# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_6a_(TEA+)_(Cl-)
_audit_creation_date             2013-10-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H25 N11 S2, C8 H20 N, Cl'
_chemical_formula_sum            'C27 H45 Cl N12 S2'
_chemical_formula_weight         637.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3691(11)
_cell_length_b                   11.8081(8)
_cell_length_c                   17.9776(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.4010(10)
_cell_angle_gamma                90
_cell_volume                     3243.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28788
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.576
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6454
_reflns_number_total             7417
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.047
_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)+(0.0407P)²+1.3669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15A) = Uanis(C15B)
Uanis(C14A) = Uanis(C14B)
Uanis(C13A) = Uanis(C13B)
Uanis(C12A) = Uanis(C12B)
Uanis(C11A) = Uanis(C11B)
Uanis(C10A) = Uanis(C10B)
3. Others
 Sof(H6)=Sof(H7)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(C11B)=Sof(H11C)=Sof(H11D)=
 Sof(C12B)=Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H6A)=Sof(H7A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(C11A)=Sof(H11A)=Sof(H11B)=
 Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10A(H10A,H10B), C10B(H10C,H10D), C11A(H11A,H11B), C11B(H11C,
 H11D), C12A(H12A,H12B), C12B(H12C,H12D), C13A(H13A,H13B), C13B(H13C,H13D),
 C14A(H14A,H14B), C14B(H14C,H14D), C15A(H15A,H15B), C15B(H15C,H15D), C17(H17A,
 H17B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B), C57(H57A,H57B)
4.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6A), N6(H6), N7(H7A), N7(H7), N8(H8), C2(H2), C3(H3), C4(H4),
 C6(H6B), C19(H19)
4.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34361(2) 0.06723(3) 0.30810(2) 0.02312(8) Uani 1 1 d . . . . .
S1 S 0.12280(2) -0.03665(3) 0.43669(2) 0.02921(9) Uani 1 1 d . . . . .
S2 S 0.37483(2) -0.00466(3) 0.01963(2) 0.02449(8) Uani 1 1 d . . . . .
N1 N 0.57814(7) 0.20126(9) 0.49614(6) 0.0196(2) Uani 1 1 d . . . . .
N2 N 0.52590(7) 0.16075(9) 0.58861(6) 0.0198(2) Uani 1 1 d . . . . .
N3 N 0.52509(8) 0.17102(10) 0.66315(7) 0.0251(2) Uani 1 1 d . . . . .
N4 N 0.44985(8) 0.13026(10) 0.65126(7) 0.0251(2) Uani 1 1 d . . . . .
N5 N 0.27282(7) 0.03232(10) 0.44509(7) 0.0228(2) Uani 1 1 d . . . . .
H5 H 0.3059 0.0441 0.4209 0.027 Uiso 1 1 calc R U . . .
N6 N 0.16395(8) -0.00334(12) 0.31298(8) 0.0318(3) Uani 1 1 d . . . . .
H6A H 0.1991 0.0244 0.2949 0.038 Uiso 0.730(2) 1 calc R U P A 1
H6 H 0.2078 -0.0048 0.3014 0.038 Uiso 0.270(2) 1 calc R U P A 2
N7 N 0.32534(8) -0.06643(10) 0.13405(7) 0.0298(3) Uani 1 1 d . . . . .
H7A H 0.3306 -0.0564 0.1848 0.036 Uiso 0.730(2) 1 calc R U P A 1
H7 H 0.3238 -0.0560 0.1818 0.036 Uiso 0.270(2) 1 calc R U P A 2
N8 N 0.42530(7) 0.07373(10) 0.17534(6) 0.0222(2) Uani 1 1 d . . . . .
H8 H 0.4230 0.0695 0.2231 0.027 Uiso 1 1 calc R U . . .
N9 N 0.62453(7) 0.24734(11) 0.27741(7) 0.0274(2) Uani 1 1 d . . . . .
N10 N 0.66639(7) 0.26968(11) 0.35892(7) 0.0279(3) Uani 1 1 d . . . . .
N11 N 0.61533(7) 0.23148(9) 0.39141(6) 0.0191(2) Uani 1 1 d . . . . .
N51 N 0.61668(7) -0.28640(9) 0.17002(7) 0.0201(2) Uani 1 1 d . . . . .
C1 C 0.64128(8) 0.23583(10) 0.47951(8) 0.0195(2) Uani 1 1 d . . . . .
C2 C 0.72400(8) 0.26971(11) 0.53962(8) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.7670 0.2938 0.5246 0.028 Uiso 1 1 calc R U . . .
C3 C 0.74058(9) 0.26644(12) 0.62320(8) 0.0273(3) Uani 1 1 d . . . . .
H3 H 0.7964 0.2888 0.6670 0.033 Uiso 1 1 calc R U . . .
C4 C 0.67689(9) 0.23105(11) 0.64365(8) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.6875 0.2286 0.7006 0.029 Uiso 1 1 calc R U . . .
C5 C 0.59698(8) 0.19940(11) 0.57699(8) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.45114(8) 0.11266(11) 0.52892(8) 0.0199(2) Uani 1 1 d . . . . .
