# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_th2f5scf3_multiscan
_database_code_depnum_ccdc_archive 'CCDC 1854456'
_audit_update_record             
;
2018-07-08 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_th2f5scf3_multiscan 
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Th1             3.42 eA-3  
RESPONSE: Non-optimal multi-scan absorption correction 
          due to trapezoidal crystal shape.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
 C53 H35 N7 F20 S3 Th2, 2(C5 H5 N) 
;
_chemical_formula_sum            'C63 H45 F20 N9 S3 Th2'
_chemical_formula_weight         1868.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.1776(10)
_cell_length_b                   12.1625(11)
_cell_length_c                   25.368(2)
_cell_angle_alpha                81.4051(15)
_cell_angle_beta                 86.7035(15)
_cell_angle_gamma                74.0481(15)
_cell_volume                     3278.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.51

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             1788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    4.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0212
_exptl_absorpt_correction_T_max  0.0526
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38001
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         28.912
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17263
_reflns_number_gt                14653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_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)+(0.0300P)²+4.5000P] 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_number_reflns         17263
_refine_ls_number_parameters     905
_refine_ls_number_restraints     1635
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.097
_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
Th1 Th 0.67008(2) 0.77820(2) 0.25930(2) 0.02770(4) Uani 1 1 d . U . . .
Th2 Th 0.70921(2) 1.06911(2) 0.20246(2) 0.02536(4) Uani 1 1 d . U . . .
S1 S 0.81215(10) 0.75977(10) 0.35633(4) 0.0342(2) Uani 1 1 d . U . . .
S2 S 0.90179(10) 0.96855(9) 0.12743(4) 0.0318(2) Uani 1 1 d . U . . .
S3 S 0.44336(10) 1.18973(10) 0.21898(4) 0.0336(2) Uani 1 1 d . U . . .
F1 F 0.8240(2) 0.87693(19) 0.23703(9) 0.0301(5) Uani 1 1 d . U . . .
F2 F 0.6094(2) 0.9725(2) 0.27434(9) 0.0318(5) Uani 1 1 d . U . . .
F3 F 0.6288(2) 0.91846(19) 0.18208(9) 0.0290(5) Uani 1 1 d . U . . .
F4 F 0.6462(2) 0.6085(2) 0.28791(10) 0.0364(6) Uani 1 1 d . U . . .
F5 F 0.7402(2) 1.2349(2) 0.17325(10) 0.0338(5) Uani 1 1 d . U . . .
F6 F 0.6519(3) 0.9021(2) 0.43483(13) 0.0550(8) Uani 1 1 d . U . . .
F7 F 0.5349(3) 0.8298(3) 0.52181(14) 0.0699(10) Uani 1 1 d . U . . .
F8 F 0.5501(3) 0.6005(3) 0.54964(12) 0.0629(9) Uani 1 1 d . U . . .
F9 F 0.6861(3) 0.4471(3) 0.48790(12) 0.0572(8) Uani 1 1 d . U . . .
F10 F 0.8054(3) 0.5155(2) 0.40049(11) 0.0490(7) Uani 1 1 d . U . . .
F11 F 0.7856(3) 0.9379(2) 0.02855(10) 0.0404(6) Uani 1 1 d . U . . .
F12 F 0.7639(3) 1.0691(3) -0.06611(11) 0.0513(7) Uani 1 1 d . U . . .
F13 F 0.8557(3) 1.2582(2) -0.08373(11) 0.0513(7) Uani 1 1 d . U . . .
F14 F 0.9705(3) 1.3117(2) -0.00294(12) 0.0515(7) Uani 1 1 d . U . . .
F15 F 0.9923(3) 1.1826(3) 0.09255(11) 0.0461(7) Uani 1 1 d . U . . .
F16 F 0.2686(3) 1.1909(3) 0.13375(12) 0.0469(7) Uani 1 1 d . U . . .
F17 F 0.1935(3) 1.3506(3) 0.04914(12) 0.0521(7) Uani 1 1 d . U . . .
F18 F 0.2754(3) 1.5433(3) 0.03210(12) 0.0534(8) Uani 1 1 d . U . . .
F19 F 0.4256(3) 1.5801(2) 0.10479(13) 0.0528(7) Uani 1 1 d . U . . .
F20 F 0.4978(3) 1.4241(2) 0.19110(11) 0.0456(7) Uani 1 1 d . U . . .
C1 C 0.7342(4) 0.7127(4) 0.41357(16) 0.0329(9) Uani 1 1 d . U . . .
C2 C 0.6646(5) 0.7874(4) 0.44672(19) 0.0398(10) Uani 1 1 d . U . . .
C3 C 0.6026(5) 0.7514(5) 0.4923(2) 0.0463(11) Uani 1 1 d . U . . .
C4 C 0.6098(5) 0.6373(5) 0.50573(19) 0.0454(11) Uani 1 1 d . U . . .
C5 C 0.6789(5) 0.5593(4) 0.47453(19) 0.0432(11) Uani 1 1 d . U . . .
C6 C 0.7396(4) 0.5967(4) 0.42934(17) 0.0368(9) Uani 1 1 d . U . . .
C7 C 0.8890(4) 1.0545(4) 0.06500(16) 0.0296(8) Uani 1 1 d . U . . .
C8 C 0.8333(4) 1.0300(3) 0.02236(17) 0.0307(8) Uani 1 1 d . U . . .
C9 C 0.8216(4) 1.0965(4) -0.02702(17) 0.0367(9) Uani 1 1 d . U . . .
C10 C 0.8679(4) 1.1921(4) -0.03574(18) 0.0381(10) Uani 1 1 d . U . . .
C11 C 0.9252(4) 1.2188(4) 0.00514(19) 0.0375(10) Uani 1 1 d . U . . .
C12 C 0.9352(4) 1.1508(4) 0.05418(18) 0.0336(9) Uani 1 1 d . U . . .
C13 C 0.3901(4) 1.2977(4) 0.16542(17) 0.0309(8) Uani 1 1 d . U . . .
C14 C 0.3085(4) 1.2859(4) 0.12810(18) 0.0339(9) Uani 1 1 d . U . . .
C15 C 0.2683(4) 1.3683(4) 0.08437(18) 0.0377(10) Uani 1 1 d . U . . .
C16 C 0.3083(4) 1.4669(4) 0.07652(18) 0.0387(10) Uani 1 1 d . U . . .
C17 C 0.3862(4) 1.4836(4) 0.11282(19) 0.0373(10) Uani 1 1 d . U . . .
C18 C 0.4233(4) 1.4013(4) 0.15611(18) 0.0335(9) Uani 1 1 d . U . . .
N1 N 0.6985(3) 0.6766(3) 0.16954(14) 0.0329(7) Uani 1 1 d . U . . .
C19 C 0.7060(5) 0.5636(4) 0.17316(19) 0.0396(10) Uani 1 1 d . U . . .
H19 H 0.679097 0.526401 0.205481 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7501(5) 0.4990(4) 0.1329(2) 0.0481(12) Uani 1 1 d . U . . .
