 calc R U . . .
C57 C 0.1721(3) 0.4719(3) 0.99191(10) 0.0246(7) Uani 1 1 d . . . . .
C58 C 0.2237(3) 0.3960(2) 0.97786(9) 0.0216(7) Uani 1 1 d . . . . .
C59 C 0.2487(3) 0.4063(2) 0.94065(9) 0.0181(6) Uani 1 1 d . . . . .
H59 H 0.2816 0.3598 0.9266 0.022 Uiso 1 1 calc R U . . .
C60 C 0.2198(3) 0.4906(2) 0.92756(9) 0.0180(6) Uani 1 1 d . . . . .
C61 C 0.2314(3) 0.5321(2) 0.89155(9) 0.0177(6) Uani 1 1 d . . . . .
C62 C 0.2963(3) 0.5223(2) 0.83083(9) 0.0180(6) Uani 1 1 d . . . . .
H62 H 0.2191 0.5308 0.8216 0.022 Uiso 1 1 calc R U . . .
C63 C 0.3494(3) 0.4493(2) 0.80741(9) 0.0238(7) Uani 1 1 d . . . . .
H63A H 0.4245 0.4380 0.8165 0.036 Uiso 1 1 calc R U . . .
H63B H 0.3509 0.4710 0.7823 0.036 Uiso 1 1 calc R U . . .
H63C H 0.3071 0.3923 0.8084 0.036 Uiso 1 1 calc R U . . .
C501 C 0.1666(3) 0.4872(2) 1.21716(9) 0.0205(7) Uani 1 1 d . . . . .
C502 C 0.1585(4) 0.5733(3) 1.23319(9) 0.0271(8) Uani 1 1 d . . . . .
H502 H 0.2226 0.6090 1.2378 0.033 Uiso 1 1 calc R U . . .
C503 C 0.0562(4) 0.6073(3) 1.24256(10) 0.0328(9) Uani 1 1 d . . . . .
H503 H 0.0511 0.6659 1.2537 0.039 Uiso 1 1 calc R U . . .
C504 C -0.0371(4) 0.5564(3) 1.23583(10) 0.0323(9) Uani 1 1 d . . . . .
H504 H -0.1065 0.5798 1.2422 0.039 Uiso 1 1 calc R U . . .
C505 C -0.0292(3) 0.4712(3) 1.21977(11) 0.0314(9) Uani 1 1 d . . . . .
H505 H -0.0936 0.4360 1.2151 0.038 Uiso 1 1 calc R U . . .
C506 C 0.0716(3) 0.4366(3) 1.21046(10) 0.0247(7) Uani 1 1 d . . . . .
H506 H 0.0759 0.3779 1.1994 0.030 Uiso 1 1 calc R U . . .
C601 C 0.3538(3) 0.6146(2) 0.82889(9) 0.0189(6) Uani 1 1 d . . . . .
C602 C 0.3180(3) 0.6767(3) 0.80270(10) 0.0240(7) Uani 1 1 d . . . . .
H602 H 0.2605 0.6603 0.7860 0.029 Uiso 1 1 calc R U . . .
C603 C 0.3665(4) 0.7637(3) 0.80068(11) 0.0291(8) Uani 1 1 d . . . . .
H603 H 0.3420 0.8060 0.7826 0.035 Uiso 1 1 calc R U . . .
C604 C 0.4491(3) 0.7878(3) 0.82474(12) 0.0313(9) Uani 1 1 d . . . . .
H604 H 0.4808 0.8472 0.8236 0.038 Uiso 1 1 calc R U . . .
C605 C 0.4867(3) 0.7255(3) 0.85083(12) 0.0329(9) Uani 1 1 d . . . . .
H605 H 0.5447 0.7421 0.8673 0.040 Uiso 1 1 calc R U . . .
C606 C 0.4393(3) 0.6387(3) 0.85278(11) 0.0278(8) Uani 1 1 d . . . . .
H606 H 0.4654 0.5959 0.8704 0.033 Uiso 1 1 calc R U . . .
F13 F 0.4210(3) 0.1757(2) 1.03903(8) 0.0520(8) Uani 1 1 d . . . . .
F14 F 0.2824(3) 0.18072(17) 1.07366(6) 0.0426(7) Uani 1 1 d . . . . .
F15 F 0.2945(3) 0.07245(17) 0.99993(7) 0.0478(8) Uani 1 1 d . . . . .
F16 F 0.1492(3) 0.12930(19) 1.02346(7) 0.0435(6) Uani 1 1 d . . . . .
F17 F 0.3089(3) 0.20341(18) 0.95455(7) 0.0600(10) Uani 1 1 d . . . . .
F18 F 0.1349(3) 0.21345(19) 0.96309(8) 0.0583(9) Uani 1 1 d . . . . .
S7 S -0.45843(7) 0.36871(6) 0.91346(2) 0.01920(16) Uani 1 1 d . . . . .
S8 S -0.23512(7) 0.62046(6) 0.83499(2) 0.02296(18) Uani 1 1 d . . . . .
O7 O -0.6604(2) 0.29465(17) 0.87280(6) 0.0197(5) Uani 1 1 d . . . . .
N7 N -0.5752(2) 0.16959(19) 0.85049(8) 0.0176(5) Uani 1 1 d . . . . .
H7 H -0.5160 0.1353 0.8525 0.021 Uiso 1 1 calc R U . . .
C64 C -0.7274(3) 0.0610(2) 0.84595(10) 0.0225(7) Uani 1 1 d . . . . .
H64A H -0.6785 0.0084 0.8502 0.034 Uiso 1 1 calc R U . . .
H64B H -0.7902 0.0419 0.8306 0.034 Uiso 1 1 calc R U . . .
H64C H -0.7532 0.0835 0.8692 0.034 Uiso 1 1 calc R U . . .
C65 C -0.6658(3) 0.1368(2) 0.82728(9) 0.0174(6) Uani 1 1 d . . . . .
H65 H -0.7173 0.1890 0.8225 0.021 Uiso 1 1 calc R U . . .
C66 C -0.5765(3) 0.2484(2) 0.86890(8) 0.0167(6) Uani 1 1 d . . . . .
C67 C -0.4684(3) 0.2800(2) 0.88251(9) 0.0172(6) Uani 1 1 d . . . . .
C68 C -0.3680(3) 0.2568(2) 0.87038(9) 0.0172(6) Uani 1 1 d . . . . .
H68 H -0.3564 0.2084 0.8537 0.021 Uiso 1 1 calc R U . . .
C69 C -0.2825(3) 0.3126(2) 0.88534(9) 0.0175(6) Uani 1 1 d . . . . .
C70 C -0.3189(3) 0.3762(2) 0.90975(9) 0.0198(6) Uani 1 1 d . . . . .
C71 C -0.2540(3) 0.4452(3) 0.93145(10) 0.0249(7) Uani 1 1 d . . . . .
H71A H -0.1763 0.4282 0.9317 0.037 Uiso 1 1 calc R U . . .
H71B H -0.2797 0.4464 0.9563 0.037 Uiso 1 1 calc R U . . .
H71C H -0.2634 0.5061 0.9205 0.037 Uiso 1 1 calc R U . . .
C72 C -0.1696(3) 0.3072(2) 0.87319(9) 0.0184(6) Uani 1 1 d . . . . .
C74 C 0.0072(3) 0.2411(3) 0.86295(10) 0.0241(7) Uani 1 1 d . . . . .
C76 C -0.1088(3) 0.3755(2) 0.86006(9) 0.0201(6) Uani 1 1 d . . . . .
C77 C -0.3224(3) 0.4484(3) 0.81863(10) 0.0265(8) Uani 1 1 d . . . . .
H77A H -0.2951 0.3882 0.8112 0.040 Uiso 1 1 calc R U . . .
H77B H -0.3520 0.4813 0.7974 0.040 Uiso 1 1 calc R U . . .
H77C H -0.3803 0.4401 0.8361 0.040 Uiso 1 1 calc R U . . .
C78 C -0.2303(3) 0.5028(3) 0.83582(9) 0.0216(7) Uani 1 1 d . . . . .
C79 C -0.1375(3) 0.4722(2) 0.85420(9) 0.0189(6) Uani 1 1 d . . . . .
C80 C -0.0708(3) 0.5453(2) 0.86772(9) 0.0197(6) Uani 1 1 d . . . . .
H80 H -0.0037 0.5364 0.8810 0.024 Uiso 1 1 calc R U . . .
C81 C -0.1139(3) 0.6302(2) 0.85952(9) 0.0217(7) Uani 1 1 d . . . . .
C701 C -0.6152(3) 0.1091(2) 0.79149(9) 0.0196(6) Uani 1 1 d . . . . .
C702 C -0.5547(3) 0.1747(3) 0.77301(10) 0.0248(7) Uani 1 1 d . . . . .
H702 H -0.5515 0.2360 0.7817 0.030 Uiso 1 1 calc R U . . .
C703 C -0.4993(3) 0.1511(3) 0.74221(10) 0.0313(9) Uani 1 1 d . . . . .
H703 H -0.4582 0.1960 0.7299 0.038 Uiso 1 1 calc R U . . .
C704 C -0.5040(3) 0.0610(3) 0.72940(10) 0.0302(8) Uani 1 1 d . . . . .
H704 H -0.4650 0.0441 0.7086 0.036 Uiso 1 1 calc R U . . .
C705 C -0.5648(3) -0.0028(3) 0.74689(10) 0.0263(8) Uani 1 1 d . . . . .
H705 H -0.5691 -0.0638 0.7379 0.032 Uiso 1 1 calc R U . . .
C706 C -0.6208(3) 0.0207(2) 0.77792(9) 0.0213(7) Uani 1 1 d . . . . .
H706 H -0.6629 -0.0244 0.7898 0.026 Uiso 1 1 calc R U . . .
O8A O -0.1285(3) 0.7916(2) 0.86092(9) 0.0244(4) Uiso 0.902(3) 1 d . . P C 5
N8A N 0.0180(3) 0.7281(3) 0.89088(10) 0.0244(4) Uiso 0.902(3) 1 d . . P C 5
H8A1 H 0.0501 0.6765 0.8977 0.029 Uiso 0.902(3) 1 calc R U P C 5
C82A C -0.0740(4) 0.7246(4) 0.87013(12) 0.0244(4) Uiso 0.902(3) 1 d . . P C 5
C83A C 0.0661(3) 0.8151(3) 0.90240(11) 0.0244(4) Uiso 0.902(3) 1 d . . P C 5
H83A H 0.0051 0.8589 0.9070 0.029 Uiso 0.902(3) 1 calc R U P C 5
C84A C 0.1355(3) 0.8556(3) 0.87325(11) 0.0244(4) Uiso 0.902(3) 1 d . . P C 5
H84A H 0.1973 0.8146 0.8688 0.037 Uiso 0.902(3) 1 calc R U P C 5
H84B H 0.1633 0.9157 0.8811 0.037 Uiso 0.902(3) 1 calc R U P C 5
H84C H 0.0910 0.8627 0.8509 0.037 Uiso 0.902(3) 1 calc R U P C 5
C801 C 0.1291(3) 0.7979(3) 0.93869(8) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
C802 C 0.0703(2) 0.7869(3) 0.96997(10) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
H802 H -0.0073 0.7916 0.9689 0.054 Uiso 0.902(3) 1 calc R U P C 5
C803 C 0.1250(3) 0.7691(3) 1.00277(8) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
H803 H 0.0848 0.7615 1.0242 0.054 Uiso 0.902(3) 1 calc R U P C 5
C804 C 0.2386(3) 0.7622(3) 1.00429(8) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
H804 H 0.2760 0.7500 1.0267 0.054 Uiso 0.902(3) 1 calc R U P C 5
C805 C 0.2974(2) 0.7732(2) 0.97300(10) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
H805 H 0.3750 0.7685 0.9740 0.054 Uiso 0.902(3) 1 calc R U P C 5
C806 C 0.2427(3) 0.7911(2) 0.94020(8) 0.0447(6) Uani 0.902(3) 1 d G . P C 5
H806 H 0.2829 0.7986 0.9188 0.054 Uiso 0.902(3) 1 calc R U P C 5
O8B O -0.154(2) 0.780(2) 0.8498(8) 0.0244(4) Uiso 0.098(3) 1 d . . P C 6
N8B N 0.006(3) 0.728(3) 0.8786(10) 0.0244(4) Uiso 0.098(3) 1 d . . P C 6
H8B1 H 0.0426 0.6852 0.8905 0.029 Uiso 0.098(3) 1 calc R U P C 6
C82B C -0.092(4) 0.714(3) 0.8627(11) 0.0244(4) Uiso 0.098(3) 1 d . . P C 6
C83B C 0.047(3) 0.822(3) 0.8745(10) 0.0244(4) Uiso 0.098(3) 1 d . . P C 6
H83B H -0.0067 0.8606 0.8603 0.029 Uiso 0.098(3) 1 calc R U P C 6
C84B C 0.154(3) 0.825(3) 0.8588(11) 0.0244(4) Uiso 0.098(3) 1 d . . P C 6
H84D H 0.1484 0.8543 0.8349 0.037 Uiso 0.098(3) 1 calc R U P C 6
H84E H 0.1820 0.7622 0.8561 0.037 Uiso 0.098(3) 1 calc R U P C 6
H84F H 0.2046 0.8600 0.8746 0.037 Uiso 0.098(3) 1 calc R U P C 6
C811 C 0.051(3) 0.850(2) 0.9138(7) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
C812 C 0.035(3) 0.7994(15) 0.9452(9) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
H812 H 0.0143 0.7367 0.9437 0.054 Uiso 0.098(3) 1 calc R U P C 6
C813 C 0.050(3) 0.841(2) 0.9789(7) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
H813 H 0.0385 0.8068 1.0003 0.054 Uiso 0.098(3) 1 calc R U P C 6
C814 C 0.080(3) 0.933(2) 0.9812(7) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
H814 H 0.0900 0.9613 1.0042 0.054 Uiso 0.098(3) 1 calc R U P C 6
C815 C 0.096(3) 0.9830(15) 0.9498(8) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
H815 H 0.1172 1.0457 0.9513 0.054 Uiso 0.098(3) 1 calc R U P C 6
C816 C 0.082(3) 0.941(2) 0.9161(7) 0.0447(6) Uani 0.098(3) 1 d G . P C 6
H816 H 0.0929 0.9756 0.8947 0.054 Uiso 0.098(3) 1 calc R U P C 6
F19A F -0.1168(3) 0.1686(2) 0.90237(9) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
F20A F -0.1523(2) 0.1620(2) 0.84463(9) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
F21A F 0.0674(2) 0.2474(2) 0.89455(8) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
F22A F 0.0574(2) 0.1811(2) 0.84175(8) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
F23A F 0.0866(2) 0.39089(19) 0.85574(8) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
F24A F -0.0010(2) 0.33137(19) 0.80967(8) 0.0278(4) Uani 0.790(4) 1 d . . P D 7
C73A C -0.1104(6) 0.2167(5) 0.87092(13) 0.0199(8) Uani 0.790(4) 1 d . . P D 7
C75A C -0.0003(4) 0.3382(3) 0.84616(14) 0.0199(8) Uani 0.790(4) 1 d . . P D 7
F19B F -0.0908(10) 0.1936(9) 0.9142(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
F20B F -0.1621(9) 0.1449(9) 0.8625(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
F21B F 0.0831(9) 0.2007(9) 0.8813(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
F22B F -0.0029(9) 0.2068(8) 0.8283(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
F23B F 0.0693(9) 0.3725(8) 0.8902(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
F24B F 0.0561(9) 0.3766(8) 0.8314(4) 0.0367(16) Uani 0.210(4) 1 d . . P D 8
C73B C -0.109(3) 0.218(2) 0.8802(6) 0.0199(8) Uani 0.210(4) 1 d . . P D 8
C75B C 0.0072(17) 0.3444(14) 0.8605(5) 0.0199(8) Uani 0.210(4) 1 d . . P D 8


_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
S1 C7 1.713(4) . ?