H6B H 0.4359 0.0958 0.4719 0.024 Uiso 1 1 calc R U . . .
C7 C 0.40268(8) 0.09387(10) 0.56933(8) 0.0200(2) Uani 1 1 d . . . . .
C8 C 0.31131(8) 0.04943(11) 0.53575(8) 0.0222(3) Uani 1 1 d . . . . .
H8A H 0.3124 -0.0232 0.5638 0.027 Uiso 1 1 calc R U . . .
H8B H 0.2756 0.1041 0.5480 0.027 Uiso 1 1 calc R U . . .
C9 C 0.18927(9) -0.00056(11) 0.39584(9) 0.0239(3) Uani 1 1 d . . . . .
C10A C 0.07875(16) -0.0516(2) 0.25073(16) 0.0346(5) Uani 0.730(2) 1 d . . P A 1
H10A H 0.0308 -0.0176 0.2583 0.042 Uiso 0.730(2) 1 calc R U P A 1
H10B H 0.0784 -0.1345 0.2587 0.042 Uiso 0.730(2) 1 calc R U P A 1
C10B C 0.0779(5) -0.0045(7) 0.2378(5) 0.0346(5) Uani 0.270(2) 1 d . . P A 2
H10C H 0.0637 0.0726 0.2132 0.042 Uiso 0.270(2) 1 calc R U P A 2
H10D H 0.0330 -0.0266 0.2540 0.042 Uiso 0.270(2) 1 calc R U P A 2
C11A C 0.06584(15) -0.0253(2) 0.16200(14) 0.0352(5) Uani 0.730(2) 1 d . . P A 1
H11A H 0.0039 -0.0394 0.1204 0.042 Uiso 0.730(2) 1 calc R U P A 1
H11B H 0.0777 0.0562 0.1591 0.042 Uiso 0.730(2) 1 calc R U P A 1
C11B C 0.0763(4) -0.0840(7) 0.1744(4) 0.0352(5) Uani 0.270(2) 1 d . . P A 2
H11C H 0.0148 -0.0916 0.1295 0.042 Uiso 0.270(2) 1 calc R U P A 2
H11D H 0.0948 -0.1591 0.2017 0.042 Uiso 0.270(2) 1 calc R U P A 2
C12A C 0.1241(2) -0.0945(2) 0.13667(18) 0.0330(5) Uani 0.730(2) 1 d . . P A 1
H12A H 0.1843 -0.0974 0.1847 0.040 Uiso 0.730(2) 1 calc R U P A 1
H12B H 0.1017 -0.1730 0.1234 0.040 Uiso 0.730(2) 1 calc R U P A 1
C12B C 0.1322(7) -0.0563(7) 0.1317(6) 0.0330(5) Uani 0.270(2) 1 d . . P A 2
H12C H 0.1155 0.0193 0.1048 0.040 Uiso 0.270(2) 1 calc R U P A 2
H12D H 0.1946 -0.0530 0.1752 0.040 Uiso 0.270(2) 1 calc R U P A 2
C13A C 0.12619(14) -0.04271(19) 0.05973(13) 0.0351(4) Uani 0.730(2) 1 d . . P A
1
H13A H 0.1543 0.0326 0.0761 0.042 Uiso 0.730(2) 1 calc R U P A 1
H13B H 0.0651 -0.0305 0.0152 0.042 Uiso 0.730(2) 1 calc R U P A 1
C13B C 0.1216(4) -0.1421(5) 0.0660(4) 0.0351(4) Uani 0.270(2) 1 d . . P A 2
H13C H 0.1356 -0.2176 0.0932 0.042 Uiso 0.270(2) 1 calc R U P A 2
H13D H 0.0592 -0.1433 0.0225 0.042 Uiso 0.270(2) 1 calc R U P A 2
C14A C 0.1739(10) -0.1113(12) 0.0209(8) 0.0379(13) Uani 0.730(2) 1 d . . P A 1
H14A H 0.1375 -0.1779 -0.0086 0.046 Uiso 0.730(2) 1 calc R U P A 1
H14B H 0.1784 -0.0637 -0.0222 0.046 Uiso 0.730(2) 1 calc R U P A 1
C14B C 0.176(3) -0.125(4) 0.022(2) 0.0379(13) Uani 0.270(2) 1 d . . P A 2
H14C H 0.1741 -0.0442 0.0078 0.046 Uiso 0.270(2) 1 calc R U P A 2
H14D H 0.1485 -0.1684 -0.0316 0.046 Uiso 0.270(2) 1 calc R U P A 2
C15A C 0.2651(6) -0.1525(7) 0.0832(5) 0.0332(9) Uani 0.730(2) 1 d . . P A 1
H15A H 0.2597 -0.2087 0.1213 0.040 Uiso 0.730(2) 1 calc R U P A 1
H15B H 0.2903 -0.1921 0.0512 0.040 Uiso 0.730(2) 1 calc R U P A 1
C15B C 0.271(2) -0.162(2) 0.0732(16) 0.0332(9) Uani 0.270(2) 1 d . . P A 2
H15C H 0.2952 -0.1799 0.0344 0.040 Uiso 0.270(2) 1 calc R U P A 2
H15D H 0.2751 -0.2313 0.1059 0.040 Uiso 0.270(2) 1 calc R U P A 2
C16 C 0.37483(8) 0.00096(11) 0.11345(8) 0.0210(2) Uani 1 1 d . . . . .
