# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ssg1572
_database_code_depnum_ccdc_archive 'CCDC 1413630'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide THF solvate 11.I3.0.5THF'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 N2 S4 +, I3 -, 0.5 C4 H8 O'
_chemical_formula_sum            'C28 H26 I3 N2 O0.50 S4'
_chemical_formula_weight         907.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1189 0.1165 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4918 1.7212 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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                   9.446(6)
_cell_length_b                   17.339(11)
_cell_length_c                   37.04(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6067(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    981
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      19.24

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.004
_exptl_absorpt_coefficient_mu    2.912
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6893
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37319
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         22.516
_diffrn_reflns_theta_full        22.516
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8693
_reflns_number_gt                6035
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_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)+(0.0565P)²+88.9847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00224(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8693
_refine_ls_number_parameters     681
_refine_ls_number_restraints     942
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.057
_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
I1 I 0.4876(3) 0.82789(12) 0.34754(6) 0.0554(6) Uani 1 1 d . . . . .
I2 I 0.4942(2) 0.71632(10) 0.40841(5) 0.0405(5) Uani 1 1 d . . . . .
I3 I 0.4954(2) 0.60684(10) 0.46688(5) 0.0431(5) Uani 1 1 d . . . . .
I4 I 0.5101(2) 0.17126(11) 0.61891(6) 0.0451(5) Uani 1 1 d . . . . .
I5 I 0.5225(2) 0.30898(10) 0.57201(6) 0.0382(5) Uani 1 1 d . . . . .
I6 I 0.5217(2) 0.44820(11) 0.52829(6) 0.0469(6) Uani 1 1 d . . . . .
S1 S 0.8453(8) 0.6017(6) 0.5258(3) 0.034(2) Uani 1 1 d . U . . .
S2 S 1.1583(8) 0.6042(6) 0.5227(3) 0.039(3) Uani 1 1 d . U . . .
S3 S 0.8322(8) 0.7266(5) 0.4631(3) 0.032(2) Uani 1 1 d . U . . .
S4 S 1.1440(8) 0.7279(7) 0.4585(3) 0.041(3) Uani 1 1 d . U . . .
S5 S 0.1857(7) 0.4606(5) 0.4647(3) 0.032(2) Uani 1 1 d . U . . .
S6 S -0.1272(8) 0.4614(5) 0.4669(3) 0.036(2) Uani 1 1 d . U . . .
S7 S 0.1797(8) 0.3163(5) 0.5213(3) 0.036(2) Uani 1 1 d . U . . .
S8 S -0.1348(8) 0.3257(5) 0.5215(3) 0.037(2) Uani 1 1 d . U . . .
N1 N 1.021(2) 0.4556(12) 0.5927(6) 0.031(5) Uani 1 1 d . U . . .
N2 N 0.969(3) 0.8614(13) 0.3859(6) 0.039(5) Uani 1 1 d . U . . .
N3 N 0.016(3) 0.5957(12) 0.3921(6) 0.036(5) Uani 1 1 d . U . . .
N4 N 0.013(3) 0.1571(12) 0.5834(6) 0.038(5) Uani 1 1 d . U . . .
C1 C 1.008(3) 0.6383(13) 0.5070(7) 0.026(5) Uani 1 1 d . U . . .
C2 C 0.997(4) 0.6928(14) 0.4787(7) 0.036(5) Uani 1 1 d . U . . .
C3 C 0.930(3) 0.543(2) 0.5546(11) 0.037(7) Uani 1 1 d . U . . .
C4 C 1.081(3) 0.540(2) 0.5530(10) 0.031(6) Uani 1 1 d . U . . .
C5 C 1.141(3) 0.4878(19) 0.5763(10) 0.033(6) Uani 1 1 d . U . . .
H5 H 1.2381 0.4765 0.5803 0.040 Uiso 1 1 calc R U . . .
C6 C 0.901(3) 0.487(2) 0.5801(10) 0.035(7) Uani 1 1 d . U . . .
H6 H 0.8082 0.4735 0.5878 0.041 Uiso 1 1 calc R U . . .
C7 C 0.910(3) 0.786(2) 0.4303(10) 0.035(6) Uani 1 1 d . U . . .
C8 C 1.050(3) 0.7870(19) 0.4290(10) 0.034(6) Uani 1 1 d . U . . .
C9 C 1.084(3) 0.838(2) 0.4000(9) 0.040(7) Uani 1 1 d . U . . .
H9 H 1.1763 0.8525 0.3926 0.047 Uiso 1 1 calc R U . . .
C10 C 0.853(3) 0.8336(17) 0.4039(8) 0.028(6) Uani 1 1 d . U . . .
H10 H 0.7563 0.8443 0.3994 0.033 Uiso 1 1 calc R U . . .
C11 C 1.031(3) 0.3852(15) 0.6180(8) 0.034(6) Uani 1 1 d . U . . .
H11 H 1.0044 0.3388 0.6035 0.041 Uiso 1 1 calc R U . . .
C12 C 1.178(3) 0.3732(19) 0.6310(10) 0.043(8) Uani 1 1 d . U . . .
H12A H 1.2440 0.3796 0.6109 0.064 Uiso 1 1 calc R U . . .
H12B H 1.1867 0.3210 0.6409 0.064 Uiso 1 1 calc R U . . .
H12C H 1.1994 0.4110 0.6499 0.064 Uiso 1 1 calc R U . . .
C13 C 0.921(3) 0.3939(19) 0.6480(9) 0.040(6) Uani 1 1 d . U . . .
C14 C 0.932(3) 0.453(2) 0.6730(9) 0.046(7) Uani 1 1 d . U . . .
H14 H 0.9991 0.4928 0.6694 0.055 Uiso 1 1 calc R U . . .
C15 C 0.847(3) 0.455(2) 0.7027(9) 0.045(7) Uani 1 1 d . U . . .
H15 H 0.8594 0.4946 0.7199 0.054 Uiso 1 1 calc R U . . .
C16 C 0.745(3) 0.402(2) 0.7086(9) 0.044(7) Uani 1 1 d . U . . .
H16 H 0.6851 0.4047 0.7292 0.052 Uiso 1 1 calc R U . . .
C17 C 0.730(3) 0.342(2) 0.6838(9) 0.044(7) Uani 1 1 d . U . . .
H17 H 0.6580 0.3045 0.6867 0.053 Uiso 1 1 calc R U . . .
C18 C 0.827(3) 0.3379(19) 0.6531(9) 0.037(6) Uani 1 1 d . U . . .
H18 H 0.8232 0.2954 0.6369 0.044 Uiso 1 1 calc R U . . .
C19 C 0.958(3) 0.9206(16) 0.3548(8) 0.037(6) Uani 1 1 d . U . . .
H19 H 0.8568 0.9366 0.3532 0.045 Uiso 1 1 calc R U . . .
C20 C 1.042(3) 0.9919(17) 0.3614(9) 0.044(7) Uani 1 1 d . U . . .
H20A H 1.1425 0.9786 0.3638 0.066 Uiso 1 1 calc R U . . .
H20B H 1.0094 1.0165 0.3838 0.066 Uiso 1 1 calc R U . . .
H20C H 1.0295 1.0276 0.3412 0.066 Uiso 1 1 calc R U . . .
C21 C 0.989(4) 0.8733(14) 0.3214(7) 0.034(5) Uani 1 1 d . U . . .
C22 C 1.122(3) 0.878(2) 0.3053(10) 0.044(7) Uani 1 1 d . U . . .
H22 H 1.1942 0.9083 0.3161 0.053 Uiso 1 1 calc R U . . .
C23 C 1.148(4) 0.839(2) 0.2737(10) 0.053(8) Uani 1 1 d . U . . .
H23 H 1.2411 0.8391 0.2640 0.063 Uiso 1 1 calc R U . . .
C24 C 1.042(4) 0.7997(19) 0.2556(9) 0.051(8) Uani 1 1 d . U . . .
H24 H 1.0599 0.7782 0.2325 0.062 Uiso 1 1 calc R U . . .
C25 C 0.907(4) 0.792(2) 0.2721(10) 0.052(8) Uani 1 1 d . U . . .
H25 H 0.8352 0.7608 0.2615 0.062 Uiso 1 1 calc R U . . .
C26 C 0.884(3) 0.832(2) 0.3050(9) 0.040(7) Uani 1 1 d . U . . .
H26 H 0.7928 0.8304 0.3159 0.049 Uiso 1 1 calc R U . . .
C27 C 0.030(3) 0.4219(15) 0.4811(7) 0.033(6) Uani 1 1 d . U . . .
C28 C 0.030(3) 0.3627(14) 0.5063(7) 0.026(5) Uani 1 1 d . U . . .
C29 C 0.097(3) 0.518(2) 0.4330(10) 0.040(7) Uani 1 1 d . U . . .
C30 C -0.054(3) 0.5210(16) 0.4359(9) 0.025(6) Uani 1 1 d . U . . .
C31 C -0.096(3) 0.574(2) 0.4097(10) 0.035(6) Uani 1 1 d . U . . .
H31 H -0.1903 0.5903 0.4055 0.041 Uiso 1 1 calc R U . . .
C32 C 0.143(3) 0.5636(18) 0.4062(9) 0.031(6) Uani 1 1 d . U . . .
H32 H 0.2375 0.5722 0.3984 0.037 Uiso 1 1 calc R U . . .
C33 C 0.089(3) 0.250(2) 0.5472(11) 0.036(7) Uani 1 1 d . U . . .
C34 C -0.063(3) 0.253(2) 0.5471(10) 0.031(6) Uani 1 1 d . U . . .
C35 C -0.109(3) 0.198(2) 0.5704(10) 0.032(6) Uani 1 1 d . U . . .
H35 H -0.2048 0.1891 0.5771 0.038 Uiso 1 1 calc R U . . .
C36 C 0.133(3) 0.190(2) 0.5700(11) 0.037(7) Uani 1 1 d . U . . .
H36 H 0.2277 0.1754 0.5750 0.044 Uiso 1 1 calc R U . . .
C37 C 0.003(4) 0.6495(16) 0.3589(7) 0.044(6) Uani 1 1 d . U . . .
H37 H -0.0395 0.6999 0.3662 0.053 Uiso 1 1 calc R U . . .
C38 C 0.142(3) 0.6624(17) 0.3416(8) 0.028(6) Uani 1 1 d . U . . .
H38A H 0.2123 0.6762 0.3601 0.042 Uiso 1 1 calc R U . . .
H38B H 0.1344 0.7045 0.3241 0.042 Uiso 1 1 calc R U . . .
H38C H 0.1724 0.6152 0.3293 0.042 Uiso 1 1 calc R U . . .
C39 C -0.103(3) 0.6031(19) 0.3347(9) 0.041(6) Uani 1 1 d . U . . .
C40 C -0.069(4) 0.531(2) 0.3224(9) 0.053(8) Uani 1 1 d . U . . .
H40 H 0.0218 0.5107 0.3272 0.063 Uiso 1 1 calc R U . . .
C41 C -0.168(4) 0.487(2) 0.3026(10) 0.056(8) Uani 1 1 d . U . . .
H41 H -0.1437 0.4381 0.2932 0.067 Uiso 1 1 calc R U . . .
C42 C -0.301(4) 0.518(2) 0.2975(11) 0.062(9) Uani 1 1 d . U . . .
H42 H -0.3709 0.4874 0.2858 0.074 Uiso 1 1 calc R U . . .
C43 C -0.337(4) 0.589(2) 0.3081(10) 0.059(8) Uani 1 1 d . U . . .
H43 H -0.4281 0.6089 0.3028 0.070 Uiso 1 1 calc R U . . .
C44 C -0.236(4) 0.635(2) 0.3275(10) 0.051(7) Uani 1 1 d . U . . .
H44 H -0.2592 0.6853 0.3354 0.061 Uiso 1 1 calc R U . . .
C45 C 0.002(4) 0.0943(14) 0.6094(7) 0.036(5) Uani 1 1 d . U . . .
H45 H -0.0853 0.0643 0.6032 0.043 Uiso 1 1 calc R U . . .
C46 C 0.122(3) 0.0405(17) 0.6078(9) 0.040(7) Uani 1 1 d . U . . .
H46A H 0.1861 0.0559 0.5883 0.060 Uiso 1 1 calc R U . . .
H46B H 0.0870 -0.0118 0.6032 0.060 Uiso 1 1 calc R U . . .
H46C H 0.1730 0.0414 0.6309 0.060 Uiso 1 1 calc R U . . .
C47 C -0.020(3) 0.1277(14) 0.6477(7) 0.030(5) Uani 1 1 d . U . . .
C48 C 0.086(3) 0.168(2) 0.6630(9) 0.047(7) Uani 1 1 d . U . . .
H48 H 0.1710 0.1757 0.6498 0.056 Uiso 1 1 calc R U . . .
C49 C 0.075(4) 0.200(2) 0.6973(10) 0.056(8) Uani 1 1 d . U . . .
H49 H 0.1458 0.2340 0.7058 0.067 Uiso 1 1 calc R U . . .
C50 C -0.037(4) 0.181(2) 0.7189(10) 0.060(8) Uani 1 1 d . U . . .
H50 H -0.0391 0.1952 0.7437 0.072 Uiso 1 1 calc R U . . .
C51 C -0.149(4) 0.141(2) 0.7035(10) 0.053(8) Uani 1 1 d . U . . .
H51 H -0.2352 0.1356 0.7165 0.063 Uiso 1 1 calc R U . . .
C52 C -0.138(4) 0.107(2) 0.6687(10) 0.055(8) Uani 1 1 d . U . . .
H52 H -0.2072 0.0715 0.6600 0.066 Uiso 1 1 calc R U . . .
O1 O -0.264(5) -0.151(3) 0.7763(12) 0.132(11) Uani 1 1 d . U . . .
C53 C -0.150(6) -0.127(3) 0.7499(15) 0.103(13) Uani 1 1 d . U . . .
H53A H -0.0546 -0.1312 0.7609 0.123 Uiso 1 1 calc R U . . .
H53B H -0.1531 -0.1590 0.7278 0.123 Uiso 1 1 calc R U . . .
C54 C -0.185(5) -0.046(3) 0.7420(14) 0.097(12) Uani 1 1 d . U . . .
H54A H -0.2186 -0.0412 0.7167 0.116 Uiso 1 1 calc R U . . .
H54B H -0.1007 -0.0131 0.7450 0.116 Uiso 1 1 calc R U . . .
C55 C -0.303(6) -0.020(3) 0.7683(16) 0.118(14) Uani 1 1 d . U . . .
H55A H -0.3698 0.0170 0.7570 0.142 Uiso 1 1 calc R U . . .
H55B H -0.2649 0.0016 0.7909 0.142 Uiso 1 1 calc R U . . .
C56 C -0.379(6) -0.109(3) 0.7745(18) 0.118(14) Uani 1 1 d . U . . .
H56A H -0.4342 -0.1121 0.7972 0.141 Uiso 1 1 calc R U . . .
H56B H -0.4389 -0.1247 0.7539 0.141 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
I1 I2 2.971(3) . ?
I2 I3 2.880(3) . ?
I4 I5 2.955(3) . ?
I5 I6 2.907(3) . ?
S1 C1 1.80(3) . ?
S1 C3 1.68(4) . ?
S2 C1 1.64(3) . ?
S2 C4 1.74(4) . ?
S3 C2 1.76(3) . ?
S3 C7 1.76(4) . ?
S4 C2 1.69(3) . ?
S4 C8 1.74(3) . ?
S5 C27 1.72(3) . ?
S5 C29 1.76(4) . ?
S6 C27 1.72(3) . ?
S6 C30 1.69(3) . ?
S7 C28 1.72(3) . ?
S7 C33 1.73(4) . ?
S8 C28 1.78(3) . ?
S8 C34 1.72(3) . ?
N1 C5 1.40(4) . ?
N1 C6 1.35(4) . ?
N1 C11 1.54(3) . ?
N2 C9 1.27(4) . ?
N2 C10 1.37(4) . ?
N2 C19 1.55(4) . ?
N3 C31 1.30(4) . ?
N3 C32 1.42(4) . ?
N3 C37 1.55(3) . ?
N4 C35 1.44(4) . ?
N4 C36 1.37(4) . ?
N4 C45 1.46(3) . ?
C1 C2 1.42(3) . ?
C3 C4 1.43(3) . ?
C3 C6 1.37(5) . ?
C4 C5 1.37(5) . ?
C5 H5 0.950 . ?
C6 H6 0.950 . ?
C7 C8 1.33(4) . ?
C7 C10 1.38(5) . ?
C8 C9 1.43(5) . ?
C9 H9 0.950 . ?
C10 H10 0.950 . ?
C11 H11 1.000 . ?
C11 C12 1.48(4) . ?
C11 C13 1.53(4) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 C14 1.38(5) . ?
C13 C18 1.33(4) . ?
C14 H14 0.950 . ?
C14 C15 1.36(4) . ?
C15 H15 0.950 . ?
C15 C16 1.35(5) . ?
C16 H16 0.950 . ?
C16 C17 1.39(5) . ?
C17 H17 0.950 . ?
C17 C18 1.46(4) . ?
C18 H18 0.950 . ?
C19 H19 1.000 . ?
C19 C20 1.49(4) . ?
C19 C21 1.51(4) . ?
C20 H20A 0.980 . ?
C20 H20B 0.980 . ?
C20 H20C 0.980 . ?
C21 C22 1.39(5) . ?
C21 C26 1.37(4) . ?
C22 H22 0.950 . ?
C22 C23 1.37(5) . ?
C23 H23 0.950 . ?
C23 C24 1.38(5) . ?
C24 H24 0.950 . ?
C24 C25 1.42(5) . ?
C25 H25 0.950 . ?
C25 C26 1.42(5) . ?
C26 H26 0.950 . ?
C27 C28 1.39(4) . ?
C29 C30 1.43(4) . ?
C29 C32 1.34(5) . ?
C30 C31 1.39(4) . ?
C31 H31 0.950 . ?
C32 H32 0.950 . ?
C33 C34 1.43(4) . ?
C33 C36 1.40(5) . ?
C34 C35 1.35(5) . ?
C35 H35 0.950 . ?
C36 H36 0.950 . ?
C37 H37 1.000 . ?
C37 C38 1.48(4) . ?
C37 C39 1.57(4) . ?
C38 H38A 0.980 . ?
C38 H38B 0.980 . ?
C38 H38C 0.980 . ?
C39 C40 1.36(5) . ?
C39 C44 1.39(5) . ?
C40 H40 0.950 . ?
C40 C41 1.41(5) . ?
C41 H41 0.950 . ?
C41 C42 1.38(5) . ?
C42 H42 0.950 . ?
C42 C43 1.33(5) . ?
C43 H43 0.950 . ?
C43 C44 1.43(5) . ?
C44 H44 0.950 . ?
C45 H45 1.000 . ?
C45 C46 1.47(4) . ?
C45 C47 1.54(4) . ?
C46 H46A 0.980 . ?
C46 H46B 0.980 . ?
C46 H46C 0.980 . ?
C47 C48 1.35(4) . ?
C47 C52 1.41(4) . ?
C48 H48 0.950 . ?
C48 C49 1.38(5) . ?
C49 H49 0.950 . ?
C49 C50 1.37(5) . ?
C50 H50 0.950 . ?
C50 C51 1.39(5) . ?
C51 H51 0.950 . ?
C51 C52 1.42(5) . ?
C52 H52 0.950 . ?
O1 C53 1.51(6) . ?
O1 C56 1.30(6) . ?
C53 H53A 0.990 . ?
C53 H53B 0.990 . ?
C53 C54 1.47(7) . ?
C54 H54A 0.990 . ?
C54 H54B 0.990 . ?
C54 C55 1.55(7) . ?
C55 H55A 0.990 . ?
C55 H55B 0.990 . ?
C55 C56 1.72(8) . ?
C56 H56A 0.990 . ?
C56 H56B 0.990 . ?