S1 C4 1.728(4) . ?
S2 C15 1.723(4) . ?
S2 C18 1.726(3) . ?
O1 C3 1.230(4) . ?
O2 C19 1.230(4) . ?
N1 C3 1.343(5) . ?
N1 C2 1.456(4) . ?
N1 H1 0.8800 . ?
N2 C19 1.334(4) . ?
N2 C20 1.468(4) . ?
N2 H2 0.8800 . ?
C1 C2 1.522(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.518(5) . ?
C2 H2A 1.0000 . ?
C3 C4 1.478(5) . ?
C4 C5 1.363(5) . ?
C5 C6 1.428(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 C9 1.460(5) . ?
C7 C8 1.510(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.342(5) . ?
C9 C10 1.508(5) . ?
C10 F1 1.345(5) . ?
C10 F2 1.359(5) . ?
C10 C11 1.542(5) . ?
C11 F3 1.338(5) . ?
C11 F4 1.339(4) . ?
C11 C12 1.538(6) . ?
C12 F5 1.355(4) . ?
C12 F6 1.359(5) . ?
C12 C13 1.497(5) . ?
C13 C16 1.473(5) . ?
C14 C15 1.491(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.371(5) . ?
C16 C17 1.425(4) . ?
C17 C18 1.358(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.476(5) . ?
C20 C201 1.516(5) . ?
C20 C21 1.521(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.386(5) . ?
C101 C106 1.387(5) . ?
C102 C103 1.393(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.381(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.375(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C202 1.392(5) . ?
C201 C206 1.392(5) . ?
C202 C203 1.388(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.376(6) . ?
C203 H203 0.9500 . ?
C204 C205 1.378(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.394(5) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.714(3) . ?
S3 C25 1.726(3) . ?
S4 C36 1.706(4) . ?
S4 C39 1.724(4) . ?
O3 C24 1.235(4) . ?
N3 C24 1.337(4) . ?
N3 C23 1.467(4) . ?
N3 H3 0.8800 . ?
C22 C23 1.519(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.526(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.477(5) . ?
C25 C26 1.361(5) . ?
C26 C27 1.413(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(5) . ?
C27 C30 1.467(5) . ?
C28 C29 1.493(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.342(5) . ?
C30 C31A 1.510(6) . ?
C30 C31B 1.52(2) . ?
C32 F9B 1.285(17) . ?
C32 F10A 1.318(5) . ?
C32 F9A 1.347(5) . ?
C32 F10B 1.413(15) . ?
C32 C31B 1.45(2) . ?
C32 C33A 1.533(5) . ?
C32 C31A 1.567(6) . ?
C32 C33B 1.63(2) . ?
C34 C37 1.468(5) . ?
C34 C33A 1.506(5) . ?
C34 C33B 1.54(2) . ?
C35 C36 1.501(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.385(5) . ?
C37 C38 1.426(5) . ?
C38 C39 1.367(5) . ?
C38 H38 0.9500 . ?
C39 C40A 1.441(6) . ?
C39 C40B 1.68(3) . ?
C301 C306 1.387(5) . ?
C301 C302 1.397(5) . ?
C302 C303 1.386(5) . ?
C302 H302 0.9500 . ?
C303 C304 1.388(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.379(6) . ?
C304 H304 0.9500 . ?
C305 C306 1.392(5) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O4A C40A 1.236(6) . ?
N4A C40A 1.347(7) . ?
N4A C41A 1.445(5) . ?
N4A H4A 0.8800 . ?
C41A C401 1.526(5) . ?
C41A C42A 1.535(6) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
N4B C40B 1.41(4) . ?
N4B C41B 1.54(3) . ?
N4B H4B 0.8800 . ?
O4B C40B 1.25(3) . ?
C41B C42B 1.54(3) . ?
C41B C411 1.55(3) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9500 . ?
C413 C414 1.3900 . ?
C413 H413 0.9500 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
F7A C31A 1.362(6) . ?
F8A C31A 1.352(5) . ?
F11A C33A 1.345(6) . ?
F12A C33A 1.352(6) . ?
F7B C31B 1.38(3) . ?
F8B C31B 1.31(3) . ?
F11B C33B 1.34(3) . ?
F12B C33B 1.42(3) . ?
S5 C49 1.710(4) . ?
S5 C46 1.724(3) . ?
S6 C57 1.719(4) . ?
S6 C60 1.721(3) . ?
O5 C45 1.236(4) . ?
O6 C61 1.235(4) . ?
N5 C45 1.342(4) . ?
N5 C44 1.464(4) . ?
N5 H5A 0.8800 . ?
N6 C61 1.342(4) . ?
N6 C62 1.460(4) . ?
N6 H6 0.8800 . ?
C43 C44 1.524(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C501 1.508(5) . ?
C44 H44 1.0000 . ?
C45 C46 1.479(5) . ?
C46 C47 1.356(5) . ?
C47 C48 1.425(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(6) . ?
C48 C51 1.464(5) . ?
C49 C50 1.503(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C55 1.349(5) . ?
C51 C52 1.501(5) . ?
C52 F14 1.349(4) . ?
C52 F13 1.361(5) . ?
C52 C53 1.541(6) . ?
C53 F16 1.328(6) . ?
C53 F15 1.340(5) . ?
C53 C54 1.543(5) . ?
C54 F18 1.338(6) . ?
C54 F17 1.358(5) . ?
C54 C55 1.501(5) . ?
C55 C58 1.459(5) . ?
C56 C57 1.493(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.382(5) . ?
C58 C59 1.426(4) . ?
C59 C60 1.362(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.473(4) . ?
C62 C601 1.519(5) . ?
C62 C63 1.528(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C501 C506 1.390(5) . ?
C501 C502 1.392(5) . ?
C502 C503 1.399(6) . ?
C502 H502 0.9500 . ?
C503 C504 1.376(7) . ?
C503 H503 0.9500 . ?
C504 C505 1.381(6) . ?
C504 H504 0.9500 . ?
C505 C506 1.384(5) . ?
C505 H505 0.9500 . ?
C506 H506 0.9500 . ?
C601 C602 1.385(5) . ?
C601 C606 1.391(5) . ?
C602 C603 1.402(5) . ?
C602 H602 0.9500 . ?
C603 C604 1.369(6) . ?
C603 H603 0.9500 . ?
C604 C605 1.392(6) . ?
C604 H604 0.9500 . ?
C605 C606 1.394(6) . ?
C605 H605 0.9500 . ?
C606 H606 0.9500 . ?
S7 C70 1.717(4) . ?
S7 C67 1.727(3) . ?
S8 C78 1.714(4) . ?
S8 C81 1.717(4) . ?
O7 C66 1.238(4) . ?
N7 C66 1.335(4) . ?
N7 C65 1.459(4) . ?
N7 H7 0.8800 . ?
C64 C65 1.514(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C701 1.532(5) . ?
C65 H65 1.0000 . ?
C66 C67 1.471(5) . ?
C67 C68 1.362(5) . ?
C68 C69 1.422(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(5) . ?
C69 C72 1.465(5) . ?
C70 C71 1.497(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C76 1.342(5) . ?
C72 C73A 1.508(8) . ?
C72 C73B 1.52(3) . ?
C74 F21B 1.274(12) . ?
C74 F22A 1.335(5) . ?
C74 F21A 1.363(5) . ?
C74 F22B 1.376(13) . ?
C74 C75B 1.51(2) . ?
C74 C73A 1.518(8) . ?
C74 C75A 1.546(6) . ?
C74 C73B 1.61(3) . ?
C76 C79 1.467(5) . ?
C76 C75B 1.49(2) . ?
C76 C75A 1.536(6) . ?
C77 C78 1.500(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.377(5) . ?
C79 C80 1.421(5) . ?
C80 C81 1.374(5) . ?
C80 H80 0.9500 . ?
C81 C82B 1.26(5) . ?
C81 C82A 1.507(6) . ?
C701 C706 1.383(5) . ?
C701 C702 1.399(5) . ?
C702 C703 1.386(5) . ?
C702 H702 0.9500 . ?
C703 C704 1.396(6) . ?
C703 H703 0.9500 . ?
C704 C705 1.365(6) . ?
C704 H704 0.9500 . ?
C705 C706 1.396(5) . ?
C705 H705 0.9500 . ?
C706 H706 0.9500 . ?
O8A C82A 1.224(6) . ?
N8A C82A 1.341(6) . ?
N8A C83A 1.454(6) . ?
N8A H8A1 0.8800 . ?
C83A C84A 1.512(6) . ?
C83A C801 1.545(5) . ?
C83A H83A 1.0000 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C801 C802 1.3900 . ?
C801 C806 1.3900 . ?
C802 C803 1.3900 . ?
C802 H802 0.9500 . ?
C803 C804 1.3900 . ?
C803 H803 0.9500 . ?
C804 C805 1.3900 . ?
C804 H804 0.9500 . ?
C805 C806 1.3900 . ?
C805 H805 0.9500 . ?
C806 H806 0.9500 . ?
O8B C82B 1.30(6) . ?
N8B C82B 1.33(5) . ?
N8B C83B 1.46(5) . ?
N8B H8B1 0.8800 . ?
C83B C84B 1.45(5) . ?
C83B C811 1.51(4) . ?
C83B H83B 1.0000 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C811 C812 1.3900 . ?
C811 C816 1.3900 . ?
C812 C813 1.3900 . ?
C812 H812 0.9500 . ?
C813 C814 1.3900 . ?
C813 H813 0.9500 . ?
C814 C815 1.3900 . ?
C814 H814 0.9500 . ?
C815 C816 1.3900 . ?
C815 H815 0.9500 . ?
C816 H816 0.9500 . ?
F19A C73A 1.361(7) . ?
F20A C73A 1.345(6) . ?
F23A C75A 1.349(6) . ?
F24A C75A 1.352(6) . ?
F19B C73B 1.32(3) . ?
F20B C73B 1.40(3) . ?
F23B C75B 1.38(2) . ?
F24B C75B 1.33(2) . ?

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
C7 S1 C4 92.48(18) . . ?
C15 S2 C18 92.04(19) . . ?
C3 N1 C2 120.3(3) . . ?
C3 N1 H1 119.8 . . ?
C2 N1 H1 119.8 . . ?
C19 N2 C20 121.4(3) . . ?
C19 N2 H2 119.3 . . ?
C20 N2 H2 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C101 112.2(3) . . ?
N1 C2 C1 108.3(3) . . ?
C101 C2 C1 111.9(3) . . ?
N1 C2 H2A 108.1 . . ?
C101 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
O1 C3 N1 122.9(3) . . ?
O1 C3 C4 120.1(3) . . ?
N1 C3 C4 117.0(3) . . ?
C5 C4 C3 130.7(3) . . ?
C5 C4 S1 111.3(3) . . ?
C3 C4 S1 117.9(3) . . ?
C4 C5 C6 112.7(3) . . ?
C4 C5 H5 123.6 . . ?
C6 C5 H5 123.6 . . ?
C7 C6 C5 112.5(3) . . ?
C7 C6 C9 126.0(3) . . ?
C5 C6 C9 121.4(3) . . ?
C6 C7 C8 130.4(4) . . ?
C6 C7 S1 110.9(3) . . ?
C8 C7 S1 118.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 131.0(3) . . ?
C13 C9 C10 110.4(3) . . ?
C6 C9 C10 118.6(3) . . ?
F1 C10 F2 106.8(3) . . ?
F1 C10 C9 113.5(3) . . ?
F2 C10 C9 111.3(3) . . ?
F1 C10 C11 111.1(3) . . ?
F2 C10 C11 109.4(3) . . ?
C9 C10 C11 104.8(3) . . ?
F3 C11 F4 108.5(3) . . ?
F3 C11 C12 110.1(3) . . ?
F4 C11 C12 113.0(3) . . ?
F3 C11 C10 109.9(3) . . ?
F4 C11 C10 111.8(3) . . ?
C12 C11 C10 103.4(3) . . ?
F5 C12 F6 105.4(3) . . ?
F5 C12 C13 113.4(3) . . ?
F6 C12 C13 112.1(3) . . ?
F5 C12 C11 111.0(3) . . ?
F6 C12 C11 109.9(3) . . ?
C13 C12 C11 105.2(3) . . ?
C9 C13 C16 128.8(3) . . ?
C9 C13 C12 111.5(3) . . ?
C16 C13 C12 119.5(3) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 128.7(4) . . ?
C16 C15 S2 110.9(3) . . ?
C14 C15 S2 120.5(3) . . ?
C15 C16 C17 113.0(3) . . ?
C15 C16 C13 124.0(3) . . ?
C17 C16 C13 123.0(3) . . ?
C18 C17 C16 112.6(3) . . ?
C18 C17 H17 123.7 . . ?
C16 C17 H17 123.7 . . ?
C17 C18 C19 130.9(3) . . ?
C17 C18 S2 111.5(3) . . ?
C19 C18 S2 117.6(3) . . ?
O2 C19 N2 123.2(3) . . ?
O2 C19 C18 120.8(3) . . ?
N2 C19 C18 116.0(3) . . ?
N2 C20 C201 111.1(3) . . ?
N2 C20 C21 109.6(3) . . ?
C201 C20 C21 112.2(3) . . ?
N2 C20 H20 107.9 . . ?
C201 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.7(3) . . ?
C102 C101 C2 118.6(3) . . ?
C106 C101 C2 122.7(3) . . ?
C101 C102 C103 121.0(4) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 119.8(4) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C105 C104 C103 119.4(4) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 121.0(4) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C101 C106 C105 120.1(4) . . ?
C101 C106 H106 119.9 . . ?
C105 C106 H106 119.9 . . ?
C202 C201 C206 118.9(3) . . ?
C202 C201 C20 120.3(3) . . ?
C206 C201 C20 120.8(3) . . ?
C203 C202 C201 120.3(4) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C204 C203 C202 120.3(4) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
C203 C204 C205 120.1(4) . . ?
C203 C204 H204 119.9 . . ?
C205 C204 H204 119.9 . . ?
C204 C205 C206 120.0(4) . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 C205 120.3(3) . . ?
C201 C206 H206 119.8 . . ?
C205 C206 H206 119.8 . . ?
C28 S3 C25 92.26(16) . . ?
C36 S4 C39 92.29(18) . . ?
C24 N3 C23 123.3(3) . . ?
C24 N3 H3 118.3 . . ?
C23 N3 H3 118.3 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.2(3) . . ?
N3 C23 C301 106.0(3) . . ?
C22 C23 C301 115.5(3) . . ?
N3 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C301 C23 H23 108.3 . . ?
O3 C24 N3 124.2(3) . . ?
O3 C24 C25 121.5(3) . . ?
N3 C24 C25 114.2(3) . . ?
C26 C25 C24 129.8(3) . . ?
C26 C25 S3 111.0(2) . . ?
C24 C25 S3 118.7(2) . . ?
C25 C26 C27 112.9(3) . . ?
C25 C26 H26 123.5 . . ?
C27 C26 H26 123.5 . . ?
C28 C27 C26 113.0(3) . . ?
C28 C27 C30 122.9(3) . . ?
C26 C27 C30 124.0(3) . . ?
C27 C28 C29 128.8(3) . . ?
C27 C28 S3 110.8(2) . . ?
C29 C28 S3 120.3(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 127.1(3) . . ?
C34 C30 C31A 112.3(3) . . ?
C27 C30 C31A 120.3(3) . . ?