H20 H 0.753264 0.419302 0.137295 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7898(5) 0.5513(4) 0.0859(2) 0.0454(11) Uani 1 1 d . U . . .
H21 H 0.822904 0.507756 0.057792 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7808(5) 0.6678(4) 0.08019(19) 0.0403(10) Uani 1 1 d . U . . .
H22 H 0.805116 0.706519 0.047712 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7357(4) 0.7269(4) 0.12282(17) 0.0336(9) Uani 1 1 d . U . . .
H23 H 0.730731 0.806953 0.119021 0.040 Uiso 1 1 calc R U . . .
N2 N 0.8931(3) 0.6292(3) 0.24616(14) 0.0320(7) Uani 1 1 d . U . . .
C24 C 0.9239(4) 0.5267(4) 0.27793(18) 0.0363(9) Uani 1 1 d . U . . .
H24 H 0.872057 0.514192 0.307965 0.044 Uiso 1 1 calc R U . . .
C25 C 1.0274(5) 0.4398(4) 0.2685(2) 0.0425(11) Uani 1 1 d . U . . .
H25 H 1.046854 0.368903 0.291936 0.051 Uiso 1 1 calc R U . . .
C26 C 1.1028(5) 0.4561(4) 0.2249(2) 0.0486(12) Uani 1 1 d . U . . .
H26 H 1.174112 0.396698 0.217265 0.058 Uiso 1 1 calc R U . . .
C27 C 1.0720(4) 0.5612(4) 0.1925(2) 0.0429(11) Uani 1 1 d . U . . .
H27 H 1.122310 0.575620 0.162208 0.052 Uiso 1 1 calc R U . . .
C28 C 0.9678(4) 0.6448(4) 0.20466(18) 0.0365(9) Uani 1 1 d . U . . .
H28 H 0.948205 0.717239 0.182371 0.044 Uiso 1 1 calc R U . . .
N3 N 0.4975(3) 0.8054(3) 0.33993(15) 0.0387(9) Uani 1 1 d . U . . .
C29 C 0.4586(5) 0.7149(5) 0.3643(2) 0.0472(12) Uani 1 1 d . U . . .
H29 H 0.493079 0.641840 0.352620 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3716(5) 0.7222(5) 0.4052(2) 0.0534(14) Uani 1 1 d . U . . .
H30 H 0.346416 0.656004 0.420931 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3218(5) 0.8268(6) 0.4229(2) 0.0611(16) Uani 1 1 d . U . . .
H31 H 0.262883 0.833854 0.451610 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3593(5) 0.9226(5) 0.3981(3) 0.0614(16) Uani 1 1 d . U . . .
H32 H 0.325214 0.996682 0.408790 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4478(4) 0.9065(5) 0.3573(2) 0.0477(12) Uani 1 1 d . U . . .
H33 H 0.474494 0.971297 0.340807 0.057 Uiso 1 1 calc R U . . .
N4 N 0.4437(3) 0.7992(3) 0.22697(14) 0.0336(8) Uani 1 1 d . U . . .
C34 C 0.3960(5) 0.7080(4) 0.2349(2) 0.0453(12) Uani 1 1 d . U . . .
H34 H 0.446056 0.636069 0.251440 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2763(5) 0.7147(5) 0.2200(2) 0.0552(14) Uani 1 1 d . U . . .
H35 H 0.244394 0.649066 0.227355 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2051(4) 0.8168(4) 0.1947(2) 0.0445(11) Uani 1 1 d . U . . .
H36 H 0.123795 0.822726 0.183271 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2525(4) 0.9105(4) 0.18606(18) 0.0374(10) Uani 1 1 d . U . . .
H37 H 0.204638 0.982479 0.168621 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3712(4) 0.8989(4) 0.20306(18) 0.0345(9) Uani 1 1 d . U . . .
H38 H 0.402857 0.964767 0.197513 0.041 Uiso 1 1 calc R U . . .
N5 N 0.9288(3) 1.0638(3) 0.24453(14) 0.0315(7) Uani 1 1 d . U . . .
C39 C 0.9908(4) 1.1403(4) 0.22388(19) 0.0352(9) Uani 1 1 d . U . . .
H39 H 0.959003 1.192798 0.193060 0.042 Uiso 1 1 calc R U . . .
C40 C 1.1000(4) 1.1463(4) 0.2457(2) 0.0402(10) Uani 1 1 d . U . . .
H40 H 1.141886 1.201482 0.229779 0.048 Uiso 1 1 calc R U . . .
C41 C 1.1461(5) 1.0720(5) 0.2903(2) 0.0478(12) Uani 1 1 d . U . . .
H41 H 1.220384 1.074605 0.305950 0.057 Uiso 1 1 calc R U . . .
C42 C 1.0826(5) 0.9934(5) 0.3121(2) 0.0513(13) Uani 1 1 d . U . . .
H42 H 1.111685 0.941510 0.343394 0.062 Uiso 1 1 calc R U . . .
C43 C 0.9757(4) 0.9906(4) 0.28782(18) 0.0393(10) Uani 1 1 d . U . . .
H43 H 0.933918 0.934466 0.302540 0.047 Uiso 1 1 calc R U . . .
N6 N 0.6932(3) 1.1683(3) 0.29207(14) 0.0312(7) Uani 1 1 d . U . . .
C44 C 0.6893(4) 1.2800(4) 0.28754(19) 0.0378(10) Uani 1 1 d . U . . .
H44 H 0.692499 1.321542 0.252883 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6808(5) 1.3380(4) 0.3312(2) 0.0436(11) Uani 1 1 d . U . . .
H45 H 0.678613 1.417466 0.326644 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6757(5) 1.2778(4) 0.3813(2) 0.0490(12) Uani 1 1 d . U . . .
H46 H 0.668003 1.315467 0.412001 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6818(5) 1.1620(4) 0.3863(2) 0.0462(12) Uani 1 1 d . U . . .
H47 H 0.680422 1.118396 0.420527 0.055 Uiso 1 1 calc R U . . .
C48 C 0.6899(4) 1.1105(4) 0.34119(18) 0.0366(9) Uani 1 1 d . U . . .
H48 H 0.693163 1.030798 0.344913 0.044 Uiso 1 1 calc R U . . .
N7 N 0.6040(3) 1.1356(3) 0.10576(14) 0.0302(7) Uani 1 1 d . U . . .
C49 C 0.6179(4) 1.2323(4) 0.07480(17) 0.0331(9) Uani 1 1 d . U . . .
H49 H 0.667186 1.274743 0.087582 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5635(4) 1.2723(4) 0.02538(18) 0.0386(10) Uani 1 1 d . U . . .
H50 H 0.576016 1.340305 0.004785 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4920(5) 1.2125(4) 0.00680(19) 0.0436(11) Uani 1 1 d . U . . .
H51 H 0.454750 1.237683 -0.027182 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4744(4) 1.1150(4) 0.03803(19) 0.0395(10) Uani 1 1 d . U . . .
H52 H 0.423209 1.073105 0.026247 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5321(4) 1.0794(4) 0.08649(18) 0.0349(9) Uani 1 1 d . U . . .