C17 C 0.48318(8) 0.15869(11) 0.17002(7) 0.0199(2) Uani 1 1 d . . . . .
H17A H 0.4487 0.2247 0.1371 0.024 Uiso 1 1 calc R U . . .
H17B H 0.5147 0.1267 0.1412 0.024 Uiso 1 1 calc R U . . .
C18 C 0.54741(8) 0.19471(10) 0.25813(8) 0.0184(2) Uani 1 1 d . . . . .
C19 C 0.54084(8) 0.18423(11) 0.33052(8) 0.0202(2) Uani 1 1 d . . . . .
H19 H 0.4944 0.1512 0.3368 0.024 Uiso 1 1 calc R U . . .
C51 C 0.66059(8) -0.17631(11) 0.16783(8) 0.0206(2) Uani 1 1 d . . . . .
H51A H 0.7234 -0.1808 0.2099 0.025 Uiso 1 1 calc R U . . .
H51B H 0.6567 -0.1683 0.1113 0.025 Uiso 1 1 calc R U . . .
C52 C 0.62212(9) -0.07141(11) 0.18576(9) 0.0282(3) Uani 1 1 d . . . . .
H52A H 0.6236 -0.0794 0.2407 0.042 Uiso 1 1 calc R U . . .
H52B H 0.5614 -0.0619 0.1414 0.042 Uiso 1 1 calc R U . . .
H52C H 0.6564 -0.0050 0.1868 0.042 Uiso 1 1 calc R U . . .
C53 C 0.51899(8) -0.28289(12) 0.10794(10) 0.0290(3) Uani 1 1 d . . . . .
H53A H 0.4923 -0.3550 0.1124 0.035 Uiso 1 1 calc R U . . .
H53B H 0.4921 -0.2211 0.1250 0.035 Uiso 1 1 calc R U . . .
C54 C 0.49652(10) -0.26520(14) 0.01681(10) 0.0372(4) Uani 1 1 d . . . . .
H54A H 0.5214 -0.1933 0.0112 0.056 Uiso 1 1 calc R U . . .
H54B H 0.4328 -0.2634 -0.0184 0.056 Uiso 1 1 calc R U . . .
H54C H 0.5208 -0.3274 -0.0016 0.056 Uiso 1 1 calc R U . . .
C55 C 0.66237(8) -0.37942(11) 0.14749(8) 0.0229(3) Uani 1 1 d . . . . .
H55A H 0.6541 -0.3646 0.0900 0.027 Uiso 1 1 calc R U . . .
H55B H 0.7259 -0.3751 0.1871 0.027 Uiso 1 1 calc R U . . .
C56 C 0.63146(10) -0.49850(12) 0.14976(12) 0.0362(3) Uani 1 1 d . . . . .
H56A H 0.6468 -0.5185 0.2081 0.054 Uiso 1 1 calc R U . . .
H56B H 0.6597 -0.5516 0.1284 0.054 Uiso 1 1 calc R U . . .
H56C H 0.5678 -0.5026 0.1143 0.054 Uiso 1 1 calc R U . . .
C57 C 0.62524(11) -0.30640(13) 0.25696(9) 0.0332(3) Uani 1 1 d . . . . .
H57A H 0.5914 -0.2473 0.2678 0.040 Uiso 1 1 calc R U . . .
H57B H 0.5983 -0.3804 0.2566 0.040 Uiso 1 1 calc R U . . .
C58 C 0.71821(13) -0.30573(17) 0.32918(10) 0.0483(5) Uani 1 1 d . . . . .
H58A H 0.7179 -0.3252 0.3820 0.072 Uiso 1 1 calc R U . . .
H58B H 0.7436 -0.2302 0.3343 0.072 Uiso 1 1 calc R U . . .
H58C H 0.7533 -0.3614 0.3179 0.072 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
S1 C9 1.6914(13) . ?
S2 C16 1.6879(13) . ?
N1 C1 1.3307(16) . ?
N1 C5 1.3296(16) . ?
N2 N3 1.3522(14) . ?
N2 C5 1.4219(16) . ?
N2 C6 1.3544(16) . ?
N3 N4 1.3112(16) . ?
N4 C7 1.3702(16) . ?
N5 H5 0.8800 . ?
N5 C8 1.4518(16) . ?
N5 C9 1.3484(17) . ?
N6 H6A 0.8800 . ?
N6 H6 0.8800 . ?
N6 C9 1.3380(18) . ?
N6 C10A 1.480(3) . ?
N6 C10B 1.462(8) . ?
N7 H7A 0.8800 . ?
N7 H7 0.8800 . ?
N7 C15A 1.433(9) . ?
N7 C15B 1.54(3) . ?