C34 C30 C31B 106.5(10) . . ?
C27 C30 C31B 124.6(9) . . ?
F10A C32 F9A 109.2(3) . . ?
F9B C32 F10B 108.7(10) . . ?
F9B C32 C31B 121.2(12) . . ?
F10B C32 C31B 114.5(12) . . ?
F10A C32 C33A 111.7(4) . . ?
F9A C32 C33A 113.0(3) . . ?
F10A C32 C31A 109.2(3) . . ?
F9A C32 C31A 110.4(3) . . ?
C33A C32 C31A 103.1(3) . . ?
F9B C32 C33B 105.4(11) . . ?
F10B C32 C33B 103.1(11) . . ?
C31B C32 C33B 101.6(13) . . ?
C30 C34 C37 128.6(3) . . ?
C30 C34 C33A 109.8(3) . . ?
C37 C34 C33A 121.3(3) . . ?
C30 C34 C33B 113.7(9) . . ?
C37 C34 C33B 115.5(9) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 129.9(3) . . ?
C37 C36 S4 111.1(3) . . ?
C35 C36 S4 119.1(3) . . ?
C36 C37 C38 112.9(3) . . ?
C36 C37 C34 124.9(3) . . ?
C38 C37 C34 122.2(3) . . ?
C39 C38 C37 111.8(3) . . ?
C39 C38 H38 124.1 . . ?
C37 C38 H38 124.1 . . ?
C38 C39 C40A 133.6(4) . . ?
C38 C39 C40B 121.7(11) . . ?
C38 C39 S4 111.9(3) . . ?
C40A C39 S4 114.5(3) . . ?
C40B C39 S4 126.2(11) . . ?
C306 C301 C302 118.7(3) . . ?
C306 C301 C23 122.5(3) . . ?
C302 C301 C23 118.6(3) . . ?
C303 C302 C301 120.7(4) . . ?
C303 C302 H302 119.6 . . ?
C301 C302 H302 119.6 . . ?
C302 C303 C304 120.0(4) . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 119.5(4) . . ?
C305 C304 H304 120.2 . . ?
C303 C304 H304 120.2 . . ?
C304 C305 C306 120.6(4) . . ?
C304 C305 H305 119.7 . . ?
C306 C305 H305 119.7 . . ?
C301 C306 C305 120.4(4) . . ?
C301 C306 H306 119.8 . . ?
C305 C306 H306 119.8 . . ?
C40A N4A C41A 122.8(4) . . ?
C40A N4A H4A 118.6 . . ?
C41A N4A H4A 118.6 . . ?
O4A C40A N4A 123.2(4) . . ?
O4A C40A C39 121.0(4) . . ?
N4A C40A C39 115.8(4) . . ?
N4A C41A C401 113.1(3) . . ?
N4A C41A C42A 108.2(3) . . ?
C401 C41A C42A 111.8(4) . . ?
N4A C41A H41A 107.9 . . ?
C401 C41A H41A 107.9 . . ?
C42A C41A H41A 107.9 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41A 117.5(3) . . ?
C406 C401 C41A 122.5(3) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C404 C403 C402 120.0 . . ?
C404 C403 H403 120.0 . . ?
C402 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?
C40B N4B C41B 121(2) . . ?
C40B N4B H4B 119.3 . . ?
C41B N4B H4B 119.3 . . ?
O4B C40B N4B 118(2) . . ?
O4B C40B C39 120(2) . . ?
N4B C40B C39 120(2) . . ?
C42B C41B N4B 109(2) . . ?
C42B C41B C411 102(2) . . ?
N4B C41B C411 107(2) . . ?
C42B C41B H41B 112.7 . . ?
N4B C41B H41B 112.7 . . ?
C411 C41B H41B 112.7 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 C41B 125(2) . . ?
C416 C411 C41B 115(2) . . ?
C413 C412 C411 120.0 . . ?
C413 C412 H412 120.0 . . ?
C411 C412 H412 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
F8A C31A F7A 106.4(4) . . ?
F8A C31A C30 113.6(4) . . ?
F7A C31A C30 111.8(4) . . ?
F8A C31A C32 111.9(4) . . ?
F7A C31A C32 110.4(3) . . ?
C30 C31A C32 103.0(3) . . ?
F11A C33A F12A 107.7(3) . . ?
F11A C33A C34 112.6(4) . . ?
F12A C33A C34 111.4(4) . . ?
F11A C33A C32 110.3(4) . . ?
F12A C33A C32 109.9(4) . . ?
C34 C33A C32 105.0(3) . . ?
F8B C31B F7B 106.6(19) . . ?
F8B C31B C32 114.6(18) . . ?
F7B C31B C32 102.8(16) . . ?
F8B C31B C30 117.7(18) . . ?
F7B C31B C30 105.3(17) . . ?
C32 C31B C30 108.4(15) . . ?
F11B C33B F12B 96.1(17) . . ?
F11B C33B C34 116.0(17) . . ?
F12B C33B C34 118.8(16) . . ?
F11B C33B C32 115.7(17) . . ?
F12B C33B C32 112.3(15) . . ?
C34 C33B C32 99.0(13) . . ?
C49 S5 C46 92.38(19) . . ?
C57 S6 C60 92.36(17) . . ?
C45 N5 C44 121.4(3) . . ?
C45 N5 H5A 119.3 . . ?
C44 N5 H5A 119.3 . . ?
C61 N6 C62 118.5(3) . . ?
C61 N6 H6 120.8 . . ?
C62 N6 H6 120.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C501 112.0(3) . . ?
N5 C44 C43 109.1(3) . . ?
C501 C44 C43 111.9(3) . . ?
N5 C44 H44 107.9 . . ?
C501 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
O5 C45 N5 122.8(3) . . ?
O5 C45 C46 120.7(3) . . ?
N5 C45 C46 116.4(3) . . ?
C47 C46 C45 130.4(3) . . ?
C47 C46 S5 111.3(3) . . ?
C45 C46 S5 118.2(3) . . ?
C46 C47 C48 112.8(3) . . ?
C46 C47 H47 123.6 . . ?
C48 C47 H47 123.6 . . ?
C49 C48 C47 112.5(3) . . ?
C49 C48 C51 124.6(3) . . ?
C47 C48 C51 123.0(3) . . ?
C48 C49 C50 128.7(4) . . ?
C48 C49 S5 111.0(3) . . ?
C50 C49 S5 120.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 C51 C48 128.1(3) . . ?
C55 C51 C52 111.1(3) . . ?
C48 C51 C52 120.7(3) . . ?
F14 C52 F13 105.4(3) . . ?
F14 C52 C51 113.2(3) . . ?
F13 C52 C51 111.8(4) . . ?
F14 C52 C53 111.9(4) . . ?
F13 C52 C53 109.6(3) . . ?
C51 C52 C53 105.0(3) . . ?
F16 C53 F15 108.5(3) . . ?
F16 C53 C52 109.1(3) . . ?
F15 C53 C52 113.1(4) . . ?
F16 C53 C54 110.0(4) . . ?
F15 C53 C54 112.4(3) . . ?
C52 C53 C54 103.6(3) . . ?
F18 C54 F17 106.8(4) . . ?
F18 C54 C55 113.7(4) . . ?
F17 C54 C55 111.5(4) . . ?
F18 C54 C53 111.0(4) . . ?
F17 C54 C53 109.0(4) . . ?
C55 C54 C53 104.8(3) . . ?
C51 C55 C58 129.9(3) . . ?
C51 C55 C54 110.9(3) . . ?
C58 C55 C54 119.2(3) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C56 130.5(3) . . ?
C58 C57 S6 110.5(3) . . ?
C56 C57 S6 118.9(3) . . ?
C57 C58 C59 113.1(3) . . ?
C57 C58 C55 125.9(3) . . ?
C59 C58 C55 121.0(3) . . ?
C60 C59 C58 112.1(3) . . ?
C60 C59 H59 123.9 . . ?
C58 C59 H59 123.9 . . ?
C59 C60 C61 131.2(3) . . ?
C59 C60 S6 111.8(2) . . ?
C61 C60 S6 116.9(2) . . ?
O6 C61 N6 122.3(3) . . ?
O6 C61 C60 120.1(3) . . ?
N6 C61 C60 117.7(3) . . ?
N6 C62 C601 112.3(3) . . ?
N6 C62 C63 108.3(3) . . ?
C601 C62 C63 112.5(3) . . ?
N6 C62 H62 107.9 . . ?
C601 C62 H62 107.9 . . ?
C63 C62 H62 107.9 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C506 C501 C502 118.9(3) . . ?
C506 C501 C44 120.8(3) . . ?
C502 C501 C44 120.2(3) . . ?
C501 C502 C503 120.0(4) . . ?
C501 C502 H502 120.0 . . ?
C503 C502 H502 120.0 . . ?
C504 C503 C502 120.4(4) . . ?
C504 C503 H503 119.8 . . ?
C502 C503 H503 119.8 . . ?
C503 C504 C505 119.6(4) . . ?
C503 C504 H504 120.2 . . ?
C505 C504 H504 120.2 . . ?
C504 C505 C506 120.6(4) . . ?
C504 C505 H505 119.7 . . ?
C506 C505 H505 119.7 . . ?
C505 C506 C501 120.5(4) . . ?
C505 C506 H506 119.8 . . ?
C501 C506 H506 119.8 . . ?
C602 C601 C606 119.5(3) . . ?
C602 C601 C62 118.4(3) . . ?
C606 C601 C62 122.1(3) . . ?
C601 C602 C603 120.2(4) . . ?
C601 C602 H602 119.9 . . ?
C603 C602 H602 119.9 . . ?
C604 C603 C602 120.0(4) . . ?
C604 C603 H603 120.0 . . ?
C602 C603 H603 120.0 . . ?
C603 C604 C605 120.2(4) . . ?
C603 C604 H604 119.9 . . ?
C605 C604 H604 119.9 . . ?
C604 C605 C606 119.9(4) . . ?
C604 C605 H605 120.0 . . ?
C606 C605 H605 120.0 . . ?
C601 C606 C605 120.1(4) . . ?
C601 C606 H606 120.0 . . ?
C605 C606 H606 120.0 . . ?
C70 S7 C67 92.51(16) . . ?
C78 S8 C81 92.56(17) . . ?
C66 N7 C65 124.1(3) . . ?
C66 N7 H7 118.0 . . ?
C65 N7 H7 118.0 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C64 110.5(3) . . ?
N7 C65 C701 105.9(3) . . ?
C64 C65 C701 114.9(3) . . ?
N7 C65 H65 108.4 . . ?
C64 C65 H65 108.4 . . ?
C701 C65 H65 108.4 . . ?
O7 C66 N7 123.4(3) . . ?
O7 C66 C67 121.8(3) . . ?
N7 C66 C67 114.7(3) . . ?
C68 C67 C66 128.1(3) . . ?
C68 C67 S7 111.0(3) . . ?
C66 C67 S7 120.3(2) . . ?
C67 C68 C69 112.9(3) . . ?
C67 C68 H68 123.6 . . ?
C69 C68 H68 123.6 . . ?
C70 C69 C68 112.9(3) . . ?
C70 C69 C72 124.3(3) . . ?
C68 C69 C72 122.5(3) . . ?
C69 C70 C71 128.7(3) . . ?
C69 C70 S7 110.6(3) . . ?
C71 C70 S7 120.7(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C76 C72 C69 127.5(3) . . ?
C76 C72 C73A 110.8(4) . . ?
C69 C72 C73A 121.4(4) . . ?
C76 C72 C73B 115.1(12) . . ?
C69 C72 C73B 116.9(12) . . ?
F22A C74 F21A 107.6(3) . . ?
F21B C74 F22B 111.7(8) . . ?
F21B C74 C75B 119.4(10) . . ?
F22B C74 C75B 107.9(9) . . ?
F22A C74 C73A 114.6(4) . . ?
F21A C74 C73A 109.7(3) . . ?
F22A C74 C75A 112.6(3) . . ?
F21A C74 C75A 107.7(3) . . ?
C73A C74 C75A 104.4(4) . . ?
F21B C74 C73B 109.2(12) . . ?
F22B C74 C73B 103.8(10) . . ?
C75B C74 C73B 103.6(15) . . ?
C72 C76 C79 129.2(3) . . ?
C72 C76 C75B 108.0(9) . . ?
C79 C76 C75B 121.2(9) . . ?
C72 C76 C75A 110.7(3) . . ?
C79 C76 C75A 119.7(3) . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 129.2(3) . . ?
C79 C78 S8 111.1(3) . . ?
C77 C78 S8 119.7(3) . . ?
C78 C79 C80 112.6(3) . . ?
C78 C79 C76 125.0(3) . . ?
C80 C79 C76 122.4(3) . . ?
C81 C80 C79 112.6(3) . . ?
C81 C80 H80 123.7 . . ?
C79 C80 H80 123.7 . . ?
C82B C81 C80 141(2) . . ?
C80 C81 C82A 130.2(4) . . ?
C82B C81 S8 108(2) . . ?
C80 C81 S8 111.1(3) . . ?
C82A C81 S8 118.7(3) . . ?
C706 C701 C702 118.6(3) . . ?
C706 C701 C65 122.8(3) . . ?
C702 C701 C65 118.4(3) . . ?
C703 C702 C701 120.7(4) . . ?
C703 C702 H702 119.6 . . ?
C701 C702 H702 119.6 . . ?
C702 C703 C704 119.7(4) . . ?
C702 C703 H703 120.1 . . ?
C704 C703 H703 120.1 . . ?
C705 C704 C703 119.8(3) . . ?
C705 C704 H704 120.1 . . ?
C703 C704 H704 120.1 . . ?
C704 C705 C706 120.7(4) . . ?
C704 C705 H705 119.7 . . ?
C706 C705 H705 119.7 . . ?
C701 C706 C705 120.4(3) . . ?
C701 C706 H706 119.8 . . ?
C705 C706 H706 119.8 . . ?
C82A N8A C83A 121.6(4) . . ?
C82A N8A H8A1 119.2 . . ?
C83A N8A H8A1 119.2 . . ?
O8A C82A N8A 124.5(4) . . ?
O8A C82A C81 119.1(4) . . ?
N8A C82A C81 116.3(4) . . ?
N8A C83A C84A 111.2(4) . . ?
N8A C83A C801 107.4(3) . . ?
C84A C83A C801 114.0(3) . . ?
N8A C83A H83A 108.0 . . ?
C84A C83A H83A 108.0 . . ?
C801 C83A H83A 108.0 . . ?
C83A C84A H84A 109.5 . . ?
C83A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C83A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C802 C801 C806 120.0 . . ?
C802 C801 C83A 119.0(3) . . ?
C806 C801 C83A 121.0(3) . . ?
C801 C802 C803 120.0 . . ?
C801 C802 H802 120.0 . . ?
C803 C802 H802 120.0 . . ?
C804 C803 C802 120.0 . . ?
C804 C803 H803 120.0 . . ?
C802 C803 H803 120.0 . . ?
C805 C804 C803 120.0 . . ?
C805 C804 H804 120.0 . . ?
C803 C804 H804 120.0 . . ?
C804 C805 C806 120.0 . . ?
C804 C805 H805 120.0 . . ?
C806 C805 H805 120.0 . . ?
C805 C806 C801 120.0 . . ?
C805 C806 H806 120.0 . . ?
C801 C806 H806 120.0 . . ?
C82B N8B C83B 114(4) . . ?
C82B N8B H8B1 123.1 . . ?
C83B N8B H8B1 123.1 . . ?
C81 C82B O8B 124(3) . . ?
C81 C82B N8B 112(4) . . ?
O8B C82B N8B 123(4) . . ?
C84B C83B N8B 113(3) . . ?
C84B C83B C811 112(3) . . ?