H53 H 0.520407 1.011368 0.107385 0.042 Uiso 1 1 calc R U . . .
N8 N 0.0929(8) 1.0773(7) 0.4450(3) 0.109(2) Uani 1 1 d . U . . .
C61 C 0.1286(9) 1.0643(8) 0.4943(3) 0.101(3) Uani 1 1 d . U . . .
H61 H 0.198073 1.001339 0.505457 0.121 Uiso 1 1 calc R U . . .
C62 C 0.0746(8) 1.1329(9) 0.5297(3) 0.094(2) Uani 1 1 d . U . . .
H62 H 0.102412 1.116669 0.565483 0.113 Uiso 1 1 calc R U . . .
C63 C -0.0209(8) 1.2268(8) 0.5143(4) 0.096(3) Uani 1 1 d . U . . .
H63 H -0.058362 1.279954 0.538314 0.116 Uiso 1 1 calc R U . . .
C64 C -0.0624(8) 1.2429(8) 0.4622(4) 0.102(3) Uani 1 1 d . U . . .
H64 H -0.129636 1.306484 0.449301 0.122 Uiso 1 1 calc R U . . .
C65 C -0.0010(7) 1.1620(8) 0.4303(3) 0.088(2) Uani 1 1 d . U . . .
H65 H -0.030289 1.169557 0.395201 0.106 Uiso 1 1 calc R U . . .
N9A N 0.3024(9) 0.4894(9) 0.3212(3) 0.057(3) Uani 0.566(14) 1 d G U P A 1
C71A C 0.2027(9) 0.5525(5) 0.3491(5) 0.064(3) Uani 0.566(14) 1 d G U P A 1
H71A H 0.177155 0.634314 0.341242 0.077 Uiso 0.566(14) 1 calc R U P A 1
C72A C 0.1404(8) 0.4959(12) 0.3884(4) 0.072(3) Uani 0.566(14) 1 d G U P A 1
H72A H 0.072220 0.539007 0.407400 0.086 Uiso 0.566(14) 1 calc R U P A 1
C73A C 0.1777(12) 0.3762(13) 0.3998(4) 0.076(4) Uani 0.566(14) 1 d G U P A 1
H73A H 0.135139 0.337472 0.426655 0.091 Uiso 0.566(14) 1 calc R U P A 1
C74A C 0.2774(13) 0.3131(6) 0.3719(5) 0.070(3) Uani 0.566(14) 1 d G U P A 1
H74A H 0.302993 0.231241 0.379751 0.084 Uiso 0.566(14) 1 calc R U P A 1
C75A C 0.3398(8) 0.3697(9) 0.3326(4) 0.061(3) Uani 0.566(14) 1 d G U P A 1
H75A H 0.407929 0.326546 0.313592 0.074 Uiso 0.566(14) 1 calc R U P A 1
N9B N 0.1469(10) 0.4321(16) 0.4007(5) 0.075(4) Uani 0.434(14) 1 d G U P A 2
C71B C 0.1696(14) 0.5300(9) 0.3708(7) 0.076(4) Uani 0.434(14) 1 d G U P A 2
H71B H 0.120551 0.604528 0.376828 0.091 Uiso 0.434(14) 1 calc R U P A 2
C72B C 0.2639(17) 0.5191(11) 0.3322(6) 0.065(4) Uani 0.434(14) 1 d G U P A 2
H72B H 0.279373 0.586036 0.311831 0.077 Uiso 0.434(14) 1 calc R U P A 2
C73B C 0.3356(12) 0.4101(16) 0.3235(5) 0.054(4) Uani 0.434(14) 1 d G U P A 2
H73B H 0.400071 0.402576 0.297088 0.065 Uiso 0.434(14) 1 calc R U P A 2
C74B C 0.3129(12) 0.3121(9) 0.3533(7) 0.068(4) Uani 0.434(14) 1 d G U P A 2
H74B H 0.361949 0.237607 0.347343 0.081 Uiso 0.434(14) 1 calc R U P A 2
C75B C 0.2186(14) 0.3231(11) 0.3919(5) 0.070(4) Uani 0.434(14) 1 d G U P A 2
H75B H 0.203127 0.256097 0.412342 0.085 Uiso 0.434(14) 1 calc R U 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
Th1 F4 2.165(2) . ?
Th1 F1 2.354(2) . ?
Th1 F2 2.355(2) . ?
Th1 F3 2.373(2) . ?
Th1 N4 2.639(4) . ?
Th1 N2 2.685(4) . ?
Th1 N1 2.712(4) . ?
Th1 N3 2.722(4) . ?
Th1 S1 2.9529(11) . ?
Th1 Th2 3.7473(3) . ?
Th2 F5 2.155(2) . ?
Th2 F3 2.382(2) . ?
Th2 F1 2.397(2) . ?
Th2 F2 2.407(2) . ?
Th2 N7 2.697(3) . ?
Th2 N6 2.703(4) . ?
Th2 N5 2.713(3) . ?
Th2 S2 2.9206(11) . ?
Th2 S3 2.9669(11) . ?
S1 C1 1.754(4) . ?
S2 C7 1.752(4) . ?
S3 C13 1.748(4) . ?
F6 C2 1.352(5) . ?
F7 C3 1.340(6) . ?
F8 C4 1.347(5) . ?
F9 C5 1.337(5) . ?
F10 C6 1.344(5) . ?
F11 C8 1.354(5) . ?
F12 C9 1.342(5) . ?
F13 C10 1.347(5) . ?
F14 C11 1.344(5) . ?
F15 C12 1.351(5) . ?
F16 C14 1.335(5) . ?
F17 C15 1.337(5) . ?
F18 C16 1.347(5) . ?
F19 C17 1.347(5) . ?
F20 C18 1.358(5) . ?
C1 C2 1.380(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.389(7) . ?
C3 C4 1.360(7) . ?
C4 C5 1.369(7) . ?
C5 C6 1.381(6) . ?
C7 C8 1.387(6) . ?
C7 C12 1.390(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.381(7) . ?
C10 C11 1.372(7) . ?
C11 C12 1.379(6) . ?
C13 C18 1.392(6) . ?
C13 C14 1.400(6) . ?
C14 C15 1.384(6) . ?
C15 C16 1.376(7) . ?
C16 C17 1.376(7) . ?
C17 C18 1.370(6) . ?
N1 C19 1.344(5) . ?
N1 C23 1.349(5) . ?
C19 C20 1.369(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N2 C28 1.330(6) . ?
N2 C24 1.348(6) . ?
C24 C25 1.373(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
N3 C33 1.332(7) . ?
N3 C29 1.346(6) . ?
C29 C30 1.377(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N4 C38 1.339(6) . ?
N4 C34 1.342(6) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N5 C43 1.338(6) . ?
N5 C39 1.337(5) . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
N6 C44 1.335(5) . ?
N6 C48 1.340(6) . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.371(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N7 C53 1.341(6) . ?
N7 C49 1.355(5) . ?
C49 C50 1.386(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.362(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
N8 C65 1.280(10) . ?
N8 C61 1.310(10) . ?