N7 C16 1.3462(17) . ?
N8 H8 0.8800 . ?
N8 C16 1.3480(17) . ?
N8 C17 1.4553(16) . ?
N9 N10 1.3161(16) . ?
N9 C18 1.3634(16) . ?
N10 N11 1.3504(14) . ?
N11 C1 1.4266(15) . ?
N11 C19 1.3550(16) . ?
N51 C51 1.5171(16) . ?
N51 C53 1.5247(16) . ?
N51 C55 1.5186(15) . ?
N51 C57 1.5165(16) . ?
C1 C2 1.3838(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3894(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3859(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3856(18) . ?
C6 H6B 0.9500 . ?
C6 C7 1.3664(17) . ?
C7 C8 1.4989(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10A C11A 1.533(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C10B C11B 1.467(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.529(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.534(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.529(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.499(11) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.543(13) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.50(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.521(18) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.53(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5012(17) . ?
C18 C19 1.3649(17) . ?
C19 H19 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5130(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.507(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5127(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.516(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C5 N1 C1 116.75(11) . . ?
N3 N2 C5 122.40(10) . . ?
N3 N2 C6 111.40(10) . . ?
C6 N2 C5 126.19(10) . . ?
N4 N3 N2 106.55(10) . . ?
N3 N4 C7 109.30(10) . . ?
C8 N5 H5 118.2 . . ?
C9 N5 H5 118.2 . . ?
C9 N5 C8 123.68(11) . . ?
C9 N6 H6A 118.9 . . ?
C9 N6 H6 113.6 . . ?
C9 N6 C10A 122.15(14) . . ?
C9 N6 C10B 132.8(3) . . ?
C10A N6 H6A 118.9 . . ?
C10B N6 H6 113.6 . . ?
C15A N7 H7A 116.1 . . ?
C15B N7 H7 120.3 . . ?
C16 N7 H7A 116.1 . . ?
C16 N7 H7 120.3 . . ?
C16 N7 C15A 127.7(3) . . ?
C16 N7 C15B 119.4(8) . . ?
C16 N8 H8 117.2 . . ?
C16 N8 C17 125.69(11) . . ?
C17 N8 H8 117.2 . . ?
N10 N9 C18 109.28(10) . . ?
N9 N10 N11 106.61(10) . . ?
N10 N11 C1 122.85(10) . . ?
N10 N11 C19 111.06(10) . . ?
C19 N11 C1 126.00(10) . . ?
C51 N51 C53 110.85(10) . . ?
C51 N51 C55 106.25(9) . . ?
C55 N51 C53 111.42(10) . . ?
C57 N51 C51 110.86(10) . . ?
C57 N51 C53 106.74(10) . . ?
C57 N51 C55 110.77(10) . . ?
N1 C1 N11 112.30(10) . . ?
N1 C1 C2 125.01(11) . . ?
C2 C1 N11 122.67(11) . . ?
C1 C2 H2 121.9 . . ?
C1 C2 C3 116.15(12) . . ?
C3 C2 H2 121.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.95(12) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.71(12) . . ?
C5 C4 H4 121.6 . . ?
N1 C5 N2 112.74(11) . . ?
N1 C5 C4 124.44(12) . . ?
C4 C5 N2 122.83(11) . . ?
N2 C6 H6B 127.8 . . ?
N2 C6 C7 104.35(11) . . ?
C7 C6 H6B 127.8 . . ?
N4 C7 C8 121.33(11) . . ?
C6 C7 N4 108.41(11) . . ?
C6 C7 C8 130.14(11) . . ?
N5 C8 C7 109.56(10) . . ?
N5 C8 H8A 109.8 . . ?
N5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N5 C9 S1 122.07(10) . . ?
N6 C9 S1 123.13(10) . . ?
N6 C9 N5 114.80(11) . . ?
N6 C10A H10A 110.1 . . ?
N6 C10A H10B 110.1 . . ?
N6 C10A C11A 107.91(17) . . ?
H10A C10A H10B 108.4 . . ?
C11A C10A H10A 110.1 . . ?
C11A C10A H10B 110.1 . . ?
N6 C10B H10C 109.4 . . ?
N6 C10B H10D 109.4 . . ?
N6 C10B C11B 111.0(6) . . ?
H10C C10B H10D 108.0 . . ?
C11B C10B H10C 109.4 . . ?
C11B C10B H10D 109.4 . . ?
C10A C11A H11A 108.7 . . ?
C10A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A C10A 114.3(2) . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C10B C11B H11C 107.8 . . ?
C10B C11B H11D 107.8 . . ?
C10B C11B C12B 118.0(7) . . ?
H11C C11B H11D 107.1 . . ?
C12B C11B H11C 107.8 . . ?
C12B C11B H11D 107.8 . . ?
C11A C12A H12A 109.4 . . ?
C11A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C13A C12A C11A 111.1(2) . . ?
C13A C12A H12A 109.4 . . ?
C13A C12A H12B 109.4 . . ?
C11B C12B H12C 109.1 . . ?
C11B C12B H12D 109.1 . . ?