N8B C83B C811 99(3) . . ?
C84B C83B H83B 111.0 . . ?
N8B C83B H83B 111.0 . . ?
C811 C83B H83B 111.0 . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C812 C811 C816 120.0 . . ?
C812 C811 C83B 131(2) . . ?
C816 C811 C83B 108(2) . . ?
C813 C812 C811 120.0 . . ?
C813 C812 H812 120.0 . . ?
C811 C812 H812 120.0 . . ?
C812 C813 C814 120.0 . . ?
C812 C813 H813 120.0 . . ?
C814 C813 H813 120.0 . . ?
C815 C814 C813 120.0 . . ?
C815 C814 H814 120.0 . . ?
C813 C814 H814 120.0 . . ?
C814 C815 C816 120.0 . . ?
C814 C815 H815 120.0 . . ?
C816 C815 H815 120.0 . . ?
C815 C816 C811 120.0 . . ?
C815 C816 H816 120.0 . . ?
C811 C816 H816 120.0 . . ?
F20A C73A F19A 106.3(5) . . ?
F20A C73A C72 112.7(5) . . ?
F19A C73A C72 111.2(4) . . ?
F20A C73A C74 109.8(4) . . ?
F19A C73A C74 111.5(5) . . ?
C72 C73A C74 105.4(5) . . ?
F23A C75A F24A 106.5(4) . . ?
F23A C75A C76 113.0(4) . . ?
F24A C75A C76 112.4(4) . . ?
F23A C75A C74 112.3(4) . . ?
F24A C75A C74 109.4(4) . . ?
C76 C75A C74 103.3(4) . . ?
F19B C73B F20B 108(2) . . ?
F19B C73B C72 117(2) . . ?
F20B C73B C72 110.9(19) . . ?
F19B C73B C74 108(2) . . ?
F20B C73B C74 112.1(18) . . ?
C72 C73B C74 100.7(18) . . ?
F24B C75B F23B 106.8(16) . . ?
F24B C75B C76 109.6(15) . . ?
F23B C75B C76 114.8(15) . . ?
F24B C75B C74 113.5(15) . . ?
F23B C75B C74 104.5(14) . . ?
C76 C75B C74 107.6(13) . . ?

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
C3 N1 C2 C101 67.8(4) . . . . ?
C3 N1 C2 C1 -168.3(3) . . . . ?
C2 N1 C3 O1 -2.0(5) . . . . ?
C2 N1 C3 C4 179.3(3) . . . . ?
O1 C3 C4 C5 164.7(4) . . . . ?
N1 C3 C4 C5 -16.6(6) . . . . ?
O1 C3 C4 S1 -13.0(5) . . . . ?
N1 C3 C4 S1 165.7(3) . . . . ?
C7 S1 C4 C5 1.4(3) . . . . ?
C7 S1 C4 C3 179.6(3) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
S1 C4 C5 C6 -2.0(4) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C4 C5 C6 C9 178.4(4) . . . . ?
C5 C6 C7 C8 178.6(5) . . . . ?
C9 C6 C7 C8 2.0(8) . . . . ?
C5 C6 C7 S1 -0.5(5) . . . . ?
C9 C6 C7 S1 -177.1(3) . . . . ?
C4 S1 C7 C6 -0.5(4) . . . . ?
C4 S1 C7 C8 -179.7(4) . . . . ?
C7 C6 C9 C13 -38.3(7) . . . . ?
C5 C6 C9 C13 145.4(4) . . . . ?
C7 C6 C9 C10 143.8(4) . . . . ?
C5 C6 C9 C10 -32.4(5) . . . . ?
C13 C9 C10 F1 137.6(3) . . . . ?
C6 C9 C10 F1 -44.1(5) . . . . ?
C13 C9 C10 F2 -101.8(4) . . . . ?
C6 C9 C10 F2 76.5(4) . . . . ?
C13 C9 C10 C11 16.3(4) . . . . ?
C6 C9 C10 C11 -165.5(3) . . . . ?
F1 C10 C11 F3 -26.6(4) . . . . ?
F2 C10 C11 F3 -144.2(3) . . . . ?
C9 C10 C11 F3 96.4(4) . . . . ?
F1 C10 C11 F4 94.0(4) . . . . ?
F2 C10 C11 F4 -23.7(5) . . . . ?
C9 C10 C11 F4 -143.1(4) . . . . ?
F1 C10 C11 C12 -144.1(3) . . . . ?
F2 C10 C11 C12 98.2(4) . . . . ?
C9 C10 C11 C12 -21.2(4) . . . . ?
F3 C11 C12 F5 24.7(4) . . . . ?
F4 C11 C12 F5 -96.9(4) . . . . ?
C10 C11 C12 F5 142.1(3) . . . . ?
F3 C11 C12 F6 140.8(3) . . . . ?
F4 C11 C12 F6 19.3(4) . . . . ?
C10 C11 C12 F6 -101.8(4) . . . . ?
F3 C11 C12 C13 -98.3(3) . . . . ?
F4 C11 C12 C13 140.2(3) . . . . ?
C10 C11 C12 C13 19.1(4) . . . . ?
C6 C9 C13 C16 -6.7(7) . . . . ?
C10 C9 C13 C16 171.3(4) . . . . ?
C6 C9 C13 C12 178.1(4) . . . . ?
C10 C9 C13 C12 -3.9(5) . . . . ?
F5 C12 C13 C9 -131.6(4) . . . . ?
F6 C12 C13 C9 109.3(4) . . . . ?
C11 C12 C13 C9 -10.1(4) . . . . ?
F5 C12 C13 C16 52.7(5) . . . . ?
F6 C12 C13 C16 -66.5(4) . . . . ?
C11 C12 C13 C16 174.1(3) . . . . ?
C18 S2 C15 C16 -0.2(4) . . . . ?
C18 S2 C15 C14 -180.0(5) . . . . ?
C14 C15 C16 C17 179.3(5) . . . . ?
S2 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 C13 -1.9(8) . . . . ?
S2 C15 C16 C13 178.3(3) . . . . ?
C9 C13 C16 C15 -51.8(6) . . . . ?
C12 C13 C16 C15 123.2(5) . . . . ?
C9 C13 C16 C17 126.8(4) . . . . ?
C12 C13 C16 C17 -58.2(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C13 C16 C17 C18 -177.6(3) . . . . ?
C16 C17 C18 C19 178.9(4) . . . . ?
C16 C17 C18 S2 -1.2(4) . . . . ?
C15 S2 C18 C17 0.8(3) . . . . ?
C15 S2 C18 C19 -179.3(3) . . . . ?
C20 N2 C19 O2 0.0(5) . . . . ?
C20 N2 C19 C18 178.2(3) . . . . ?
C17 C18 C19 O2 -171.9(4) . . . . ?
S2 C18 C19 O2 8.2(5) . . . . ?
C17 C18 C19 N2 9.8(6) . . . . ?
S2 C18 C19 N2 -170.1(3) . . . . ?
C19 N2 C20 C201 101.5(4) . . . . ?
C19 N2 C20 C21 -133.8(4) . . . . ?
N1 C2 C101 C102 -153.3(3) . . . . ?
C1 C2 C101 C102 84.8(4) . . . . ?
N1 C2 C101 C106 27.0(5) . . . . ?
C1 C2 C101 C106 -94.9(4) . . . . ?
C106 C101 C102 C103 -0.9(5) . . . . ?
C2 C101 C102 C103 179.4(3) . . . . ?
C101 C102 C103 C104 0.2(6) . . . . ?
C102 C103 C104 C105 0.5(6) . . . . ?
C103 C104 C105 C106 -0.5(6) . . . . ?
C102 C101 C106 C105 1.0(6) . . . . ?
C2 C101 C106 C105 -179.4(4) . . . . ?
C104 C105 C106 C101 -0.3(6) . . . . ?
N2 C20 C201 C202 -119.7(3) . . . . ?
C21 C20 C201 C202 117.2(4) . . . . ?
N2 C20 C201 C206 62.3(4) . . . . ?
C21 C20 C201 C206 -60.8(4) . . . . ?
C206 C201 C202 C203 0.6(5) . . . . ?
C20 C201 C202 C203 -177.5(3) . . . . ?
C201 C202 C203 C204 -0.9(6) . . . . ?
C202 C203 C204 C205 0.8(6) . . . . ?
C203 C204 C205 C206 -0.5(6) . . . . ?
C202 C201 C206 C205 -0.2(5) . . . . ?
C20 C201 C206 C205 177.8(3) . . . . ?
C204 C205 C206 C201 0.2(5) . . . . ?
C24 N3 C23 C22 -99.5(4) . . . . ?
C24 N3 C23 C301 134.8(3) . . . . ?
C23 N3 C24 O3 8.6(5) . . . . ?
C23 N3 C24 C25 -167.1(3) . . . . ?
O3 C24 C25 C26 -160.9(3) . . . . ?
N3 C24 C25 C26 14.8(5) . . . . ?
O3 C24 C25 S3 9.3(4) . . . . ?
N3 C24 C25 S3 -174.9(2) . . . . ?
C28 S3 C25 C26 1.3(3) . . . . ?
C28 S3 C25 C24 -170.7(3) . . . . ?
C24 C25 C26 C27 168.2(3) . . . . ?
S3 C25 C26 C27 -2.6(4) . . . . ?
C25 C26 C27 C28 3.1(4) . . . . ?
C25 C26 C27 C30 -172.4(3) . . . . ?
C26 C27 C28 C29 179.0(4) . . . . ?
C30 C27 C28 C29 -5.5(6) . . . . ?
C26 C27 C28 S3 -2.0(4) . . . . ?
C30 C27 C28 S3 173.5(3) . . . . ?
C25 S3 C28 C27 0.5(3) . . . . ?
C25 S3 C28 C29 179.6(3) . . . . ?
C28 C27 C30 C34 -54.5(5) . . . . ?
C26 C27 C30 C34 120.5(4) . . . . ?
C28 C27 C30 C31A 119.2(4) . . . . ?
C26 C27 C30 C31A -65.8(5) . . . . ?
C28 C27 C30 C31B 143.3(12) . . . . ?
C26 C27 C30 C31B -41.7(12) . . . . ?
C27 C30 C34 C37 -2.3(6) . . . . ?
C31A C30 C34 C37 -176.4(4) . . . . ?
C31B C30 C34 C37 162.5(10) . . . . ?
C27 C30 C34 C33A 170.9(4) . . . . ?
C31A C30 C34 C33A -3.1(5) . . . . ?
C27 C30 C34 C33B -164.1(10) . . . . ?
C31B C30 C34 C33B 0.7(14) . . . . ?
C39 S4 C36 C37 0.8(3) . . . . ?
C39 S4 C36 C35 -179.3(3) . . . . ?
C35 C36 C37 C38 178.6(3) . . . . ?
S4 C36 C37 C38 -1.4(4) . . . . ?
C35 C36 C37 C34 -1.8(6) . . . . ?
S4 C36 C37 C34 178.2(3) . . . . ?
C30 C34 C37 C36 -47.2(6) . . . . ?
C33A C34 C37 C36 140.2(4) . . . . ?
C33B C34 C37 C36 114.3(10) . . . . ?
C30 C34 C37 C38 132.3(4) . . . . ?
C33A C34 C37 C38 -40.3(5) . . . . ?
C33B C34 C37 C38 -66.2(11) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C34 C37 C38 C39 -178.1(3) . . . . ?
C37 C38 C39 C40A -179.0(4) . . . . ?
C37 C38 C39 C40B 174.5(13) . . . . ?
C37 C38 C39 S4 -0.9(4) . . . . ?
C36 S4 C39 C38 0.0(3) . . . . ?
C36 S4 C39 C40A 178.6(3) . . . . ?
C36 S4 C39 C40B -175.1(14) . . . . ?
N3 C23 C301 C306 117.6(3) . . . . ?
C22 C23 C301 C306 -4.8(5) . . . . ?
N3 C23 C301 C302 -57.8(4) . . . . ?
C22 C23 C301 C302 179.9(3) . . . . ?
C306 C301 C302 C303 -1.4(5) . . . . ?
C23 C301 C302 C303 174.2(3) . . . . ?
C301 C302 C303 C304 -0.1(6) . . . . ?
C302 C303 C304 C305 1.2(6) . . . . ?
C303 C304 C305 C306 -0.8(6) . . . . ?
C302 C301 C306 C305 1.8(5) . . . . ?
C23 C301 C306 C305 -173.6(3) . . . . ?
C304 C305 C306 C301 -0.7(6) . . . . ?
C41A N4A C40A O4A -3.6(7) . . . . ?
C41A N4A C40A C39 175.3(4) . . . . ?
C38 C39 C40A O4A -174.6(4) . . . . ?
S4 C39 C40A O4A 7.3(6) . . . . ?
C38 C39 C40A N4A 6.4(7) . . . . ?
S4 C39 C40A N4A -171.7(3) . . . . ?
C40A N4A C41A C401 113.7(5) . . . . ?
C40A N4A C41A C42A -121.9(5) . . . . ?
N4A C41A C401 C402 -171.1(3) . . . . ?
C42A C41A C401 C402 66.5(4) . . . . ?
N4A C41A C401 C406 10.9(5) . . . . ?
C42A C41A C401 C406 -111.5(3) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41A C401 C402 C403 -178.1(3) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41A C401 C406 C405 178.0(4) . . . . ?
C41B N4B C40B O4B -20(4) . . . . ?
C41B N4B C40B C39 177.5(19) . . . . ?
C38 C39 C40B O4B -166.6(18) . . . . ?
S4 C39 C40B O4B 8(3) . . . . ?
C38 C39 C40B N4B -4(3) . . . . ?
S4 C39 C40B N4B 170.7(17) . . . . ?
C40B N4B C41B C42B -86(3) . . . . ?
C40B N4B C41B C411 165(2) . . . . ?
C42B C41B C411 C412 -10(3) . . . . ?
N4B C41B C411 C412 105(2) . . . . ?
C42B C41B C411 C416 170.0(16) . . . . ?
N4B C41B C411 C416 -75(2) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
C41B C411 C412 C413 180(2) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
C41B C411 C416 C415 -180(2) . . . . ?
C34 C30 C31A F8A -134.3(4) . . . . ?
C27 C30 C31A F8A 51.2(5) . . . . ?
C34 C30 C31A F7A 105.4(4) . . . . ?
C27 C30 C31A F7A -69.1(4) . . . . ?
C34 C30 C31A C32 -13.1(4) . . . . ?
C27 C30 C31A C32 172.4(3) . . . . ?
F10A C32 C31A F8A 26.5(5) . . . . ?
F9A C32 C31A F8A -93.5(4) . . . . ?
C33A C32 C31A F8A 145.5(4) . . . . ?
F10A C32 C31A F7A 144.7(3) . . . . ?
F9A C32 C31A F7A 24.7(5) . . . . ?
C33A C32 C31A F7A -96.3(4) . . . . ?
F10A C32 C31A C30 -95.8(4) . . . . ?
F9A C32 C31A C30 144.1(3) . . . . ?
C33A C32 C31A C30 23.1(4) . . . . ?
C30 C34 C33A F11A -101.5(4) . . . . ?
C37 C34 C33A F11A 72.3(5) . . . . ?
C30 C34 C33A F12A 137.4(4) . . . . ?
C37 C34 C33A F12A -48.7(5) . . . . ?
C30 C34 C33A C32 18.6(5) . . . . ?
C37 C34 C33A C32 -167.6(3) . . . . ?
F10A C32 C33A F11A -146.5(3) . . . . ?
F9A C32 C33A F11A -23.0(5) . . . . ?
C31A C32 C33A F11A 96.3(4) . . . . ?
F10A C32 C33A F12A -28.0(5) . . . . ?