C61 C62 1.324(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.357(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
N9A C71A 1.3900 . ?
N9A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
N9B C71B 1.3900 . ?
N9B C75B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B H75B 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
F4 Th1 F1 142.17(9) . . ?
F4 Th1 F2 143.55(9) . . ?
F1 Th1 F2 65.74(8) . . ?
F4 Th1 F3 139.06(9) . . ?
F1 Th1 F3 65.23(8) . . ?
F2 Th1 F3 64.00(8) . . ?
F4 Th1 N4 78.30(10) . . ?
F1 Th1 N4 135.97(9) . . ?
F2 Th1 N4 89.86(10) . . ?
F3 Th1 N4 71.24(9) . . ?
F4 Th1 N2 74.36(10) . . ?
F1 Th1 N2 69.20(9) . . ?
F2 Th1 N2 132.80(9) . . ?
F3 Th1 N2 108.45(9) . . ?
N4 Th1 N2 133.98(11) . . ?
F4 Th1 N1 76.82(10) . . ?
F1 Th1 N1 96.02(9) . . ?
F2 Th1 N1 132.88(9) . . ?
F3 Th1 N1 68.90(9) . . ?
N4 Th1 N1 73.68(11) . . ?
N2 Th1 N1 64.52(11) . . ?
F4 Th1 N3 73.43(11) . . ?
F1 Th1 N3 128.09(10) . . ?
F2 Th1 N3 70.19(10) . . ?
F3 Th1 N3 116.78(10) . . ?
N4 Th1 N3 67.46(11) . . ?
N2 Th1 N3 134.69(11) . . ?
N1 Th1 N3 134.72(11) . . ?
F4 Th1 S1 88.33(7) . . ?
F1 Th1 S1 72.05(6) . . ?
F2 Th1 S1 80.06(6) . . ?
F3 Th1 S1 132.29(6) . . ?
N4 Th1 S1 141.98(8) . . ?
N2 Th1 S1 73.40(8) . . ?
N1 Th1 S1 137.70(8) . . ?
N3 Th1 S1 74.66(8) . . ?
F4 Th1 Th2 176.98(7) . . ?
F1 Th1 Th2 38.35(5) . . ?
F2 Th1 Th2 38.61(5) . . ?
F3 Th1 Th2 38.09(5) . . ?
N4 Th1 Th2 100.20(8) . . ?
N2 Th1 Th2 105.20(7) . . ?
N1 Th1 Th2 100.27(7) . . ?
N3 Th1 Th2 108.51(8) . . ?
S1 Th1 Th2 94.41(2) . . ?
F5 Th2 F3 145.31(8) . . ?
F5 Th2 F1 139.79(8) . . ?
F3 Th2 F1 64.43(8) . . ?
F5 Th2 F2 141.75(9) . . ?
F3 Th2 F2 63.08(8) . . ?
F1 Th2 F2 64.28(8) . . ?
F5 Th2 N7 73.62(10) . . ?
F3 Th2 N7 71.78(9) . . ?
F1 Th2 N7 125.86(9) . . ?
F2 Th2 N7 120.49(9) . . ?
F5 Th2 N6 77.04(10) . . ?
F3 Th2 N6 131.43(9) . . ?
F1 Th2 N6 98.81(9) . . ?
F2 Th2 N6 68.57(9) . . ?
N7 Th2 N6 134.58(10) . . ?
F5 Th2 N5 74.85(10) . . ?
F3 Th2 N5 131.41(9) . . ?
F1 Th2 N5 67.79(9) . . ?
F2 Th2 N5 103.32(9) . . ?
N7 Th2 N5 135.93(10) . . ?
N6 Th2 N5 64.08(11) . . ?
F5 Th2 S2 88.20(7) . . ?
F3 Th2 S2 80.42(6) . . ?
F1 Th2 S2 68.11(6) . . ?
F2 Th2 S2 128.79(6) . . ?
N7 Th2 S2 74.79(7) . . ?
N6 Th2 S2 138.03(8) . . ?
N5 Th2 S2 74.21(8) . . ?
F5 Th2 S3 88.11(7) . . ?
F3 Th2 S3 84.00(6) . . ?
F1 Th2 S3 129.47(6) . . ?
F2 Th2 S3 66.47(6) . . ?
N7 Th2 S3 72.37(7) . . ?
N6 Th2 S3 72.77(8) . . ?
N5 Th2 S3 136.03(8) . . ?
S2 Th2 S3 146.65(3) . . ?
F5 Th2 Th1 176.58(7) . . ?
F3 Th2 Th1 37.92(5) . . ?
F1 Th2 Th1 37.53(5) . . ?
F2 Th2 Th1 37.62(6) . . ?
N7 Th2 Th1 109.67(7) . . ?
N6 Th2 Th1 100.80(7) . . ?
N5 Th2 Th1 101.84(7) . . ?
S2 Th2 Th1 91.76(2) . . ?
S3 Th2 Th1 93.80(2) . . ?
C1 S1 Th1 111.20(15) . . ?
C7 S2 Th2 111.88(14) . . ?
C13 S3 Th2 110.50(14) . . ?
Th1 F1 Th2 104.12(8) . . ?
Th1 F2 Th2 103.77(9) . . ?
Th1 F3 Th2 104.00(9) . . ?
C2 C1 C6 115.0(4) . . ?
C2 C1 S1 122.6(3) . . ?
C6 C1 S1 122.4(4) . . ?
F6 C2 C1 120.0(4) . . ?
F6 C2 C3 116.8(4) . . ?
C1 C2 C3 123.2(4) . . ?
F7 C3 C4 120.9(5) . . ?
F7 C3 C2 119.6(5) . . ?
C4 C3 C2 119.5(5) . . ?
F8 C4 C3 120.5(5) . . ?
F8 C4 C5 119.9(5) . . ?
C3 C4 C5 119.6(4) . . ?
F9 C5 C4 119.6(4) . . ?
F9 C5 C6 120.4(5) . . ?
C4 C5 C6 120.0(4) . . ?
F10 C6 C5 116.8(4) . . ?
F10 C6 C1 120.6(4) . . ?
C5 C6 C1 122.5(4) . . ?
C8 C7 C12 115.0(4) . . ?
C8 C7 S2 122.1(3) . . ?
C12 C7 S2 122.9(3) . . ?
F11 C8 C9 117.0(4) . . ?
F11 C8 C7 119.8(4) . . ?
C9 C8 C7 123.2(4) . . ?
F12 C9 C8 119.9(4) . . ?
F12 C9 C10 120.4(4) . . ?
C8 C9 C10 119.7(4) . . ?
F13 C10 C11 120.8(4) . . ?
F13 C10 C9 120.1(4) . . ?
C11 C10 C9 119.1(4) . . ?
F14 C11 C10 119.6(4) . . ?
F14 C11 C12 120.5(4) . . ?
C10 C11 C12 119.9(4) . . ?
F15 C12 C11 116.6(4) . . ?
F15 C12 C7 120.3(4) . . ?
C11 C12 C7 123.1(4) . . ?
C18 C13 C14 114.5(4) . . ?