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
I1 I2 I3 178.84(11) . . ?
I4 I5 I6 176.73(10) . . ?
C1 S1 C3 93.1(14) . . ?
C1 S2 C4 95.4(14) . . ?
C2 S3 C7 93.1(14) . . ?
C2 S4 C8 94.1(14) . . ?
C27 S5 C29 92.9(14) . . ?
C27 S6 C30 95.5(14) . . ?
C28 S7 C33 94.7(14) . . ?
C28 S8 C34 95.5(14) . . ?
C5 N1 C6 112(2) . . ?
C5 N1 C11 122(2) . . ?
C6 N1 C11 126(2) . . ?
C9 N2 C10 112(2) . . ?
C9 N2 C19 125(2) . . ?
C10 N2 C19 123(2) . . ?
C31 N3 C32 113(2) . . ?
C31 N3 C37 121(3) . . ?
C32 N3 C37 126(3) . . ?
C35 N4 C36 110(2) . . ?
C35 N4 C45 122(3) . . ?
C36 N4 C45 128(3) . . ?
S1 C1 S2 118.4(14) . . ?
S1 C1 C2 117(2) . . ?
S2 C1 C2 124(2) . . ?
S3 C2 S4 117.5(15) . . ?
S3 C2 C1 122(2) . . ?
S4 C2 C1 120(3) . . ?
S1 C3 C4 118(4) . . ?
S1 C3 C6 140(2) . . ?
C4 C3 C6 102(4) . . ?
S2 C4 C3 115(3) . . ?
S2 C4 C5 131(2) . . ?
C3 C4 C5 114(4) . . ?
N1 C5 C4 102(3) . . ?
N1 C5 H5 129.1 . . ?
C4 C5 H5 129.1 . . ?
N1 C6 C3 111(3) . . ?
N1 C6 H6 124.6 . . ?
C3 C6 H6 124.6 . . ?
S3 C7 C8 117(3) . . ?
S3 C7 C10 133(2) . . ?
C8 C7 C10 111(4) . . ?
S4 C8 C7 119(3) . . ?
S4 C8 C9 137(2) . . ?
C7 C8 C9 105(3) . . ?
N2 C9 C8 108(3) . . ?
N2 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
N2 C10 C7 104(3) . . ?
N2 C10 H10 127.9 . . ?
C7 C10 H10 127.9 . . ?
N1 C11 H11 107.3 . . ?
N1 C11 C12 111(2) . . ?
N1 C11 C13 109(2) . . ?
H11 C11 C12 107.3 . . ?
H11 C11 C13 107.3 . . ?
C12 C11 C13 114(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 121(3) . . ?
C11 C13 C18 119(3) . . ?
C14 C13 C18 120(3) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 121(3) . . ?
H14 C14 C15 119.6 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122(4) . . ?
H15 C15 C16 118.8 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118(3) . . ?
H16 C16 C17 120.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119(3) . . ?
H17 C17 C18 120.3 . . ?
C13 C18 C17 119(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N2 C19 H19 106.8 . . ?
N2 C19 C20 113(2) . . ?
N2 C19 C21 104(2) . . ?
H19 C19 C20 106.8 . . ?
H19 C19 C21 106.8 . . ?
C20 C19 C21 119(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C22 120(3) . . ?
C19 C21 C26 120(3) . . ?
C22 C21 C26 120(3) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120(3) . . ?
H22 C22 C23 120.0 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 122(3) . . ?
H23 C23 C24 119.2 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119(3) . . ?
H24 C24 C25 120.3 . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117(3) . . ?
H25 C25 C26 121.4 . . ?
C21 C26 C25 122(3) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
S5 C27 S6 118.3(16) . . ?
S5 C27 C28 122(2) . . ?
S6 C27 C28 120(2) . . ?
S7 C28 S8 116.7(15) . . ?
S7 C28 C27 124(2) . . ?
S8 C28 C27 119(2) . . ?
S5 C29 C30 116(3) . . ?
S5 C29 C32 132(3) . . ?
C30 C29 C32 111(3) . . ?
S6 C30 C29 116(3) . . ?
S6 C30 C31 139(2) . . ?
C29 C30 C31 105(3) . . ?
N3 C31 C30 108(3) . . ?
N3 C31 H31 125.9 . . ?
C30 C31 H31 125.9 . . ?
N3 C32 C29 103(3) . . ?
N3 C32 H32 128.4 . . ?
C29 C32 H32 128.4 . . ?
S7 C33 C34 118(3) . . ?
S7 C33 C36 133(2) . . ?
C34 C33 C36 109(4) . . ?
S8 C34 C33 115(3) . . ?
S8 C34 C35 138(2) . . ?
C33 C34 C35 107(4) . . ?
N4 C35 C34 108(3) . . ?
N4 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
N4 C36 C33 106(3) . . ?
N4 C36 H36 126.8 . . ?
C33 C36 H36 126.8 . . ?
N3 C37 H37 110.1 . . ?
N3 C37 C38 112(3) . . ?
N3 C37 C39 101(2) . . ?
H37 C37 C38 110.1 . . ?
H37 C37 C39 110.1 . . ?
C38 C37 C39 113(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 C40 121(3) . . ?
C37 C39 C44 119(3) . . ?
C40 C39 C44 120(3) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 121(3) . . ?
H40 C40 C41 119.6 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 118(4) . . ?
H41 C41 C42 121.1 . . ?
C41 C42 H42 118.5 . . ?
C41 C42 C43 123(4) . . ?
H42 C42 C43 118.5 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119(4) . . ?
H43 C43 C44 120.3 . . ?
C39 C44 C43 118(4) . . ?
C39 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
N4 C45 H45 107.2 . . ?
N4 C45 C46 113(3) . . ?
N4 C45 C47 110(2) . . ?
H45 C45 C46 107.2 . . ?
H45 C45 C47 107.2 . . ?
C46 C45 C47 112(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 119(3) . . ?
C45 C47 C52 121(3) . . ?
C48 C47 C52 119(3) . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122(3) . . ?
H48 C48 C49 118.8 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120(4) . . ?
H49 C49 C50 120.0 . . ?
C49 C50 H50 121.1 . . ?
C49 C50 C51 118(3) . . ?
H50 C50 C51 121.1 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 122(3) . . ?
H51 C51 C52 119.1 . . ?
C47 C52 C51 117(3) . . ?
C47 C52 H52 121.6 . . ?
C51 C52 H52 121.6 . . ?
C53 O1 C56 114(5) . . ?
O1 C53 H53A 111.2 . . ?
O1 C53 H53B 111.2 . . ?
O1 C53 C54 103(4) . . ?
H53A C53 H53B 109.1 . . ?
H53A C53 C54 111.2 . . ?
H53B C53 C54 111.2 . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
C53 C54 C55 108(5) . . ?
H54A C54 H54B 108.4 . . ?
H54A C54 C55 110.0 . . ?
H54B C54 C55 110.0 . . ?
C54 C55 H55A 112.4 . . ?
C54 C55 H55B 112.4 . . ?
C54 C55 C56 97(4) . . ?
H55A C55 H55B 109.9 . . ?
H55A C55 C56 112.4 . . ?
H55B C55 C56 112.4 . . ?
O1 C56 C55 99(5) . . ?
O1 C56 H56A 112.0 . . ?
O1 C56 H56B 112.0 . . ?
C55 C56 H56A 112.0 . . ?
C55 C56 H56B 112.0 . . ?
H56A C56 H56B 109.7 . . ?

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
C4 S2 C1 S1 1.2(19) . . . . ?
C4 S2 C1 C2 -176(2) . . . . ?
C3 S1 C1 S2 0(2) . . . . ?
C3 S1 C1 C2 178(2) . . . . ?
S1 C1 C2 S3 2(3) . . . . ?
S1 C1 C2 S4 -177.8(14) . . . . ?
S2 C1 C2 S3 179.7(15) . . . . ?
S2 C1 C2 S4 0(3) . . . . ?
C8 S4 C2 S3 0.2(19) . . . . ?
C8 S4 C2 C1 -180(2) . . . . ?
C7 S3 C2 S4 0.5(19) . . . . ?
C7 S3 C2 C1 -179(2) . . . . ?
C1 S1 C3 C4 -3(4) . . . . ?
C1 S1 C3 C6 -177(5) . . . . ?
S1 C3 C4 S2 4(6) . . . . ?
S1 C3 C4 C5 -177(2) . . . . ?
C6 C3 C4 S2 -180(2) . . . . ?
C6 C3 C4 C5 -1(6) . . . . ?
C1 S2 C4 C3 -3(4) . . . . ?
C1 S2 C4 C5 179(4) . . . . ?
S2 C4 C5 N1 180(3) . . . . ?
C3 C4 C5 N1 1(5) . . . . ?
C6 N1 C5 C4 -1(3) . . . . ?
C11 N1 C5 C4 172(3) . . . . ?
C5 N1 C6 C3 0(4) . . . . ?
C11 N1 C6 C3 -172(3) . . . . ?
S1 C3 C6 N1 176(4) . . . . ?
C4 C3 C6 N1 1(5) . . . . ?
C2 S3 C7 C8 -1(4) . . . . ?
C2 S3 C7 C10 177(4) . . . . ?
S3 C7 C8 S4 2(5) . . . . ?
S3 C7 C8 C9 179(2) . . . . ?
C10 C7 C8 S4 -177(2) . . . . ?
C10 C7 C8 C9 0(5) . . . . ?
C2 S4 C8 C7 -1(4) . . . . ?
C2 S4 C8 C9 -177(4) . . . . ?
C10 N2 C9 C8 3(4) . . . . ?
C19 N2 C9 C8 177(3) . . . . ?
S4 C8 C9 N2 174(3) . . . . ?
C7 C8 C9 N2 -2(5) . . . . ?
C9 N2 C10 C7 -3(3) . . . . ?
C19 N2 C10 C7 -177(3) . . . . ?
S3 C7 C10 N2 -177(3) . . . . ?
C8 C7 C10 N2 2(4) . . . . ?
C5 N1 C11 C12 18(4) . . . . ?
C5 N1 C11 C13 145(3) . . . . ?
C6 N1 C11 C12 -171(3) . . . . ?
C6 N1 C11 C13 -44(4) . . . . ?
N1 C11 C13 C14 -65(3) . . . . ?
N1 C11 C13 C18 125(3) . . . . ?
C12 C11 C13 C14 60(4) . . . . ?
C12 C11 C13 C18 -110(4) . . . . ?
C11 C13 C14 C15 -170(3) . . . . ?
C18 C13 C14 C15 0(5) . . . . ?
C13 C14 C15 C16 -3(5) . . . . ?
C14 C15 C16 C17 2(5) . . . . ?
C15 C16 C17 C18 2(5) . . . . ?
C11 C13 C18 C17 174(3) . . . . ?
C14 C13 C18 C17 4(5) . . . . ?
C16 C17 C18 C13 -5(5) . . . . ?
C9 N2 C19 C20 -50(4) . . . . ?
C9 N2 C19 C21 80(4) . . . . ?
C10 N2 C19 C20 123(3) . . . . ?
C10 N2 C19 C21 -107(3) . . . . ?
N2 C19 C21 C22 -103(3) . . . . ?
N2 C19 C21 C26 84(3) . . . . ?
C20 C19 C21 C22 24(4) . . . . ?
C20 C19 C21 C26 -149(3) . . . . ?
C19 C21 C22 C23 -176(3) . . . . ?
C26 C21 C22 C23 -2(5) . . . . ?
C21 C22 C23 C24 5(5) . . . . ?
C22 C23 C24 C25 -7(6) . . . . ?
C23 C24 C25 C26 6(5) . . . . ?
C19 C21 C26 C25 175(3) . . . . ?
C22 C21 C26 C25 2(5) . . . . ?
C24 C25 C26 C21 -4(5) . . . . ?
C30 S6 C27 S5 6.8(19) . . . . ?
C30 S6 C27 C28 -176(2) . . . . ?
C29 S5 C27 S6 -9(2) . . . . ?
C29 S5 C27 C28 174(2) . . . . ?
S5 C27 C28 S7 -5(4) . . . . ?
S5 C27 C28 S8 -179.6(15) . . . . ?
S6 C27 C28 S7 177.5(16) . . . . ?
S6 C27 C28 S8 3(3) . . . . ?
C33 S7 C28 S8 -1(2) . . . . ?
C33 S7 C28 C27 -175(3) . . . . ?
C34 S8 C28 S7 0(2) . . . . ?
C34 S8 C28 C27 175(2) . . . . ?
C27 S5 C29 C30 9(3) . . . . ?
C27 S5 C29 C32 -173(4) . . . . ?
S5 C29 C30 S6 -6(4) . . . . ?
S5 C29 C30 C31 176(2) . . . . ?
C32 C29 C30 S6 176(2) . . . . ?
C32 C29 C30 C31 -2(5) . . . . ?
C27 S6 C30 C29 0(3) . . . . ?
C27 S6 C30 C31 176(4) . . . . ?
C32 N3 C31 C30 -3(3) . . . . ?
C37 N3 C31 C30 175(2) . . . . ?
S6 C30 C31 N3 -174(3) . . . . ?
C29 C30 C31 N3 3(4) . . . . ?
S5 C29 C32 N3 -178(3) . . . . ?
C30 C29 C32 N3 0(4) . . . . ?
C31 N3 C32 C29 2(3) . . . . ?
C37 N3 C32 C29 -176(3) . . . . ?
C28 S7 C33 C34 2(4) . . . . ?
C28 S7 C33 C36 -178(4) . . . . ?
S7 C33 C34 S8 -2(5) . . . . ?
S7 C33 C34 C35 -177(2) . . . . ?
C36 C33 C34 S8 178(2) . . . . ?
C36 C33 C34 C35 3(6) . . . . ?
C28 S8 C34 C33 1(4) . . . . ?
C28 S8 C34 C35 174(4) . . . . ?
S8 C34 C35 N4 -178(3) . . . . ?
C33 C34 C35 N4 -4(5) . . . . ?
C36 N4 C35 C34 4(3) . . . . ?
C45 N4 C35 C34 180(3) . . . . ?
C35 N4 C36 C33 -2(3) . . . . ?
C45 N4 C36 C33 -177(3) . . . . ?
S7 C33 C36 N4 180(3) . . . . ?
C34 C33 C36 N4 0(5) . . . . ?
C31 N3 C37 C38 -176(3) . . . . ?
C31 N3 C37 C39 -55(3) . . . . ?
C32 N3 C37 C38 2(4) . . . . ?
C32 N3 C37 C39 123(3) . . . . ?
N3 C37 C39 C40 -62(4) . . . . ?
N3 C37 C39 C44 115(3) . . . . ?
C38 C37 C39 C40 58(4) . . . . ?
C38 C37 C39 C44 -125(3) . . . . ?
C37 C39 C40 C41 176(3) . . . . ?
C44 C39 C40 C41 -1(5) . . . . ?
C39 C40 C41 C42 -2(5) . . . . ?
C40 C41 C42 C43 5(6) . . . . ?
C41 C42 C43 C44 -4(6) . . . . ?
C37 C39 C44 C43 -175(3) . . . . ?
C40 C39 C44 C43 2(5) . . . . ?
C42 C43 C44 C39 0(6) . . . . ?
C35 N4 C45 C46 156(3) . . . . ?
C35 N4 C45 C47 -78(4) . . . . ?
C36 N4 C45 C46 -30(4) . . . . ?
C36 N4 C45 C47 96(4) . . . . ?
N4 C45 C47 C48 -67(4) . . . . ?
N4 C45 C47 C52 123(3) . . . . ?
C46 C45 C47 C48 60(3) . . . . ?
C46 C45 C47 C52 -110(3) . . . . ?
C45 C47 C48 C49 -179(3) . . . . ?
C52 C47 C48 C49 -9(5) . . . . ?
C47 C48 C49 C50 9(5) . . . . ?
C48 C49 C50 C51 -10(5) . . . . ?
C49 C50 C51 C52 12(6) . . . . ?
C45 C47 C52 C51 -180(3) . . . . ?
C48 C47 C52 C51 10(5) . . . . ?
C50 C51 C52 C47 -12(5) . . . . ?
C56 O1 C53 C54 23(7) . . . . ?
O1 C53 C54 C55 9(6) . . . . ?
C53 C54 C55 C56 -28(6) . . . . ?
C53 O1 C56 C55 -40(6) . . . . ?
C54 C55 C56 O1 40(6) . . . . ?

_refine_diff_density_max         1.514
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.226

_vrf_PLAT051_ssg1572             
; 
PROBLEM:   Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 5.77 %   
RESPONSE: Checking software does not use the correct absorption
coefficients for wavelength 0.6893 Ang.
;
_vrf_THETM01_ssg1572             
; 
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5556    
RESPONSE: Best data we could get for a difficult sample.
;
_exptl_crystal_recrystallization_method electrocrystallisation
####################################################################### 
# 
# 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_1570post
_database_code_depnum_ccdc_archive 'CCDC 1413631'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Bis(S-N-(1-phenyl)ethylpyrrolo)tetrathiafulvalenetriiodide  11.I3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 I3 N2 S4'
_chemical_formula_weight         871.39

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.4562(16)
_cell_length_b                   9.5572(14)
_cell_length_c                   53.944(9)
_cell_angle_alpha                89.206(5)
_cell_angle_beta                 87.608(3)
_cell_angle_gamma                60.661(5)
_cell_volume                     4246.0(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Sheet
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_F_000             2490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.627
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_reflns_number            41220
_diffrn_reflns_av_unetI/netI     0.2212
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         3.288
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        24.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.842
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.650
_diffrn_reflns_point_group_measured_fraction_full 0.672
_reflns_number_total             19478
_reflns_number_gt                10434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.575
_reflns_Friedel_fraction_max     0.475
_reflns_Friedel_fraction_full    0.503