H12C C12B H12D 107.9 . . ?
C13B C12B C11B 112.3(6) . . ?
C13B C12B H12C 109.1 . . ?
C13B C12B H12D 109.1 . . ?
C12A C13A H13A 108.1 . . ?
C12A C13A H13B 108.1 . . ?
C12A C13A C14A 116.7(5) . . ?
H13A C13A H13B 107.3 . . ?
C14A C13A H13A 108.1 . . ?
C14A C13A H13B 108.1 . . ?
C12B C13B H13C 108.1 . . ?
C12B C13B H13D 108.1 . . ?
H13C C13B H13D 107.3 . . ?
C14B C13B C12B 116.9(16) . . ?
C14B C13B H13C 108.1 . . ?
C14B C13B H13D 108.1 . . ?
C13A C14A H14A 108.4 . . ?
C13A C14A H14B 108.4 . . ?
H14A C14A H14B 107.5 . . ?
C15A C14A C13A 115.5(8) . . ?
C15A C14A H14A 108.4 . . ?
C15A C14A H14B 108.4 . . ?
C13B C14B H14C 108.6 . . ?
C13B C14B H14D 108.6 . . ?
C13B C14B C15B 115(3) . . ?
H14C C14B H14D 107.5 . . ?
C15B C14B H14C 108.6 . . ?
C15B C14B H14D 108.6 . . ?
N7 C15A C14A 115.5(7) . . ?
N7 C15A H15A 108.4 . . ?
N7 C15A H15B 108.4 . . ?
C14A C15A H15A 108.4 . . ?
C14A C15A H15B 108.4 . . ?
H15A C15A H15B 107.5 . . ?
N7 C15B H15C 109.7 . . ?
N7 C15B H15D 109.7 . . ?
C14B C15B N7 110(2) . . ?
C14B C15B H15C 109.7 . . ?
C14B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?
N7 C16 S2 123.72(10) . . ?
N7 C16 N8 113.53(11) . . ?
N8 C16 S2 122.74(10) . . ?
N8 C17 H17A 110.0 . . ?
N8 C17 H17B 110.0 . . ?
N8 C17 C18 108.41(10) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
N9 C18 C17 122.99(11) . . ?
N9 C18 C19 108.45(11) . . ?
C19 C18 C17 128.55(11) . . ?
N11 C19 C18 104.61(11) . . ?
N11 C19 H19 127.7 . . ?
C18 C19 H19 127.7 . . ?
N51 C51 H51A 108.6 . . ?
N51 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 N51 114.68(10) . . ?
C52 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 108.5 . . ?
N51 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 N51 114.96(11) . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N51 C55 H55A 108.4 . . ?
N51 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 N51 115.34(11) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N51 C57 H57A 108.5 . . ?
N51 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 N51 115.09(12) . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.1(2) . . . . ?
N2 N3 N4 C7 0.08(14) . . . . ?
N2 C6 C7 N4 -0.41(14) . . . . ?
N2 C6 C7 C8 175.62(12) . . . . ?
N3 N2 C5 N1 -167.98(11) . . . . ?
N3 N2 C5 C4 12.19(19) . . . . ?
N3 N2 C6 C7 0.48(14) . . . . ?
N3 N4 C7 C6 0.22(15) . . . . ?
N3 N4 C7 C8 -176.24(11) . . . . ?
N4 C7 C8 N5 171.96(11) . . . . ?
N6 C10A C11A C12A 72.5(3) . . . . ?
N6 C10B C11B C12B -67.2(9) . . . . ?
N8 C17 C18 N9 160.77(12) . . . . ?
N8 C17 C18 C19 -20.37(18) . . . . ?
N9 N10 N11 C1 176.79(11) . . . . ?
N9 N10 N11 C19 0.24(15) . . . . ?
N9 C18 C19 N11 -0.07(14) . . . . ?
N10 N9 C18 C17 179.29(12) . . . . ?
N10 N9 C18 C19 0.22(15) . . . . ?
N10 N11 C1 N1 175.38(11) . . . . ?
N10 N11 C1 C2 -6.20(19) . . . . ?
N10 N11 C19 C18 -0.11(14) . . . . ?
N11 C1 C2 C3 -178.16(12) . . . . ?
C1 N1 C5 N2 -179.64(11) . . . . ?
C1 N1 C5 C4 0.19(19) . . . . ?
C1 N11 C19 C18 -176.52(11) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 N1 -0.2(2) . . . . ?
C3 C4 C5 N2 179.62(12) . . . . ?
C5 N1 C1 N11 178.26(10) . . . . ?
C5 N1 C1 C2 -0.12(19) . . . . ?
C5 N2 N3 N4 178.25(11) . . . . ?
C5 N2 C6 C7 -178.06(11) . . . . ?
C6 N2 N3 N4 -0.36(14) . . . . ?
C6 N2 C5 N1 10.41(18) . . . . ?
C6 N2 C5 C4 -169.42(13) . . . . ?
C6 C7 C8 N5 -3.64(19) . . . . ?
C8 N5 C9 S1 -5.55(18) . . . . ?