C18 C13 S3 124.0(3) . . ?
C14 C13 S3 121.6(3) . . ?
F16 C14 C15 117.7(4) . . ?
F16 C14 C13 119.6(4) . . ?
C15 C14 C13 122.7(4) . . ?
F17 C15 C16 120.1(4) . . ?
F17 C15 C14 120.0(4) . . ?
C16 C15 C14 119.8(4) . . ?
F18 C16 C17 120.8(4) . . ?
F18 C16 C15 119.5(4) . . ?
C17 C16 C15 119.6(4) . . ?
F19 C17 C18 121.3(4) . . ?
F19 C17 C16 119.3(4) . . ?
C18 C17 C16 119.4(4) . . ?
F20 C18 C17 116.5(4) . . ?
F20 C18 C13 119.5(4) . . ?
C17 C18 C13 124.0(4) . . ?
C19 N1 C23 116.6(4) . . ?
C19 N1 Th1 119.8(3) . . ?
C23 N1 Th1 121.7(3) . . ?
N1 C19 C20 123.7(4) . . ?
N1 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N1 C23 C22 123.3(4) . . ?
N1 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C28 N2 C24 117.6(4) . . ?
C28 N2 Th1 122.4(3) . . ?
C24 N2 Th1 119.4(3) . . ?
N2 C24 C25 122.5(4) . . ?
N2 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 118.2(5) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N2 C28 C27 123.1(4) . . ?
N2 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C33 N3 C29 116.8(4) . . ?
C33 N3 Th1 122.7(3) . . ?
C29 N3 Th1 120.5(3) . . ?
N3 C29 C30 123.6(6) . . ?
N3 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C29 118.9(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 118.8(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 118.0(6) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N3 C33 C32 123.8(5) . . ?
N3 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C38 N4 C34 117.2(4) . . ?
C38 N4 Th1 122.7(3) . . ?
C34 N4 Th1 120.1(3) . . ?
N4 C34 C35 122.6(5) . . ?
N4 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 119.0(4) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N4 C38 C37 123.0(4) . . ?
N4 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C43 N5 C39 117.5(4) . . ?
C43 N5 Th2 122.3(3) . . ?
C39 N5 Th2 120.1(3) . . ?
N5 C39 C40 122.7(4) . . ?
N5 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 118.5(5) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C41 C42 C43 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
N5 C43 C42 122.7(5) . . ?
N5 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C44 N6 C48 118.0(4) . . ?
C44 N6 Th2 118.8(3) . . ?
C48 N6 Th2 123.1(3) . . ?
N6 C44 C45 122.8(4) . . ?
N6 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
C46 C45 C44 118.4(4) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C45 C46 C47 119.0(5) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 119.2(5) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
N6 C48 C47 122.4(4) . . ?
N6 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C53 N7 C49 116.4(4) . . ?
C53 N7 Th2 123.0(3) . . ?
C49 N7 Th2 120.5(3) . . ?
N7 C49 C50 123.1(4) . . ?
N7 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C51 C50 C49 118.9(4) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 119.0(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 119.0(5) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
N7 C53 C52 123.4(4) . . ?
N7 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C65 N8 C61 117.4(8) . . ?
N8 C61 C62 124.5(9) . . ?
N8 C61 H61 117.8 . . ?
C62 C61 H61 117.8 . . ?
C61 C62 C63 119.1(9) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C64 118.0(8) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 H63 121.0 . . ?
C65 C64 C63 116.6(9) . . ?
C65 C64 H64 121.7 . . ?
C63 C64 H64 121.7 . . ?
N8 C65 C64 124.3(9) . . ?
N8 C65 H65 117.9 . . ?
C64 C65 H65 117.9 . . ?
C71A N9A C75A 120.0 . . ?
C72A C71A N9A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
N9A C71A H71A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A N9A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
N9A C75A H75A 120.0 . . ?
C71B N9B C75B 120.0 . . ?
N9B C71B C72B 120.0 . . ?
N9B C71B H71B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C74B C75B N9B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
N9B C75B H75B 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
Th1 S1 C1 C2 -100.0(4) . . . . ?
Th1 S1 C1 C6 81.0(4) . . . . ?
C6 C1 C2 F6 -179.3(4) . . . . ?
S1 C1 C2 F6 1.7(6) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
S1 C1 C2 C3 -179.8(4) . . . . ?
F6 C2 C3 F7 -0.1(7) . . . . ?
C1 C2 C3 F7 -178.7(5) . . . . ?
F6 C2 C3 C4 178.7(5) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
F7 C3 C4 F8 -1.0(8) . . . . ?
C2 C3 C4 F8 -179.8(5) . . . . ?
F7 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C4 C5 0.6(8) . . . . ?
F8 C4 C5 F9 0.2(8) . . . . ?
C3 C4 C5 F9 179.8(5) . . . . ?
F8 C4 C5 C6 179.7(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
F9 C5 C6 F10 -0.3(7) . . . . ?
C4 C5 C6 F10 -179.8(4) . . . . ?
F9 C5 C6 C1 179.6(4) . . . . ?
C4 C5 C6 C1 0.1(8) . . . . ?
C2 C1 C6 F10 -179.5(4) . . . . ?
S1 C1 C6 F10 -0.5(6) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
S1 C1 C6 C5 179.7(4) . . . . ?
Th2 S2 C7 C8 -99.6(3) . . . . ?
Th2 S2 C7 C12 81.3(4) . . . . ?
C12 C7 C8 F11 179.8(4) . . . . ?
S2 C7 C8 F11 0.6(6) . . . . ?
C12 C7 C8 C9 -1.1(6) . . . . ?
S2 C7 C8 C9 179.7(3) . . . . ?
F11 C8 C9 F12 0.6(6) . . . . ?
C7 C8 C9 F12 -178.5(4) . . . . ?
F11 C8 C9 C10 179.7(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
F12 C9 C10 F13 -0.3(7) . . . . ?
C8 C9 C10 F13 -179.3(4) . . . . ?
F12 C9 C10 C11 179.3(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
F13 C10 C11 F14 -0.4(7) . . . . ?
C9 C10 C11 F14 -180.0(4) . . . . ?
F13 C10 C11 C12 179.1(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
F14 C11 C12 F15 -0.2(6) . . . . ?
C10 C11 C12 F15 -179.8(4) . . . . ?
F14 C11 C12 C7 179.3(4) . . . . ?
C10 C11 C12 C7 -0.2(7) . . . . ?
C8 C7 C12 F15 -179.5(4) . . . . ?
S2 C7 C12 F15 -0.4(6) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
S2 C7 C12 C11 -179.9(3) . . . . ?
Th2 S3 C13 C18 -72.5(4) . . . . ?
Th2 S3 C13 C14 107.8(3) . . . . ?
C18 C13 C14 F16 -178.7(4) . . . . ?
S3 C13 C14 F16 1.1(6) . . . . ?
C18 C13 C14 C15 2.5(6) . . . . ?
S3 C13 C14 C15 -177.8(3) . . . . ?
F16 C14 C15 F17 -1.0(6) . . . . ?
C13 C14 C15 F17 177.9(4) . . . . ?