_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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+165.2835P] 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 3137 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(3)
_chemical_absolute_configuration ad
# absolute configuration known from starting material
_refine_ls_number_reflns         19478
_refine_ls_number_parameters     1891
_refine_ls_number_restraints     2930
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1872
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      0.972
_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
C1 C 0.891(4) 0.084(5) 0.7494(7) 0.0286(18) Uani 1 1 d D U . . .
C2 C 0.948(4) -0.037(5) 0.7681(7) 0.0285(18) Uani 1 1 d D U . . .
C3 C 0.864(4) 0.283(5) 0.7154(7) 0.029(2) Uani 1 1 d D U . . .
C4 C 0.721(4) 0.276(5) 0.7162(7) 0.029(2) Uani 1 1 d D U . . .
C5 C 0.854(4) 0.382(5) 0.6965(7) 0.029(2) Uani 1 1 d D U . . .
H5 H 0.9366 0.4055 0.6910 0.035 Uiso 1 1 calc R U . . .
C6 C 0.615(4) 0.379(5) 0.6986(7) 0.029(2) Uani 1 1 d D U . . .
H6 H 0.5084 0.3998 0.6956 0.034 Uiso 1 1 calc R U . . .
C7 C 1.110(4) -0.214(5) 0.8027(6) 0.028(2) Uani 1 1 d D U . . .
C8 C 0.971(4) -0.221(5) 0.8029(6) 0.028(2) Uani 1 1 d D U . . .
C9 C 1.213(4) -0.311(5) 0.8218(7) 0.029(2) Uani 1 1 d D U . . .
H9 H 1.3185 -0.3302 0.8256 0.034 Uiso 1 1 calc R U . . .
C10 C 0.977(4) -0.325(5) 0.8220(7) 0.028(2) Uani 1 1 d D U . . .
H10 H 0.8990 -0.3583 0.8260 0.034 Uiso 1 1 calc R U . . .
C11 C 0.640(4) 0.556(4) 0.6663(5) 0.030(3) Uani 1 1 d D U . . .
H11 H 0.5197 0.5989 0.6669 0.036 Uiso 1 1 calc R U . . .
C12 C 0.664(6) 0.702(4) 0.6693(7) 0.030(3) Uani 1 1 d D U . . .
H12A H 0.5667 0.7985 0.6642 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7577 0.6871 0.6588 0.045 Uiso 1 1 calc R U . . .
H12C H 0.6837 0.7123 0.6867 0.045 Uiso 1 1 calc R U . . .
C13 C 0.700(4) 0.480(5) 0.6410(6) 0.031(3) Uani 1 1 d D U . . .
C14 C 0.865(4) 0.396(5) 0.6344(6) 0.032(3) Uani 1 1 d D U . . .
H14 H 0.9413 0.3800 0.6465 0.038 Uiso 1 1 calc R U . . .
C15 C 0.920(4) 0.336(5) 0.6106(6) 0.032(3) Uani 1 1 d D U . . .
H15 H 1.0315 0.2938 0.6057 0.038 Uiso 1 1 calc R U . . .
C16 C 0.813(4) 0.337(5) 0.5942(7) 0.031(4) Uani 1 1 d D U . . .
H16 H 0.8528 0.2821 0.5788 0.038 Uiso 1 1 calc R U . . .
C17 C 0.641(4) 0.419(5) 0.5997(6) 0.031(3) Uani 1 1 d D U . . .
H17 H 0.5657 0.4318 0.5876 0.038 Uiso 1 1 calc R U . . .
C18 C 0.592(4) 0.480(5) 0.6236(6) 0.031(3) Uani 1 1 d D U . . .
H18 H 0.4812 0.5231 0.6285 0.037 Uiso 1 1 calc R U . . .
C19 C 1.182(4) -0.493(4) 0.8539(6) 0.030(3) Uani 1 1 d D U . . .
H19 H 1.2198 -0.6009 0.8460 0.035 Uiso 1 1 calc R U . . .
C20 C 1.327(4) -0.497(5) 0.8656(7) 0.030(4) Uani 1 1 d D U . . .
H20A H 1.2934 -0.3938 0.8736 0.045 Uiso 1 1 calc R U . . .
H20B H 1.4113 -0.5181 0.8527 0.045 Uiso 1 1 calc R U . . .
H20C H 1.3700 -0.5828 0.8779 0.045 Uiso 1 1 calc R U . . .
C21 C 1.048(4) -0.465(4) 0.8724(6) 0.030(3) Uani 1 1 d D U . . .
C22 C 0.969(5) -0.323(4) 0.8864(7) 0.030(3) Uani 1 1 d D U . . .
H22 H 0.9945 -0.2392 0.8842 0.036 Uiso 1 1 calc R U . . .
C23 C 0.849(5) -0.311(5) 0.9037(7) 0.030(3) Uani 1 1 d D U . . .
H23 H 0.8000 -0.2176 0.9140 0.036 Uiso 1 1 calc R U . . .
C24 C 0.799(5) -0.415(5) 0.9074(7) 0.030(3) Uani 1 1 d D U . . .
H24 H 0.7173 -0.3980 0.9198 0.036 Uiso 1 1 calc R U . . .
C25 C 0.868(5) -0.551(5) 0.8924(7) 0.030(3) Uani 1 1 d D U . . .
H25 H 0.8313 -0.6274 0.8936 0.036 Uiso 1 1 calc R U . . .
C26 C 0.991(5) -0.574(5) 0.8758(7) 0.030(3) Uani 1 1 d D U . . .
H26 H 1.0410 -0.6699 0.8662 0.036 Uiso 1 1 calc R U . . .
N1 N 0.702(4) 0.442(4) 0.6869(5) 0.029(2) Uani 1 1 d D U . . .
N2 N 1.118(4) -0.370(4) 0.8335(5) 0.029(2) Uani 1 1 d D U . . .
S1 S 1.0104(15) 0.1562(15) 0.7359(2) 0.0289(18) Uani 1 1 d D U . . .
S2 S 0.7017(15) 0.1471(15) 0.7380(2) 0.0283(18) Uani 1 1 d D U . . .
S3 S 1.1395(15) -0.0974(16) 0.7798(2) 0.0285(18) Uani 1 1 d D U . . .
S4 S 0.8285(15) -0.1064(15) 0.7817(2) 0.0286(18) Uani 1 1 d D U . . .
C31 C 0.571(5) 0.635(4) 0.0888(7) 0.0210(17) Uani 1 1 d D U . . .
C32 C 0.677(5) 0.578(4) 0.1084(7) 0.0216(17) Uani 1 1 d D U . . .
C33 C 0.402(5) 0.805(4) 0.0539(7) 0.0218(19) Uani 1 1 d D U . . .
C34 C 0.382(5) 0.675(4) 0.0536(7) 0.0216(19) Uani 1 1 d D U . . .
C35 C 0.309(5) 0.905(5) 0.0354(7) 0.023(2) Uani 1 1 d D U . . .
H35 H 0.2932 1.0083 0.0315 0.027 Uiso 1 1 calc R U . . .
C36 C 0.289(5) 0.674(4) 0.0343(7) 0.022(2) Uani 1 1 d D U . . .
H36 H 0.2646 0.5926 0.0297 0.027 Uiso 1 1 calc R U . . .
C37 C 0.878(5) 0.535(4) 0.1415(7) 0.0221(19) Uani 1 1 d D U . . .
C38 C 0.869(5) 0.397(4) 0.1408(7) 0.0222(19) Uani 1 1 d D U . . .
C39 C 0.994(5) 0.525(4) 0.1587(7) 0.022(2) Uani 1 1 d D U . . .
H39 H 1.0291 0.6008 0.1621 0.027 Uiso 1 1 calc R U . . .
C40 C 0.982(5) 0.287(4) 0.1575(7) 0.022(2) Uani 1 1 d D U . . .
H40 H 1.0095 0.1786 0.1600 0.027 Uiso 1 1 calc R U . . .
C41 C 0.119(5) 0.889(4) 0.0041(6) 0.024(3) Uani 1 1 d D U . . .
H41 H 0.0136 0.9045 0.0114 0.028 Uiso 1 1 calc R U . . .
C42 C 0.093(5) 1.054(4) -0.0050(7) 0.024(4) Uani 1 1 d D U . . .
H42A H 0.0542 1.1300 0.0090 0.036 Uiso 1 1 calc R U . . .
H42B H 0.0124 1.0945 -0.0178 0.036 Uiso 1 1 calc R U . . .
H42C H 0.1960 1.0423 -0.0118 0.036 Uiso 1 1 calc R U . . .
C43 C 0.173(5) 0.768(5) -0.0174(6) 0.024(3) Uani 1 1 d D U . . .
C44 C 0.283(5) 0.757(5) -0.0364(6) 0.025(3) Uani 1 1 d D U . . .
H44 H 0.3419 0.8135 -0.0355 0.030 Uiso 1 1 calc R U . . .
C45 C 0.305(5) 0.657(5) -0.0573(7) 0.025(3) Uani 1 1 d D U . . .
H45 H 0.3785 0.6468 -0.0706 0.030 Uiso 1 1 calc R U . . .
C46 C 0.221(5) 0.579(5) -0.0582(7) 0.025(3) Uani 1 1 d D U . . .
H46 H 0.2351 0.5160 -0.0726 0.030 Uiso 1 1 calc R U . . .
C47 C 0.114(5) 0.584(5) -0.0390(7) 0.025(3) Uani 1 1 d D U . . .
H47 H 0.0585 0.5243 -0.0404 0.030 Uiso 1 1 calc R U . . .
C48 C 0.088(5) 0.678(5) -0.0180(7) 0.025(3) Uani 1 1 d D U . . .
H48 H 0.0176 0.6829 -0.0046 0.030 Uiso 1 1 calc R U . . .
C49 C 1.163(4) 0.308(5) 0.1890(6) 0.023(2) Uani 1 1 d D U . . .
H49 H 1.2216 0.1883 0.1874 0.028 Uiso 1 1 calc R U . . .
C50 C 1.291(5) 0.360(5) 0.1861(7) 0.024(3) Uani 1 1 d D U . . .
H50A H 1.2374 0.4776 0.1849 0.036 Uiso 1 1 calc R U . . .
H50B H 1.3580 0.3119 0.1710 0.036 Uiso 1 1 calc R U . . .
H50C H 1.3595 0.3254 0.2005 0.036 Uiso 1 1 calc R U . . .
C51 C 1.071(5) 0.350(4) 0.2143(6) 0.024(3) Uani 1 1 d D U . . .
C52 C 0.986(5) 0.505(5) 0.2224(7) 0.024(3) Uani 1 1 d D U . . .
H52 H 0.9795 0.5913 0.2126 0.029 Uiso 1 1 calc R U . . .
C53 C 0.908(5) 0.531(5) 0.2460(7) 0.024(3) Uani 1 1 d D U . . .
H53 H 0.8490 0.6386 0.2521 0.029 Uiso 1 1 calc R U . . .
C54 C 0.911(5) 0.416(4) 0.2603(7) 0.024(3) Uani 1 1 d D U . . .
H54 H 0.8564 0.4415 0.2761 0.029 Uiso 1 1 calc R U . . .
C55 C 0.993(5) 0.261(5) 0.2520(7) 0.024(3) Uani 1 1 d D U . . .
H55 H 0.9984 0.1773 0.2623 0.029 Uiso 1 1 calc R U . . .
C56 C 1.066(5) 0.227(5) 0.2288(6) 0.024(3) Uani 1 1 d D U . . .
H56 H 1.1153 0.1209 0.2225 0.029 Uiso 1 1 calc R U . . .
N31 N 0.242(4) 0.824(4) 0.0236(5) 0.023(2) Uani 1 1 d D U . . .
N32 N 1.043(4) 0.371(4) 0.1692(5) 0.023(2) Uani 1 1 d D U . . .
S31 S 0.5162(15) 0.8236(14) 0.0765(2) 0.0211(17) Uani 1 1 d D U . . .
S32 S 0.4980(15) 0.5233(14) 0.0752(2) 0.0210(17) Uani 1 1 d D U . . .
S33 S 0.7590(15) 0.6879(14) 0.1209(2) 0.0219(17) Uani 1 1 d D U . . .
S34 S 0.7463(16) 0.3845(14) 0.1190(2) 0.0221(17) Uani 1 1 d D U . . .
C61 C 0.698(4) -0.098(4) 0.4158(7) 0.0243(18) Uani 1 1 d D U . . .
C62 C 0.638(4) -0.156(4) 0.4355(7) 0.0243(19) Uani 1 1 d D U . . .
C63 C 0.717(4) 0.097(4) 0.3841(7) 0.025(2) Uani 1 1 d D U . . .
C64 C 0.863(5) -0.047(4) 0.3814(7) 0.024(2) Uani 1 1 d D U . . .
C65 C 0.710(5) 0.196(5) 0.3653(7) 0.025(2) Uani 1 1 d D U . . .
H65 H 0.6213 0.2974 0.3612 0.030 Uiso 1 1 calc R U . . .
C66 C 0.957(5) -0.032(4) 0.3626(7) 0.024(2) Uani 1 1 d D U . . .
H66 H 1.0644 -0.1095 0.3573 0.029 Uiso 1 1 calc R U . . .
C67 C 0.467(5) -0.193(4) 0.4692(7) 0.025(2) Uani 1 1 d D U . . .
C68 C 0.618(5) -0.326(5) 0.4696(7) 0.025(2) Uani 1 1 d D U . . .
C69 C 0.363(5) -0.195(5) 0.4883(7) 0.025(2) Uani 1 1 d D U . . .
H69 H 0.2558 -0.1142 0.4927 0.030 Uiso 1 1 calc R U . . .
C70 C 0.607(5) -0.431(5) 0.4879(7) 0.025(2) Uani 1 1 d D U . . .
H70 H 0.6887 -0.5373 0.4914 0.030 Uiso 1 1 calc R U . . .
C71 C 0.910(5) 0.184(5) 0.3314(6) 0.024(2) Uani 1 1 d D U . . .
H71 H 0.8150 0.2922 0.3283 0.029 Uiso 1 1 calc R U . . .
C72 C 1.056(5) 0.211(5) 0.3357(7) 0.024(3) Uani 1 1 d D U . . .
H72A H 1.0281 0.2878 0.3493 0.037 Uiso 1 1 calc R U . . .
H72B H 1.0812 0.2530 0.3205 0.037 Uiso 1 1 calc R U . . .
H72C H 1.1501 0.1085 0.3399 0.037 Uiso 1 1 calc R U . . .
C73 C 0.936(5) 0.081(5) 0.3084(6) 0.023(3) Uani 1 1 d D U . . .
C74 C 1.083(5) -0.046(4) 0.3003(7) 0.023(3) Uani 1 1 d D U . . .
H74 H 1.1772 -0.0662 0.3087 0.028 Uiso 1 1 calc R U . . .
C75 C 1.101(5) -0.151(5) 0.2800(7) 0.023(3) Uani 1 1 d D U . . .
H75 H 1.2037 -0.2401 0.2753 0.028 Uiso 1 1 calc R U . . .
C76 C 0.964(5) -0.116(5) 0.2680(7) 0.023(3) Uani 1 1 d D U . . .
H76 H 0.9732 -0.1798 0.2540 0.028 Uiso 1 1 calc R U . . .
C77 C 0.810(5) 0.009(5) 0.2753(7) 0.023(3) Uani 1 1 d D U . . .
H77 H 0.7167 0.0232 0.2672 0.028 Uiso 1 1 calc R U . . .
C78 C 0.794(5) 0.114(5) 0.2950(7) 0.023(3) Uani 1 1 d D U . . .
H78 H 0.6923 0.2048 0.2993 0.028 Uiso 1 1 calc R U . . .
C79 C 0.387(5) -0.408(4) 0.5198(6) 0.027(3) Uani 1 1 d D U . . .
H79 H 0.3011 -0.4235 0.5121 0.032 Uiso 1 1 calc R U . . .
C80 C 0.517(5) -0.574(4) 0.5281(7) 0.028(4) Uani 1 1 d D U . . .
H80A H 0.5640 -0.6451 0.5136 0.042 Uiso 1 1 calc R U . . .
H80B H 0.4678 -0.6188 0.5397 0.042 Uiso 1 1 calc R U . . .
H80C H 0.6026 -0.5643 0.5362 0.042 Uiso 1 1 calc R U . . .
C81 C 0.303(5) -0.290(5) 0.5409(6) 0.027(3) Uani 1 1 d D U . . .
C82 C 0.399(5) -0.276(5) 0.5589(7) 0.027(3) Uani 1 1 d D U . . .
H82 H 0.5138 -0.3294 0.5576 0.033 Uiso 1 1 calc R U . . .
C83 C 0.307(5) -0.174(5) 0.5793(7) 0.028(3) Uani 1 1 d D U . . .
H83 H 0.3665 -0.1600 0.5919 0.034 Uiso 1 1 calc R U . . .
C84 C 0.148(5) -0.097(5) 0.5825(7) 0.028(3) Uani 1 1 d D U . . .
H84 H 0.0966 -0.0356 0.5972 0.034 Uiso 1 1 calc R U . . .
C85 C 0.056(5) -0.108(5) 0.5638(7) 0.028(3) Uani 1 1 d D U . . .
H85 H -0.0590 -0.0546 0.5654 0.033 Uiso 1 1 calc R U . . .
C86 C 0.135(5) -0.196(5) 0.5429(7) 0.027(3) Uani 1 1 d D U . . .
H86 H 0.0727 -0.1927 0.5294 0.033 Uiso 1 1 calc R U . . .
N61 N 0.863(4) 0.117(4) 0.3535(5) 0.025(2) Uani 1 1 d D U . . .
N62 N 0.454(4) -0.345(4) 0.4996(5) 0.026(2) Uani 1 1 d D U . . .
S61 S 0.5733(15) 0.0965(14) 0.4050(2) 0.0253(19) Uani 1 1 d D U . . .
S62 S 0.8867(16) -0.1995(14) 0.4022(2) 0.0244(19) Uani 1 1 d D U . . .
S63 S 0.4408(15) -0.0398(14) 0.4479(2) 0.0245(19) Uani 1 1 d D U . . .
S64 S 0.7555(15) -0.3436(14) 0.4466(2) 0.0239(19) Uani 1 1 d D U . . .
C91 C 0.403(4) 0.605(4) 0.4229(7) 0.0227(18) Uani 1 1 d D U . . .
C92 C 0.336(4) 0.552(4) 0.4424(7) 0.0233(18) Uani 1 1 d D U . . .
C93 C 0.441(4) 0.768(5) 0.3877(7) 0.023(2) Uani 1 1 d D U . . .
C94 C 0.583(5) 0.628(4) 0.3882(7) 0.023(2) Uani 1 1 d D U . . .
C95 C 0.453(5) 0.866(5) 0.3692(7) 0.024(2) Uani 1 1 d D U . . .
H95 H 0.3757 0.9723 0.3649 0.029 Uiso 1 1 calc R U . . .
C96 C 0.693(5) 0.622(5) 0.3699(7) 0.024(2) Uani 1 1 d D U . . .
H96 H 0.7997 0.5377 0.3661 0.029 Uiso 1 1 calc R U . . .
C97 C 0.140(5) 0.537(4) 0.4743(7) 0.024(2) Uani 1 1 d D U . . .
C98 C 0.281(4) 0.403(5) 0.4758(7) 0.024(2) Uani 1 1 d D U . . .
C99 C 0.027(5) 0.539(5) 0.4930(7) 0.024(2) Uani 1 1 d D U . . .
H99 H -0.0823 0.6207 0.4964 0.029 Uiso 1 1 calc R U . . .
C100 C 0.268(5) 0.297(5) 0.4937(7) 0.024(2) Uani 1 1 d D U . . .
H100 H 0.3443 0.1882 0.4970 0.029 Uiso 1 1 calc R U . . .
C101 C 0.681(4) 0.824(5) 0.3387(6) 0.027(3) Uani 1 1 d D U . . .
H101 H 0.6827 0.9182 0.3462 0.032 Uiso 1 1 calc R U . . .
C102 C 0.858(4) 0.708(5) 0.3313(7) 0.027(4) Uani 1 1 d D U . . .
H10A H 0.9132 0.6414 0.3456 0.040 Uiso 1 1 calc R U . . .
H10B H 0.9125 0.7685 0.3259 0.040 Uiso 1 1 calc R U . . .
H10C H 0.8633 0.6382 0.3177 0.040 Uiso 1 1 calc R U . . .
C103 C 0.569(5) 0.894(5) 0.3170(7) 0.028(3) Uani 1 1 d D U . . .
C104 C 0.474(5) 1.055(5) 0.3126(7) 0.029(3) Uani 1 1 d D U . . .
H104 H 0.4638 1.1298 0.3249 0.034 Uiso 1 1 calc R U . . .
C105 C 0.387(5) 1.117(5) 0.2894(7) 0.029(3) Uani 1 1 d D U . . .
H105 H 0.3293 1.2284 0.2855 0.035 Uiso 1 1 calc R U . . .
C106 C 0.397(5) 1.001(5) 0.2741(7) 0.029(3) Uani 1 1 d D U . . .
H106 H 0.3338 1.0349 0.2598 0.035 Uiso 1 1 calc R U . . .
C107 C 0.490(5) 0.837(5) 0.2777(7) 0.029(3) Uani 1 1 d D U . . .
H107 H 0.4957 0.7644 0.2653 0.035 Uiso 1 1 calc R U . . .
C108 C 0.579(5) 0.775(5) 0.3000(7) 0.028(3) Uani 1 1 d D U . . .
H108 H 0.6397 0.6629 0.3032 0.034 Uiso 1 1 calc R U . . .
C109 C 0.042(5) 0.350(5) 0.5272(6) 0.026(2) Uani 1 1 d D U . . .
H109 H -0.0699 0.4426 0.5298 0.031 Uiso 1 1 calc R U . . .
C110 C 0.022(5) 0.210(5) 0.5215(7) 0.026(3) Uani 1 1 d D U . . .
H11A H -0.0321 0.2271 0.5058 0.039 Uiso 1 1 calc R U . . .
H11B H -0.0450 0.1969 0.5348 0.039 Uiso 1 1 calc R U . . .
H11C H 0.1282 0.1129 0.5203 0.039 Uiso 1 1 calc R U . . .
C111 C 0.134(5) 0.347(5) 0.5496(6) 0.026(3) Uani 1 1 d D U . . .
C112 C 0.105(5) 0.487(5) 0.5617(7) 0.027(3) Uani 1 1 d D U . . .
H112 H 0.0238 0.5885 0.5563 0.032 Uiso 1 1 calc R U . . .
C113 C 0.197(5) 0.475(5) 0.5820(7) 0.027(3) Uani 1 1 d D U . . .
H113 H 0.1720 0.5702 0.5907 0.032 Uiso 1 1 calc R U . . .
C114 C 0.318(5) 0.336(5) 0.5898(7) 0.027(3) Uani 1 1 d D U . . .
H114 H 0.3876 0.3328 0.6022 0.032 Uiso 1 1 calc R U . . .
C115 C 0.336(5) 0.196(5) 0.5787(7) 0.027(3) Uani 1 1 d D U . . .
H115 H 0.4050 0.0947 0.5858 0.032 Uiso 1 1 calc R U . . .
C116 C 0.257(5) 0.203(5) 0.5585(7) 0.026(3) Uani 1 1 d D U . . .
H116 H 0.2862 0.1068 0.5498 0.032 Uiso 1 1 calc R U . . .
N91 N 0.609(4) 0.767(4) 0.3586(6) 0.025(2) Uani 1 1 d D U . . .
N92 N 0.116(4) 0.392(4) 0.5051(5) 0.025(2) Uani 1 1 d D U . . .
S91 S 0.2877(15) 0.7935(15) 0.4098(2) 0.0225(19) Uani 1 1 d D U . . .
S92 S 0.6014(15) 0.4834(14) 0.4113(2) 0.0228(19) Uani 1 1 d D U . . .
S93 S 0.1380(15) 0.6768(15) 0.4531(2) 0.0234(19) Uani 1 1 d D U . . .
S94 S 0.4463(15) 0.3652(14) 0.4558(2) 0.0243(19) Uani 1 1 d D U . . .
C121 C 0.182(4) 0.510(5) 0.7551(7) 0.0265(18) Uani 1 1 d D U . . .
C122 C 0.229(4) 0.396(5) 0.7749(7) 0.0256(18) Uani 1 1 d D U . . .
C123 C 0.188(5) 0.694(5) 0.7201(7) 0.028(2) Uani 1 1 d D U . . .
C124 C 0.037(5) 0.705(5) 0.7203(7) 0.027(2) Uani 1 1 d D U . . .
C125 C 0.192(5) 0.789(5) 0.7013(7) 0.028(2) Uani 1 1 d D U . . .
H125 H 0.2801 0.8069 0.6968 0.033 Uiso 1 1 calc R U . . .
C126 C -0.053(5) 0.799(5) 0.7014(7) 0.028(2) Uani 1 1 d D U . . .
H126 H -0.1587 0.8221 0.6969 0.033 Uiso 1 1 calc R U . . .