F9A C32 C33A F12A 95.6(4) . . . . ?
C31A C32 C33A F12A -145.2(4) . . . . ?
F10A C32 C33A C34 91.9(4) . . . . ?
F9A C32 C33A C34 -144.5(3) . . . . ?
C31A C32 C33A C34 -25.3(4) . . . . ?
F9B C32 C31B F8B -142.2(16) . . . . ?
F10B C32 C31B F8B -9(2) . . . . ?
C33B C32 C31B F8B 102(2) . . . . ?
F9B C32 C31B F7B -27(2) . . . . ?
F10B C32 C31B F7B 106.5(16) . . . . ?
C33B C32 C31B F7B -143.1(15) . . . . ?
F9B C32 C31B C30 84.2(17) . . . . ?
F10B C32 C31B C30 -142.3(13) . . . . ?
C33B C32 C31B C30 -32.0(18) . . . . ?
C34 C30 C31B F8B -110.6(18) . . . . ?
C27 C30 C31B F8B 55(2) . . . . ?
C34 C30 C31B F7B 130.8(13) . . . . ?
C27 C30 C31B F7B -63.9(18) . . . . ?
C34 C30 C31B C32 21.4(16) . . . . ?
C27 C30 C31B C32 -173.3(8) . . . . ?
C30 C34 C33B F11B -143.7(15) . . . . ?
C37 C34 C33B F11B 52(2) . . . . ?
C30 C34 C33B F12B 102.5(16) . . . . ?
C37 C34 C33B F12B -61.8(18) . . . . ?
C30 C34 C33B C32 -19.2(14) . . . . ?
C37 C34 C33B C32 176.5(6) . . . . ?
F9B C32 C33B F11B 27(2) . . . . ?
F10B C32 C33B F11B -86.5(19) . . . . ?
C31B C32 C33B F11B 154.7(18) . . . . ?
F9B C32 C33B F12B 136.4(15) . . . . ?
F10B C32 C33B F12B 22.5(17) . . . . ?
C31B C32 C33B F12B -96.4(17) . . . . ?
F9B C32 C33B C34 -97.3(13) . . . . ?
F10B C32 C33B C34 148.8(12) . . . . ?
C31B C32 C33B C34 29.9(16) . . . . ?
C45 N5 C44 C501 109.3(4) . . . . ?
C45 N5 C44 C43 -126.2(4) . . . . ?
C44 N5 C45 O5 -2.5(5) . . . . ?
C44 N5 C45 C46 175.2(3) . . . . ?
O5 C45 C46 C47 176.9(4) . . . . ?
N5 C45 C46 C47 -0.8(6) . . . . ?
O5 C45 C46 S5 -1.2(5) . . . . ?
N5 C45 C46 S5 -178.9(3) . . . . ?
C49 S5 C46 C47 0.7(3) . . . . ?
C49 S5 C46 C45 179.1(3) . . . . ?
C45 C46 C47 C48 -179.0(4) . . . . ?
S5 C46 C47 C48 -0.9(4) . . . . ?
C46 C47 C48 C49 0.7(5) . . . . ?
C46 C47 C48 C51 -177.9(3) . . . . ?
C47 C48 C49 C50 178.9(5) . . . . ?
C51 C48 C49 C50 -2.5(7) . . . . ?
C47 C48 C49 S5 -0.2(5) . . . . ?
C51 C48 C49 S5 178.4(3) . . . . ?
C46 S5 C49 C48 -0.2(3) . . . . ?
C46 S5 C49 C50 -179.4(4) . . . . ?
C49 C48 C51 C55 -49.6(6) . . . . ?
C47 C48 C51 C55 128.9(4) . . . . ?
C49 C48 C51 C52 125.9(4) . . . . ?
C47 C48 C51 C52 -55.7(5) . . . . ?
C55 C51 C52 F14 -134.1(4) . . . . ?
C48 C51 C52 F14 49.7(5) . . . . ?
C55 C51 C52 F13 107.0(4) . . . . ?
C48 C51 C52 F13 -69.2(4) . . . . ?
C55 C51 C52 C53 -11.8(5) . . . . ?
C48 C51 C52 C53 172.0(3) . . . . ?
F14 C52 C53 F16 25.8(4) . . . . ?
F13 C52 C53 F16 142.4(3) . . . . ?
C51 C52 C53 F16 -97.3(4) . . . . ?
F14 C52 C53 F15 -95.0(4) . . . . ?
F13 C52 C53 F15 21.5(5) . . . . ?
C51 C52 C53 F15 141.8(3) . . . . ?
F14 C52 C53 C54 143.0(4) . . . . ?
F13 C52 C53 C54 -100.4(4) . . . . ?
C51 C52 C53 C54 19.8(4) . . . . ?
F16 C53 C54 F18 -27.5(4) . . . . ?
F15 C53 C54 F18 93.5(5) . . . . ?
C52 C53 C54 F18 -144.0(4) . . . . ?
F16 C53 C54 F17 -144.9(4) . . . . ?
F15 C53 C54 F17 -23.9(6) . . . . ?
C52 C53 C54 F17 98.6(4) . . . . ?
F16 C53 C54 C55 95.6(4) . . . . ?
F15 C53 C54 C55 -143.4(4) . . . . ?
C52 C53 C54 C55 -20.9(5) . . . . ?
C48 C51 C55 C58 -4.0(7) . . . . ?
C52 C51 C55 C58 -179.8(4) . . . . ?
C48 C51 C55 C54 173.9(4) . . . . ?
C52 C51 C55 C54 -2.0(5) . . . . ?
F18 C54 C55 C51 136.2(4) . . . . ?
F17 C54 C55 C51 -102.9(4) . . . . ?
C53 C54 C55 C51 14.9(5) . . . . ?
F18 C54 C55 C58 -45.6(5) . . . . ?
F17 C54 C55 C58 75.2(5) . . . . ?
C53 C54 C55 C58 -167.0(4) . . . . ?
C60 S6 C57 C58 -0.5(3) . . . . ?
C60 S6 C57 C56 -179.7(3) . . . . ?
C56 C57 C58 C59 178.1(4) . . . . ?
S6 C57 C58 C59 -1.0(4) . . . . ?
C56 C57 C58 C55 -2.3(7) . . . . ?
S6 C57 C58 C55 178.5(3) . . . . ?
C51 C55 C58 C57 -44.8(7) . . . . ?
C54 C55 C58 C57 137.4(4) . . . . ?
C51 C55 C58 C59 134.7(4) . . . . ?
C54 C55 C58 C59 -43.0(5) . . . . ?
C57 C58 C59 C60 2.5(5) . . . . ?
C55 C58 C59 C60 -177.1(3) . . . . ?
C58 C59 C60 C61 178.8(4) . . . . ?
C58 C59 C60 S6 -2.8(4) . . . . ?
C57 S6 C60 C59 1.9(3) . . . . ?
C57 S6 C60 C61 -179.4(3) . . . . ?
C62 N6 C61 O6 -6.2(5) . . . . ?
C62 N6 C61 C60 173.8(3) . . . . ?
C59 C60 C61 O6 169.8(4) . . . . ?
S6 C60 C61 O6 -8.6(4) . . . . ?
C59 C60 C61 N6 -10.2(6) . . . . ?
S6 C60 C61 N6 171.4(3) . . . . ?
C61 N6 C62 C601 67.6(4) . . . . ?
C61 N6 C62 C63 -167.6(3) . . . . ?
N5 C44 C501 C506 61.0(4) . . . . ?
C43 C44 C501 C506 -61.9(4) . . . . ?
N5 C44 C501 C502 -120.2(3) . . . . ?
C43 C44 C501 C502 116.8(4) . . . . ?
C506 C501 C502 C503 0.5(5) . . . . ?
C44 C501 C502 C503 -178.2(3) . . . . ?
C501 C502 C503 C504 -0.4(6) . . . . ?
C502 C503 C504 C505 0.1(6) . . . . ?
C503 C504 C505 C506 0.1(6) . . . . ?
C504 C505 C506 C501 0.0(6) . . . . ?
C502 C501 C506 C505 -0.3(5) . . . . ?
C44 C501 C506 C505 178.4(3) . . . . ?
N6 C62 C601 C602 -147.1(3) . . . . ?
C63 C62 C601 C602 90.4(4) . . . . ?
N6 C62 C601 C606 32.0(5) . . . . ?
C63 C62 C601 C606 -90.5(4) . . . . ?
C606 C601 C602 C603 -1.1(5) . . . . ?
C62 C601 C602 C603 178.0(3) . . . . ?
C601 C602 C603 C604 -0.3(6) . . . . ?
C602 C603 C604 C605 1.2(6) . . . . ?
C603 C604 C605 C606 -0.8(6) . . . . ?
C602 C601 C606 C605 1.5(6) . . . . ?
C62 C601 C606 C605 -177.5(3) . . . . ?
C604 C605 C606 C601 -0.6(6) . . . . ?
C66 N7 C65 C64 -103.8(4) . . . . ?
C66 N7 C65 C701 131.2(3) . . . . ?
C65 N7 C66 O7 11.9(5) . . . . ?
C65 N7 C66 C67 -164.4(3) . . . . ?
O7 C66 C67 C68 -154.9(3) . . . . ?
N7 C66 C67 C68 21.5(5) . . . . ?
O7 C66 C67 S7 15.3(4) . . . . ?
N7 C66 C67 S7 -168.3(2) . . . . ?
C70 S7 C67 C68 0.8(3) . . . . ?
C70 S7 C67 C66 -170.9(3) . . . . ?
C66 C67 C68 C69 169.2(3) . . . . ?
S7 C67 C68 C69 -1.7(4) . . . . ?
C67 C68 C69 C70 2.0(4) . . . . ?
C67 C68 C69 C72 -172.9(3) . . . . ?
C68 C69 C70 C71 178.7(3) . . . . ?
C72 C69 C70 C71 -6.5(6) . . . . ?
C68 C69 C70 S7 -1.3(4) . . . . ?
C72 C69 C70 S7 173.5(3) . . . . ?
C67 S7 C70 C69 0.3(3) . . . . ?
C67 S7 C70 C71 -179.7(3) . . . . ?
C70 C69 C72 C76 -51.2(5) . . . . ?
C68 C69 C72 C76 123.0(4) . . . . ?
C70 C69 C72 C73A 134.8(4) . . . . ?
C68 C69 C72 C73A -50.9(5) . . . . ?
C70 C69 C72 C73B 120.8(10) . . . . ?
C68 C69 C72 C73B -64.9(11) . . . . ?
C69 C72 C76 C79 -0.2(6) . . . . ?
C73A C72 C76 C79 174.3(4) . . . . ?
C73B C72 C76 C79 -172.4(10) . . . . ?
C69 C72 C76 C75B 165.3(9) . . . . ?
C73B C72 C76 C75B -6.9(12) . . . . ?
C69 C72 C76 C75A -173.0(3) . . . . ?
C73A C72 C76 C75A 1.5(4) . . . . ?
C81 S8 C78 C79 -0.5(3) . . . . ?
C81 S8 C78 C77 177.9(3) . . . . ?
C77 C78 C79 C80 -177.9(3) . . . . ?
S8 C78 C79 C80 0.3(4) . . . . ?
C77 C78 C79 C76 1.4(6) . . . . ?
S8 C78 C79 C76 179.6(3) . . . . ?
C72 C76 C79 C78 -50.8(6) . . . . ?
C75B C76 C79 C78 145.4(10) . . . . ?
C75A C76 C79 C78 121.4(4) . . . . ?
C72 C76 C79 C80 128.5(4) . . . . ?
C75B C76 C79 C80 -35.4(10) . . . . ?
C75A C76 C79 C80 -59.3(5) . . . . ?
C78 C79 C80 C81 0.2(4) . . . . ?
C76 C79 C80 C81 -179.2(3) . . . . ?
C79 C80 C81 C82B -176(3) . . . . ?
C79 C80 C81 C82A 176.3(4) . . . . ?
C79 C80 C81 S8 -0.5(4) . . . . ?
C78 S8 C81 C82B 178(2) . . . . ?
C78 S8 C81 C80 0.6(3) . . . . ?
C78 S8 C81 C82A -176.7(3) . . . . ?
N7 C65 C701 C706 119.4(3) . . . . ?
C64 C65 C701 C706 -2.8(5) . . . . ?
N7 C65 C701 C702 -56.2(4) . . . . ?
C64 C65 C701 C702 -178.5(3) . . . . ?
C706 C701 C702 C703 -1.5(5) . . . . ?
C65 C701 C702 C703 174.3(3) . . . . ?
C701 C702 C703 C704 0.1(6) . . . . ?
C702 C703 C704 C705 1.2(6) . . . . ?
C703 C704 C705 C706 -1.2(6) . . . . ?
C702 C701 C706 C705 1.5(5) . . . . ?
C65 C701 C706 C705 -174.2(3) . . . . ?
C704 C705 C706 C701 -0.1(6) . . . . ?
C83A N8A C82A O8A -4.5(7) . . . . ?
C83A N8A C82A C81 178.9(4) . . . . ?
C80 C81 C82A O8A -176.9(4) . . . . ?
S8 C81 C82A O8A -0.2(6) . . . . ?
C80 C81 C82A N8A -0.1(7) . . . . ?
S8 C81 C82A N8A 176.6(3) . . . . ?
C82A N8A C83A C84A -82.5(5) . . . . ?
C82A N8A C83A C801 152.2(4) . . . . ?
N8A C83A C801 C802 -75.0(4) . . . . ?
C84A C83A C801 C802 161.4(3) . . . . ?
N8A C83A C801 C806 103.3(3) . . . . ?
C84A C83A C801 C806 -20.3(5) . . . . ?
C806 C801 C802 C803 0.0 . . . . ?
C83A C801 C802 C803 178.3(3) . . . . ?
C801 C802 C803 C804 0.0 . . . . ?
C802 C803 C804 C805 0.0 . . . . ?
C803 C804 C805 C806 0.0 . . . . ?
C804 C805 C806 C801 0.0 . . . . ?
C802 C801 C806 C805 0.0 . . . . ?
C83A C801 C806 C805 -178.3(3) . . . . ?
C80 C81 C82B O8B 177(2) . . . . ?
S8 C81 C82B O8B 1(5) . . . . ?
C80 C81 C82B N8B 1(6) . . . . ?
S8 C81 C82B N8B -174(3) . . . . ?
C83B N8B C82B C81 165(3) . . . . ?
C83B N8B C82B O8B -11(6) . . . . ?
C82B N8B C83B C84B -125(4) . . . . ?
C82B N8B C83B C811 117(4) . . . . ?
C84B C83B C811 C812 -112(4) . . . . ?
N8B C83B C811 C812 7(4) . . . . ?
C84B C83B C811 C816 65(4) . . . . ?
N8B C83B C811 C816 -176(2) . . . . ?
C816 C811 C812 C813 0.0 . . . . ?
C83B C811 C812 C813 177(4) . . . . ?
C811 C812 C813 C814 0.0 . . . . ?
C812 C813 C814 C815 0.0 . . . . ?
C813 C814 C815 C816 0.0 . . . . ?
C814 C815 C816 C811 0.0 . . . . ?
C812 C811 C816 C815 0.0 . . . . ?
C83B C811 C816 C815 -177(3) . . . . ?
C76 C72 C73A F20A -106.4(5) . . . . ?
C69 C72 C73A F20A 68.5(5) . . . . ?
C76 C72 C73A F19A 134.4(5) . . . . ?
C69 C72 C73A F19A -50.8(6) . . . . ?
C76 C72 C73A C74 13.4(4) . . . . ?
C69 C72 C73A C74 -171.8(3) . . . . ?
F22A C74 C73A F20A -24.1(6) . . . . ?