F16 C14 C15 C16 -179.2(4) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
F17 C15 C16 F18 -2.5(7) . . . . ?
C14 C15 C16 F18 175.7(4) . . . . ?
F17 C15 C16 C17 -179.4(4) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
F18 C16 C17 F19 2.8(7) . . . . ?
C15 C16 C17 F19 179.7(4) . . . . ?
F18 C16 C17 C18 -176.5(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
F19 C17 C18 F20 2.2(6) . . . . ?
C16 C17 C18 F20 -178.5(4) . . . . ?
F19 C17 C18 C13 -177.2(4) . . . . ?
C16 C17 C18 C13 2.1(7) . . . . ?
C14 C13 C18 F20 177.2(4) . . . . ?
S3 C13 C18 F20 -2.5(6) . . . . ?
C14 C13 C18 C17 -3.5(6) . . . . ?
S3 C13 C18 C17 176.8(4) . . . . ?
C23 N1 C19 C20 0.9(7) . . . . ?
Th1 N1 C19 C20 -163.3(4) . . . . ?
N1 C19 C20 C21 0.2(8) . . . . ?
C19 C20 C21 C22 -1.8(8) . . . . ?
C20 C21 C22 C23 2.1(8) . . . . ?
C19 N1 C23 C22 -0.6(6) . . . . ?
Th1 N1 C23 C22 163.3(3) . . . . ?
C21 C22 C23 N1 -0.9(7) . . . . ?
C28 N2 C24 C25 -0.6(6) . . . . ?
Th1 N2 C24 C25 170.0(4) . . . . ?
N2 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C27 1.1(8) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C24 N2 C28 C27 1.3(6) . . . . ?
Th1 N2 C28 C27 -169.0(3) . . . . ?
C26 C27 C28 N2 -0.9(7) . . . . ?
C33 N3 C29 C30 0.2(7) . . . . ?
Th1 N3 C29 C30 -179.9(4) . . . . ?
N3 C29 C30 C31 -0.7(8) . . . . ?
C29 C30 C31 C32 1.3(9) . . . . ?
C30 C31 C32 C33 -1.5(9) . . . . ?
C29 N3 C33 C32 -0.5(8) . . . . ?
Th1 N3 C33 C32 179.6(4) . . . . ?
C31 C32 C33 N3 1.1(9) . . . . ?
C38 N4 C34 C35 -0.8(8) . . . . ?
Th1 N4 C34 C35 178.3(4) . . . . ?
N4 C34 C35 C36 2.1(9) . . . . ?
C34 C35 C36 C37 -1.8(9) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C34 N4 C38 C37 -0.9(7) . . . . ?
Th1 N4 C38 C37 -180.0(3) . . . . ?
C36 C37 C38 N4 1.2(7) . . . . ?
C43 N5 C39 C40 -0.2(6) . . . . ?
Th2 N5 C39 C40 176.0(3) . . . . ?
N5 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C39 N5 C43 C42 1.4(7) . . . . ?
Th2 N5 C43 C42 -174.7(4) . . . . ?
C41 C42 C43 N5 -1.9(8) . . . . ?
C48 N6 C44 C45 -0.6(7) . . . . ?
Th2 N6 C44 C45 179.8(4) . . . . ?
N6 C44 C45 C46 -0.3(8) . . . . ?
C44 C45 C46 C47 1.4(8) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C44 N6 C48 C47 0.4(7) . . . . ?
Th2 N6 C48 C47 180.0(4) . . . . ?
C46 C47 C48 N6 0.6(8) . . . . ?
C53 N7 C49 C50 -0.9(6) . . . . ?
Th2 N7 C49 C50 -178.4(3) . . . . ?
N7 C49 C50 C51 0.4(7) . . . . ?
C49 C50 C51 C52 0.9(7) . . . . ?
C50 C51 C52 C53 -1.6(7) . . . . ?
C49 N7 C53 C52 0.2(6) . . . . ?
Th2 N7 C53 C52 177.6(3) . . . . ?
C51 C52 C53 N7 1.0(7) . . . . ?
C65 N8 C61 C62 -0.3(17) . . . . ?
N8 C61 C62 C63 -3.2(17) . . . . ?
C61 C62 C63 C64 3.6(14) . . . . ?
C62 C63 C64 C65 -0.8(13) . . . . ?
C61 N8 C65 C64 3.3(16) . . . . ?
C63 C64 C65 N8 -2.7(14) . . . . ?
C75A N9A C71A C72A 0.0 . . . . ?
N9A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C74A 0.0 . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C73A C74A C75A N9A 0.0 . . . . ?
C71A N9A C75A C74A 0.0 . . . . ?
C75B N9B C71B C72B 0.0 . . . . ?
N9B C71B C72B C73B 0.0 . . . . ?
C71B C72B C73B C74B 0.0 . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C73B C74B C75B N9B 0.0 . . . . ?
C71B N9B C75B C74B 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C43 H43 F1 0.95 2.41 2.919(5) 113.1 . yes
C33 H33 F2 0.95 2.20 2.863(5) 126.1 . yes
C48 H48 F2 0.95 2.35 2.891(5) 115.6 . yes
C23 H23 F3 0.95 2.30 2.903(5) 120.8 . yes
C38 H38 F3 0.95 2.45 2.965(5) 113.6 . yes
C53 H53 F3 0.95 2.28 2.932(5) 125.1 . yes
C19 H19 F4 0.95 2.42 3.045(6) 123.4 . yes
C24 H24 F4 0.95 2.52 2.996(5) 111.4 . yes
C29 H29 F4 0.95 2.30 2.935(6) 123.8 . yes
C34 H34 F4 0.95 2.39 3.030(6) 124.5 . yes
C39 H39 F5 0.95 2.42 3.003(5) 119.2 . yes
C44 H44 F5 0.95 2.38 3.024(5) 124.5 . yes
C49 H49 F5 0.95 2.30 2.924(5) 122.5 . yes
C24 H24 F10 0.95 2.42 3.307(5) 154.9 . yes
C39 H39 F15 0.95 2.57 3.294(5) 133.0 . yes
C43 H43 S1 0.95 2.96 3.904(5) 175.6 . yes
C38 H38 S3 0.95 3.02 3.919(5) 157.6 . yes
C45 H45 F4 0.95 2.32 3.233(5) 160.4 1_565 yes
C20 H20 F5 0.95 2.33 3.252(5) 163.1 1_545 yes
C30 H30 F9 0.95 2.52 3.297(6) 139.3 2_666 yes
C64 H64 F9 0.95 2.54 3.306(10) 137.7 1_465 yes
C64 H64 F10 0.95 2.58 3.413(10) 146.1 1_465 yes
C50 H50 F18 0.95 2.52 3.366(6) 148.4 2_685 yes
C62 H62 S1 0.95 3.00 3.757(8) 137.6 2_676 yes
C32 H32 N8 0.95 2.67 3.317(10) 125.6 . yes

_refine_diff_density_max         3.295
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_ui2f2bm_0m
_database_code_depnum_ccdc_archive 'CCDC 1854457'
_audit_update_record             
;
2018-07-08 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_ui2f2bm_0m          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0215 Ang.  