C127 C 0.377(5) 0.197(5) 0.8082(7) 0.025(2) Uani 1 1 d D U . . .
C128 C 0.227(5) 0.206(5) 0.8074(7) 0.0250(20) Uani 1 1 d D U . . .
C129 C 0.467(5) 0.093(5) 0.8271(7) 0.025(2) Uani 1 1 d D U . . .
H129 H 0.5724 0.0668 0.8322 0.030 Uiso 1 1 calc R U . . .
C130 C 0.217(5) 0.105(5) 0.8257(7) 0.025(2) Uani 1 1 d D U . . .
H130 H 0.1279 0.0881 0.8296 0.030 Uiso 1 1 calc R U . . .
C131 C -0.001(5) 0.972(5) 0.6692(6) 0.029(3) Uani 1 1 d D U . . .
H131 H -0.0737 1.0808 0.6765 0.034 Uiso 1 1 calc R U . . .
C132 C 0.151(5) 0.973(5) 0.6579(7) 0.030(3) Uani 1 1 d D U . . .
H13A H 0.2007 1.0048 0.6707 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1202 1.0495 0.6442 0.045 Uiso 1 1 calc R U . . .
H13C H 0.2293 0.8654 0.6517 0.045 Uiso 1 1 calc R U . . .
C133 C -0.099(5) 0.939(5) 0.6510(7) 0.029(3) Uani 1 1 d D U . . .
C134 C -0.032(5) 0.798(5) 0.6362(7) 0.029(3) Uani 1 1 d D U . . .
H134 H 0.0777 0.7169 0.6381 0.035 Uiso 1 1 calc R U . . .
C135 C -0.128(5) 0.779(5) 0.6183(7) 0.029(3) Uani 1 1 d D U . . .
H135 H -0.0822 0.6888 0.6075 0.035 Uiso 1 1 calc R U . . .
C136 C -0.281(5) 0.890(5) 0.6170(7) 0.029(3) Uani 1 1 d D U . . .
H136 H -0.3465 0.8714 0.6060 0.035 Uiso 1 1 calc R U . . .
C137 C -0.357(5) 1.036(5) 0.6311(7) 0.030(3) Uani 1 1 d D U . . .
H137 H -0.4675 1.1141 0.6291 0.036 Uiso 1 1 calc R U . . .
C138 C -0.261(5) 1.060(5) 0.6482(7) 0.029(3) Uani 1 1 d D U . . .
H138 H -0.3051 1.1559 0.6578 0.035 Uiso 1 1 calc R U . . .
C139 C 0.405(5) -0.082(4) 0.8572(6) 0.027(3) Uani 1 1 d D U . . .
H139 H 0.3292 -0.1271 0.8571 0.032 Uiso 1 1 calc R U . . .
C140 C 0.576(5) -0.218(5) 0.8536(7) 0.028(5) Uani 1 1 d D U . . .
H14A H 0.5832 -0.2812 0.8390 0.042 Uiso 1 1 calc R U . . .
H14B H 0.6054 -0.2864 0.8683 0.042 Uiso 1 1 calc R U . . .
H14C H 0.6501 -0.1744 0.8512 0.042 Uiso 1 1 calc R U . . .
C141 C 0.385(5) -0.001(5) 0.8824(6) 0.027(3) Uani 1 1 d D U . . .
C142 C 0.479(5) 0.068(5) 0.8891(7) 0.027(3) Uani 1 1 d D U . . .
H142 H 0.5613 0.0673 0.8783 0.033 Uiso 1 1 calc R U . . .
C143 C 0.443(5) 0.136(5) 0.9129(7) 0.027(3) Uani 1 1 d D U . . .
H143 H 0.5005 0.1883 0.9180 0.033 Uiso 1 1 calc R U . . .
C144 C 0.332(5) 0.134(5) 0.9291(7) 0.027(3) Uani 1 1 d D U . . .
H144 H 0.3222 0.1724 0.9455 0.033 Uiso 1 1 calc R U . . .
C145 C 0.234(5) 0.076(5) 0.9218(7) 0.027(3) Uani 1 1 d D U . . .
H145 H 0.1481 0.0834 0.9325 0.033 Uiso 1 1 calc R U . . .
C146 C 0.261(5) 0.008(5) 0.8989(6) 0.027(3) Uani 1 1 d D U . . .
H146 H 0.1953 -0.0357 0.8939 0.033 Uiso 1 1 calc R U . . .
N121 N 0.047(4) 0.852(4) 0.6902(6) 0.028(2) Uani 1 1 d D U . . .
N122 N 0.363(4) 0.037(4) 0.8366(5) 0.026(2) Uani 1 1 d D U . . .
S121 S 0.3157(15) 0.5749(15) 0.7434(2) 0.0273(18) Uani 1 1 d D U . . .
S122 S -0.0044(15) 0.5834(15) 0.7416(2) 0.0267(18) Uani 1 1 d D U . . .
S123 S 0.4145(15) 0.3228(15) 0.7876(2) 0.0254(18) Uani 1 1 d D U . . .
S124 S 0.0952(16) 0.3330(16) 0.7856(2) 0.0252(18) Uani 1 1 d D U . . .
C151 C 0.990(5) -0.062(4) 0.0818(7) 0.0228(17) Uani 1 1 d D U . . .
C152 C 1.102(5) -0.119(4) 0.1012(7) 0.0229(17) Uani 1 1 d D U . . .
C153 C 0.794(5) 0.098(4) 0.0475(7) 0.023(2) Uani 1 1 d D U . . .
C154 C 0.802(5) -0.049(4) 0.0483(6) 0.0226(19) Uani 1 1 d D U . . .
C155 C 0.702(5) 0.179(4) 0.0282(6) 0.023(2) Uani 1 1 d D U . . .
H155 H 0.6839 0.2797 0.0220 0.027 Uiso 1 1 calc R U . . .
C156 C 0.698(5) -0.058(4) 0.0309(6) 0.023(2) Uani 1 1 d D U . . .
H156 H 0.6757 -0.1424 0.0281 0.027 Uiso 1 1 calc R U . . .
C157 C 1.286(5) -0.131(4) 0.1344(6) 0.0235(19) Uani 1 1 d D U . . .
C158 C 1.283(5) -0.270(4) 0.1360(6) 0.024(2) Uani 1 1 d D U . . .
C159 C 1.380(5) -0.119(4) 0.1535(7) 0.024(2) Uani 1 1 d D U . . .
H159 H 1.3980 -0.0321 0.1571 0.029 Uiso 1 1 calc R U . . .
C160 C 1.382(5) -0.359(4) 0.1554(6) 0.024(2) Uani 1 1 d D U . . .
H160 H 1.4051 -0.4631 0.1605 0.029 Uiso 1 1 calc R U . . .
C161 C 0.540(4) 0.132(4) -0.0026(5) 0.024(3) Uani 1 1 d D U . . .
H161 H 0.5215 0.0395 -0.0056 0.029 Uiso 1 1 calc R U . . .
C162 C 0.370(4) 0.275(4) 0.0022(7) 0.026(4) Uani 1 1 d D U . . .
H16A H 0.3709 0.3743 -0.0023 0.039 Uiso 1 1 calc R U . . .
H16B H 0.3386 0.2786 0.0198 0.039 Uiso 1 1 calc R U . . .
H16C H 0.2930 0.2630 -0.0079 0.039 Uiso 1 1 calc R U . . .
C163 C 0.632(5) 0.140(4) -0.0257(6) 0.025(3) Uani 1 1 d D U . . .
C164 C 0.613(5) 0.283(4) -0.0352(7) 0.025(3) Uani 1 1 d D U . . .
H164 H 0.5322 0.3805 -0.0279 0.030 Uiso 1 1 calc R U . . .
C165 C 0.708(5) 0.289(4) -0.0549(7) 0.025(3) Uani 1 1 d D U . . .
H165 H 0.6951 0.3890 -0.0606 0.031 Uiso 1 1 calc R U . . .
C166 C 0.820(5) 0.149(4) -0.0660(7) 0.025(3) Uani 1 1 d D U . . .
H166 H 0.8790 0.1534 -0.0804 0.031 Uiso 1 1 calc R U . . .
C167 C 0.853(5) -0.005(4) -0.0568(7) 0.025(3) Uani 1 1 d D U . . .
H167 H 0.9371 -0.1027 -0.0638 0.030 Uiso 1 1 calc R U . . .
C168 C 0.754(5) -0.002(4) -0.0371(7) 0.025(3) Uani 1 1 d D U . . .
H168 H 0.7684 -0.1016 -0.0309 0.030 Uiso 1 1 calc R U . . .
C169 C 1.552(5) -0.315(4) 0.1865(6) 0.026(3) Uani 1 1 d D U . . .
H169 H 1.6642 -0.3819 0.1792 0.031 Uiso 1 1 calc R U . . .
C170 C 1.549(5) -0.174(4) 0.1995(7) 0.026(3) Uani 1 1 d D U . . .
H17A H 1.5975 -0.1256 0.1884 0.039 Uiso 1 1 calc R U . . .
H17B H 1.6102 -0.2104 0.2146 0.039 Uiso 1 1 calc R U . . .
H17C H 1.4360 -0.0934 0.2038 0.039 Uiso 1 1 calc R U . . .
C171 C 1.522(5) -0.421(4) 0.2041(6) 0.026(3) Uani 1 1 d D U . . .
C172 C 1.383(5) -0.361(4) 0.2201(7) 0.027(3) Uani 1 1 d D U . . .
H172 H 1.2974 -0.2533 0.2191 0.033 Uiso 1 1 calc R U . . .
C173 C 1.376(5) -0.468(4) 0.2376(7) 0.028(3) Uani 1 1 d D U . . .
H173 H 1.2837 -0.4273 0.2488 0.033 Uiso 1 1 calc R U . . .
C174 C 1.486(5) -0.618(5) 0.2399(7) 0.027(3) Uani 1 1 d D U . . .
H174 H 1.4707 -0.6855 0.2515 0.033 Uiso 1 1 calc R U . . .
C175 C 1.627(5) -0.677(4) 0.2249(7) 0.027(3) Uani 1 1 d D U . . .
H175 H 1.7139 -0.7828 0.2272 0.033 Uiso 1 1 calc R U . . .
C176 C 1.639(5) -0.581(4) 0.2066(7) 0.027(3) Uani 1 1 d D U . . .
H176 H 1.7301 -0.6263 0.1953 0.032 Uiso 1 1 calc R U . . .
N151 N 0.639(4) 0.087(3) 0.0192(5) 0.023(2) Uani 1 1 d D U . . .
N152 N 1.439(4) -0.267(4) 0.1654(5) 0.024(2) Uani 1 1 d D U . . .
S151 S 0.9208(16) 0.1220(14) 0.0679(2) 0.0227(18) Uani 1 1 d D U . . .
S152 S 0.9210(15) -0.1870(13) 0.0709(2) 0.0229(17) Uani 1 1 d D U . . .
S153 S 1.1732(15) 0.0079(13) 0.1118(2) 0.0230(17) Uani 1 1 d D U . . .
S154 S 1.1711(15) -0.3033(14) 0.1146(2) 0.0234(18) Uani 1 1 d D U . . .
I1 I 0.4882(4) 0.1781(4) 0.11529(6) 0.0308(9) Uani 1 1 d . U . . .
I2 I 0.7352(4) 0.0480(4) 0.15201(6) 0.0228(8) Uani 1 1 d . U . . .
I3 I 0.9780(4) -0.0890(4) 0.19102(6) 0.0276(9) Uani 1 1 d . U . . .
I11 I 0.6938(4) 0.5967(4) -0.00519(6) 0.0323(9) Uani 1 1 d . U . . .
I12 I 0.9279(4) 0.4760(3) 0.03518(5) 0.0222(8) Uani 1 1 d . U . . .
I13 I 1.1688(4) 0.3527(4) 0.07309(6) 0.0319(10) Uani 1 1 d . U . . .
I21 I 0.3812(4) 0.5456(4) 0.32875(6) 0.0366(10) Uani 1 1 d . U . . .
I22 I 0.2479(4) 0.4280(4) 0.36976(6) 0.0232(8) Uani 1 1 d . U . . .
I23 I 0.1053(4) 0.3097(4) 0.40771(6) 0.0352(10) Uani 1 1 d . U . . .
I31 I 0.9274(4) 0.1386(4) 0.45020(6) 0.0333(10) Uani 1 1 d . U . . .
I32 I 0.7943(4) 0.0103(4) 0.48807(6) 0.0238(8) Uani 1 1 d . U . . .
I33 I 0.6624(4) -0.1117(4) 0.52877(6) 0.0331(9) Uani 1 1 d . U . . .
I41 I 0.2459(4) 0.4008(4) 0.66529(6) 0.0301(9) Uani 1 1 d . U . . .
I42 I 0.3709(4) 0.1475(4) 0.70368(6) 0.0252(8) Uani 1 1 d . U . . .
I43 I 0.4904(4) -0.1047(4) 0.74011(6) 0.0325(9) Uani 1 1 d . U . . .
I51 I 0.6364(4) 0.5848(4) 0.78345(6) 0.0341(9) Uani 1 1 d . U . . .
I52 I 0.7492(4) 0.3321(4) 0.81981(6) 0.0240(8) Uani 1 1 d . U . . .
I53 I 0.8580(4) 0.0787(4) 0.85806(6) 0.0295(9) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.43(3) . ?
C1 S1 1.72(3) . ?
C1 S2 1.73(3) . ?
C2 S4 1.70(3) . ?
C2 S3 1.76(3) . ?
C3 C5 1.36(3) . ?
C3 C4 1.38(3) . ?
C3 S1 1.75(3) . ?
C4 C6 1.40(3) . ?
C4 S2 1.77(3) . ?
C5 N1 1.39(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.37(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 C9 1.43(3) . ?
C7 S3 1.75(3) . ?
C8 C10 1.40(3) . ?
C8 S4 1.72(3) . ?
C9 N2 1.40(3) . ?
C9 H9 0.9500 . ?
C10 N2 1.36(3) . ?
C10 H10 0.9500 . ?
C11 N1 1.47(3) . ?
C11 C13 1.51(3) . ?
C11 C12 1.53(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.39(3) . ?
C13 C18 1.41(3) . ?
C14 C15 1.39(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.37(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.43(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C21 1.50(3) . ?
C19 N2 1.51(3) . ?
C19 C20 1.52(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.40(3) . ?
C21 C26 1.39(3) . ?
C22 C23 1.40(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.31(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.39(4) . ?
C31 S32 1.72(3) . ?
C31 S31 1.74(3) . ?
C32 S34 1.73(3) . ?
C32 S33 1.74(3) . ?
C33 C34 1.34(4) . ?
C33 C35 1.38(4) . ?
C33 S31 1.73(3) . ?
C34 C36 1.40(4) . ?
C34 S32 1.78(3) . ?
C35 N31 1.39(4) . ?
C35 H35 0.9500 . ?
C36 N31 1.40(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(4) . ?
C37 C39 1.44(4) . ?
C37 S33 1.76(3) . ?
C38 C40 1.42(4) . ?
C38 S34 1.73(3) . ?
C39 N32 1.43(4) . ?
C39 H39 0.9500 . ?
C40 N32 1.37(4) . ?
C40 H40 0.9500 . ?
C41 N31 1.49(4) . ?
C41 C43 1.54(4) . ?
C41 C42 1.54(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.40(4) . ?
C43 C48 1.43(4) . ?
C44 C45 1.43(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.33(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.40(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.40(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N32 1.48(4) . ?
C49 C50 1.52(4) . ?
C49 C51 1.53(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.37(4) . ?
C51 C56 1.41(4) . ?
C52 C53 1.41(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.32(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.36(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.37(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.42(4) . ?
C61 S62 1.69(3) . ?
C61 S61 1.75(3) . ?
C62 S64 1.70(3) . ?
C62 S63 1.74(3) . ?
C63 C65 1.36(4) . ?
C63 C64 1.39(4) . ?
C63 S61 1.73(3) . ?
C64 C66 1.37(4) . ?
C64 S62 1.76(3) . ?
C65 N61 1.39(4) . ?
C65 H65 0.9500 . ?
C66 N61 1.36(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.37(4) . ?
C67 C69 1.40(4) . ?
C67 S63 1.77(3) . ?
C68 C70 1.43(4) . ?
C68 S64 1.70(3) . ?
C69 N62 1.40(4) . ?
C69 H69 0.9500 . ?
C70 N62 1.40(4) . ?
C70 H70 0.9500 . ?
C71 N61 1.49(4) . ?
C71 C73 1.53(4) . ?
C71 C72 1.54(4) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.38(4) . ?
C73 C78 1.44(4) . ?
C74 C75 1.44(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.36(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.40(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.43(4) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 N62 1.50(4) . ?
C79 C81 1.51(4) . ?
C79 C80 1.54(4) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.39(4) . ?
C81 C82 1.40(4) . ?
C82 C83 1.43(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.32(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.40(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.37(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.41(3) . ?
C91 S91 1.74(3) . ?
C91 S92 1.75(3) . ?
C92 S93 1.74(3) . ?
C92 S94 1.73(3) . ?
C93 C94 1.35(4) . ?
C93 C95 1.40(4) . ?
C93 S91 1.76(3) . ?
C94 C96 1.39(4) . ?
C94 S92 1.80(3) . ?
C95 N91 1.40(4) . ?
C95 H95 0.9500 . ?
C96 N91 1.36(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.33(4) . ?
C97 C99 1.43(4) . ?
C97 S93 1.74(3) . ?
C98 C100 1.44(4) . ?
C98 S94 1.75(3) . ?
C99 N92 1.41(4) . ?
C99 H99 0.9500 . ?
C100 N92 1.39(4) . ?
C100 H100 0.9500 . ?
C101 N91 1.48(4) . ?
C101 C103 1.53(4) . ?
C101 C102 1.53(4) . ?
C101 H101 1.0000 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 C104 1.38(4) . ?
C103 C108 1.43(4) . ?
C104 C105 1.48(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.36(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.39(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.44(4) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.48(4) . ?
C109 N92 1.51(4) . ?
C109 C111 1.51(4) . ?
C109 H109 1.0000 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.39(4) . ?
C111 C116 1.39(4) . ?
C112 C113 1.39(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.33(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.40(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.33(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.43(4) . ?
C121 S122 1.73(3) . ?
C121 S121 1.76(3) . ?
C122 S123 1.71(3) . ?
C122 S124 1.72(3) . ?
C123 C125 1.36(4) . ?
C123 C124 1.37(4) . ?
C123 S121 1.75(3) . ?
C124 C126 1.37(4) . ?
C124 S122 1.79(3) . ?
C125 N121 1.36(4) . ?
C125 H125 0.9500 . ?
C126 N121 1.39(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.38(4) . ?
C127 C129 1.41(4) . ?
C127 S123 1.77(3) . ?
C128 C130 1.40(4) . ?
C128 S124 1.73(3) . ?
C129 N122 1.41(4) . ?
C129 H129 0.9500 . ?
C130 N122 1.36(4) . ?
C130 H130 0.9500 . ?
C131 C133 1.52(4) . ?
C131 N121 1.52(4) . ?
C131 C132 1.54(4) . ?
C131 H131 1.0000 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 C138 1.41(4) . ?
C133 C134 1.41(4) . ?
C134 C135 1.43(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.32(4) . ?
C135 H135 0.9500 . ?
C136 C137 1.43(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.42(4) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 N122 1.50(4) . ?
C139 C140 1.50(4) . ?
C139 C141 1.53(4) . ?
C139 H139 1.0000 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.40(4) . ?
C141 C146 1.41(4) . ?
C142 C143 1.40(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.34(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.37(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.36(4) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.42(3) . ?
C151 S151 1.72(3) . ?
C151 S152 1.74(3) . ?
C152 S154 1.71(3) . ?
C152 S153 1.76(3) . ?
C153 C155 1.36(4) . ?
C153 C154 1.37(3) . ?
C153 S151 1.75(3) . ?
C154 C156 1.41(4) . ?
C154 S152 1.77(3) . ?
C155 N151 1.38(3) . ?
C155 H155 0.9500 . ?
C156 N151 1.37(3) . ?
C156 H156 0.9500 . ?
C157 C158 1.35(3) . ?
C157 C159 1.43(4) . ?
C157 S153 1.75(3) . ?
C158 C160 1.40(4) . ?
C158 S154 1.73(3) . ?
C159 N152 1.40(3) . ?
C159 H159 0.9500 . ?
C160 N152 1.36(3) . ?
C160 H160 0.9500 . ?
C161 N151 1.46(3) . ?
C161 C163 1.51(4) . ?
C161 C162 1.53(4) . ?
C161 H161 1.0000 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 C164 1.38(4) . ?
C163 C168 1.41(4) . ?
C164 C165 1.38(4) . ?
C164 H164 0.9500 . ?
C165 C166 1.36(4) . ?
C165 H165 0.9500 . ?
C166 C167 1.43(4) . ?
C166 H166 0.9500 . ?
C167 C168 1.38(4) . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?
C169 C171 1.49(4) . ?
C169 N152 1.50(3) . ?
C169 C170 1.52(4) . ?
C169 H169 1.0000 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.41(4) . ?