F21A C74 C73A F20A -145.3(4) . . . . ?
C75A C74 C73A F20A 99.5(5) . . . . ?
F22A C74 C73A F19A 93.5(5) . . . . ?
F21A C74 C73A F19A -27.6(6) . . . . ?
C75A C74 C73A F19A -142.8(5) . . . . ?
F22A C74 C73A C72 -145.7(3) . . . . ?
F21A C74 C73A C72 93.1(4) . . . . ?
C75A C74 C73A C72 -22.1(4) . . . . ?
C72 C76 C75A F23A -137.0(4) . . . . ?
C79 C76 C75A F23A 49.5(5) . . . . ?
C72 C76 C75A F24A 102.4(4) . . . . ?
C79 C76 C75A F24A -71.1(5) . . . . ?
C72 C76 C75A C74 -15.4(4) . . . . ?
C79 C76 C75A C74 171.1(3) . . . . ?
F22A C74 C75A F23A -90.5(4) . . . . ?
F21A C74 C75A F23A 28.0(5) . . . . ?
C73A C74 C75A F23A 144.6(4) . . . . ?
F22A C74 C75A F24A 27.5(5) . . . . ?
F21A C74 C75A F24A 146.0(3) . . . . ?
C73A C74 C75A F24A -97.4(4) . . . . ?
F22A C74 C75A C76 147.4(3) . . . . ?
F21A C74 C75A C76 -94.1(4) . . . . ?
C73A C74 C75A C76 22.5(4) . . . . ?
C76 C72 C73B F19B 110(2) . . . . ?
C69 C72 C73B F19B -63(3) . . . . ?
C76 C72 C73B F20B -126.0(16) . . . . ?
C69 C72 C73B F20B 60.9(19) . . . . ?
C76 C72 C73B C74 -7.2(14) . . . . ?
C69 C72 C73B C74 179.7(6) . . . . ?
F21B C74 C73B F19B 22(2) . . . . ?
F22B C74 C73B F19B 141.7(18) . . . . ?
C75B C74 C73B F19B -106(2) . . . . ?
F21B C74 C73B F20B -96.1(18) . . . . ?
F22B C74 C73B F20B 23(2) . . . . ?
C75B C74 C73B F20B 135.7(18) . . . . ?
F21B C74 C73B C72 146.0(11) . . . . ?
F22B C74 C73B C72 -94.8(12) . . . . ?
C75B C74 C73B C72 17.8(15) . . . . ?
C72 C76 C75B F24B 143.1(12) . . . . ?
C79 C76 C75B F24B -50.0(17) . . . . ?
C72 C76 C75B F23B -96.7(15) . . . . ?
C79 C76 C75B F23B 70.3(17) . . . . ?
C72 C76 C75B C74 19.3(13) . . . . ?
C79 C76 C75B C74 -173.8(7) . . . . ?
F21B C74 C75B F24B 94.2(16) . . . . ?
F22B C74 C75B F24B -34.6(17) . . . . ?
C73B C74 C75B F24B -144.2(14) . . . . ?
F21B C74 C75B F23B -21.8(18) . . . . ?
F22B C74 C75B F23B -150.7(12) . . . . ?
C73B C74 C75B F23B 99.7(16) . . . . ?
F21B C74 C75B C76 -144.4(11) . . . . ?
F22B C74 C75B C76 86.8(12) . . . . ?
C73B C74 C75B C76 -22.8(16) . . . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_1oRR_THF_hexane_6_90K
_database_code_depnum_ccdc_archive 'CCDC 1965756'
loop_
_audit_author_name
_audit_author_address
'Ayako Fujimloto'
;Ryukoku University
Japan
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(2-methyl-5-{[((R)-1-phenylethyl)amino]carbonyl}thien-3-yl)perfluorocyclopentene
_chemical_name_common            ?
_chemical_melting_point          543.4-544.6
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 F6 N2 O2 S2'
_chemical_formula_weight         662.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0001 0.0005 '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 0.0041 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0009 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0476 0.0435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.2859(8)
_cell_length_b                   14.4505(9)
_cell_length_c                   37.464(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6651.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    92782
_cell_measurement_theta_min      1.063
_cell_measurement_theta_max      16.004

_exptl_crystal_description       'broad sword shaped crystal'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.734
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.4246
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'PILATUS3 X CdTe 1M'
_diffrn_radiation_monochromator  Si_311
_diffrn_measurement_method       ω
_diffrn_reflns_number            92782
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_av_R_equivalents  0.1620
_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       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.063
_diffrn_reflns_theta_max         16.004
_diffrn_reflns_theta_full        14.759
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15223
_reflns_number_gt                8753
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1587P)²+0.6081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2531 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15223
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2896
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0666(3) -0.05801(18) 0.33308(7) 0.0668(7) Uani 1 1 d . . . . .
S2 S 1.3312(2) -0.10853(15) 0.20757(6) 0.0599(6) Uani 1 1 d . . . . .
O1 O 1.1227(6) -0.0892(4) 0.40976(17) 0.0587(16) Uani 1 1 d . . . . .
O2 O 1.2950(6) -0.1540(4) 0.13222(17) 0.0643(17) Uani 1 1 d . . . . .
N1 N 1.2508(7) 0.0243(5) 0.41520(19) 0.0535(18) Uani 1 1 d . . . . .
H1 H 1.2867 0.0694 0.4047 0.064 Uiso 1 1 calc R U . . .
N2 N 1.1944(8) -0.0308(5) 0.1168(2) 0.060(2) Uani 1 1 d . . . . .
H2 H 1.1658 0.0225 0.1232 0.072 Uiso 1 1 calc R U . . .
C1 C 1.1880(10) 0.0332(9) 0.4773(3) 0.075(3) Uani 1 1 d . . . . .
H1A H 1.1837 0.1009 0.4768 0.113 Uiso 1 1 calc R U . . .
H1B H 1.2056 0.0127 0.5016 0.113 Uiso 1 1 calc R U . . .
H1C H 1.1179 0.0069 0.4701 0.113 Uiso 1 1 calc R U . . .
C2 C 1.2747(9) 0.0014(8) 0.4522(3) 0.066(3) Uani 1 1 d . . . . .
H2A H 1.2763 -0.0677 0.4537 0.079 Uiso 1 1 calc R U . . .
C3 C 1.1729(9) -0.0237(6) 0.3965(2) 0.057(2) Uani 1 1 d . . . . .
C4 C 1.1562(8) 0.0040(6) 0.3595(3) 0.052(2) Uani 1 1 d . . . . .
C5 C 1.1980(8) 0.0772(6) 0.3400(2) 0.053(2) Uani 1 1 d . . . . .
H5 H 1.2469 0.1211 0.3500 0.064 Uiso 1 1 calc R U . . .
C6 C 1.1633(9) 0.0817(6) 0.3050(2) 0.055(2) Uani 1 1 d . . . . .
C7 C 1.0903(10) 0.0108(7) 0.2957(3) 0.066(3) Uani 1 1 d . . . . .
C8 C 1.0336(11) -0.0085(9) 0.2617(3) 0.076(3) Uani 1 1 d . . . . .
H8A H 1.0311 0.0480 0.2473 0.114 Uiso 1 1 calc R U . . .
H8B H 0.9593 -0.0295 0.2667 0.114 Uiso 1 1 calc R U . . .
H8C H 1.0729 -0.0569 0.2486 0.114 Uiso 1 1 calc R U . . .
C9 C 1.2020(9) 0.1517(6) 0.2792(2) 0.058(2) Uani 1 1 d . . . . .
C10 C 1.1976(10) 0.2526(7) 0.2889(2) 0.065(3) Uani 1 1 d . . . . .
C11 C 1.2591(13) 0.3040(7) 0.2583(3) 0.080(4) Uani 1 1 d . . . . .
C12 C 1.2665(12) 0.2308(7) 0.2288(3) 0.074(3) Uani 1 1 d . . . . .
C13 C 1.2431(9) 0.1383(6) 0.2465(2) 0.058(2) Uani 1 1 d . . . . .
C14 C 1.3646(10) -0.0426(7) 0.2759(3) 0.070(3) Uani 1 1 d . . . . .
H14A H 1.3741 0.0161 0.2886 0.105 Uiso 1 1 calc R U . . .
H14B H 1.4351 -0.0737 0.2735 0.105 Uiso 1 1 calc R U . . .
H14C H 1.3144 -0.0823 0.2892 0.105 Uiso 1 1 calc R U . . .
C15 C 1.3194(9) -0.0243(6) 0.2400(2) 0.060(2) Uani 1 1 d . . . . .
C16 C 1.2632(9) 0.0518(6) 0.2267(2) 0.056(2) Uani 1 1 d . . . . .
C17 C 1.2366(8) 0.0417(6) 0.1899(2) 0.056(2) Uani 1 1 d . . . . .
H17 H 1.2034 0.0893 0.1762 0.067 Uiso 1 1 calc R U . . .
C18 C 1.2625(8) -0.0405(6) 0.1766(2) 0.054(2) Uani 1 1 d . . . . .
C19 C 1.2536(8) -0.0788(6) 0.1402(2) 0.056(2) Uani 1 1 d . . . . .
C20 C 1.1764(9) -0.0655(6) 0.0809(2) 0.059(2) Uani 1 1 d . . . . .
H20 H 1.2487 -0.0738 0.0691 0.071 Uiso 1 1 calc R U . . .
C21 C 1.1126(11) 0.0079(7) 0.0602(3) 0.070(3) Uani 1 1 d . . . . .
H21A H 1.0433 0.0199 0.0723 0.105 Uiso 1 1 calc R U . . .
H21B H 1.0984 -0.0144 0.0359 0.105 Uiso 1 1 calc R U . . .
H21C H 1.1552 0.0651 0.0591 0.105 Uiso 1 1 calc R U . . .
C101 C 1.3883(9) 0.0347(7) 0.4614(2) 0.061(2) Uani 1 1 d . . . . .
C102 C 1.4741(10) -0.0267(8) 0.4650(2) 0.068(3) Uani 1 1 d . . . . .
H102 H 1.4615 -0.0906 0.4607 0.081 Uiso 1 1 calc R U . . .
C103 C 1.5763(10) 0.0013(8) 0.4746(3) 0.067(3) Uani 1 1 d . . . . .
H103 H 1.6335 -0.0424 0.4771 0.081 Uiso 1 1 calc R U . . .
C104 C 1.5951(11) 0.0959(9) 0.4807(3) 0.078(3) Uani 1 1 d . . . . .
H104 H 1.6652 0.1163 0.4879 0.094 Uiso 1 1 calc R U . . .
C105 C 1.5115(12) 0.1600(9) 0.4761(3) 0.081(3) Uani 1 1 d . . . . .
H105 H 1.5249 0.2243 0.4790 0.097 Uiso 1 1 calc R U . . .
C106 C 1.4083(11) 0.1284(7) 0.4672(3) 0.071(3) Uani 1 1 d . . . . .
H106 H 1.3503 0.1714 0.4650 0.086 Uiso 1 1 calc R U . . .
C201 C 1.1185(9) -0.1568(7) 0.0808(2) 0.057(2) Uani 1 1 d . . . . .
C202 C 1.1573(11) -0.2298(7) 0.0600(3) 0.074(3) Uani 1 1 d . . . . .
H202 H 1.2216 -0.2225 0.0462 0.089 Uiso 1 1 calc R U . . .
C203 C 1.1003(13) -0.3144(7) 0.0596(3) 0.087(4) Uani 1 1 d . . . . .
H203 H 1.1237 -0.3627 0.0443 0.105 Uiso 1 1 calc R U . . .
C204 C 1.0143(12) -0.3274(8) 0.0805(3) 0.082(3) Uani 1 1 d . . . . .
H204 H 0.9798 -0.3863 0.0809 0.099 Uiso 1 1 calc R U . . .
C205 C 0.9741(11) -0.2570(8) 0.1016(4) 0.081(3) Uani 1 1 d . . . . .
H205 H 0.9117 -0.2662 0.1161 0.097 Uiso 1 1 calc R U . . .
C206 C 1.0261(12) -0.1737(9) 0.1010(3) 0.086(4) Uani 1 1 d . . . . .
H206 H 0.9976 -0.1248 0.1151 0.103 Uiso 1 1 calc R U . . .
F1 F 1.0929(8) 0.2832(5) 0.2888(2) 0.108(3) Uani 1 1 d . . . . .
F2 F 1.2341(8) 0.2740(4) 0.32075(16) 0.106(3) Uani 1 1 d . . . . .
F3 F 1.2267(7) 0.3828(4) 0.24990(16) 0.095(2) Uani 1 1 d . . . . .
F4 F 1.3653(8) 0.3157(6) 0.2717(2) 0.105(2) Uani 1 1 d . . . . .
F5 F 1.1980(9) 0.2503(4) 0.20315(19) 0.118(3) Uani 1 1 d . . . . .
F6 F 1.3675(8) 0.2323(5) 0.2138(2) 0.114(3) Uani 1 1 d . . . . .
S3 S 0.9548(2) 0.08566(16) 0.15991(7) 0.0646(7) Uani 1 1 d . . . . .
S4 S 0.7007(3) -0.15003(18) 0.08295(8) 0.0705(7) Uani 1 1 d . . . . .
O3 O 1.1488(6) 0.1653(4) 0.12354(17) 0.0607(17) Uani 1 1 d . . . . .
O4 O 0.6296(6) -0.3208(4) 0.11522(18) 0.0636(18) Uani 1 1 d . . . . .
N3 N 1.0669(7) 0.2960(5) 0.10359(18) 0.0517(18) Uani 1 1 d . . . . .
H3 H 1.0064 0.3286 0.1033 0.062 Uiso 1 1 calc R U . . .
N4 N 0.4712(7) -0.2725(5) 0.13915(18) 0.0534(18) Uani 1 1 d . . . . .
H4 H 0.4271 -0.2253 0.1424 0.064 Uiso 1 1 calc R U . . .
C22 C 1.1661(10) 0.4391(7) 0.0913(3) 0.071(3) Uani 1 1 d . . . . .
H22A H 1.1016 0.4660 0.0799 0.106 Uiso 1 1 calc R U . . .
H22B H 1.2318 0.4643 0.0801 0.106 Uiso 1 1 calc R U . . .
H22C H 1.1662 0.4544 0.1168 0.106 Uiso 1 1 calc R U . . .
C23 C 1.1643(8) 0.3351(6) 0.0868(2) 0.057(2) Uani 1 1 d . . . . .
H23 H 1.2298 0.3089 0.0990 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0660(9) 0.2129(6) 0.1193(2) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.9574(9) 0.1791(6) 0.1307(2) 0.055(2) Uani 1 1 d . . . . .
C26 C 0.8578(8) 0.2053(6) 0.1216(2) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.8439 0.2570 0.1066 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7732(8) 0.1491(5) 0.1361(2) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.8186(11) 0.0806(6) 0.1584(2) 0.069(3) Uani 1 1 d . . . . .
C29 C 0.7580(10) 0.0090(6) 0.1793(3) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.6841 0.0311 0.1841 0.102 Uiso 1 1 calc R U . . .
H29B H 0.7958 -0.0025 0.2019 0.102 Uiso 1 1 calc R U . . .
H29C H 0.7544 -0.0485 0.1654 0.102 Uiso 1 1 calc R U . . .
C30 C 0.6584(8) 0.1589(6) 0.1287(2) 0.052(2) Uani 1 1 d . . . . .
C31 C 0.6022(9) 0.2496(6) 0.1353(2) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.4869(8) 0.2377(7) 0.1193(2) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.4730(10) 0.1311(7) 0.1169(3) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.5864(9) 0.0936(6) 0.1173(2) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.7734(11) 0.0230(8) 0.0642(3) 0.078(3) Uani 1 1 d . . . . .