RESPONSE: Sample was twinned with 84:16 for the relative abundances 
          of the two components.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
; 
 C20 H20 F2 I2 N4 U, 2(C5 H5 N) 
;
_chemical_formula_sum            'C30 H30 F2 I2 N6 U'
_chemical_formula_weight         1004.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.809(2)
_cell_length_b                   38.747(9)
_cell_length_c                   9.755(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.859(3)
_cell_angle_gamma                90
_cell_volume                     3277.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            light_blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.876
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1599
_exptl_absorpt_correction_T_max  0.5075
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_absorpt_special_details   
; 
 C20 H20 F2 I2 N4 U, 2(C5 H5 N) 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26307
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7447
_reflns_number_gt                6783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+98.0000P] 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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7447
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_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
U1 U 0.30288(5) 0.37802(2) 0.66776(5) 0.01992(12) Uani 1 1 d . . . . .
I1 I 0.13501(11) 0.33617(2) 0.81989(10) 0.0282(2) Uani 1 1 d . . . . .
I2 I 0.38624(10) 0.44785(2) 0.55967(10) 0.02408(19) Uani 1 1 d . . . . .
F1 F 0.1301(8) 0.36541(18) 0.4451(8) 0.0248(15) Uani 1 1 d . . . . .
F2 F 0.5225(9) 0.3691(2) 0.8471(9) 0.0302(18) Uani 1 1 d . . . . .
N1 N 0.3419(13) 0.3114(3) 0.6408(13) 0.026(2) Uani 1 1 d . . . . .
N2 N 0.4590(13) 0.3631(3) 0.5189(14) 0.027(2) Uani 1 1 d . . . . .
N3 N 0.3522(13) 0.4183(3) 0.9133(13) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.0505(13) 0.4180(3) 0.5963(13) 0.023(2) Uani 1 1 d . . . . .
C1 C 0.2614(16) 0.2945(3) 0.5053(16) 0.026(3) Uani 1 1 d . . . . .
H1 H 0.182558 0.306720 0.420998 0.032 Uiso 1 1 calc R U . . .
C2 C 0.2876(18) 0.2608(4) 0.4833(19) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.228239 0.249509 0.386825 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4064(18) 0.2434(3) 0.6098(17) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.429116 0.220079 0.598908 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4882(19) 0.2599(3) 0.7466(18) 0.035(3) Uani 1 1 d . . . . .
H4 H 0.569069 0.248290 0.831556 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4524(16) 0.2938(3) 0.7610(15) 0.026(3) Uani 1 1 d . . . . .
H5 H 0.507191 0.305009 0.858290 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3902(16) 0.3634(4) 0.3638(17) 0.029(3) Uani 1 1 d . . . . .
H6 H 0.291503 0.373860 0.309006 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4590(17) 0.3490(4) 0.2796(17) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.406415 0.349281 0.169503 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6016(17) 0.3344(3) 0.356(2) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.649721 0.324365 0.300951 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6742(19) 0.3347(4) 0.516(2) 0.040(4) Uani 1 1 d . . . . .
H9 H 0.773426 0.324609 0.572905 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6022(16) 0.3495(3) 0.5932(17) 0.028(3) Uani 1 1 d . . . . .
H10 H 0.655463 0.350303 0.703296 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4832(15) 0.4365(3) 0.9787(16) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.553481 0.434148 0.937600 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5217(16) 0.4585(4) 1.1025(16) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.617262 0.470462 1.146789 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4179(15) 0.4628(4) 1.1616(16) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.439361 0.478352 1.244410 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2837(16) 0.4439(4) 1.0970(16) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.212425 0.445499 1.137147 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2543(14) 0.4227(3) 0.9732(15) 0.023(3) Uani 1 1 d . . . . .
H15 H 0.159379 0.410514 0.927141 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0505(15) 0.4516(3) 0.6296(16) 0.024(3) Uani 1 1 d . . . . .
H16 H 0.147796 0.462389 0.687721 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0787(17) 0.4717(3) 0.5864(16) 0.028(3) Uani 1 1 d . . . . .
H17 H -0.071265 0.495527 0.611149 0.033 Uiso 1 1 calc R U . . .
C18 C -0.2202(16) 0.4555(4) 0.5051(15) 0.025(3) Uani 1 1 d . . . . .
H18 H -0.312825 0.468159 0.474344 0.030 Uiso 1 1 calc R U . . .
C19 C -0.2265(15) 0.4209(3) 0.4689(16) 0.026(3) Uani 1 1 d . . . . .
H19 H -0.322534 0.409385 0.413513 0.032 Uiso 1 1 calc R U . . .
C20 C -0.0903(15) 0.4036(3) 0.5152(16) 0.025(3) Uani 1 1 d . . . . .
H20 H -0.095206 0.379933 0.488400 0.030 Uiso 1 1 calc R U . . .
N5 N 0.7659(18) 0.2903(3) 1.1696(19) 0.047(4) Uani 1 1 d . . . . .
C21 C 0.820(2) 0.2583(4) 1.161(2) 0.044(4) Uani 1 1 d . . . . .
H21 H 0.785607 0.239082 1.196735 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9188(19) 0.2528(4) 1.1045(19) 0.040(4) Uani 1 1 d . . . . .
H22 H 0.953767 0.230131 1.100680 0.048 Uiso 1 1 calc R U . . .
C23 C 0.969(2) 0.2806(4) 1.052(2) 0.044(4) Uani 1 1 d . . . . .
H23 H 1.036149 0.277208 1.007026 0.052 Uiso 1 1 calc R U . . .
C24 C 0.922(2) 0.3132(5) 1.064(2) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.957646 0.332858 1.032193 0.060 Uiso 1 1 calc R U . . .
C25 C 0.822(2) 0.3162(5) 1.126(3) 0.056(5) Uani 1 1 d . . . . .
H25 H 0.790846 0.338844 1.136691 0.067 Uiso 1 1 calc R U . . .
N6 N -0.1157(19) 0.4020(4) -0.0096(19) 0.054(4) Uani 1 1 d . . . . .
C26 C -0.0677(18) 0.4116(5) 0.139(2) 0.050(5) Uani 1 1 d . . . . .
H26 H -0.031192 0.394447 0.217437 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0703(18) 0.4451(5) 0.1776(19) 0.046(4) Uani 1 1 d . . . . .
H27 H -0.038380 0.450807 0.282979 0.055 Uiso 1 1 calc R U . . .
C28 C -0.117(2) 0.4707(4) 0.070(2) 0.042(4) Uani 1 1 d . . . . .
H28 H -0.117725 0.494151 0.098115 0.051 Uiso 1 1 calc R U . . .
C29 C -0.1654(18) 0.4612(4) -0.084(2) 0.040(4) Uani 1 1 d . . . . .
H29 H -0.196766 0.478170 -0.163323 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1663(19) 0.4280(5) -0.1179(18) 0.039(4) Uani 1 1 d . . . . .
H30 H -0.204403 0.421821 -0.223698 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 F2 2.073(8) . ?