C171 C176 1.39(4) . ?
C172 C173 1.40(4) . ?
C172 H172 0.9500 . ?
C173 C174 1.31(4) . ?
C173 H173 0.9500 . ?
C174 C175 1.39(4) . ?
C174 H174 0.9500 . ?
C175 C176 1.37(4) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
I1 I2 2.898(4) . ?
I2 I3 2.965(4) . ?
I11 I12 2.967(4) . ?
I12 I13 2.907(4) . ?
I21 I22 2.972(5) . ?
I22 I23 2.913(5) . ?
I31 I32 2.913(5) . ?
I32 I33 2.977(4) . ?
I41 I42 2.968(4) . ?
I42 I43 2.886(4) . ?
I51 I52 2.887(4) . ?
I52 I53 2.963(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
C2 C1 S1 123(2) . . ?
C2 C1 S2 118(2) . . ?
S1 C1 S2 118.3(16) . . ?
C1 C2 S4 123(2) . . ?
C1 C2 S3 118(2) . . ?
S4 C2 S3 119.1(17) . . ?
C5 C3 C4 107(3) . . ?
C5 C3 S1 137(3) . . ?
C4 C3 S1 116(2) . . ?
C3 C4 C6 111(2) . . ?
C3 C4 S2 117(2) . . ?
C6 C4 S2 131(2) . . ?
C3 C5 N1 107(3) . . ?
C3 C5 H5 126.3 . . ?
N1 C5 H5 126.3 . . ?
N1 C6 C4 103(3) . . ?
N1 C6 H6 128.3 . . ?
C4 C6 H6 128.3 . . ?
C8 C7 C9 111(2) . . ?
C8 C7 S3 118(2) . . ?
C9 C7 S3 131(2) . . ?
C7 C8 C10 108(2) . . ?
C7 C8 S4 118(2) . . ?
C10 C8 S4 134(2) . . ?
N2 C9 C7 102(2) . . ?
N2 C9 H9 129.1 . . ?
C7 C9 H9 129.1 . . ?
N2 C10 C8 106(3) . . ?
N2 C10 H10 127.1 . . ?
C8 C10 H10 127.1 . . ?
N1 C11 C13 114(3) . . ?
N1 C11 C12 114(3) . . ?
C13 C11 C12 111(3) . . ?
N1 C11 H11 105.9 . . ?
C13 C11 H11 105.9 . . ?
C12 C11 H11 105.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117(3) . . ?
C14 C13 C11 122(3) . . ?
C18 C13 C11 121(3) . . ?
C13 C14 C15 122(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 119(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 116(3) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C17 C18 C13 123(3) . . ?
C17 C18 H18 118.4 . . ?
C13 C18 H18 118.4 . . ?
C21 C19 N2 110(3) . . ?
C21 C19 C20 113(3) . . ?
N2 C19 C20 111(3) . . ?
C21 C19 H19 107.4 . . ?
N2 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117(3) . . ?
C22 C21 C19 121(3) . . ?
C26 C21 C19 122(3) . . ?
C21 C22 C23 116(3) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
C24 C23 C22 127(3) . . ?
C24 C23 H23 116.6 . . ?
C22 C23 H23 116.6 . . ?
C23 C24 C25 117(3) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C26 C25 C24 119(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C21 124(3) . . ?
C25 C26 H26 118.1 . . ?
C21 C26 H26 118.1 . . ?
C6 N1 C5 111(2) . . ?
C6 N1 C11 123(3) . . ?
C5 N1 C11 125(3) . . ?
C10 N2 C9 113(2) . . ?
C10 N2 C19 124(3) . . ?
C9 N2 C19 122(2) . . ?
C1 S1 C3 94.7(15) . . ?
C1 S2 C4 93.3(14) . . ?
C7 S3 C2 91.5(14) . . ?
C2 S4 C8 93.7(15) . . ?
C32 C31 S32 123(2) . . ?
C32 C31 S31 120(2) . . ?
S32 C31 S31 117.7(18) . . ?
C31 C32 S34 120(2) . . ?
C31 C32 S33 122(2) . . ?
S34 C32 S33 117.4(18) . . ?
C34 C33 C35 107(3) . . ?
C34 C33 S31 119(3) . . ?
C35 C33 S31 134(3) . . ?
C33 C34 C36 114(3) . . ?
C33 C34 S32 115(3) . . ?
C36 C34 S32 130(3) . . ?
C33 C35 N31 107(3) . . ?
C33 C35 H35 126.7 . . ?
N31 C35 H35 126.7 . . ?
C34 C36 N31 101(3) . . ?
C34 C36 H36 129.4 . . ?
N31 C36 H36 129.4 . . ?
C38 C37 C39 112(3) . . ?
C38 C37 S33 117(2) . . ?
C39 C37 S33 130(3) . . ?
C37 C38 C40 107(3) . . ?
C37 C38 S34 117(3) . . ?
C40 C38 S34 135(3) . . ?
N32 C39 C37 101(3) . . ?
N32 C39 H39 129.7 . . ?
C37 C39 H39 129.7 . . ?
N32 C40 C38 106(3) . . ?
N32 C40 H40 127.0 . . ?
C38 C40 H40 127.0 . . ?
N31 C41 C43 109(3) . . ?
N31 C41 C42 111(3) . . ?
C43 C41 C42 112(3) . . ?
N31 C41 H41 108.3 . . ?
C43 C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
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 . . ?
C44 C43 C48 122(3) . . ?
C44 C43 C41 123(3) . . ?
C48 C43 C41 115(3) . . ?
C43 C44 C45 118(3) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
C46 C45 C44 120(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 123(4) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 H46 118.4 . . ?
C48 C47 C46 120(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 117(3) . . ?
C47 C48 H48 121.3 . . ?
C43 C48 H48 121.3 . . ?
N32 C49 C50 113(3) . . ?
N32 C49 C51 108(3) . . ?
C50 C49 C51 115(3) . . ?
N32 C49 H49 106.8 . . ?
C50 C49 H49 106.8 . . ?
C51 C49 H49 106.8 . . ?
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 . . ?
C52 C51 C56 119(3) . . ?
C52 C51 C49 121(3) . . ?
C56 C51 C49 120(3) . . ?
C51 C52 C53 117(3) . . ?
C51 C52 H52 121.7 . . ?
C53 C52 H52 121.7 . . ?
C54 C53 C52 124(4) . . ?
C54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C53 C54 C55 120(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C51 121(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C35 N31 C36 111(3) . . ?
C35 N31 C41 126(3) . . ?
C36 N31 C41 122(3) . . ?
C40 N32 C39 113(3) . . ?
C40 N32 C49 126(3) . . ?
C39 N32 C49 121(3) . . ?
C33 S31 C31 93.4(16) . . ?
C31 S32 C34 93.9(16) . . ?
C32 S33 C37 93.4(16) . . ?
C38 S34 C32 94.5(16) . . ?
C62 C61 S62 125(3) . . ?
C62 C61 S61 118(2) . . ?
S62 C61 S61 116.5(19) . . ?
C61 C62 S64 120(2) . . ?
C61 C62 S63 121(2) . . ?
S64 C62 S63 119.2(19) . . ?
C65 C63 C64 108(3) . . ?
C65 C63 S61 134(3) . . ?
C64 C63 S61 116(3) . . ?
C66 C64 C63 110(3) . . ?
C66 C64 S62 135(3) . . ?
C63 C64 S62 116(3) . . ?
C63 C65 N61 105(3) . . ?
C63 C65 H65 127.7 . . ?
N61 C65 H65 127.7 . . ?
N61 C66 C64 104(3) . . ?
N61 C66 H66 127.8 . . ?
C64 C66 H66 127.8 . . ?
C68 C67 C69 112(3) . . ?
C68 C67 S63 117(3) . . ?
C69 C67 S63 131(3) . . ?
C67 C68 C70 106(3) . . ?
C67 C68 S64 117(3) . . ?
C70 C68 S64 135(3) . . ?
N62 C69 C67 104(3) . . ?
N62 C69 H69 127.8 . . ?
C67 C69 H69 127.8 . . ?
N62 C70 C68 106(3) . . ?
N62 C70 H70 126.9 . . ?
C68 C70 H70 126.9 . . ?
N61 C71 C73 110(3) . . ?
N61 C71 C72 113(3) . . ?
C73 C71 C72 113(3) . . ?
N61 C71 H71 106.7 . . ?
C73 C71 H71 106.7 . . ?
C72 C71 H71 106.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 118(3) . . ?
C74 C73 C71 125(3) . . ?
C78 C73 C71 117(3) . . ?
C73 C74 C75 124(4) . . ?
C73 C74 H74 118.0 . . ?
C75 C74 H74 118.0 . . ?
C76 C75 C74 116(4) . . ?
C76 C75 H75 121.9 . . ?
C74 C75 H75 121.9 . . ?
C75 C76 C77 123(4) . . ?
C75 C76 H76 118.4 . . ?
C77 C76 H76 118.4 . . ?
C76 C77 C78 120(4) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 119(3) . . ?
C77 C78 H78 120.5 . . ?
C73 C78 H78 120.5 . . ?
N62 C79 C81 113(3) . . ?
N62 C79 C80 111(3) . . ?
C81 C79 C80 114(3) . . ?
N62 C79 H79 106.2 . . ?
C81 C79 H79 106.2 . . ?
C80 C79 H79 106.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 119(3) . . ?
C86 C81 C79 122(3) . . ?
C82 C81 C79 119(3) . . ?
C81 C82 C83 114(3) . . ?
C81 C82 H82 123.0 . . ?
C83 C82 H82 123.0 . . ?
C84 C83 C82 127(4) . . ?
C84 C83 H83 116.7 . . ?
C82 C83 H83 116.7 . . ?
C83 C84 C85 118(4) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
C86 C85 C84 119(4) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C85 C86 C81 122(4) . . ?
C85 C86 H86 118.8 . . ?
C81 C86 H86 118.8 . . ?
C66 N61 C65 113(3) . . ?
C66 N61 C71 124(3) . . ?
C65 N61 C71 123(3) . . ?
C70 N62 C69 111(3) . . ?
C70 N62 C79 126(3) . . ?
C69 N62 C79 124(3) . . ?
C63 S61 C61 95.4(17) . . ?
C61 S62 C64 95.9(17) . . ?
C62 S63 C67 91.4(17) . . ?
C62 S64 C68 94.4(18) . . ?
C92 C91 S91 121(2) . . ?
C92 C91 S92 121(2) . . ?
S91 C91 S92 118.5(18) . . ?
C91 C92 S93 119(2) . . ?
C91 C92 S94 122(2) . . ?
S93 C92 S94 118.6(19) . . ?
C94 C93 C95 109(3) . . ?
C94 C93 S91 117(3) . . ?
C95 C93 S91 134(3) . . ?
C93 C94 C96 112(3) . . ?
C93 C94 S92 118(3) . . ?
C96 C94 S92 130(3) . . ?
C93 C95 N91 102(3) . . ?
C93 C95 H95 128.9 . . ?
N91 C95 H95 128.9 . . ?
N91 C96 C94 103(3) . . ?
N91 C96 H96 128.7 . . ?
C94 C96 H96 128.7 . . ?
C98 C97 C99 110(3) . . ?
C98 C97 S93 115(3) . . ?
C99 C97 S93 134(3) . . ?
C97 C98 C100 110(3) . . ?
C97 C98 S94 121(3) . . ?
C100 C98 S94 128(3) . . ?
N92 C99 C97 103(3) . . ?
N92 C99 H99 128.5 . . ?
C97 C99 H99 128.5 . . ?
N92 C100 C98 103(3) . . ?
N92 C100 H100 128.4 . . ?
C98 C100 H100 128.4 . . ?
N91 C101 C103 112(3) . . ?
N91 C101 C102 115(3) . . ?
C103 C101 C102 115(3) . . ?
N91 C101 H101 104.6 . . ?
C103 C101 H101 104.6 . . ?
C102 C101 H101 104.6 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C104 C103 C108 122(3) . . ?
C104 C103 C101 124(3) . . ?
C108 C103 C101 114(3) . . ?
C103 C104 C105 123(4) . . ?
C103 C104 H104 118.7 . . ?
C105 C104 H104 118.7 . . ?
C106 C105 C104 114(4) . . ?
C106 C105 H105 123.2 . . ?
C104 C105 H105 123.2 . . ?
C105 C106 C107 126(4) . . ?
C105 C106 H106 117.1 . . ?
C107 C106 H106 117.1 . . ?
C106 C107 C108 121(4) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C103 C108 C107 115(3) . . ?
C103 C108 H108 122.4 . . ?
C107 C108 H108 122.4 . . ?
C110 C109 N92 111(3) . . ?
C110 C109 C111 120(3) . . ?
N92 C109 C111 107(3) . . ?
C110 C109 H109 105.9 . . ?
N92 C109 H109 105.9 . . ?
C111 C109 H109 105.9 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C116 117(3) . . ?
C112 C111 C109 122(3) . . ?
C116 C111 C109 121(3) . . ?
C111 C112 C113 119(4) . . ?
C111 C112 H112 120.5 . . ?
C113 C112 H112 120.5 . . ?
C114 C113 C112 123(4) . . ?
C114 C113 H113 118.3 . . ?
C112 C113 H113 118.3 . . ?
C113 C114 C115 116(4) . . ?
C113 C114 H114 121.8 . . ?
C115 C114 H114 121.8 . . ?
C116 C115 C114 121(4) . . ?
C116 C115 H115 119.6 . . ?
C114 C115 H115 119.6 . . ?
C115 C116 C111 123(4) . . ?
C115 C116 H116 118.7 . . ?
C111 C116 H116 118.7 . . ?
C96 N91 C95 114(3) . . ?
C96 N91 C101 123(3) . . ?
C95 N91 C101 122(3) . . ?
C100 N92 C99 113(3) . . ?
C100 N92 C109 127(3) . . ?
C99 N92 C109 120(3) . . ?
C91 S91 C93 94.0(17) . . ?
C91 S92 C94 92.3(16) . . ?
C92 S93 C97 93.7(17) . . ?
C92 S94 C98 90.9(17) . . ?
C122 C121 S122 122(3) . . ?
C122 C121 S121 120(2) . . ?
S122 C121 S121 118.1(19) . . ?
C121 C122 S123 121(2) . . ?
C121 C122 S124 119(2) . . ?
S123 C122 S124 120(2) . . ?
C125 C123 C124 107(3) . . ?
C125 C123 S121 137(3) . . ?
C124 C123 S121 116(3) . . ?
C123 C124 C126 112(3) . . ?
C123 C124 S122 119(3) . . ?
C126 C124 S122 130(3) . . ?
N121 C125 C123 107(3) . . ?
N121 C125 H125 126.5 . . ?
C123 C125 H125 126.5 . . ?
C124 C126 N121 103(3) . . ?
C124 C126 H126 128.5 . . ?
N121 C126 H126 128.5 . . ?
C128 C127 C129 110(3) . . ?
C128 C127 S123 117(3) . . ?
C129 C127 S123 132(3) . . ?
C127 C128 C130 109(3) . . ?
C127 C128 S124 117(3) . . ?
C130 C128 S124 134(3) . . ?
N122 C129 C127 103(3) . . ?
N122 C129 H129 128.7 . . ?
C127 C129 H129 128.7 . . ?
N122 C130 C128 105(3) . . ?
N122 C130 H130 127.5 . . ?
C128 C130 H130 127.5 . . ?
C133 C131 N121 110(3) . . ?
C133 C131 C132 116(3) . . ?
N121 C131 C132 110(3) . . ?
C133 C131 H131 107.2 . . ?
N121 C131 H131 107.2 . . ?
C132 C131 H131 107.2 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C138 C133 C134 121(3) . . ?
C138 C133 C131 117(3) . . ?
C134 C133 C131 122(3) . . ?
C133 C134 C135 120(4) . . ?
C133 C134 H134 120.2 . . ?
C135 C134 H134 120.2 . . ?
C136 C135 C134 119(4) . . ?
C136 C135 H135 120.6 . . ?
C134 C135 H135 120.6 . . ?
C135 C136 C137 124(4) . . ?
C135 C136 H136 117.8 . . ?
C137 C136 H136 117.8 . . ?
C138 C137 C136 117(4) . . ?
C138 C137 H137 121.3 . . ?
C136 C137 H137 121.3 . . ?
C133 C138 C137 119(3) . . ?
C133 C138 H138 120.5 . . ?
C137 C138 H138 120.5 . . ?
N122 C139 C140 111(3) . . ?
N122 C139 C141 111(3) . . ?
C140 C139 C141 110(3) . . ?
N122 C139 H139 108.5 . . ?
C140 C139 H139 108.5 . . ?
C141 C139 H139 108.5 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C142 C141 C146 120(3) . . ?
C142 C141 C139 123(3) . . ?
C146 C141 C139 117(3) . . ?
C141 C142 C143 115(3) . . ?
C141 C142 H142 122.7 . . ?
C143 C142 H142 122.7 . . ?
C144 C143 C142 125(4) . . ?
C144 C143 H143 117.7 . . ?
C142 C143 H143 117.7 . . ?
C143 C144 C145 120(4) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
C146 C145 C144 119(4) . . ?
C146 C145 H145 120.7 . . ?
C144 C145 H145 120.7 . . ?
C145 C146 C141 122(4) . . ?
C145 C146 H146 119.1 . . ?
C141 C146 H146 119.1 . . ?
C125 N121 C126 111(3) . . ?
C125 N121 C131 124(3) . . ?
C126 N121 C131 125(3) . . ?
C130 N122 C129 113(3) . . ?
C130 N122 C139 123(3) . . ?
C129 N122 C139 124(3) . . ?
C123 S121 C121 94.7(18) . . ?
C121 S122 C124 92.7(17) . . ?
C122 S123 C127 92.1(17) . . ?
C122 S124 C128 93.1(17) . . ?
C152 C151 S151 124(2) . . ?
C152 C151 S152 118(2) . . ?
S151 C151 S152 117.5(17) . . ?
C151 C152 S154 124(2) . . ?
C151 C152 S153 118(2) . . ?
S154 C152 S153 118.6(17) . . ?
C155 C153 C154 107(3) . . ?
C155 C153 S151 137(3) . . ?
C154 C153 S151 115(2) . . ?
C153 C154 C156 111(3) . . ?
C153 C154 S152 118(2) . . ?
C156 C154 S152 131(2) . . ?
C153 C155 N151 107(3) . . ?
C153 C155 H155 126.5 . . ?
N151 C155 H155 126.5 . . ?
N151 C156 C154 102(3) . . ?
N151 C156 H156 128.8 . . ?
C154 C156 H156 128.8 . . ?
C158 C157 C159 111(3) . . ?
C158 C157 S153 119(2) . . ?
C159 C157 S153 130(2) . . ?
C157 C158 C160 108(3) . . ?
C157 C158 S154 117(2) . . ?
C160 C158 S154 135(3) . . ?
N152 C159 C157 103(3) . . ?
N152 C159 H159 128.6 . . ?
C157 C159 H159 128.6 . . ?
N152 C160 C158 107(3) . . ?
N152 C160 H160 126.5 . . ?
C158 C160 H160 126.5 . . ?
N151 C161 C163 112(3) . . ?
N151 C161 C162 113(3) . . ?
C163 C161 C162 116(3) . . ?
N151 C161 H161 104.7 . . ?
C163 C161 H161 104.7 . . ?
C162 C161 H161 104.7 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C164 C163 C168 117(3) . . ?
C164 C163 C161 123(3) . . ?
C168 C163 C161 120(3) . . ?
C163 C164 C165 123(3) . . ?
C163 C164 H164 118.6 . . ?
C165 C164 H164 118.6 . . ?
C166 C165 C164 118(3) . . ?
C166 C165 H165 120.8 . . ?
C164 C165 H165 120.8 . . ?
C165 C166 C167 123(3) . . ?
C165 C166 H166 118.6 . . ?
C167 C166 H166 118.6 . . ?
C168 C167 C166 115(3) . . ?
C168 C167 H167 122.3 . . ?
C166 C167 H167 122.3 . . ?
C167 C168 C163 124(3) . . ?
C167 C168 H168 118.1 . . ?
C163 C168 H168 118.1 . . ?
C171 C169 N152 110(3) . . ?
C171 C169 C170 113(3) . . ?
N152 C169 C170 113(3) . . ?
C171 C169 H169 106.7 . . ?
N152 C169 H169 106.7 . . ?
C170 C169 H169 106.7 . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C172 C171 C176 117(3) . . ?
C172 C171 C169 122(3) . . ?
C176 C171 C169 120(3) . . ?
C171 C172 C173 117(3) . . ?
C171 C172 H172 121.4 . . ?
C173 C172 H172 121.4 . . ?
C174 C173 C172 125(3) . . ?
C174 C173 H173 117.4 . . ?
C172 C173 H173 117.4 . . ?
C173 C174 C175 118(3) . . ?
C173 C174 H174 120.8 . . ?
C175 C174 H174 120.8 . . ?
C176 C175 C174 119(3) . . ?
C176 C175 H175 120.4 . . ?
C174 C175 H175 120.4 . . ?
C175 C176 C171 122(3) . . ?
C175 C176 H176 118.8 . . ?
C171 C176 H176 118.8 . . ?
C156 N151 C155 112(3) . . ?
C156 N151 C161 125(3) . . ?
C155 N151 C161 122(3) . . ?
C160 N152 C159 112(3) . . ?
C160 N152 C169 125(3) . . ?
C159 N152 C169 123(3) . . ?
C151 S151 C153 95.5(15) . . ?
C151 S152 C154 93.6(15) . . ?
C157 S153 C152 91.4(15) . . ?
C152 S154 C158 93.8(15) . . ?
I1 I2 I3 177.33(16) . . ?
I13 I12 I11 177.48(16) . . ?
I23 I22 I21 176.44(16) . . ?
I31 I32 I33 176.98(15) . . ?
I43 I42 I41 178.34(16) . . ?
I51 I52 I53 178.48(16) . . ?