H35A H 0.7394 0.0809 0.0564 0.117 Uiso 1 1 calc R U . . .
H35B H 0.7952 -0.0132 0.0432 0.117 Uiso 1 1 calc R U . . .
H35C H 0.8378 0.0369 0.0787 0.117 Uiso 1 1 calc R U . . .
C36 C 0.6948(10) -0.0310(7) 0.0857(3) 0.070(3) Uani 1 1 d . . . . .
C37 C 0.6096(9) -0.0035(6) 0.1080(3) 0.060(2) Uani 1 1 d . . . . .
C38 C 0.5494(9) -0.0796(6) 0.1218(2) 0.055(2) Uani 1 1 d . . . . .
H38 H 0.4867 -0.0737 0.1364 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5930(9) -0.1623(6) 0.1113(2) 0.057(2) Uani 1 1 d . . . . .
C40 C 0.5643(9) -0.2593(6) 0.1220(2) 0.058(2) Uani 1 1 d . . . . .
C41 C 0.4392(9) -0.3647(6) 0.1531(3) 0.062(2) Uani 1 1 d . . . . .
H41 H 0.5065 -0.3946 0.1627 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3975(12) -0.4256(7) 0.1235(3) 0.083(4) Uani 1 1 d . . . . .
H42A H 0.3305 -0.3990 0.1137 0.125 Uiso 1 1 calc R U . . .
H42B H 0.3824 -0.4876 0.1329 0.125 Uiso 1 1 calc R U . . .
H42C H 0.4525 -0.4298 0.1046 0.125 Uiso 1 1 calc R U . . .
C301 C 1.1685(8) 0.3075(5) 0.0477(2) 0.0482(19) Uani 1 1 d . . . . .
C302 C 1.2557(9) 0.2633(7) 0.0322(3) 0.062(2) Uani 1 1 d . . . . .
H302 H 1.3162 0.2478 0.0468 0.074 Uiso 1 1 calc R U . . .
C303 C 1.2595(9) 0.2406(7) -0.0031(3) 0.063(2) Uani 1 1 d . . . . .
H303 H 1.3216 0.2103 -0.0126 0.076 Uiso 1 1 calc R U . . .
C304 C 1.1758(10) 0.2611(7) -0.0241(3) 0.067(3) Uani 1 1 d . . . . .
H304 H 1.1787 0.2458 -0.0488 0.080 Uiso 1 1 calc R U . . .
C305 C 1.0823(12) 0.3056(9) -0.0103(3) 0.080(3) Uani 1 1 d . . . . .
H305 H 1.0223 0.3192 -0.0254 0.096 Uiso 1 1 calc R U . . .
C306 C 1.0788(9) 0.3288(8) 0.0249(3) 0.068(3) Uani 1 1 d . . . . .
H306 H 1.0166 0.3592 0.0344 0.082 Uiso 1 1 calc R U . . .
C401 C 0.3617(7) -0.3532(5) 0.18379(17) 0.068(3) Uani 1 1 d G . . . .
C402 C 0.4019(8) -0.3487(5) 0.2184(2) 0.086(4) Uani 1 1 d G . . . .
H402 H 0.4778 -0.3547 0.2226 0.103 Uiso 1 1 calc R U . . .
C403 C 0.3311(11) -0.3355(5) 0.24690(16) 0.119(7) Uani 1 1 d G . . . .
H403 H 0.3586 -0.3324 0.2706 0.143 Uiso 1 1 calc R U . . .
C404 C 0.2200(10) -0.3267(6) 0.2407(3) 0.127(7) Uani 1 1 d G . . . .
H404 H 0.1716 -0.3177 0.2602 0.152 Uiso 1 1 calc R U . . .
C405 C 0.1797(7) -0.3312(6) 0.2061(3) 0.110(5) Uani 1 1 d G . . . .
H405 H 0.1038 -0.3252 0.2019 0.132 Uiso 1 1 calc R U . . .
C406 C 0.2506(7) -0.3444(5) 0.1776(2) 0.086(4) Uani 1 1 d G . . . .
H406 H 0.2230 -0.3475 0.1540 0.103 Uiso 1 1 calc R U . . .
F7 F 0.5939(5) 0.2669(4) 0.17063(13) 0.0682(15) Uani 1 1 d . . . . .
F8 F 0.6501(5) 0.3237(3) 0.12003(16) 0.0671(15) Uani 1 1 d . . . . .
F9 F 0.4079(5) 0.2786(4) 0.13843(14) 0.0659(14) Uani 1 1 d . . . . .
F10 F 0.4826(5) 0.2718(4) 0.08626(15) 0.0683(15) Uani 1 1 d . . . . .
F11 F 0.4157(5) 0.0993(4) 0.14459(18) 0.0797(17) Uani 1 1 d . . . . .
F12 F 0.4166(5) 0.1062(4) 0.08703(17) 0.0771(16) Uani 1 1 d . . . . .


_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
S1 C4 1.730(9) . ?
S1 C7 1.741(10) . ?
S2 C15 1.725(9) . ?
S2 C18 1.741(9) . ?
O1 C3 1.234(11) . ?
O2 C19 1.237(11) . ?
N1 C3 1.375(12) . ?
N1 C2 1.455(12) . ?
N1 H1 0.8800 . ?
N2 C19 1.335(12) . ?
N2 C20 1.453(12) . ?
N2 H2 0.8800 . ?
C1 C2 1.494(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C101 1.516(15) . ?
C2 H2A 1.0000 . ?
C3 C4 1.456(13) . ?
C4 C5 1.386(12) . ?
C5 C6 1.381(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(14) . ?
C6 C9 1.477(12) . ?
C7 C8 1.479(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C13 1.337(13) . ?
C9 C10 1.504(13) . ?
C10 F2 1.311(12) . ?
C10 F1 1.361(14) . ?
C10 C11 1.562(15) . ?
C11 F3 1.247(12) . ?
C11 F4 1.408(16) . ?
C11 C12 1.533(14) . ?
C12 F5 1.308(14) . ?
C12 F6 1.362(15) . ?
C12 C13 1.520(13) . ?
C13 C16 1.475(12) . ?
C14 C15 1.478(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(13) . ?
C16 C17 1.424(12) . ?
C17 C18 1.326(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.474(13) . ?
C20 C201 1.499(14) . ?
C20 C21 1.529(14) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C101 C102 1.385(16) . ?
C101 C106 1.392(15) . ?
C102 C103 1.367(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.405(17) . ?
C103 H103 0.9500 . ?
C104 C105 1.393(18) . ?
C104 H104 0.9500 . ?
C105 C106 1.388(18) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.385(17) . ?
C201 C202 1.396(14) . ?
C202 C203 1.408(17) . ?
C202 H202 0.9500 . ?
C203 C204 1.329(19) . ?
C203 H203 0.9500 . ?
C204 C205 1.379(18) . ?
C204 H204 0.9500 . ?
C205 C206 1.362(18) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
S3 C28 1.676(13) . ?
S3 C25 1.738(9) . ?
S4 C39 1.705(11) . ?
S4 C36 1.725(11) . ?
O3 C24 1.238(12) . ?
O4 C40 1.224(11) . ?
N3 C24 1.338(11) . ?
N3 C23 1.466(13) . ?
N3 H3 0.8800 . ?
N4 C40 1.327(13) . ?
N4 C41 1.484(12) . ?
N4 H4 0.8800 . ?
C22 C23 1.512(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C301 1.517(13) . ?
C23 H23 1.0000 . ?
C24 C25 1.484(15) . ?
C25 C26 1.326(14) . ?
C26 C27 1.427(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(12) . ?
C27 C30 1.444(14) . ?
C28 C29 1.495(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C34 1.362(14) . ?
C30 C31 1.501(13) . ?
C31 F8 1.349(10) . ?
C31 F7 1.353(10) . ?
C31 C32 1.547(15) . ?
C32 F10 1.334(10) . ?
C32 F9 1.344(11) . ?
C32 C33 1.552(14) . ?
C33 F11 1.335(12) . ?
C33 F12 1.363(12) . ?
C33 C34 1.495(16) . ?
C34 C37 1.474(13) . ?
C35 C36 1.480(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.396(16) . ?
C37 C38 1.423(13) . ?
C38 C39 1.367(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.500(13) . ?
C41 C401 1.502(13) . ?
C41 C42 1.505(14) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C301 C302 1.376(14) . ?
C301 C306 1.427(14) . ?
C302 C303 1.364(14) . ?
C302 H302 0.9500 . ?
C303 C304 1.329(15) . ?
C303 H303 0.9500 . ?
C304 C305 1.415(17) . ?
C304 H304 0.9500 . ?
C305 C306 1.362(15) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C402 C403 1.3900 . ?
C402 H402 0.9500 . ?
C403 C404 1.3900 . ?
C403 H403 0.9500 . ?
C404 C405 1.3900 . ?
C404 H404 0.9500 . ?
C405 C406 1.3900 . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C7 93.3(5) . . ?
C15 S2 C18 91.7(5) . . ?
C3 N1 C2 120.8(8) . . ?
C3 N1 H1 119.6 . . ?
C2 N1 H1 119.6 . . ?
C19 N2 C20 120.8(8) . . ?
C19 N2 H2 119.6 . . ?
C20 N2 H2 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.7(9) . . ?
N1 C2 C101 109.3(8) . . ?
C1 C2 C101 114.5(9) . . ?
N1 C2 H2A 106.6 . . ?
C1 C2 H2A 106.6 . . ?
C101 C2 H2A 106.6 . . ?
O1 C3 N1 121.9(8) . . ?
O1 C3 C4 121.6(9) . . ?
N1 C3 C4 116.4(8) . . ?
C5 C4 C3 131.3(8) . . ?
C5 C4 S1 109.2(7) . . ?
C3 C4 S1 119.5(7) . . ?
C6 C5 C4 115.0(8) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C5 C6 C7 113.4(8) . . ?
C5 C6 C9 123.7(9) . . ?
C7 C6 C9 122.9(8) . . ?
C6 C7 C8 130.6(9) . . ?
C6 C7 S1 109.0(7) . . ?
C8 C7 S1 120.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C9 C6 128.4(8) . . ?
C13 C9 C10 112.1(8) . . ?
C6 C9 C10 119.5(8) . . ?
F2 C10 F1 104.4(9) . . ?
F2 C10 C9 115.9(8) . . ?
F1 C10 C9 110.4(9) . . ?
F2 C10 C11 113.0(10) . . ?
F1 C10 C11 107.5(9) . . ?
C9 C10 C11 105.4(8) . . ?
F3 C11 F4 106.0(10) . . ?
F3 C11 C12 117.9(10) . . ?
F4 C11 C12 106.5(11) . . ?
F3 C11 C10 117.8(11) . . ?
F4 C11 C10 104.1(9) . . ?
C12 C11 C10 103.3(8) . . ?
F5 C12 F6 106.3(9) . . ?
F5 C12 C13 112.9(10) . . ?
F6 C12 C13 111.5(10) . . ?
F5 C12 C11 110.0(10) . . ?
F6 C12 C11 109.9(10) . . ?
C13 C12 C11 106.3(8) . . ?
C9 C13 C16 130.3(8) . . ?
C9 C13 C12 110.2(8) . . ?
C16 C13 C12 119.5(8) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C14 130.8(8) . . ?
C16 C15 S2 110.4(7) . . ?
C14 C15 S2 118.8(7) . . ?
C15 C16 C17 112.3(8) . . ?
C15 C16 C13 124.9(8) . . ?
C17 C16 C13 122.5(8) . . ?
C18 C17 C16 113.7(8) . . ?
C18 C17 H17 123.2 . . ?
C16 C17 H17 123.2 . . ?
C17 C18 C19 131.8(8) . . ?
C17 C18 S2 111.7(7) . . ?
C19 C18 S2 116.1(7) . . ?
O2 C19 N2 121.5(9) . . ?
O2 C19 C18 121.6(8) . . ?
N2 C19 C18 116.9(8) . . ?
N2 C20 C201 112.1(8) . . ?
N2 C20 C21 107.9(8) . . ?
C201 C20 C21 111.5(9) . . ?
N2 C20 H20 108.4 . . ?
C201 C20 H20 108.4 . . ?
C21 C20 H20 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C102 C101 C106 118.3(11) . . ?
C102 C101 C2 121.3(10) . . ?
C106 C101 C2 120.5(11) . . ?
C103 C102 C101 122.3(11) . . ?
C103 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
C102 C103 C104 118.8(11) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C105 C104 C103 120.3(12) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C106 C105 C104 119.0(12) . . ?
C106 C105 H105 120.5 . . ?
C104 C105 H105 120.5 . . ?
C105 C106 C101 121.2(11) . . ?
C105 C106 H106 119.4 . . ?
C101 C106 H106 119.4 . . ?
C206 C201 C202 116.8(10) . . ?
C206 C201 C20 122.9(9) . . ?
C202 C201 C20 120.2(9) . . ?
C201 C202 C203 119.4(11) . . ?
C201 C202 H202 120.3 . . ?
C203 C202 H202 120.3 . . ?
C204 C203 C202 120.9(11) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C205 121.1(11) . . ?
C203 C204 H204 119.4 . . ?
C205 C204 H204 119.4 . . ?
C206 C205 C204 118.4(13) . . ?
C206 C205 H205 120.8 . . ?
C204 C205 H205 120.8 . . ?
C205 C206 C201 123.3(13) . . ?
C205 C206 H206 118.4 . . ?
C201 C206 H206 118.4 . . ?
C28 S3 C25 91.7(5) . . ?
C39 S4 C36 91.9(5) . . ?
C24 N3 C23 122.9(8) . . ?
C24 N3 H3 118.6 . . ?
C23 N3 H3 118.6 . . ?
C40 N4 C41 121.9(8) . . ?
C40 N4 H4 119.0 . . ?
C41 N4 H4 119.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C22 110.3(9) . . ?
N3 C23 C301 109.9(8) . . ?
C22 C23 C301 111.7(8) . . ?
N3 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C301 C23 H23 108.3 . . ?
O3 C24 N3 123.2(9) . . ?
O3 C24 C25 121.3(8) . . ?
N3 C24 C25 115.4(9) . . ?
C26 C25 C24 131.4(8) . . ?
C26 C25 S3 111.6(7) . . ?
C24 C25 S3 116.9(7) . . ?
C25 C26 C27 114.2(8) . . ?
C25 C26 H26 122.9 . . ?
C27 C26 H26 122.9 . . ?
C28 C27 C26 109.7(9) . . ?
C28 C27 C30 124.7(9) . . ?
C26 C27 C30 125.6(8) . . ?
C27 C28 C29 126.7(11) . . ?
C27 C28 S3 112.6(8) . . ?
C29 C28 S3 120.6(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C30 C27 128.8(8) . . ?
C34 C30 C31 110.9(9) . . ?
C27 C30 C31 120.2(8) . . ?
F8 C31 F7 107.5(7) . . ?
F8 C31 C30 115.1(8) . . ?
F7 C31 C30 110.9(7) . . ?
F8 C31 C32 108.9(7) . . ?
F7 C31 C32 109.2(8) . . ?
C30 C31 C32 105.1(8) . . ?
F10 C32 F9 107.7(8) . . ?
F10 C32 C31 110.7(7) . . ?
F9 C32 C31 114.0(8) . . ?
F10 C32 C33 107.9(8) . . ?
F9 C32 C33 112.8(8) . . ?
C31 C32 C33 103.5(8) . . ?
F11 C33 F12 106.2(9) . . ?
F11 C33 C34 111.0(8) . . ?
F12 C33 C34 112.7(8) . . ?
F11 C33 C32 110.7(8) . . ?
