#------------------------------------------------------------------------------
#$Date: 2015-12-09 13:22:45 +0100 (Wed 09 de Dec de 2015) $
#$Revision: 171014 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/18/7221843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7221843
loop_
_publ_author_name
'Martin, Lee'
'Yang, Songjie'
'Brooks, Andrew C.'
'Horton, Peter N.'
'Male, Louise'
'Moulfi, Ourida'
'Harmand, Lydie'
'Day, Peter'
'Clegg, William'
'Harrington, Ross W.'
'Wallis, John D.'
_publ_section_title
;
 Contrasting crystal packing arrangements in triiodide salts of radical
 cations of chiral bis(pyrrolo[3,4-d])tetrathiafulvalenes
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7354
_journal_paper_doi               10.1039/C5CE01430A
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C35 H28 Cl2 I3 N2 S4'
_chemical_formula_weight         1056.43
_chemical_name_systematic
'Bis(R-N-(1-naphthyl)ethylpyrrolo)tetrathiafulvalenetriiodide dichloromethane solvate  12.I3.DCM'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-19 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.382(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.601(2)
_cell_length_b                   8.9169(5)
_cell_length_c                   19.5945(12)
_cell_measurement_reflns_used    5513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9443
_cell_measurement_theta_min      3.1032
_cell_volume                     3735.1(5)
_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_collection
;
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_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 15.9832
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6390
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.117
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_T_min  0.101
_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_crystal_colour            black
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       plate
_exptl_crystal_F_000             2036
_exptl_crystal_recrystallization_method electrocrystallisation
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+57.9453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.723
_reflns_friedel_fraction_full    0.820
_reflns_friedel_fraction_max     0.823
_reflns_number_gt                5896
_reflns_number_total             6390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01430a1.cif
_cod_data_source_block           newIIun
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'AD' changed to 'ad'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7221839--7221844.cif.
;
_cod_database_code               7221843
_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.
;
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2013-4
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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)