_refine_diff_density_max         2.034
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.298

_vrf_PLAT029_1570post            
; 
PROBLEM: theta_full low   48
        
RESPONSE: data was collected only to two theta = 50 due to weak diffraction
 of the crystal
;

_vrf_PLAT434_1570post            
; 
PROBLEM: short I43--I51  3.50 Ang.  
        
RESPONSE: There are three end to end I3--I3 contacts, this is the shortest,
the other two are 3.55 and 3.61 Ang.
;

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method electrocrystallisation
####################################################################### 
# 
# 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_1780JWEE
_database_code_depnum_ccdc_archive 'CCDC 1413632'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systemati         
;
Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalene
triiodide THF solvate  12.I3.THF
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 I3 N2 O S4'
_chemical_formula_weight         1043.61

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   25.5744(5)
_cell_length_b                   8.9609(2)
_cell_length_c                   19.6079(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.5900(10)
_cell_angle_gamma                90
_cell_volume                     3743.19(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14185
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.762
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_reflns_number            18472
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             8219
_reflns_number_gt                7639
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.910

_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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+20.0673P] 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 3200 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.115(13)
_chemical_absolute_configuration ad
# chirality known from the starting material. 
_refine_ls_number_reflns         8219
_refine_ls_number_parameters     419
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_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
I1 I 0.0000 0.67145(9) 0.0000 0.01999(11) Uani 1 2 d S T P . .
I2 I -0.00798(2) 0.67148(6) -0.15523(2) 0.02697(10) Uani 1 1 d . . . . .
I3 I 0.0000 0.68275(12) 0.5000 0.03256(15) Uani 1 2 d S T P . .
I4 I -0.01101(2) 0.68370(8) 0.64194(3) 0.04417(15) Uani 1 1 d . . . . .
S1 S 0.91777(12) 0.3432(2) 1.02042(15) 0.0231(5) Uani 1 1 d . . . . .
S2 S 0.92222(12) 0.0129(2) 1.02867(15) 0.0236(5) Uani 1 1 d . . . . .
S3 S 0.92711(11) 0.3334(2) 0.86573(14) 0.0202(4) Uani 1 1 d . . . . .
S4 S 0.92442(12) 0.0029(2) 0.86818(15) 0.0229(5) Uani 1 1 d . . . . .
N1 N 0.9138(2) 0.1554(8) 0.6734(3) 0.0229(12) Uani 1 1 d . . . . .
N2 N 0.9095(2) 0.1904(9) 1.2011(3) 0.0286(13) Uani 1 1 d . . . . .
C1 C 0.9088(5) 0.3147(10) 1.1601(6) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.9058 0.4158 1.1722 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9135(4) 0.2622(9) 1.0972(6) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.9166(5) 0.1051(9) 1.1015(6) 0.0239(19) Uani 1 1 d . . . . .
C4 C 0.9143(4) 0.0614(10) 1.1678(6) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.9157 -0.0375 1.1862 0.035 Uiso 1 1 calc R U . . .
C5 C 0.9198(2) 0.1751(10) 0.9786(3) 0.0186(10) Uani 1 1 d . . . . .
C6 C 0.9223(2) 0.1710(10) 0.9096(3) 0.0182(10) Uani 1 1 d . . . . .
C7 C 0.9225(4) 0.2417(8) 0.7846(5) 0.0195(17) Uani 1 1 d . . . . .
C8 C 0.9196(4) 0.0843(9) 0.7845(6) 0.0240(19) Uani 1 1 d . . . . .
C9 C 0.9191(4) 0.2824(9) 0.7144(6) 0.0240(18) Uani 1 1 d . . . . .
H9 H 0.9203 0.3813 0.6978 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9138(4) 0.0316(8) 0.7154(5) 0.0221(17) Uani 1 1 d . . . . .
H10 H 0.9105 -0.0698 0.6994 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8977(3) 0.2038(10) 1.2671(4) 0.0314(19) Uani 1 1 d . . . . .
H11 H 0.9183 0.2974 1.2985 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9261(3) 0.0730(10) 1.3262(5) 0.0373(19) Uani 1 1 d . . . . .
H12A H 0.9068 -0.0201 1.2966 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9183 0.0854 1.3696 0.056 Uiso 1 1 calc R U . . .
H12C H 0.9714 0.0695 1.3505 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8272(3) 0.2152(9) 1.2316(4) 0.0307(18) Uani 1 1 d . . . . .
C14 C 0.7845(3) 0.1409(11) 1.1610(5) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.7985 0.0898 1.1314 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7200(3) 0.1390(10) 1.1315(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.6912 0.0870 1.0825 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6992(3) 0.2111(9) 1.1730(5) 0.0334(19) Uani 1 1 d . . . . .
H16 H 0.6560 0.2077 1.1533 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7420(3) 0.2921(8) 1.2459(5) 0.0269(15) Uani 1 1 d . . . . .
C18 C 0.7217(4) 0.3689(10) 1.2899(5) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.6789 0.3619 1.2724 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7617(4) 0.4525(9) 1.3567(6) 0.0388(19) Uani 1 1 d . . . . .
H19 H 0.7466 0.5048 1.3846 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8250(5) 0.4623(10) 1.3846(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.8528 0.5214 1.4313 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8471(3) 0.3872(8) 1.3450(4) 0.0274(15) Uani 1 1 d . . . . .
H21 H 0.8903 0.3947 1.3649 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8071(3) 0.2980(8) 1.2748(5) 0.0265(15) Uani 1 1 d . . . . .
C23 C 0.8998(3) 0.1420(7) 0.5897(4) 0.0230(16) Uani 1 1 d . . . . .
H23 H 0.9205 0.0494 0.5872 0.028 Uiso 1 1 calc R U . . .
C24 C 0.9264(3) 0.2747(8) 0.5701(5) 0.0310(17) Uani 1 1 d . . . . .
H24A H 0.9027 0.3648 0.5647 0.047 Uiso 1 1 calc R U . . .
H24B H 0.9232 0.2561 0.5186 0.047 Uiso 1 1 calc R U . . .
H24C H 0.9706 0.2885 0.6143 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8293(3) 0.1286(7) 0.5263(4) 0.0200(13) Uani 1 1 d . . . . .
C26 C 0.7871(3) 0.2023(8) 0.5361(4) 0.0263(15) Uani 1 1 d . . . . .
H26 H 0.8019 0.2582 0.5846 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7219(3) 0.1972(9) 0.4757(4) 0.0301(16) Uani 1 1 d . . . . .
H27 H 0.6936 0.2469 0.4850 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6997(3) 0.1225(8) 0.4052(4) 0.0281(16) Uani 1 1 d . . . . .
H29 H 0.6559 0.1220 0.3644 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7415(3) 0.0445(8) 0.3916(4) 0.0247(14) Uani 1 1 d . . . . .
C31 C 0.7195(4) -0.0358(9) 0.3191(5) 0.0307(18) Uani 1 1 d . . . . .
H31 H 0.6760 -0.0321 0.2771 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7583(4) -0.1190(9) 0.3068(5) 0.0354(18) Uani 1 1 d . . . . .
H32 H 0.7417 -0.1741 0.2576 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8231(5) -0.1227(10) 0.3677(6) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.8502 -0.1826 0.3602 0.037 Uiso 1 1 calc R U . . .
C34 C 0.8471(3) -0.0398(8) 0.4379(4) 0.0246(14) Uani 1 1 d . . . . .
H34 H 0.8911 -0.0393 0.4773 0.030 Uiso 1 1 calc R U . . .
C35 C 0.8072(3) 0.0457(7) 0.4526(4) 0.0197(13) Uani 1 1 d . . . . .
O41 O 0.8057(5) 0.5872(14) 1.0638(8) 0.066(4) Uiso 0.593(10) 1 d D . P A 1
O51 O 0.8578(5) 0.7034(18) 1.1549(8) 0.045(4) Uiso 0.407(10) 1 d D . P A 2
C41 C 0.8243(10) 0.7201(15) 1.1114(9) 0.0666(17) Uiso 0.593(10) 1 d D U P A 1
H41A H 0.7980 0.8042 1.0764 0.080 Uiso 0.593(10) 1 calc R U P A 1
H41B H 0.8685 0.7430 1.1316 0.080 Uiso 0.593(10) 1 calc R U P A 1
C42 C 0.8181(4) 0.7053(13) 1.1842(5) 0.0666(17) Uiso 1 1 d D U . . .
H42A H 0.8502 0.6396 1.2281 0.080 Uiso 0.593(10) 1 calc R U P A 1
H42B H 0.8160 0.8023 1.2068 0.080 Uiso 0.593(10) 1 calc R U P A 1
H42C H 0.8111 0.8105 1.1925 0.080 Uiso 0.407(10) 1 calc R U P A 2
H42D H 0.8403 0.6557 1.2383 0.080 Uiso 0.407(10) 1 calc R U P A 2
C43 C 0.7548(4) 0.6310(11) 1.1298(6) 0.0666(17) Uiso 1 1 d D U . . .
H43A H 0.7219 0.7078 1.0997 0.080 Uiso 0.593(10) 1 calc R U P A 1
H43B H 0.7444 0.5725 1.1637 0.080 Uiso 0.593(10) 1 calc R U P A 1
H43C H 0.7221 0.6700 1.1374 0.080 Uiso 0.407(10) 1 calc R U P A 2
H43D H 0.7565 0.5206 1.1327 0.080 Uiso 0.407(10) 1 calc R U P A 2
C44 C 0.7568(7) 0.5289(15) 1.0697(10) 0.0666(17) Uiso 0.593(10) 1 d D U P A 1
H44A H 0.7661 0.4250 1.0902 0.080 Uiso 0.593(10) 1 calc R U P A 1
H44B H 0.7163 0.5308 1.0157 0.080 Uiso 0.593(10) 1 calc R U P A 1
C52 C 0.8158(7) 0.697(4) 1.0685(8) 0.0666(17) Uiso 0.407(10) 1 d D U P A 2
H52A H 0.8230 0.6047 1.0467 0.080 Uiso 0.407(10) 1 calc R U P A 2
H52B H 0.8213 0.7842 1.0424 0.080 Uiso 0.407(10) 1 calc R U P A 2
C53 C 0.7506(8) 0.6957(17) 1.0528(15) 0.0666(17) Uiso 0.407(10) 1 d D U P A 2
H53A H 0.7221 0.6335 1.0042 0.080 Uiso 0.407(10) 1 calc R U P A 2
H53B H 0.7337 0.7985 1.0419 0.080 Uiso 0.407(10) 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
I1 I2 2.9357(4) 2 ?
I1 I2 2.9357(4) . ?
I3 I4 2.9481(5) 2_556 ?
I3 I4 2.9482(5) . ?
S1 C2 1.729(10) . ?
S1 C5 1.729(9) . ?
S2 C3 1.724(10) . ?
S2 C5 1.736(8) . ?
S3 C6 1.729(8) . ?
S3 C7 1.736(9) . ?
S4 C6 1.726(9) . ?
S4 C8 1.736(10) . ?
N1 C9 1.356(10) . ?
N1 C10 1.382(10) . ?
N1 C23 1.477(8) . ?
N2 C4 1.365(11) . ?
N2 C1 1.368(12) . ?
N2 C11 1.489(8) . ?
C1 C2 1.385(14) . ?
C2 C3 1.411(8) . ?
C3 C4 1.391(13) . ?
C5 C6 1.390(7) . ?
C7 C9 1.379(13) . ?
C7 C8 1.412(9) . ?
C8 C10 1.364(13) . ?
C11 C12 1.521(11) . ?
C11 C13 1.535(9) . ?
C13 C14 1.370(10) . ?
C13 C22 1.419(10) . ?
C14 C15 1.413(10) . ?
C15 C16 1.356(11) . ?
C16 C17 1.427(11) . ?
C17 C18 1.410(11) . ?
C17 C22 1.432(9) . ?
C18 C19 1.357(13) . ?
C19 C20 1.396(13) . ?
C20 C21 1.362(11) . ?
C21 C22 1.423(11) . ?
C23 C24 1.522(9) . ?
C23 C25 1.527(9) . ?
C25 C26 1.367(9) . ?
C25 C35 1.434(9) . ?
C26 C27 1.413(9) . ?
C27 C29 1.347(10) . ?
C29 C30 1.422(10) . ?
C30 C31 1.403(10) . ?
C30 C35 1.424(9) . ?
C31 C32 1.364(11) . ?
C32 C33 1.408(13) . ?
C33 C34 1.374(11) . ?
C34 C35 1.428(9) . ?
O41 C44 1.417(4) . ?
O41 C41 1.423(4) . ?
O51 C42 1.415(4) . ?
O51 C52 1.420(4) . ?
C41 C42 1.527(4) . ?
C42 C43 1.514(4) . ?
C43 C44 1.515(4) . ?
C43 C53 1.57(2) . ?
C52 C53 1.518(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
I2 I1 I2 179.99(4) 2 . ?
I4 I3 I4 179.67(5) 2_556 . ?
C2 S1 C5 94.6(4) . . ?
C3 S2 C5 94.2(4) . . ?
C6 S3 C7 94.0(4) . . ?
C6 S4 C8 94.2(4) . . ?
C9 N1 C10 110.7(5) . . ?
C9 N1 C23 127.6(6) . . ?
C10 N1 C23 121.1(6) . . ?
C4 N2 C1 112.7(5) . . ?
C4 N2 C11 126.7(8) . . ?
C1 N2 C11 120.1(8) . . ?
N2 C1 C2 105.4(8) . . ?
C1 C2 C3 108.4(10) . . ?
C1 C2 S1 135.3(7) . . ?
C3 C2 S1 116.2(9) . . ?
C4 C3 C2 107.8(10) . . ?
C4 C3 S2 135.0(7) . . ?
C2 C3 S2 117.2(9) . . ?
N2 C4 C3 105.6(7) . . ?
C6 C5 S1 120.9(7) . . ?
C6 C5 S2 121.4(7) . . ?
S1 C5 S2 117.5(3) . . ?
C5 C6 S4 120.8(7) . . ?
C5 C6 S3 121.1(7) . . ?
S4 C6 S3 118.1(3) . . ?
C9 C7 C8 106.8(9) . . ?
C9 C7 S3 136.4(6) . . ?
C8 C7 S3 116.7(9) . . ?
C10 C8 C7 108.9(10) . . ?
C10 C8 S4 134.8(6) . . ?
C7 C8 S4 116.3(9) . . ?
N1 C9 C7 107.5(7) . . ?
C8 C10 N1 106.2(7) . . ?
N2 C11 C12 111.0(7) . . ?
N2 C11 C13 111.3(6) . . ?
C12 C11 C13 110.1(6) . . ?
C14 C13 C22 120.5(6) . . ?
C14 C13 C11 120.4(6) . . ?
C22 C13 C11 119.1(6) . . ?
C13 C14 C15 121.1(7) . . ?
C16 C15 C14 120.3(7) . . ?
C15 C16 C17 120.3(6) . . ?
C18 C17 C16 121.6(7) . . ?
C18 C17 C22 118.8(7) . . ?
C16 C17 C22 119.6(6) . . ?
C19 C18 C17 121.5(8) . . ?
C18 C19 C20 120.4(8) . . ?
C21 C20 C19 120.1(9) . . ?
C20 C21 C22 121.8(7) . . ?
C13 C22 C21 124.6(6) . . ?
C13 C22 C17 118.1(7) . . ?
C21 C22 C17 117.3(6) . . ?
N1 C23 C24 110.5(6) . . ?
N1 C23 C25 111.2(5) . . ?
C24 C23 C25 110.3(6) . . ?
C26 C25 C35 119.3(6) . . ?
C26 C25 C23 121.1(6) . . ?
C35 C25 C23 119.4(5) . . ?
C25 C26 C27 121.6(6) . . ?
C29 C27 C26 120.6(6) . . ?
C27 C29 C30 120.2(6) . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 C35 118.8(7) . . ?
C29 C30 C35 119.9(6) . . ?
C32 C31 C30 122.3(8) . . ?
C31 C32 C33 119.5(8) . . ?
C34 C33 C32 120.1(8) . . ?
C33 C34 C35 121.3(7) . . ?
C30 C35 C34 117.9(6) . . ?
C30 C35 C25 118.4(6) . . ?
C34 C35 C25 123.7(6) . . ?
C44 O41 C41 104.3(11) . . ?
C42 O51 C52 104.3(11) . . ?
O41 C41 C42 111.6(10) . . ?
O51 C42 C43 115.9(9) . . ?
C43 C42 C41 90.3(9) . . ?
C42 C43 C44 109.2(9) . . ?
C42 C43 C53 89.5(10) . . ?
O41 C44 C43 104.6(10) . . ?
O51 C52 C53 105.2(15) . . ?
C52 C53 C43 109.0(15) . . ?

_refine_diff_density_max         1.974
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.111

_vrf_PLAT987_1780JWEE            
; 
PROBLEM:   The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE:  The Flack parameter as reported is calculated by the recently
 published Parsons quotient method. Refinement by the conventional method using all 
data, as suggested in the alert, gives 0.10(3), which is essentially the same value 
but with a higher standard uncertainty, barely 3sigma from zero.
;

_vrf_PLAT202_1780JWEE            
; 
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          5   
RESPONSE:  This is a disordered THF molecule
;
_vrf_PLAT431_1780JWEE            
; 
PROBLEM: Short Inter HL..A Contact  I2     ..  S3      ..       3.59 Ang. 
RESPONSE: ...this is not unexpected.
;


_shelxl_version_number           2013-4

_chemical_name_systematic        
'Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalene triiodide THF solvate  12.I3.THF'
_exptl_crystal_recrystallization_method electrocrystallisation
####################################################################### 
# 
# 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_OU1JWC
_database_code_depnum_ccdc_archive 'CCDC 1413633'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalenetriiodide chlorobenzene solvate 12.I3.PhCl'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H31 Cl I3 N2 S4'
_chemical_formula_weight         1084.06

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   26.3842(14)
_cell_length_b                   9.0879(2)
_cell_length_c                   19.4801(9)
_cell_angle_alpha                90
_cell_angle_beta                 123.371(7)
_cell_angle_gamma                90
_cell_volume                     3900.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6624
_cell_measurement_theta_min      2.9468
_cell_measurement_theta_max      28.9122

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean 15.9832
_diffrn_reflns_number            9095
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_point_group_measured_fraction_full 0.725
_reflns_number_total             6467
_reflns_number_gt                5804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.366
_reflns_Friedel_fraction_max     0.356
_reflns_Friedel_fraction_full    0.433

_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)   
;
_computing_structure_solution    SHELX-s
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0376P)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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ad
# This is in agreement with known chirality of starting donor
_refine_ls_number_reflns         6467
_refine_ls_number_parameters     454
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
I1 I 0.5000 0.28170(6) 0.5000 0.01860(11) Uani 1 2 d S T P . .
I2 I 0.47549(2) 0.28162(4) 0.33401(2) 0.02362(10) Uani 1 1 d . . . . .
I3 I 0.5000 0.31091(6) 0.0000 0.02418(13) Uani 1 2 d S T P . .
I4 I 0.47220(2) 0.30937(5) 0.12724(2) 0.03058(11) Uani 1 1 d . . . . .
Cl1 Cl 0.77952(10) 0.5058(2) 0.52605(11) 0.0464(5) Uani 1 1 d . . . . .
S1 S 0.43263(9) 0.62627(16) 0.54813(11) 0.0177(4) Uani 1 1 d . . . . .
S2 S 0.43078(9) 0.95300(17) 0.54225(10) 0.0175(4) Uani 1 1 d . . . . .
S3 S 0.42039(9) 0.61621(16) 0.37636(10) 0.0160(3) Uani 1 1 d . . . . .
S4 S 0.42128(9) 0.94323(16) 0.37246(10) 0.0172(4) Uani 1 1 d . . . . .
N1 N 0.42752(19) 0.8035(6) 0.7280(2) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.4021(2) 0.7681(5) 0.1755(2) 0.0153(9) Uani 1 1 d . . . . .
C1 C 0.4268(2) 0.7871(7) 0.4962(3) 0.0154(10) Uani 1 1 d . . . . .
C2 C 0.4230(2) 0.7830(7) 0.4212(3) 0.0151(10) Uani 1 1 d . . . . .
C3 C 0.4326(3) 0.7180(6) 0.6265(4) 0.0161(14) Uani 1 1 d . . . . .
C4 C 0.4307(3) 0.8735(6) 0.6224(4) 0.0153(14) Uani 1 1 d . . . . .
C5 C 0.4107(3) 0.6967(7) 0.2883(4) 0.0151(13) Uani 1 1 d . . . . .
C6 C 0.4132(3) 0.8524(6) 0.2891(4) 0.0169(14) Uani 1 1 d . . . . .
C7 C 0.4299(3) 0.6755(7) 0.6923(4) 0.0178(15) Uani 1 1 d . . . . .
H7 H 0.4296 0.5778 0.7095 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4274(4) 0.9222(7) 0.6867(4) 0.0207(16) Uani 1 1 d . . . . .
H8 H 0.4254 1.0219 0.6996 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4033(3) 0.6482(7) 0.2180(4) 0.0170(14) Uani 1 1 d . . . . .
H9 H 0.3996 0.5485 0.2012 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4069(3) 0.8954(7) 0.2162(4) 0.0189(15) Uani 1 1 d . . . . .
H10 H 0.4061 0.9932 0.1984 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4115(2) 0.8134(7) 0.7902(3) 0.0183(12) Uani 1 1 d . . . . .
H11 H 0.4304 0.9055 0.8226 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3901(3) 0.7584(7) 0.0919(3) 0.0181(13) Uani 1 1 d . . . . .
H12 H 0.4090 0.6655 0.0886 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4375(3) 0.6844(7) 0.8505(4) 0.0240(15) Uani 1 1 d . . . . .
H13A H 0.4196 0.5922 0.8206 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4278 0.6972 0.8920 0.036 Uiso 1 1 calc R U . . .
H13C H 0.4816 0.6810 0.8774 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4195(3) 0.8869(7) 0.0760(4) 0.0239(14) Uani 1 1 d . . . . .
H14A H 0.3967 0.9772 0.0686 0.036 Uiso 1 1 calc R U . . .
H14B H 0.4191 0.8675 0.0263 0.036 Uiso 1 1 calc R U . . .
H14C H 0.4614 0.8985 0.1230 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3429(3) 0.8265(6) 0.7491(3) 0.0177(12) Uani 1 1 d . . . . .
C16 C 0.3037(3) 0.7497(7) 0.6788(3) 0.0240(14) Uani 1 1 d . . . . .
H16 H 0.3194 0.6913 0.6541 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2401(3) 0.7556(7) 0.6420(4) 0.0284(16) Uani 1 1 d . . . . .
H17 H 0.2136 0.7043 0.5922 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2171(3) 0.8345(7) 0.6779(4) 0.0273(15) Uani 1 1 d . . . . .
H18 H 0.1746 0.8361 0.6539 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2561(3) 0.9145(7) 0.7509(4) 0.0216(14) Uani 1 1 d . . . . .
C20 C 0.2328(4) 0.9973(8) 0.7890(4) 0.0289(16) Uani 1 1 d . . . . .
H20 H 0.1905 0.9946 0.7665 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2688(4) 1.0799(7) 0.8562(4) 0.0315(17) Uani 1 1 d . . . . .
H21 H 0.2516 1.1354 0.8798 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3315(4) 1.0846(7) 0.8916(4) 0.0279(17) Uani 1 1 d . . . . .
H22 H 0.3566 1.1451 0.9381 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3566(3) 1.0020(7) 0.8589(3) 0.0218(14) Uani 1 1 d . . . . .
H23 H 0.3994 1.0030 0.8845 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3198(3) 0.9142(6) 0.7871(4) 0.0193(13) Uani 1 1 d . . . . .
C25 C 0.3220(3) 0.7514(6) 0.0260(3) 0.0166(12) Uani 1 1 d . . . . .
C26 C 0.2814(3) 0.8247(7) 0.0362(3) 0.0194(12) Uani 1 1 d . . . . .
H26 H 0.2956 0.8765 0.0860 0.023 Uiso 1 1 calc R U . . .
C27 C 0.2184(3) 0.8249(7) -0.0261(3) 0.0219(13) Uani 1 1 d . . . . .
H27 H 0.1909 0.8758 -0.0175 0.026 Uiso 1 1 calc R U . . .
C28 C 0.1972(3) 0.7521(7) -0.0985(3) 0.0222(14) Uani 1 1 d . . . . .
H28 H 0.1550 0.7523 -0.1400 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2382(3) 0.6761(6) -0.1118(3) 0.0174(13) Uani 1 1 d . . . . .
C30 C 0.2165(3) 0.5990(7) -0.1869(4) 0.0262(15) Uani 1 1 d . . . . .
H30 H 0.1746 0.6026 -0.2294 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2550(4) 0.5208(7) -0.1983(4) 0.0293(17) Uani 1 1 d . . . . .
H31 H 0.2399 0.4710 -0.2488 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3171(4) 0.5128(7) -0.1360(4) 0.0252(16) Uani 1 1 d . . . . .
H32 H 0.3433 0.4542 -0.1440 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3402(3) 0.5887(7) -0.0640(4) 0.0218(14) Uani 1 1 d . . . . .
H33 H 0.3825 0.5860 -0.0234 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3010(3) 0.6722(6) -0.0493(3) 0.0167(12) Uani 1 1 d . . . . .
C35 C 0.7326(4) 0.4027(7) 0.4382(4) 0.0326(17) Uani 1 1 d . . . . .
C36 C 0.6723(4) 0.3822(7) 0.4126(4) 0.0349(18) Uani 1 1 d . . . . .
H36 H 0.6580 0.4186 0.4448 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6341(3) 0.3095(8) 0.3409(4) 0.0363(16) Uani 1 1 d . . . . .
H37 H 0.5926 0.2972 0.3220 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6555(4) 0.2541(8) 0.2959(5) 0.0410(19) Uani 1 1 d . . . . .
H38 H 0.6283 0.2044 0.2458 0.049 Uiso 1 1 calc R U . . .
C39 C 0.7155(3) 0.2689(9) 0.3217(4) 0.0392(17) Uani 1 1 d . . . . .
H39 H 0.7299 0.2266 0.2910 0.047 Uiso 1 1 calc R U . . .
C40 C 0.7540(4) 0.3456(8) 0.3926(5) 0.0384(18) Uani 1 1 d . . . . .
H40 H 0.7952 0.3596 0.4104 0.046 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
I1 I2 2.9281(3) . ?
I1 I2 2.9281(3) 2_656 ?
I3 I4 2.9465(4) . ?
I3 I4 2.9466(4) 2_655 ?
Cl1 C35 1.734(7) . ?
S1 C1 1.735(6) . ?
S1 C3 1.739(7) . ?
S2 C4 1.723(6) . ?
S2 C1 1.728(6) . ?
S3 C2 1.732(6) . ?
S3 C5 1.749(6) . ?
S4 C2 1.725(6) . ?
S4 C6 1.726(6) . ?
N1 C8 1.345(8) . ?
N1 C7 1.373(8) . ?
N1 C11 1.488(6) . ?
N2 C9 1.358(7) . ?
N2 C10 1.369(7) . ?
N2 C12 1.481(6) . ?
C1 C2 1.409(6) . ?
C3 C7 1.379(9) . ?
C3 C4 1.415(7) . ?
C4 C8 1.374(9) . ?
C5 C9 1.347(9) . ?
C5 C6 1.416(7) . ?
C6 C10 1.393(9) . ?
C11 C13 1.529(8) . ?
C11 C15 1.530(8) . ?
C12 C14 1.523(8) . ?
C12 C25 1.530(8) . ?
C15 C16 1.369(8) . ?
C15 C24 1.432(8) . ?
C16 C17 1.416(9) . ?
C17 C18 1.356(9) . ?
C18 C19 1.414(9) . ?
C19 C20 1.414(9) . ?
C19 C24 1.421(9) . ?
C20 C21 1.345(10) . ?
C21 C22 1.400(11) . ?
C22 C23 1.367(9) . ?
C23 C24 1.429(8) . ?
C25 C26 1.368(8) . ?
C25 C34 1.441(7) . ?
C26 C27 1.420(8) . ?
C27 C28 1.369(8) . ?
C28 C29 1.420(8) . ?
C29 C34 1.418(8) . ?
C29 C30 1.428(8) . ?
C30 C31 1.355(10) . ?
C31 C32 1.405(10) . ?
C32 C33 1.371(8) . ?
C33 C34 1.433(9) . ?
C35 C40 1.388(10) . ?
C35 C36 1.394(11) . ?
C36 C37 1.362(9) . ?
C37 C38 1.373(9) . ?
C38 C39 1.379(10) . ?
C39 C40 1.372(10) . ?

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
I2 I1 I2 179.97(2) . 2_656 ?
I4 I3 I4 179.45(3) . 2_655 ?
C1 S1 C3 93.8(3) . . ?
C4 S2 C1 94.3(3) . . ?
C2 S3 C5 94.1(3) . . ?
C2 S4 C6 93.8(3) . . ?
C8 N1 C7 111.2(4) . . ?
C8 N1 C11 122.0(5) . . ?
C7 N1 C11 125.1(5) . . ?
C9 N2 C10 111.1(4) . . ?
C9 N2 C12 122.8(5) . . ?
C10 N2 C12 125.7(5) . . ?
C2 C1 S2 120.7(5) . . ?
C2 C1 S1 121.1(5) . . ?
S2 C1 S1 118.1(3) . . ?
C1 C2 S4 120.9(5) . . ?
C1 C2 S3 120.4(5) . . ?
S4 C2 S3 118.7(3) . . ?
C7 C3 C4 108.2(6) . . ?
C7 C3 S1 135.1(5) . . ?
C4 C3 S1 116.6(6) . . ?
C8 C4 C3 106.8(7) . . ?
C8 C4 S2 136.3(5) . . ?
C3 C4 S2 116.8(6) . . ?
C9 C5 C6 108.6(6) . . ?
C9 C5 S3 136.2(5) . . ?
C6 C5 S3 115.2(5) . . ?
C10 C6 C5 106.8(6) . . ?
C10 C6 S4 135.1(5) . . ?
C5 C6 S4 118.0(5) . . ?
N1 C7 C3 105.9(5) . . ?
N1 C8 C4 107.8(5) . . ?
C5 C9 N2 107.4(5) . . ?
N2 C10 C6 106.0(5) . . ?
N1 C11 C13 111.8(5) . . ?
N1 C11 C15 111.3(4) . . ?
C13 C11 C15 111.2(5) . . ?
N2 C12 C14 110.6(5) . . ?
N2 C12 C25 111.6(4) . . ?
C14 C12 C25 110.8(5) . . ?
C16 C15 C24 119.9(6) . . ?
C16 C15 C11 120.6(5) . . ?
C24 C15 C11 119.4(5) . . ?
C15 C16 C17 121.3(6) . . ?
C18 C17 C16 120.0(6) . . ?
C17 C18 C19 120.4(6) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 C24 120.4(6) . . ?
C20 C19 C24 118.5(6) . . ?
C21 C20 C19 122.0(7) . . ?
C20 C21 C22 120.4(7) . . ?
C23 C22 C21 119.9(6) . . ?
C22 C23 C24 121.3(6) . . ?
C19 C24 C23 117.8(6) . . ?
C19 C24 C15 117.9(5) . . ?
C23 C24 C15 124.3(6) . . ?
C26 C25 C34 119.8(5) . . ?
C26 C25 C12 120.7(5) . . ?
C34 C25 C12 119.5(5) . . ?
C25 C26 C27 121.3(5) . . ?
C28 C27 C26 120.2(5) . . ?
C27 C28 C29 120.1(6) . . ?
C34 C29 C28 120.2(5) . . ?
C34 C29 C30 119.2(6) . . ?
C28 C29 C30 120.6(6) . . ?
C31 C30 C29 120.8(6) . . ?
C30 C31 C32 120.7(6) . . ?
C33 C32 C31 120.5(7) . . ?
C32 C33 C34 120.6(6) . . ?
C29 C34 C33 118.2(5) . . ?
C29 C34 C25 118.4(5) . . ?
C33 C34 C25 123.4(5) . . ?
C40 C35 C36 120.5(7) . . ?
C40 C35 Cl1 120.8(6) . . ?
C36 C35 Cl1 118.7(6) . . ?
C37 C36 C35 119.2(7) . . ?
C36 C37 C38 120.0(7) . . ?
C37 C38 C39 121.6(7) . . ?
C40 C39 C38 118.8(7) . . ?
C39 C40 C35 119.8(7) . . ?