F12 C33 C32 111.5(8) . . ?
C34 C33 C32 104.8(9) . . ?
C30 C34 C37 127.5(10) . . ?
C30 C34 C33 111.0(8) . . ?
C37 C34 C33 121.5(9) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C35 131.6(10) . . ?
C37 C36 S4 110.6(8) . . ?
C35 C36 S4 117.7(9) . . ?
C36 C37 C38 112.7(9) . . ?
C36 C37 C34 123.9(9) . . ?
C38 C37 C34 123.3(9) . . ?
C39 C38 C37 111.6(9) . . ?
C39 C38 H38 124.2 . . ?
C37 C38 H38 124.2 . . ?
C38 C39 C40 130.4(9) . . ?
C38 C39 S4 113.1(8) . . ?
C40 C39 S4 116.4(7) . . ?
O4 C40 N4 124.1(9) . . ?
O4 C40 C39 118.0(10) . . ?
N4 C40 C39 117.8(8) . . ?
N4 C41 C401 109.7(7) . . ?
N4 C41 C42 110.8(8) . . ?
C401 C41 C42 114.4(9) . . ?
N4 C41 H41 107.2 . . ?
C401 C41 H41 107.2 . . ?
C42 C41 H41 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C302 C301 C306 116.7(8) . . ?
C302 C301 C23 123.7(8) . . ?
C306 C301 C23 119.6(9) . . ?
C303 C302 C301 123.1(9) . . ?
C303 C302 H302 118.4 . . ?
C301 C302 H302 118.4 . . ?
C304 C303 C302 119.7(10) . . ?
C304 C303 H303 120.1 . . ?
C302 C303 H303 120.1 . . ?
C303 C304 C305 120.8(9) . . ?
C303 C304 H304 119.6 . . ?
C305 C304 H304 119.6 . . ?
C306 C305 C304 119.5(11) . . ?
C306 C305 H305 120.2 . . ?
C304 C305 H305 120.2 . . ?
C305 C306 C301 120.1(11) . . ?
C305 C306 H306 119.9 . . ?
C301 C306 H306 119.9 . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41 119.6(7) . . ?
C406 C401 C41 120.4(7) . . ?
C401 C402 C403 120.0 . . ?
C401 C402 H402 120.0 . . ?
C403 C402 H402 120.0 . . ?
C402 C403 C404 120.0 . . ?
C402 C403 H403 120.0 . . ?
C404 C403 H403 120.0 . . ?
C403 C404 C405 120.0 . . ?
C403 C404 H404 120.0 . . ?
C405 C404 H404 120.0 . . ?
C406 C405 C404 120.0 . . ?
C406 C405 H405 120.0 . . ?
C404 C405 H405 120.0 . . ?
C405 C406 C401 120.0 . . ?
C405 C406 H406 120.0 . . ?
C401 C406 H406 120.0 . . ?

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
C3 N1 C2 C1 -74.1(12) . . . . ?
C3 N1 C2 C101 157.4(9) . . . . ?
C2 N1 C3 O1 -2.1(15) . . . . ?
C2 N1 C3 C4 -179.3(8) . . . . ?
O1 C3 C4 C5 175.8(10) . . . . ?
N1 C3 C4 C5 -7.0(15) . . . . ?
O1 C3 C4 S1 -1.7(13) . . . . ?
N1 C3 C4 S1 175.5(7) . . . . ?
C7 S1 C4 C5 2.6(8) . . . . ?
C7 S1 C4 C3 -179.4(8) . . . . ?
C3 C4 C5 C6 -180.0(10) . . . . ?
S1 C4 C5 C6 -2.3(11) . . . . ?
C4 C5 C6 C7 0.7(13) . . . . ?
C4 C5 C6 C9 -177.1(9) . . . . ?
C5 C6 C7 C8 179.0(12) . . . . ?
C9 C6 C7 C8 -3.2(19) . . . . ?
C5 C6 C7 S1 1.3(11) . . . . ?
C9 C6 C7 S1 179.0(8) . . . . ?
C4 S1 C7 C6 -2.2(8) . . . . ?
C4 S1 C7 C8 179.8(10) . . . . ?
C5 C6 C9 C13 128.0(12) . . . . ?
C7 C6 C9 C13 -49.5(17) . . . . ?
C5 C6 C9 C10 -51.9(15) . . . . ?
C7 C6 C9 C10 130.6(11) . . . . ?
C13 C9 C10 F2 -133.4(11) . . . . ?
C6 C9 C10 F2 46.5(15) . . . . ?
C13 C9 C10 F1 108.1(11) . . . . ?
C6 C9 C10 F1 -72.0(12) . . . . ?
C13 C9 C10 C11 -7.7(13) . . . . ?
C6 C9 C10 C11 172.2(10) . . . . ?
F2 C10 C11 F3 -85.9(14) . . . . ?
F1 C10 C11 F3 28.8(15) . . . . ?
C9 C10 C11 F3 146.6(11) . . . . ?
F2 C10 C11 F4 31.0(12) . . . . ?
F1 C10 C11 F4 145.7(8) . . . . ?
C9 C10 C11 F4 -96.4(9) . . . . ?
F2 C10 C11 C12 142.2(11) . . . . ?
F1 C10 C11 C12 -103.1(11) . . . . ?
C9 C10 C11 C12 14.7(13) . . . . ?
F3 C11 C12 F5 -25.8(17) . . . . ?
F4 C11 C12 F5 -144.6(10) . . . . ?
C10 C11 C12 F5 106.0(11) . . . . ?
F3 C11 C12 F6 90.9(15) . . . . ?
F4 C11 C12 F6 -27.9(11) . . . . ?
C10 C11 C12 F6 -137.3(10) . . . . ?
F3 C11 C12 C13 -148.3(13) . . . . ?
F4 C11 C12 C13 92.9(11) . . . . ?
C10 C11 C12 C13 -16.5(13) . . . . ?
C6 C9 C13 C16 -1(2) . . . . ?
C10 C9 C13 C16 179.2(11) . . . . ?
C6 C9 C13 C12 177.0(11) . . . . ?
C10 C9 C13 C12 -3.1(14) . . . . ?
F5 C12 C13 C9 -107.8(11) . . . . ?
F6 C12 C13 C9 132.7(10) . . . . ?
C11 C12 C13 C9 12.9(14) . . . . ?
F5 C12 C13 C16 70.2(14) . . . . ?
F6 C12 C13 C16 -49.3(14) . . . . ?
C11 C12 C13 C16 -169.1(11) . . . . ?
C18 S2 C15 C16 0.7(8) . . . . ?
C18 S2 C15 C14 179.1(9) . . . . ?
C14 C15 C16 C17 178.5(11) . . . . ?
S2 C15 C16 C17 -3.2(12) . . . . ?
C14 C15 C16 C13 4.9(19) . . . . ?
S2 C15 C16 C13 -176.8(8) . . . . ?
C9 C13 C16 C15 -50.6(18) . . . . ?
C12 C13 C16 C15 131.8(12) . . . . ?
C9 C13 C16 C17 136.4(12) . . . . ?
C12 C13 C16 C17 -41.1(15) . . . . ?
C15 C16 C17 C18 5.1(13) . . . . ?
C13 C16 C17 C18 178.9(10) . . . . ?
C16 C17 C18 C19 -177.3(10) . . . . ?
C16 C17 C18 S2 -4.6(12) . . . . ?
C15 S2 C18 C17 2.3(9) . . . . ?
C15 S2 C18 C19 176.3(8) . . . . ?
C20 N2 C19 O2 0.0(15) . . . . ?
C20 N2 C19 C18 -176.9(9) . . . . ?
C17 C18 C19 O2 170.9(11) . . . . ?
S2 C18 C19 O2 -1.6(13) . . . . ?
C17 C18 C19 N2 -12.3(17) . . . . ?
S2 C18 C19 N2 175.3(8) . . . . ?
C19 N2 C20 C201 60.5(13) . . . . ?
C19 N2 C20 C21 -176.3(10) . . . . ?
N1 C2 C101 C102 -105.9(10) . . . . ?
C1 C2 C101 C102 126.5(10) . . . . ?
N1 C2 C101 C106 75.4(12) . . . . ?
C1 C2 C101 C106 -52.1(13) . . . . ?
C106 C101 C102 C103 1.1(15) . . . . ?
C2 C101 C102 C103 -177.6(9) . . . . ?
C101 C102 C103 C104 -0.5(15) . . . . ?
C102 C103 C104 C105 -1.7(16) . . . . ?
C103 C104 C105 C106 3.2(17) . . . . ?
C104 C105 C106 C101 -2.6(17) . . . . ?
C102 C101 C106 C105 0.5(16) . . . . ?
C2 C101 C106 C105 179.2(10) . . . . ?
N2 C20 C201 C206 47.6(13) . . . . ?
C21 C20 C201 C206 -73.6(12) . . . . ?
N2 C20 C201 C202 -132.1(10) . . . . ?
C21 C20 C201 C202 106.7(11) . . . . ?
C206 C201 C202 C203 1.9(16) . . . . ?
C20 C201 C202 C203 -178.5(10) . . . . ?
C201 C202 C203 C204 -4.3(19) . . . . ?
C202 C203 C204 C205 4(2) . . . . ?
C203 C204 C205 C206 -1(2) . . . . ?
C204 C205 C206 C201 -1(2) . . . . ?
C202 C201 C206 C205 0.8(18) . . . . ?
C20 C201 C206 C205 -178.9(11) . . . . ?
C24 N3 C23 C22 -146.1(9) . . . . ?
C24 N3 C23 C301 90.3(9) . . . . ?
C23 N3 C24 O3 5.9(13) . . . . ?
C23 N3 C24 C25 -172.2(7) . . . . ?
O3 C24 C25 C26 -161.0(9) . . . . ?
N3 C24 C25 C26 17.1(13) . . . . ?
O3 C24 C25 S3 16.1(11) . . . . ?
N3 C24 C25 S3 -165.8(6) . . . . ?
C28 S3 C25 C26 1.8(7) . . . . ?
C28 S3 C25 C24 -175.9(7) . . . . ?
C24 C25 C26 C27 174.5(8) . . . . ?
S3 C25 C26 C27 -2.8(10) . . . . ?
C25 C26 C27 C28 2.6(11) . . . . ?
C25 C26 C27 C30 -176.1(8) . . . . ?
C26 C27 C28 C29 178.8(9) . . . . ?
C30 C27 C28 C29 -2.5(14) . . . . ?
C26 C27 C28 S3 -1.2(9) . . . . ?
C30 C27 C28 S3 177.5(7) . . . . ?
C25 S3 C28 C27 -0.2(7) . . . . ?
C25 S3 C28 C29 179.7(8) . . . . ?
C28 C27 C30 C34 -51.4(14) . . . . ?
C26 C27 C30 C34 127.1(10) . . . . ?
C28 C27 C30 C31 125.4(9) . . . . ?
C26 C27 C30 C31 -56.1(12) . . . . ?
C34 C30 C31 F8 -130.5(9) . . . . ?
C27 C30 C31 F8 52.2(11) . . . . ?
C34 C30 C31 F7 107.3(9) . . . . ?
C27 C30 C31 F7 -70.1(11) . . . . ?
C34 C30 C31 C32 -10.6(10) . . . . ?
C27 C30 C31 C32 172.0(7) . . . . ?
F8 C31 C32 F10 27.7(10) . . . . ?
F7 C31 C32 F10 144.8(7) . . . . ?
C30 C31 C32 F10 -96.2(8) . . . . ?
F8 C31 C32 F9 -93.9(9) . . . . ?
F7 C31 C32 F9 23.2(10) . . . . ?
C30 C31 C32 F9 142.2(8) . . . . ?
F8 C31 C32 C33 143.1(8) . . . . ?
F7 C31 C32 C33 -99.8(8) . . . . ?
C30 C31 C32 C33 19.3(9) . . . . ?
F10 C32 C33 F11 -143.9(9) . . . . ?
F9 C32 C33 F11 -25.0(13) . . . . ?
C31 C32 C33 F11 98.7(10) . . . . ?
F10 C32 C33 F12 -25.9(11) . . . . ?
F9 C32 C33 F12 93.0(10) . . . . ?
C31 C32 C33 F12 -143.3(8) . . . . ?
F10 C32 C33 C34 96.4(9) . . . . ?
F9 C32 C33 C34 -144.8(8) . . . . ?
C31 C32 C33 C34 -21.0(9) . . . . ?
C27 C30 C34 C37 -3.2(15) . . . . ?
C31 C30 C34 C37 179.7(8) . . . . ?
C27 C30 C34 C33 173.8(9) . . . . ?
C31 C30 C34 C33 -3.3(10) . . . . ?
F11 C33 C34 C30 -103.8(9) . . . . ?
F12 C33 C34 C30 137.2(9) . . . . ?
C32 C33 C34 C30 15.8(10) . . . . ?
F11 C33 C34 C37 73.4(11) . . . . ?
F12 C33 C34 C37 -45.7(12) . . . . ?
C32 C33 C34 C37 -167.1(8) . . . . ?
C39 S4 C36 C37 -0.7(9) . . . . ?
C39 S4 C36 C35 -178.3(9) . . . . ?
C35 C36 C37 C38 176.0(11) . . . . ?
S4 C36 C37 C38 -1.2(12) . . . . ?
C35 C36 C37 C34 -6.1(19) . . . . ?
S4 C36 C37 C34 176.7(8) . . . . ?
C30 C34 C37 C36 -47.8(15) . . . . ?
C33 C34 C37 C36 135.5(11) . . . . ?
C30 C34 C37 C38 129.8(11) . . . . ?
C33 C34 C37 C38 -46.9(14) . . . . ?
C36 C37 C38 C39 3.0(13) . . . . ?
C34 C37 C38 C39 -174.9(9) . . . . ?
C37 C38 C39 C40 173.3(10) . . . . ?
C37 C38 C39 S4 -3.5(11) . . . . ?
C36 S4 C39 C38 2.5(8) . . . . ?
C36 S4 C39 C40 -174.9(8) . . . . ?
C41 N4 C40 O4 2.2(14) . . . . ?
C41 N4 C40 C39 -175.6(8) . . . . ?
C38 C39 C40 O4 -164.1(10) . . . . ?
S4 C39 C40 O4 12.7(12) . . . . ?
C38 C39 C40 N4 13.9(15) . . . . ?
S4 C39 C40 N4 -169.4(7) . . . . ?
C40 N4 C41 C401 154.9(8) . . . . ?
C40 N4 C41 C42 -77.8(12) . . . . ?
N3 C23 C301 C302 -125.0(9) . . . . ?
C22 C23 C301 C302 112.2(10) . . . . ?
N3 C23 C301 C306 55.9(10) . . . . ?
C22 C23 C301 C306 -66.8(12) . . . . ?
C306 C301 C302 C303 0.6(14) . . . . ?
C23 C301 C302 C303 -178.5(9) . . . . ?
C301 C302 C303 C304 -0.3(16) . . . . ?
C302 C303 C304 C305 -0.5(17) . . . . ?
C303 C304 C305 C306 0.9(18) . . . . ?
C304 C305 C306 C301 -0.6(17) . . . . ?
C302 C301 C306 C305 -0.1(15) . . . . ?
C23 C301 C306 C305 179.0(10) . . . . ?
N4 C41 C401 C402 -91.8(8) . . . . ?
C42 C41 C401 C402 143.0(8) . . . . ?
N4 C41 C401 C406 86.4(8) . . . . ?
C42 C41 C401 C406 -38.8(10) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41 C401 C402 C403 178.2(7) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41 C401 C406 C405 -178.2(7) . . . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method 'vapor diffusion method'
_chemical_properties_physical    Photo-sensitive