C8 N5 C9 N6 175.12(12) . . . . ?
C9 N5 C8 C7 -175.84(12) . . . . ?
C9 N6 C10A C11A 171.90(18) . . . . ?
C9 N6 C10B C11B -138.4(4) . . . . ?
C10A N6 C9 S1 -7.6(2) . . . . ?
C10A N6 C9 N5 171.77(17) . . . . ?
C10A N6 C10B C11B -66.5(10) . . . . ?
C10A C11A C12A C13A -164.6(2) . . . . ?
C10B N6 C9 S1 19.1(5) . . . . ?
C10B N6 C9 N5 -161.6(5) . . . . ?
C10B N6 C10A C11A 47.4(9) . . . . ?
C10B C11B C12B C13B -177.7(7) . . . . ?
C11A C12A C13A C14A -173.2(6) . . . . ?
C11B C12B C13B C14B -178(2) . . . . ?
C12A C13A C14A C15A -49.6(11) . . . . ?
C12B C13B C14B C15B 78(3) . . . . ?
C13A C14A C15A N7 -55.6(11) . . . . ?
C13B C14B C15B N7 -83(3) . . . . ?
C15A N7 C15B C14B 50(8) . . . . ?
C15A N7 C16 S2 -0.2(5) . . . . ?
C15A N7 C16 N8 -179.8(5) . . . . ?
C15B N7 C15A C14A -116(9) . . . . ?
C15B N7 C16 S2 5.8(12) . . . . ?
C15B N7 C16 N8 -173.8(12) . . . . ?
C16 N7 C15A C14A -83.7(7) . . . . ?
C16 N7 C15B C14B -100.8(18) . . . . ?
C16 N8 C17 C18 -161.91(12) . . . . ?
C17 N8 C16 S2 2.37(18) . . . . ?
C17 N8 C16 N7 -177.97(12) . . . . ?
C17 C18 C19 N11 -179.06(12) . . . . ?
C18 N9 N10 N11 -0.28(15) . . . . ?
C19 N11 C1 N1 -8.61(17) . . . . ?
C19 N11 C1 C2 169.81(13) . . . . ?
C51 N51 C53 C54 60.00(14) . . . . ?
C51 N51 C55 C56 177.31(12) . . . . ?
C51 N51 C57 C58 -55.68(15) . . . . ?
C53 N51 C51 C52 56.77(14) . . . . ?
C53 N51 C55 C56 -61.85(15) . . . . ?
C53 N51 C57 C58 -176.50(13) . . . . ?
C55 N51 C51 C52 177.98(11) . . . . ?
C55 N51 C53 C54 -58.11(15) . . . . ?
C55 N51 C57 C58 62.03(16) . . . . ?
C57 N51 C51 C52 -61.59(14) . . . . ?
C57 N51 C53 C54 -179.17(12) . . . . ?
C57 N51 C55 C56 56.83(15) . . . . ?

_audit_update_record             
;
????
;
_database_code_depnum_ccdc_archive 'CCDC 1029618'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2[6a_(C7H10N+)_(Cl-)]_H2O
_audit_creation_date             2013-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl, C19 H25 N11 S2, 0.5(O), C7 H10 N'
_chemical_formula_sum            'C26 H36 Cl N12 O0.50 S2'
_chemical_formula_weight         624.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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'
Cl Cl 0.1420 0.1510 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 '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'
S S 0.1180 0.1170 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.391(2)
_cell_length_b                   16.944(4)
_cell_length_c                   18.900(4)
_cell_angle_alpha                107.255(2)
_cell_angle_beta                 90.906(2)
_cell_angle_gamma                96.740(2)
_cell_volume                     3151.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6333
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29935
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         26.623
_diffrn_reflns_theta_min         1.095
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  CrystalLogic
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.688900
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7931
_reflns_number_total             13849
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13849
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2721
_refine_special_details          
;
 H-atoms of partially occupied water molecules are not modelled but are
 included in sum and moiety formulae
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C57, C56, N51, C55, C54, C53, C52, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C57 \\sim C56 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim N51:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl1A) = Uanis(Cl1B)
4. Others
 Sof(Cl1B)=Sof(O1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(O1A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C108(H10D,H10E), C110(H11C,
 H11D), C111(H11E,H11F), C112(H11G,H11H), C113(H11I,H11J), C114(H11K,H11L),
 C115(H11M,H11N), C117(H11O,H11P), C56(H56A,H56B), C156(H15C,H15D)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), N8(H8), C2(H2), C3(H3), C4(H4), C6(H6A), C19(H19),
 N105(H105), N106(H106), N107(H107), N108(H108), C102(H102), C103(H103),
 C104(H104), C106(H10C), C119(H119), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C151(H151), C152(H152), C153(H153), C154(H154), C155(H155)
5.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C157(H15E,H15F,H15G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1A Cl 0.2685(4) 0.09870(19) 0.4761(2) 0.0952(13) Uani 0.624(4) 1 d . . P A 1
Cl1B Cl 0.3524(7) 0.0850(3) 0.4401(4) 0.0952(13) Uani 0.376(4) 1 d . . P A 2
Cl11 Cl 0.30693(12) 0.51228(6) 0.01623(6) 0.0410(3) Uani 1 1 d . . . . .