_refine_diff_density_max         1.871
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.102

_vrf_PLAT915_OU1JWC              
; 
PROBLEM:    Low Friedel Pair Coverage ......................         36 %     
RESPONSE: Despite the low Friedel pair coverage of 36%, the Flack parameter
 refines to -0.02(2), an unambiguously clear indication of the correct chirality,
 so this is not a problem.Furthermore, chirality is known from the substrate
used.
;

_vrf_PLAT094_OU1JWC              
; 
PROBLEM:  Ratio of Maximum / Minimum Residual Density ....       2.17      
RESPONSE: There are two small residual peaks near terminal iodines
1.87 and 1.17 e Ang-3 at distance from I of 0.8 Ang.
;

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method electrocrystallisation
####################################################################### 
# 
# 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_newIIun
_database_code_depnum_ccdc_archive 'CCDC 1413634'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalenetriiodide dichloromethane solvate  12.I3.DCM'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 Cl2 I3 N2 S4'
_chemical_formula_weight         1056.43

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   25.601(2)
_cell_length_b                   8.9169(5)
_cell_length_c                   19.5945(12)
_cell_angle_alpha                90
_cell_angle_beta                 123.382(6)
_cell_angle_gamma                90
_cell_volume                     3735.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5513
_cell_measurement_theta_min      3.1032
_cell_measurement_theta_max      28.9443

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             2036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            6390
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             6390
_reflns_number_gt                5896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_max     0.823
_reflns_Friedel_fraction_full    0.820

_reflns_special_details          
;
 _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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          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)+(0.0531P)²+57.9453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.13(3)
_chemical_absolute_configuration AD
#absolute configuration known from precursor donor
_refine_ls_number_reflns         6390
_refine_ls_number_parameters     427
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.038
_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
I1 I 0.0000 0.6779(2) 0.0000 0.0197(2) Uani 1 2 d S T P . .
I2 I -0.00302(5) 0.67823(18) -0.15219(5) 0.0285(2) Uani 1 1 d . . . . .
I3 I 0.0000 0.6903(3) 0.5000 0.0302(3) Uani 1 2 d S T P . .
I4 I -0.02017(14) 0.6946(5) 0.6340(3) 0.0308(6) Uani 0.743(12) 1 d . U P A 1
S1 S 0.9180(3) 0.3511(5) 1.0178(3) 0.0226(11) Uani 1 1 d . U . . .
S2 S 0.9199(3) 0.0186(5) 1.0242(3) 0.0213(11) Uani 1 1 d . U . . .
S3 S 0.9282(3) 0.3409(5) 0.8632(3) 0.0205(10) Uani 1 1 d . U . . .
S4 S 0.9270(3) 0.0088(4) 0.8675(3) 0.0196(10) Uani 1 1 d . U . . .
N1 N 0.9161(5) 0.1605(16) 0.6709(6) 0.022(3) Uani 1 1 d . U . . .
N2 N 0.9071(5) 0.199(2) 1.1967(7) 0.026(3) Uani 1 1 d . U . . .
C1 C 0.9074(9) 0.3219(19) 1.1566(11) 0.019(4) Uani 1 1 d . U . . .
H1 H 0.9054 0.4237 1.1693 0.022 Uiso 1 1 calc R U . . .
C2 C 0.9115(10) 0.2675(19) 1.0921(13) 0.022(4) Uani 1 1 d . U . . .
C3 C 0.9160(10) 0.1115(19) 1.0986(13) 0.022(4) Uani 1 1 d . U . . .
C4 C 0.9117(11) 0.069(2) 1.1628(13) 0.028(4) Uani 1 1 d . U . . .
H4 H 0.9118 -0.0308 1.1803 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9196(5) 0.182(2) 0.9767(7) 0.018(2) Uani 1 1 d . U . . .
C6 C 0.9228(5) 0.177(2) 0.9070(7) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.9201(9) 0.287(2) 0.7103(11) 0.024(4) Uani 1 1 d . U . . .
H7 H 0.9204 0.3865 0.6928 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9238(9) 0.2475(18) 0.7815(10) 0.020(3) Uani 1 1 d . U . . .
C9 C 0.9219(9) 0.0906(18) 0.7844(12) 0.018(3) Uani 1 1 d . U . . .
C10 C 0.9169(10) 0.0396(19) 0.7144(13) 0.026(4) Uani 1 1 d . U . . .
H10 H 0.9144 -0.0625 0.6990 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8957(6) 0.210(2) 1.2636(8) 0.027(4) Uani 1 1 d . U . . .
H11 H 0.9166 0.3031 1.2959 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9234(7) 0.075(2) 1.3216(10) 0.032(4) Uani 1 1 d . U . . .
H12C H 0.9010 -0.0164 1.2920 0.047 Uiso 1 1 calc R U . . .
H12A H 0.9189 0.0899 1.3677 0.047 Uiso 1 1 calc R U . . .
H12B H 0.9678 0.0647 1.3421 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8253(6) 0.2232(15) 1.2274(8) 0.023(3) Uani 1 1 d . U . . .
C14 C 0.7825(7) 0.153(2) 1.1562(9) 0.038(4) Uani 1 1 d . U . . .
H14 H 0.7957 0.1050 1.1249 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7171(7) 0.151(2) 1.1281(10) 0.041(5) Uani 1 1 d . U . . .
H15 H 0.6877 0.0974 1.0799 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6989(7) 0.223(2) 1.1703(10) 0.036(4) Uani 1 1 d . U . . .
H16 H 0.6557 0.2229 1.1509 0.043 Uiso 1 1 calc R U . . .
C17 C 0.7414(7) 0.3019(18) 1.2435(10) 0.027(3) Uani 1 1 d . U . . .
C18 C 0.7213(10) 0.376(2) 1.2899(12) 0.036(4) Uani 1 1 d . U . . .
H18 H 0.6789 0.3680 1.2735 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7619(8) 0.459(2) 1.3571(10) 0.037(4) Uani 1 1 d . U . . .
H19 H 0.7475 0.5087 1.3865 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8270(10) 0.470(2) 1.3841(13) 0.032(4) Uani 1 1 d . U . . .
H20 H 0.8551 0.5318 1.4292 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8464(7) 0.3924(18) 1.3443(9) 0.027(3) Uani 1 1 d . U . . .
H21 H 0.8898 0.3944 1.3647 0.033 Uiso 1 1 calc R U . . .
C22 C 0.8062(7) 0.3063(17) 1.2729(8) 0.022(3) Uani 1 1 d . U . . .
C23 C 0.9001(7) 0.1471(17) 0.5869(7) 0.025(4) Uani 1 1 d . U . . .
H23 H 0.9193 0.0522 0.5835 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9299(8) 0.2767(19) 0.5693(10) 0.032(4) Uani 1 1 d . U . . .
H24B H 0.9098 0.3711 0.5683 0.048 Uiso 1 1 calc R U . . .
H24C H 0.9243 0.2610 0.5162 0.048 Uiso 1 1 calc R U . . .
H24A H 0.9746 0.2815 0.6121 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8305(6) 0.1362(14) 0.5253(8) 0.021(3) Uani 1 1 d . U . . .
C26 C 0.7893(6) 0.2071(17) 0.5362(8) 0.023(3) Uani 1 1 d . U . . .
H26 H 0.8047 0.2594 0.5860 0.027 Uiso 1 1 calc R U . . .
C27 C 0.7250(6) 0.2075(17) 0.4780(8) 0.023(3) Uani 1 1 d . U . . .
H27 H 0.6974 0.2604 0.4877 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7026(6) 0.1312(16) 0.4075(9) 0.024(3) Uani 1 1 d . U . . .
H28 H 0.6588 0.1313 0.3679 0.029 Uiso 1 1 calc R U . . .
C29 C 0.7416(7) 0.0518(18) 0.3903(8) 0.023(3) Uani 1 1 d . U . . .
C30 C 0.7195(9) -0.033(2) 0.3185(11) 0.032(4) Uani 1 1 d . U . . .
H30 H 0.6758 -0.0325 0.2780 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7566(8) -0.1137(19) 0.3045(11) 0.034(4) Uani 1 1 d . U . . .
H31 H 0.7400 -0.1695 0.2555 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8196(11) -0.113(2) 0.3636(12) 0.031(4) Uani 1 1 d . U . . .
H32 H 0.8463 -0.1703 0.3540 0.038 Uiso 1 1 calc R U . . .
C33 C 0.8462(7) -0.0358(16) 0.4352(9) 0.022(3) Uani 1 1 d . U . . .
H33 H 0.8901 -0.0409 0.4741 0.026 Uiso 1 1 calc R U . . .
C34 C 0.8082(7) 0.0527(17) 0.4516(8) 0.020(3) Uani 1 1 d . U . . .
Cl1 Cl 0.1495(2) 0.6652(9) 0.7891(3) 0.0481(18) Uiso 0.743(12) 1 d D U P A 1
Cl2 Cl 0.2560(5) 0.712(2) 0.9496(5) 0.131(5) Uiso 0.743(12) 1 d D U P A 1
C100 C 0.2256(6) 0.609(3) 0.8607(9) 0.057(8) Uiso 0.743(12) 1 d D U P A 1
H10A H 0.2312 0.4998 0.8472 0.069 Uiso 0.743(12) 1 d . U P A 1
H10B H 0.2522 0.6657 0.8431 0.069 Uiso 0.743(12) 1 d . U P A 1
I4A I 0.0024(8) 0.679(2) 0.6530(9) 0.051(3) Uani 0.257(12) 1 d . U P A 2
Cl3 Cl 0.2525(19) 0.748(6) 0.877(3) 0.145(17) Uiso 0.257(12) 1 d D U P A 2
Cl4 Cl 0.166(2) 0.733(9) 0.925(3) 0.23(3) Uiso 0.257(12) 1 d D U P A 2
C200 C 0.234(3) 0.816(8) 0.944(4) 0.06(2) Uiso 0.257(12) 1 d D U P A 2
H20A H 0.2688 0.7945 1.0014 0.071 Uiso 0.257(12) 1 calc R U P A 2
H20B H 0.2286 0.9265 0.9383 0.071 Uiso 0.257(12) 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
I1 I2 2.9402(7) 2 ?
I1 I2 2.9402(7) . ?
I3 I4 2.942(4) 2_556 ?
I3 I4 2.942(4) . ?
I3 I4A 2.966(13) . ?
I3 I4A 2.966(13) 2_556 ?
S1 C5 1.717(19) . ?
S1 C2 1.724(19) . ?
S2 C3 1.73(2) . ?
S2 C5 1.731(17) . ?
S3 C6 1.736(18) . ?
S3 C8 1.752(17) . ?
S4 C6 1.722(17) . ?
S4 C9 1.722(19) . ?
N1 C7 1.34(2) . ?
N1 C10 1.37(2) . ?
N1 C23 1.466(16) . ?
N2 C1 1.35(2) . ?
N2 C4 1.38(2) . ?
N2 C11 1.494(16) . ?
C1 C2 1.41(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.396(19) . ?
C3 C4 1.38(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(14) . ?
C7 C8 1.39(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(19) . ?
C9 C10 1.38(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.534(17) . ?
C11 C12 1.54(2) . ?
C11 H11 1.0000 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.36(2) . ?
C13 C22 1.44(2) . ?
C14 C15 1.44(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.32(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.42(2) . ?
C16 H16 0.9500 . ?
C17 C22 1.427(19) . ?
C17 C18 1.43(2) . ?
C18 C19 1.36(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.45(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.33(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.42(2) . ?
C21 H21 0.9500 . ?
C23 C25 1.508(19) . ?
C23 C24 1.53(2) . ?
C23 H23 1.0000 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C25 C26 1.343(19) . ?
C25 C34 1.435(19) . ?
C26 C27 1.394(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.352(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.41(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 C34 1.45(2) . ?
C30 C31 1.33(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.37(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.36(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.420(19) . ?
C33 H33 0.9500 . ?
Cl1 C100 1.734(7) . ?
Cl2 C100 1.730(7) . ?
C100 H10A 1.042(17) . ?
C100 H10B 1.04(3) . ?
Cl3 C200 1.733(7) . ?
Cl4 C200 1.731(7) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?

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
I2 I1 I2 179.87(9) 2 . ?
I4 I3 I4 178.5(2) 2_556 . ?
I4A I3 I4A 176.0(8) . 2_556 ?
C5 S1 C2 93.2(8) . . ?
C3 S2 C5 93.6(8) . . ?
C6 S3 C8 94.0(7) . . ?
C6 S4 C9 93.7(7) . . ?
C7 N1 C10 109.7(10) . . ?
C7 N1 C23 126.9(14) . . ?
C10 N1 C23 122.3(14) . . ?
C1 N2 C4 112.0(10) . . ?
C1 N2 C11 121.6(16) . . ?
C4 N2 C11 126.0(17) . . ?
N2 C1 C2 105.7(14) . . ?
N2 C1 H1 127.2 . . ?
C2 C1 H1 127.2 . . ?
C3 C2 C1 108(2) . . ?
C3 C2 S1 117.8(19) . . ?
C1 C2 S1 134.2(14) . . ?
C4 C3 C2 108(2) . . ?
C4 C3 S2 135.2(14) . . ?
C2 C3 S2 116.2(19) . . ?
N2 C4 C3 106.1(15) . . ?
N2 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
C6 C5 S1 120.7(14) . . ?
C6 C5 S2 120.5(15) . . ?
S1 C5 S2 118.8(7) . . ?
C5 C6 S4 120.9(15) . . ?
C5 C6 S3 120.9(14) . . ?
S4 C6 S3 118.0(7) . . ?
N1 C7 C8 107.6(15) . . ?
N1 C7 H7 126.2 . . ?
C8 C7 H7 126.2 . . ?
C7 C8 C9 108.1(18) . . ?
C7 C8 S3 136.8(13) . . ?
C9 C8 S3 115.0(17) . . ?
C10 C9 C8 105.9(19) . . ?
C10 C9 S4 135.7(13) . . ?
C8 C9 S4 118.4(17) . . ?
N1 C10 C9 108.6(15) . . ?
N1 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
N2 C11 C13 110.2(11) . . ?
N2 C11 C12 111.3(14) . . ?
C13 C11 C12 110.3(12) . . ?
N2 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C13 C22 121.0(12) . . ?
C14 C13 C11 121.2(13) . . ?
C22 C13 C11 117.8(12) . . ?
C13 C14 C15 120.6(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.2(15) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.4(14) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C22 119.7(14) . . ?
C16 C17 C18 121.8(15) . . ?
C22 C17 C18 118.5(16) . . ?
C19 C18 C17 121.0(18) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.4(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.5(19) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 123.9(16) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C17 117.6(14) . . ?
C21 C22 C13 125.4(13) . . ?
C17 C22 C13 117.0(13) . . ?
N1 C23 C25 112.4(12) . . ?
N1 C23 C24 109.0(12) . . ?
C25 C23 C24 112.7(12) . . ?
N1 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C26 C25 C34 119.5(13) . . ?
C26 C25 C23 121.8(12) . . ?
C34 C25 C23 118.6(12) . . ?
C25 C26 C27 123.2(12) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C28 C27 C26 118.7(12) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 122.7(12) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 124.0(14) . . ?
C28 C29 C34 117.7(13) . . ?
C30 C29 C34 118.2(14) . . ?
C31 C30 C29 123.5(17) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C30 C31 C32 117.7(16) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C33 C32 C31 124.0(18) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C32 C33 C34 119.8(16) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C25 125.0(13) . . ?
C33 C34 C29 116.8(12) . . ?
C25 C34 C29 118.1(13) . . ?
Cl2 C100 Cl1 110.2(5) . . ?
Cl2 C100 H10A 134.8(15) . . ?
Cl1 C100 H10A 108.3(10) . . ?
Cl2 C100 H10B 93.6(14) . . ?
Cl1 C100 H10B 104.0(16) . . ?
H10A C100 H10B 99.4(15) . . ?
Cl4 C200 Cl3 109.9(6) . . ?
Cl4 C200 H20A 109.7 . . ?
Cl3 C200 H20A 109.7 . . ?
Cl4 C200 H20B 109.7 . . ?
Cl3 C200 H20B 109.7 . . ?
H20A C200 H20B 108.2 . . ?

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
C4 N2 C1 C2 1.0(17) . . . . ?
C11 N2 C1 C2 -172.8(14) . . . . ?
N2 C1 C2 C3 -2(3) . . . . ?
N2 C1 C2 S1 -176.3(17) . . . . ?
C5 S1 C2 C3 6(2) . . . . ?
C5 S1 C2 C1 180(2) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
S1 C2 C3 C4 178.0(12) . . . . ?
C1 C2 C3 S2 178.7(11) . . . . ?
S1 C2 C3 S2 -6(3) . . . . ?
C5 S2 C3 C4 177(2) . . . . ?
C5 S2 C3 C2 3(2) . . . . ?
C1 N2 C4 C3 0.8(18) . . . . ?
C11 N2 C4 C3 174.2(15) . . . . ?
C2 C3 C4 N2 -2(3) . . . . ?
S2 C3 C4 N2 -176.9(17) . . . . ?
C2 S1 C5 C6 178.1(12) . . . . ?
C2 S1 C5 S2 -4.2(10) . . . . ?
C3 S2 C5 C6 179.3(12) . . . . ?
C3 S2 C5 S1 1.6(10) . . . . ?
S1 C5 C6 S4 177.8(6) . . . . ?
S2 C5 C6 S4 0.2(15) . . . . ?
S1 C5 C6 S3 2.3(15) . . . . ?
S2 C5 C6 S3 -175.3(6) . . . . ?
C9 S4 C6 C5 174.6(12) . . . . ?
C9 S4 C6 S3 -9.8(9) . . . . ?
C8 S3 C6 C5 -175.6(11) . . . . ?
C8 S3 C6 S4 8.8(9) . . . . ?
C10 N1 C7 C8 0.2(17) . . . . ?
C23 N1 C7 C8 168.1(14) . . . . ?
N1 C7 C8 C9 0(3) . . . . ?
N1 C7 C8 S3 -178.2(16) . . . . ?
C6 S3 C8 C7 174(2) . . . . ?
C6 S3 C8 C9 -4(2) . . . . ?
C7 C8 C9 C10 0(3) . . . . ?
S3 C8 C9 C10 178.5(12) . . . . ?
C7 C8 C9 S4 178.9(11) . . . . ?
S3 C8 C9 S4 -2(3) . . . . ?
C6 S4 C9 C10 -174(2) . . . . ?
C6 S4 C9 C8 7(2) . . . . ?
C7 N1 C10 C9 -0.2(18) . . . . ?
C23 N1 C10 C9 -168.9(15) . . . . ?
C8 C9 C10 N1 0(3) . . . . ?
S4 C9 C10 N1 -178.6(16) . . . . ?
C1 N2 C11 C13 80.7(18) . . . . ?
C4 N2 C11 C13 -92(2) . . . . ?
C1 N2 C11 C12 -156.6(15) . . . . ?
C4 N2 C11 C12 31(2) . . . . ?
N2 C11 C13 C14 33(2) . . . . ?
C12 C11 C13 C14 -89.9(18) . . . . ?
N2 C11 C13 C22 -149.4(15) . . . . ?
C12 C11 C13 C22 87.3(17) . . . . ?
C22 C13 C14 C15 -5(3) . . . . ?
C11 C13 C14 C15 172.3(17) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C22 1(3) . . . . ?
C15 C16 C17 C18 -178.0(18) . . . . ?
C16 C17 C18 C19 -176.0(17) . . . . ?
C22 C17 C18 C19 5(2) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 -3(3) . . . . ?
C19 C20 C21 C22 5(3) . . . . ?
C20 C21 C22 C17 -1(2) . . . . ?
C20 C21 C22 C13 178.8(16) . . . . ?
C16 C17 C22 C21 177.1(14) . . . . ?
C18 C17 C22 C21 -4(2) . . . . ?
C16 C17 C22 C13 -3(2) . . . . ?
C18 C17 C22 C13 176.5(14) . . . . ?
C14 C13 C22 C21 -175.2(16) . . . . ?
C11 C13 C22 C21 8(2) . . . . ?
C14 C13 C22 C17 5(2) . . . . ?
C11 C13 C22 C17 -172.5(13) . . . . ?
C7 N1 C23 C25 -87.6(18) . . . . ?
C10 N1 C23 C25 79.0(19) . . . . ?
C7 N1 C23 C24 38(2) . . . . ?
C10 N1 C23 C24 -155.3(16) . . . . ?
N1 C23 C25 C26 32.9(19) . . . . ?
C24 C23 C25 C26 -90.8(16) . . . . ?
N1 C23 C25 C34 -149.6(13) . . . . ?
C24 C23 C25 C34 86.7(16) . . . . ?
C34 C25 C26 C27 -2(2) . . . . ?
C23 C25 C26 C27 175.6(13) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 177.8(15) . . . . ?
C27 C28 C29 C34 0(2) . . . . ?
C28 C29 C30 C31 -176.7(16) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 0(3) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C25 178.5(15) . . . . ?
C32 C33 C34 C29 2(2) . . . . ?
C26 C25 C34 C33 -175.2(14) . . . . ?
C23 C25 C34 C33 7(2) . . . . ?
C26 C25 C34 C29 2(2) . . . . ?
C23 C25 C34 C29 -175.7(12) . . . . ?
C28 C29 C34 C33 176.2(13) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C28 C29 C34 C25 -1(2) . . . . ?
C30 C29 C34 C25 -178.7(13) . . . . ?