U1 F1 2.095(7) . ?
U1 N2 2.620(11) . ?
U1 N1 2.640(11) . ?
U1 N3 2.707(11) . ?
U1 N4 2.720(11) . ?
U1 I1 3.1346(10) . ?
U1 I2 3.1475(11) . ?
N1 C1 1.350(17) . ?
N1 C5 1.352(17) . ?
N2 C6 1.337(18) . ?
N2 C10 1.351(18) . ?
N3 C11 1.338(17) . ?
N3 C15 1.347(16) . ?
N4 C16 1.342(16) . ?
N4 C20 1.349(16) . ?
C1 C2 1.370(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.35(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(19) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.40(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.378(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.374(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(17) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N5 C25 1.31(2) . ?
N5 C21 1.36(2) . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N6 C26 1.34(2) . ?
N6 C30 1.37(2) . ?
C26 C27 1.36(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.40(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.32(2) . ?
C29 H29 0.9500 . ?
C30 H30 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
F2 U1 F1 148.6(3) . . ?
F2 U1 N2 77.6(4) . . ?
F1 U1 N2 76.9(3) . . ?
F2 U1 N1 77.2(3) . . ?
F1 U1 N1 75.7(3) . . ?
N2 U1 N1 65.2(3) . . ?
F2 U1 N3 70.4(3) . . ?
F1 U1 N3 140.9(3) . . ?
N2 U1 N3 135.1(3) . . ?
N1 U1 N3 132.6(3) . . ?
F2 U1 N4 140.7(3) . . ?
F1 U1 N4 70.6(3) . . ?
N2 U1 N4 132.9(3) . . ?
N1 U1 N4 133.5(3) . . ?
N3 U1 N4 70.3(3) . . ?
F2 U1 I1 94.7(2) . . ?
F1 U1 I1 91.2(2) . . ?
N2 U1 I1 136.1(2) . . ?
N1 U1 I1 71.0(2) . . ?
N3 U1 I1 78.2(2) . . ?
N4 U1 I1 78.4(2) . . ?
F2 U1 I2 95.5(2) . . ?
F1 U1 I2 93.7(2) . . ?
N2 U1 I2 72.1(2) . . ?
N1 U1 I2 137.3(2) . . ?
N3 U1 I2 80.4(2) . . ?
N4 U1 I2 76.9(2) . . ?
I1 U1 I2 151.57(3) . . ?
C1 N1 C5 118.0(11) . . ?
C1 N1 U1 121.7(9) . . ?
C5 N1 U1 120.2(9) . . ?
C6 N2 C10 117.3(12) . . ?
C6 N2 U1 120.5(9) . . ?
C10 N2 U1 121.3(9) . . ?
C11 N3 C15 116.5(12) . . ?
C11 N3 U1 117.4(9) . . ?
C15 N3 U1 126.1(9) . . ?
C16 N4 C20 115.2(11) . . ?
C16 N4 U1 126.4(8) . . ?
C20 N4 U1 118.4(8) . . ?
N1 C1 C2 123.3(13) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 117.2(14) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 120.4(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.0(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.0(13) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C7 122.2(13) . . ?
N2 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 119.8(14) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 118.2(14) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 119.7(15) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 122.7(14) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 C11 C12 123.5(12) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 118.8(13) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.3(13) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 118.9(13) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 123.9(13) . . ?
N3 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N4 C16 C17 125.4(13) . . ?
N4 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
C16 C17 C18 116.9(12) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
C19 C18 C17 119.9(12) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 118.0(12) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
N4 C20 C19 124.5(12) . . ?
N4 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C25 N5 C21 116.2(14) . . ?
C22 C21 N5 123.3(15) . . ?
C22 C21 H21 118.4 . . ?
N5 C21 H21 118.4 . . ?
C21 C22 C23 118.9(14) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.3(14) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 117.4(16) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
N5 C25 C24 124.8(16) . . ?
N5 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C26 N6 C30 116.4(16) . . ?
N6 C26 C27 121.4(15) . . ?
N6 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 121.7(16) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 117.4(15) . . ?
C27 C28 H28 121.3 . . ?
C29 C28 H28 121.3 . . ?
C30 C29 C28 118.8(15) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 N6 124.2(15) . . ?
C29 C30 H30 117.9 . . ?
N6 C30 H30 117.9 . . ?

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
C5 N1 C1 C2 -1(2) . . . . ?
U1 N1 C1 C2 174.3(11) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
U1 N1 C5 C4 -172.7(11) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C10 N2 C6 C7 3(2) . . . . ?
U1 N2 C6 C7 -166.5(11) . . . . ?
N2 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C6 N2 C10 C9 -3.7(19) . . . . ?
U1 N2 C10 C9 165.7(10) . . . . ?
C8 C9 C10 N2 2(2) . . . . ?
C15 N3 C11 C12 1(2) . . . . ?
U1 N3 C11 C12 178.8(11) . . . . ?
N3 C11 C12 C13 -2(2) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C11 N3 C15 C14 -1(2) . . . . ?
U1 N3 C15 C14 -179.0(10) . . . . ?
C13 C14 C15 N3 2(2) . . . . ?
C20 N4 C16 C17 -1(2) . . . . ?
U1 N4 C16 C17 177.0(10) . . . . ?
N4 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -1.1(19) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 N4 C20 C19 -1(2) . . . . ?
U1 N4 C20 C19 -178.6(11) . . . . ?
C18 C19 C20 N4 1(2) . . . . ?
C25 N5 C21 C22 -3(3) . . . . ?
N5 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C21 N5 C25 C24 4(3) . . . . ?
C23 C24 C25 N5 -1(3) . . . . ?
C30 N6 C26 C27 0(3) . . . . ?
N6 C26 C27 C28 -2(3) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 N6 -3(3) . . . . ?
C26 N6 C30 C29 2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 F1 0.95 2.37 2.972(15) 121.2 .
C6 H6 F1 0.95 2.52 3.005(16) 112.0 .
C20 H20 F1 0.95 2.50 2.953(15) 109.2 .
C26 H26 F1 0.95 2.33 3.237(17) 160.3 .
C5 H5 F2 0.95 2.49 3.024(16) 115.5 .
C10 H10 F2 0.95 2.43 3.021(17) 120.1 .
C11 H11 F2 0.95 2.64 3.014(16) 103.9 .
C15 H15 I1 0.95 3.04 3.636(13) 122.6 .
C16 H16 I2 0.95 3.17 3.665(13) 114.0 .
C7 H7 I1 0.95 3.24 4.140(15) 159.0 1_554
C9 H9 I1 0.95 3.26 4.086(17) 147.2 1_655
C22 H22 I1 0.95 3.28 4.078(15) 142.5 4_666
C24 H24 I1 0.95 3.27 3.935(17) 128.7 1_655
C5 H5 N5 0.95 2.96 3.73(2) 138.5 .
C11 H11 I2 0.95 3.30 3.765(14) 112.1 .
C20 H20 I1 0.95 3.41 3.796(13) 107.1 .

_refine_diff_density_max         1.732
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.217