S1 S 0.13918(12) -0.01400(8) 0.16103(7) 0.0473(3) Uani 1 1 d . . . . .
S2 S 0.15877(11) 0.18984(7) 0.01233(7) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.6260(3) 0.06971(19) 0.07594(17) 0.0280(7) Uani 1 1 d . . . . .
N2 N 0.6343(3) 0.1630(2) 0.00676(18) 0.0292(7) Uani 1 1 d . . . . .
N3 N 0.7024(3) 0.2094(2) -0.0307(2) 0.0379(8) Uani 1 1 d . . . . .
N4 N 0.6191(3) 0.2475(2) -0.0570(2) 0.0371(8) Uani 1 1 d . . . . .
N5 N 0.3173(3) 0.3135(2) -0.01265(19) 0.0324(8) Uani 1 1 d . . . . .
H5 H 0.3487 0.3666 -0.0002 0.039 Uiso 1 1 calc R U . . .
N6 N 0.1475(3) 0.3549(2) 0.05649(19) 0.0348(8) Uani 1 1 d . . . . .
H6 H 0.1796 0.4046 0.0547 0.042 Uiso 1 1 calc R U . . .
N7 N 0.1561(4) 0.0883(3) 0.3002(2) 0.0511(10) Uani 1 1 d . . . . .
H7 H 0.1825 0.0993 0.3470 0.061 Uiso 1 1 calc R U . . .
N8 N 0.2710(4) -0.0209(2) 0.2809(2) 0.0411(9) Uani 1 1 d . . . . .
H8 H 0.2881 -0.0032 0.3292 0.049 Uiso 1 1 calc R U . . .
N9 N 0.5702(4) -0.0871(3) 0.2267(2) 0.0475(10) Uani 1 1 d . . . . .
N10 N 0.6637(4) -0.0573(2) 0.1928(2) 0.0447(10) Uani 1 1 d . . . . .
N11 N 0.6084(3) -0.0178(2) 0.15019(19) 0.0320(8) Uani 1 1 d . . . . .
C1 C 0.6889(4) 0.0244(2) 0.1090(2) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.8193(4) 0.0196(3) 0.1081(2) 0.0356(10) Uani 1 1 d . . . . .
H2 H 0.8584 -0.0137 0.1327 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8914(4) 0.0651(3) 0.0699(3) 0.0391(10) Uani 1 1 d . . . . .
H3 H 0.9823 0.0630 0.0673 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8322(4) 0.1142(3) 0.0349(2) 0.0351(9) Uani 1 1 d . . . . .
H4 H 0.8802 0.1466 0.0087 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7005(4) 0.1131(2) 0.0404(2) 0.0286(8) Uani 1 1 d . . . . .
C6 C 0.5058(4) 0.1715(2) 0.0036(2) 0.0303(9) Uani 1 1 d . . . . .
H6A H 0.4374 0.1462 0.0256 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4969(4) 0.2240(3) -0.0378(2) 0.0307(9) Uani 1 1 d . . . . .
C8 C 0.3824(4) 0.2541(3) -0.0668(2) 0.0337(9) Uani 1 1 d . . . . .
H8A H 0.4121 0.2798 -0.1054 0.040 Uiso 1 1 calc R U . . .
H8B H 0.3182 0.2051 -0.0912 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2093(4) 0.2904(3) 0.0199(2) 0.0323(9) Uani 1 1 d . . . . .
C10 C 0.0323(4) 0.3498(3) 0.0989(2) 0.0393(10) Uani 1 1 d . . . . .
H10A H -0.0022 0.2906 0.0906 0.047 Uiso 1 1 calc R U . . .
H10B H -0.0355 0.3771 0.0814 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0637(5) 0.3920(3) 0.1818(3) 0.0424(11) Uani 1 1 d . . . . .
H11A H -0.0184 0.3973 0.2077 0.051 Uiso 1 1 calc R U . . .
H11B H 0.1089 0.4488 0.1891 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1488(5) 0.3439(3) 0.2167(2) 0.0406(10) Uani 1 1 d . . . . .
H12A H 0.1911 0.3820 0.2637 0.049 Uiso 1 1 calc R U . . .
H12B H 0.2179 0.3244 0.1828 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0713(5) 0.2688(3) 0.2324(3) 0.0447(11) Uani 1 1 d . . . . .
H13A H 0.0090 0.2889 0.2708 0.054 Uiso 1 1 calc R U . . .
H13B H 0.0207 0.2342 0.1867 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1572(5) 0.2151(3) 0.2588(3) 0.0473(12) Uani 1 1 d . . . . .
H14A H 0.2136 0.2506 0.3019 0.057 Uiso 1 1 calc R U . . .
H14B H 0.2137 0.1904 0.2186 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0773(5) 0.1456(3) 0.2809(3) 0.0495(12) Uani 1 1 d . . . . .