_refine_diff_density_max         1.100
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.174

_vrf_PLAT202_newIIun             
; 
PROBLEM:  Isotropic non-H Atoms in Anion/Solvent .........          3  
 
RESPONSE: The disordered dichloromethane molecule was refined over two 
orientations and the atoms were treated isotropically.
;

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method electrocrystallisation
####################################################################### 
# 
# 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_castle
_database_code_depnum_ccdc_archive 'CCDC 1413635'
_audit_update_record             
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Bis(S-N-(1-phenylethyl)-2,5-dihydropyrrolo)tetrathiafulvalene triiodide 13.I3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H22 I3 N2 S4'
_chemical_formula_weight         871.39

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'
S S 0.1246 0.1234 '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'

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

_cell_length_a                   9.484(10)
_cell_length_b                   19.551(14)
_cell_length_c                   30.639(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5681(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'cut needles'
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.615
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
;
Bruker-Nonius APEX II CCD camera on κ-goniostat
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_reflns_number            23205
_diffrn_reflns_av_unetI/netI     0.2841
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_full        23.000
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.923
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             10456
_reflns_number_gt                4940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_max     0.665
_reflns_Friedel_fraction_full    0.753

_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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    SHELXs
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0001P)²+595.3403P] 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 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(6)
_chemical_absolute_configuration ad
# absolute configuration known from substrate
_refine_ls_number_reflns         10456
_refine_ls_number_parameters     356
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2909
_refine_ls_R_factor_gt           0.1588
_refine_ls_wR_factor_ref         0.3222
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.336
_refine_ls_shift/su_mean         0.014

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
I1 I 0.4457(3) 0.82274(19) 0.92200(11) 0.0338(8) Uani 1 1 d . . . . .
I2 I 0.5016(4) 0.1860(2) 0.80861(12) 0.0441(10) Uani 1 1 d . . . . .
I3 I 0.4401(3) 0.67577(19) 0.90519(11) 0.0341(8) Uani 1 1 d . . . . .
I4 I 0.4878(4) 0.16581(19) 0.90589(13) 0.0459(10) Uani 1 1 d . . . . .
I5 I 0.5254(4) 0.2070(2) 0.71721(13) 0.0534(12) Uani 1 1 d . . . . .
I6 I 0.4526(4) 0.9669(2) 0.93796(16) 0.0567(13) Uani 1 1 d . . . . .
S1A S -0.18891(6) 0.76120(4) 0.83053(6) 0.039(4) Uani 1 1 d D . . . .
S2A S 0.11534(5) 0.76082(4) 0.83656(9) 0.035(4) Uani 1 1 d D . . . .
N1A N -0.027(5) 0.595(2) 0.7802(15) 0.051(13) Uiso 1 1 d . . . . .
C1A C -0.03885(4) 0.80802(2) 0.84473(2) 0.027(11) Uiso 1 1 d D . . . .
C2A C -0.100(7) 0.691(4) 0.810(2) 0.07(2) Uiso 1 1 d . . . . .
C3A C 0.038(5) 0.698(2) 0.8126(15) 0.025(11) Uiso 1 1 d . . . . .
C4A C -0.160(5) 0.638(3) 0.7848(18) 0.033(13) Uiso 1 1 d . . . . .
H4A H -0.2530 0.6314 0.7740 0.039 Uiso 1 1 calc R U . . .
C5A C 0.098(5) 0.638(3) 0.7913(15) 0.021(11) Uiso 1 1 d . . . . .
H5A H 0.1950 0.6289 0.7856 0.026 Uiso 1 1 calc R U . . .
C6A C -0.015(7) 0.564(3) 0.735(2) 0.055(17) Uiso 1 1 d . . . . .
H6A H -0.0217 0.6001 0.7120 0.066 Uiso 1 1 calc R U . . .
C8A C -0.136(6) 0.514(4) 0.733(2) 0.053(18) Uiso 1 1 d . . . . .
C9A C -0.153(6) 0.451(3) 0.748(2) 0.051(18) Uiso 1 1 d . . . . .
H9A H -0.0820 0.4335 0.7670 0.061 Uiso 1 1 calc R U . . .
C10A C -0.265(6) 0.408(4) 0.739(2) 0.055(18) Uiso 1 1 d . . . . .
H10A H -0.2696 0.3644 0.7521 0.067 Uiso 1 1 calc R U . . .
C11A C -0.373(6) 0.429(3) 0.710(2) 0.053(17) Uiso 1 1 d . . . . .
H11A H -0.4480 0.3991 0.7019 0.063 Uiso 1 1 calc R U . . .
C12A C -0.362(8) 0.497(4) 0.692(3) 0.08(2) Uiso 1 1 d . . . . .
H12A H -0.4340 0.5148 0.6739 0.090 Uiso 1 1 calc R U . . .
C13A C -0.249(5) 0.535(3) 0.7022(17) 0.030(13) Uiso 1 1 d . . . . .
H13A H -0.2409 0.5791 0.6887 0.036 Uiso 1 1 calc R U . . .
C7A C 0.123(7) 0.521(4) 0.731(2) 0.07(2) Uiso 1 1 d . . . . .
H7A1 H 0.1160 0.4901 0.7060 0.102 Uiso 1 1 calc R U . . .
H7A2 H 0.1362 0.4935 0.7579 0.102 Uiso 1 1 calc R U . . .
H7A3 H 0.2045 0.5512 0.7275 0.102 Uiso 1 1 calc R U . . .
S1B S 0.11351(5) 0.91335(4) 0.87509(8) 0.032(4) Uani 1 1 d D . . . .
S2B S -0.19982(5) 0.91380(4) 0.87289(11) 0.027(3) Uani 1 1 d D . . . .
N1B N -0.041(5) 1.093(2) 0.9053(14) 0.042(11) Uiso 1 1 d . . . . .
C1B C -0.04282(4) 0.86848(2) 0.86558(3) 0.014(9) Uiso 1 1 d D . . . .
C2B C 0.030(4) 0.992(2) 0.8867(13) 0.011(9) Uiso 1 1 d . . . . .
C3B C -0.114(4) 0.988(2) 0.8872(14) 0.014(10) Uiso 1 1 d . . . . .
C4B C 0.082(4) 1.057(2) 0.9017(15) 0.018(11) Uiso 1 1 d . . . . .
H4B H 0.1762 1.0708 0.9076 0.022 Uiso 1 1 calc R U . . .
C5B C -0.161(4) 1.059(2) 0.8952(13) 0.008(9) Uiso 1 1 d . . . . .
H5B H -0.2548 1.0763 0.8937 0.010 Uiso 1 1 calc R U . . .
C6B C -0.042(5) 1.164(3) 0.9132(15) 0.036(13) Uiso 1 1 d . . . . .
H6B H -0.1392 1.1756 0.9235 0.043 Uiso 1 1 calc R U . . .
C8B C -0.019(5) 1.202(2) 0.8701(14) 0.024(11) Uiso 1 1 d . . . . .
C9B C 0.116(7) 1.226(4) 0.857(2) 0.07(2) Uiso 1 1 d . . . . .
H9B H 0.1957 1.2158 0.8749 0.082 Uiso 1 1 calc R U . . .
C10B C 0.133(8) 1.266(4) 0.819(3) 0.08(2) Uiso 1 1 d . . . . .
H10B H 0.2215 1.2859 0.8124 0.095 Uiso 1 1 calc R U . . .
C11B C 0.020(6) 1.274(3) 0.7922(18) 0.045(15) Uiso 1 1 d . . . . .
H11B H 0.0336 1.2984 0.7657 0.054 Uiso 1 1 calc R U . . .
C12B C -0.119(4) 1.247(2) 0.8017(16) 0.020 Uiso 1 1 d . U . . .
H12B H -0.1961 1.2494 0.7819 0.024 Uiso 1 1 calc R U . . .
C13B C -0.129(6) 1.219(3) 0.8420(19) 0.040(15) Uiso 1 1 d . . . . .
H13B H -0.2214 1.2090 0.8521 0.048 Uiso 1 1 calc R U . . .
C7B C 0.060(6) 1.189(3) 0.9480(19) 0.062(18) Uiso 1 1 d . . . . .
H7B1 H 0.1545 1.1705 0.9424 0.093 Uiso 1 1 calc R U . . .
H7B2 H 0.0280 1.1747 0.9768 0.093 Uiso 1 1 calc R U . . .
H7B3 H 0.0648 1.2394 0.9470 0.093 Uiso 1 1 calc R U . . .
S1C S 0.29193(6) 0.77352(4) 1.05702(9) 0.034(4) Uani 1 1 d D . . . .
S2C S 0.59586(5) 0.76975(4) 1.05566(10) 0.035(4) Uani 1 1 d D . . . .
N1C N 0.439(5) 0.944(2) 1.1045(15) 0.048(13) Uiso 1 1 d . . . . .
C1C C 0.44094(4) 0.72289(2) 1.04804(3) 0.033(12) Uiso 1 1 d D . . . .
C2C C 0.371(5) 0.851(2) 1.0772(16) 0.024(12) Uiso 1 1 d . . . . .
C3C C 0.512(5) 0.842(2) 1.0761(14) 0.021(10) Uiso 1 1 d . . . . .
C4C C 0.311(5) 0.906(3) 1.0944(17) 0.027(12) Uiso 1 1 d . . . . .
H4C H 0.2145 0.9179 1.0988 0.032 Uiso 1 1 calc R U . . .
C5C C 0.562(5) 0.907(3) 1.0923(16) 0.030(12) Uiso 1 1 d . . . . .
H5C H 0.6575 0.9216 1.0944 0.036 Uiso 1 1 calc R U . . .
C6C C 0.437(6) 1.008(3) 1.1271(18) 0.045(15) Uiso 1 1 d . . . . .
H6C H 0.3691 1.0037 1.1519 0.054 Uiso 1 1 calc R U . . .
C8C C 0.378(5) 1.061(3) 1.0955(17) 0.027(12) Uiso 1 1 d . . . . .
C9C C 0.415(6) 1.065(3) 1.052(2) 0.052(17) Uiso 1 1 d . . . . .
H9C H 0.4698 1.0284 1.0411 0.062 Uiso 1 1 calc R U . . .
C10C C 0.386(7) 1.112(4) 1.025(2) 0.061(19) Uiso 1 1 d . . . . .
H10C H 0.4180 1.1075 0.9957 0.073 Uiso 1 1 calc R U . . .
C11C C 0.317(6) 1.164(4) 1.035(2) 0.050(17) Uiso 1 1 d . . . . .
H11C H 0.2987 1.1983 1.0139 0.060 Uiso 1 1 calc R U . . .
C12C C 0.267(6) 1.172(4) 1.077(2) 0.061(18) Uiso 1 1 d . . . . .
H12C H 0.2141 1.2116 1.0853 0.073 Uiso 1 1 calc R U . . .
C13C C 0.298(8) 1.119(4) 1.110(3) 0.09(3) Uiso 1 1 d . . . . .
H13C H 0.2665 1.1228 1.1394 0.106 Uiso 1 1 calc R U . . .
C7C C 0.574(6) 1.030(3) 1.1454(19) 0.055(17) Uiso 1 1 d . . . . .
H7C1 H 0.5626 1.0746 1.1600 0.082 Uiso 1 1 calc R U . . .
H7C2 H 0.6433 1.0349 1.1218 0.082 Uiso 1 1 calc R U . . .
H7C3 H 0.6076 0.9964 1.1665 0.082 Uiso 1 1 calc R U . . .
S1D S 0.59318(5) 0.61392(4) 1.01944(9) 0.036(4) Uani 1 1 d D . . . .
S2D S 0.27976(5) 0.61813(4) 1.02257(13) 0.033(4) Uani 1 1 d D . . . .
N1D N 0.427(5) 0.449(2) 0.9748(15) 0.046(13) Uiso 1 1 d . . . . .
C1D C 0.43983(4) 0.66141(2) 1.02841(3) 0.023(11) Uiso 1 1 d D . . . .
C2D C 0.507(5) 0.548(2) 1.0026(14) 0.021(10) Uiso 1 1 d . . . . .
C3D C 0.363(6) 0.549(3) 1.0045(19) 0.037(14) Uiso 1 1 d . . . . .
C4D C 0.557(5) 0.487(2) 0.9854(15) 0.025(11) Uiso 1 1 d . . . . .
H4D H 0.6522 0.4724 0.9815 0.030 Uiso 1 1 calc R U . . .
C5D C 0.313(5) 0.488(3) 0.9856(17) 0.032(13) Uiso 1 1 d . . . . .
H5D H 0.2169 0.4768 0.9810 0.038 Uiso 1 1 calc R U . . .
C6D C 0.424(5) 0.394(2) 0.9440(14) 0.022(11) Uiso 1 1 d . . . . .
H6D H 0.5099 0.3658 0.9495 0.026 Uiso 1 1 calc R U . . .
C8D C 0.430(4) 0.416(2) 0.8969(13) 0.015(10) Uiso 1 1 d . . . . .
C9D C 0.433(5) 0.373(3) 0.8627(15) 0.024(11) Uiso 1 1 d . . . . .
H9D H 0.4164 0.3258 0.8694 0.029 Uiso 1 1 calc R U . . .
C10D C 0.455(6) 0.387(3) 0.8210(17) 0.041(14) Uiso 1 1 d . . . . .
H10D H 0.4733 0.3532 0.7996 0.050 Uiso 1 1 calc R U . . .
C11D C 0.450(6) 0.456(3) 0.8112(19) 0.045(15) Uiso 1 1 d . . . . .
H11D H 0.4418 0.4707 0.7817 0.054 Uiso 1 1 calc R U . . .
C12D C 0.456(5) 0.504(3) 0.8449(17) 0.037(13) Uiso 1 1 d . . . . .
H12D H 0.4686 0.5513 0.8399 0.045 Uiso 1 1 calc R U . . .
C13D C 0.444(5) 0.478(3) 0.8836(17) 0.035(13) Uiso 1 1 d . . . . .
H13D H 0.4468 0.5107 0.9064 0.043 Uiso 1 1 calc R U . . .
C7D C 0.298(5) 0.350(3) 0.9528(16) 0.027(12) Uiso 1 1 d . . . . .
H7D1 H 0.2914 0.3407 0.9842 0.041 Uiso 1 1 calc R U . . .
H7D2 H 0.3087 0.3064 0.9370 0.041 Uiso 1 1 calc R U . . .
H7D3 H 0.2126 0.3731 0.9429 0.041 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
I1 I6 2.861(6) . ?
I1 I3 2.920(5) . ?
I2 I5 2.839(6) . ?
I2 I4 3.010(6) . ?
S1A C2A 1.72(7) . ?
S1A C1A 1.7472(12) . ?
S2A C3A 1.61(5) . ?
S2A C1A 1.7472(13) . ?
N1A C6A 1.50(7) . ?
N1A C5A 1.51(6) . ?
N1A C4A 1.52(7) . ?
C1A C1B 1.3442(8) . ?
C2A C3A 1.32(7) . ?
C2A C4A 1.42(9) . ?
C3A C5A 1.45(6) . ?
C6A C8A 1.52(8) . ?
C6A C7A 1.57(8) . ?
C8A C9A 1.32(8) . ?
C8A C13A 1.50(8) . ?
C9A C10A 1.38(8) . ?
C10A C11A 1.42(8) . ?
C11A C12A 1.44(9) . ?
C12A C13A 1.34(8) . ?
S1B C1B 1.7472(13) . ?
S1B C2B 1.77(4) . ?
S2B C3B 1.73(5) . ?
S2B C1B 1.7472(13) . ?
N1B C5B 1.36(6) . ?
N1B C4B 1.37(6) . ?
N1B C6B 1.40(6) . ?
C2B C3B 1.37(5) . ?
C2B C4B 1.43(6) . ?
C3B C5B 1.47(6) . ?
C6B C8B 1.53(6) . ?
C6B C7B 1.53(7) . ?
C8B C13B 1.39(6) . ?
C8B C9B 1.43(8) . ?
C9B C10B 1.41(9) . ?
C10B C11B 1.36(8) . ?
C11B C12B 1.45(7) . ?
C12B C13B 1.36(7) . ?
S1C C1C 1.7472(12) . ?
S1C C2C 1.80(5) . ?
S2C C3C 1.74(4) . ?
S2C C1C 1.7472(13) . ?
N1C C5C 1.43(6) . ?
N1C C6C 1.43(7) . ?
N1C C4C 1.46(7) . ?
C1C C1D 1.3442(8) . ?
C2C C4C 1.33(7) . ?
C2C C3C 1.35(6) . ?
C3C C5C 1.44(6) . ?
C6C C7C 1.48(7) . ?
C6C C8C 1.52(7) . ?
C8C C9C 1.38(7) . ?
C8C C13C 1.44(9) . ?
C9C C10C 1.27(8) . ?
C10C C11C 1.25(8) . ?
C11C C12C 1.39(8) . ?
C12C C13C 1.47(10) . ?
S1D C2D 1.61(5) . ?
S1D C1D 1.7472(13) . ?
S2D C3D 1.67(6) . ?
S2D C1D 1.7472(14) . ?
N1D C5D 1.37(7) . ?
N1D C6D 1.43(6) . ?
N1D C4D 1.47(6) . ?
C2D C3D 1.36(6) . ?
C2D C4D 1.39(6) . ?
C3D C5D 1.40(8) . ?
C6D C7D 1.50(6) . ?
C6D C8D 1.51(6) . ?
C8D C13D 1.27(6) . ?
C8D C9D 1.35(6) . ?
C9D C10D 1.33(6) . ?
C10D C11D 1.38(7) . ?
C11D C12D 1.39(7) . ?
C12D C13D 1.30(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
I6 I1 I3 179.6(2) . . ?
I5 I2 I4 177.79(18) . . ?
C2A S1A C1A 96(2) . . ?
C3A S2A C1A 95.2(16) . . ?
C6A N1A C5A 111(4) . . ?
C6A N1A C4A 112(4) . . ?
C5A N1A C4A 109(4) . . ?
C1B C1A S1A 123.80(6) . . ?
C1B C1A S2A 123.78(7) . . ?
S1A C1A S2A 111.68(8) . . ?
C3A C2A C4A 120(7) . . ?
C3A C2A S1A 113(6) . . ?
C4A C2A S1A 126(5) . . ?
C2A C3A C5A 107(5) . . ?
C2A C3A S2A 123(5) . . ?
C5A C3A S2A 130(4) . . ?
C2A C4A N1A 97(5) . . ?
C3A C5A N1A 104(4) . . ?
N1A C6A C8A 104(5) . . ?
N1A C6A C7A 111(5) . . ?
C8A C6A C7A 106(5) . . ?
C9A C8A C13A 113(6) . . ?
C9A C8A C6A 133(6) . . ?
C13A C8A C6A 113(6) . . ?
C8A C9A C10A 126(7) . . ?
C9A C10A C11A 121(6) . . ?
C10A C11A C12A 116(6) . . ?
C13A C12A C11A 119(7) . . ?
C12A C13A C8A 124(6) . . ?
C1B S1B C2B 95.2(13) . . ?
C3B S2B C1B 93.5(14) . . ?
C5B N1B C4B 116(4) . . ?
C5B N1B C6B 122(4) . . ?
C4B N1B C6B 122(4) . . ?
C1A C1B S1B 119.80(6) . . ?
C1A C1B S2B 122.06(7) . . ?
S1B C1B S2B 116.57(8) . . ?
C3B C2B C4B 113(4) . . ?
C3B C2B S1B 114(3) . . ?
C4B C2B S1B 133(3) . . ?
C2B C3B C5B 105(4) . . ?
C2B C3B S2B 121(4) . . ?
C5B C3B S2B 134(3) . . ?
N1B C4B C2B 101(4) . . ?
N1B C5B C3B 104(4) . . ?
N1B C6B C8B 109(4) . . ?
N1B C6B C7B 116(5) . . ?
C8B C6B C7B 111(4) . . ?
C13B C8B C9B 115(5) . . ?
C13B C8B C6B 123(4) . . ?
C9B C8B C6B 122(5) . . ?
C10B C9B C8B 121(7) . . ?
C11B C10B C9B 119(7) . . ?
C10B C11B C12B 123(6) . . ?
C13B C12B C11B 113(5) . . ?
C12B C13B C8B 128(5) . . ?
C1C S1C C2C 101.3(15) . . ?
C3C S2C C1C 95.1(14) . . ?
C5C N1C C6C 126(5) . . ?
C5C N1C C4C 112(4) . . ?
C6C N1C C4C 122(5) . . ?
C1D C1C S2C 122.36(7) . . ?
C1D C1C S1C 124.81(7) . . ?
S2C C1C S1C 111.23(8) . . ?
C4C C2C C3C 122(5) . . ?
C4C C2C S1C 130(4) . . ?
C3C C2C S1C 107(4) . . ?
C2C C3C C5C 102(4) . . ?
C2C C3C S2C 125(4) . . ?
C5C C3C S2C 133(4) . . ?
C2C C4C N1C 98(4) . . ?
N1C C5C C3C 105(4) . . ?
N1C C6C C7C 115(5) . . ?
N1C C6C C8C 107(4) . . ?
C7C C6C C8C 111(5) . . ?
C9C C8C C13C 113(6) . . ?
C9C C8C C6C 124(5) . . ?
C13C C8C C6C 122(6) . . ?
C10C C9C C8C 129(7) . . ?
C11C C10C C9C 123(7) . . ?
C10C C11C C12C 120(7) . . ?
C11C C12C C13C 119(7) . . ?
C8C C13C C12C 117(7) . . ?
C2D S1D C1D 93.0(16) . . ?
C3D S2D C1D 90.9(19) . . ?
C5D N1D C6D 124(5) . . ?
C5D N1D C4D 110(4) . . ?
C6D N1D C4D 122(4) . . ?
C1C C1D S1D 122.62(6) . . ?
C1C C1D S2D 119.06(8) . . ?
S1D C1D S2D 116.73(8) . . ?
C3D C2D C4D 112(5) . . ?
C3D C2D S1D 119(4) . . ?
C4D C2D S1D 129(4) . . ?
C2D C3D C5D 108(5) . . ?
C2D C3D S2D 120(5) . . ?
C5D C3D S2D 131(4) . . ?
C2D C4D N1D 103(4) . . ?
N1D C5D C3D 108(5) . . ?
N1D C6D C7D 109(4) . . ?
N1D C6D C8D 115(4) . . ?
C7D C6D C8D 112(4) . . ?
C13D C8D C9D 110(4) . . ?
C13D C8D C6D 125(4) . . ?
C9D C8D C6D 124(4) . . ?
C10D C9D C8D 128(5) . . ?
C9D C10D C11D 115(5) . . ?
C10D C11D C12D 119(5) . . ?
C13D C12D C11D 114(5) . . ?
C8D C13D C12D 132(5) . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.354

_vrf_SHFSU01_castle              
; 
PROBLEM:  The absolute value of parameter shift to su ratio > 0.20    
RESPONSE: This was the best dataset obtained, from many crystals tried.
The diffraction data were weak, and the triiodide ions are disordered.
The structure was refined with just anisotropic displacement parameters
for I and S, otherwise isotropic. The refinement settles at a 
shift/su 0.33 which does not decrease, and the Rvalue is 0.159.
This is a poor data set, but the structural result is very
unusual, and this is the only evidence for this structure.
;

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method electrocrystallisation