H15A H 0.0266 0.1708 0.3239 0.059 Uiso 1 1 calc R U . . .
H15B H 0.0150 0.1137 0.2393 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1910(4) 0.0191(3) 0.2506(3) 0.0397(10) Uani 1 1 d . . . . .
C17 C 0.3298(4) -0.0922(3) 0.2368(3) 0.0379(10) Uani 1 1 d . . . . .
H17A H 0.2683 -0.1254 0.1952 0.045 Uiso 1 1 calc R U . . .
H17B H 0.3464 -0.1280 0.2680 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4540(4) -0.0670(2) 0.2064(2) 0.0350(9) Uani 1 1 d . . . . .
C19 C 0.4784(4) -0.0230(2) 0.1572(2) 0.0308(9) Uani 1 1 d . . . . .
H19 H 0.4173 -0.0007 0.1330 0.037 Uiso 1 1 calc R U . . .
S101 S 0.56318(11) 0.39544(7) 0.42482(7) 0.0415(3) Uani 1 1 d . . . . .
S102 S 0.58993(11) 0.61074(8) 0.28496(6) 0.0425(3) Uani 1 1 d . . . . .
N101 N 0.1033(3) 0.5178(2) 0.36586(18) 0.0296(7) Uani 1 1 d . . . . .
N102 N 0.0925(3) 0.4159(2) 0.42599(18) 0.0310(8) Uani 1 1 d . . . . .
N103 N 0.0238(4) 0.3541(2) 0.4466(2) 0.0417(9) Uani 1 1 d . . . . .
N104 N 0.1075(4) 0.3195(2) 0.4767(2) 0.0419(9) Uani 1 1 d . . . . .
N105 N 0.4113(4) 0.2752(2) 0.4586(2) 0.0382(8) Uani 1 1 d . . . . .
H105 H 0.3854 0.2220 0.4515 0.046 Uiso 1 1 calc R U . . .
N106 N 0.5672(4) 0.2295(2) 0.3799(2) 0.0417(9) Uani 1 1 d . . . . .
H106 H 0.5346 0.1800 0.3822 0.050 Uiso 1 1 calc R U . . .
N107 N 0.5567(4) 0.5086(2) 0.1463(2) 0.0413(9) Uani 1 1 d . . . . .
H107 H 0.5283 0.4994 0.1001 0.050 Uiso 1 1 calc R U . . .
N108 N 0.4500(3) 0.6212(2) 0.16922(19) 0.0357(8) Uani 1 1 d . . . . .
H108 H 0.4294 0.6042 0.1213 0.043 Uiso 1 1 calc R U . . .
N109 N 0.1851(3) 0.7247(2) 0.26861(19) 0.0348(8) Uani 1 1 d . . . . .
N110 N 0.0915(3) 0.6907(2) 0.29994(19) 0.0344(8) Uani 1 1 d . . . . .
N111 N 0.1264(3) 0.6186(2) 0.30470(18) 0.0289(7) Uani 1 1 d . . . . .
C101 C 0.0429(4) 0.5660(2) 0.3361(2) 0.0289(8) Uani 1 1 d . . . . .
C102 C -0.0901(4) 0.5669(2) 0.3315(2) 0.0319(9) Uani 1 1 d . . . . .
H102 H -0.1276 0.6030 0.3094 0.038 Uiso 1 1 calc R U . . .
C103 C -0.1660(4) 0.5122(3) 0.3607(2) 0.0360(9) Uani 1 1 d . . . . .
H103 H -0.2578 0.5101 0.3588 0.043 Uiso 1 1 calc R U . . .
C104 C -0.1079(4) 0.4612(3) 0.3926(2) 0.0323(9) Uani 1 1 d . . . . .
H104 H -0.1578 0.4235 0.4131 0.039 Uiso 1 1 calc R U . . .
C105 C 0.0262(4) 0.4670(2) 0.3936(2) 0.0287(8) Uani 1 1 d . . . . .
C106 C 0.2213(4) 0.4206(3) 0.4429(2) 0.0306(9) Uani 1 1 d . . . . .
H10C H 0.2904 0.4576 0.4335 0.037 Uiso 1 1 calc R U . . .
C107 C 0.2290(4) 0.3599(3) 0.4764(2) 0.0333(9) Uani 1 1 d . . . . .
C108 C 0.3430(4) 0.3355(3) 0.5111(2) 0.0429(11) Uani 1 1 d . . . . .
H10D H 0.4046 0.3861 0.5347 0.052 Uiso 1 1 calc R U . . .
H10E H 0.3123 0.3116 0.5507 0.052 Uiso 1 1 calc R U . . .
C109 C 0.5118(4) 0.2954(3) 0.4202(2) 0.0331(9) Uani 1 1 d . . . . .
C110 C 0.6762(5) 0.2328(3) 0.3329(3) 0.0474(12) Uani 1 1 d . . . . .
H11C H 0.7443 0.2029 0.3466 0.057 Uiso 1 1 calc R U . . .
H11D H 0.7136 0.2917 0.3419 0.057 Uiso 1 1 calc R U . . .
C111 C 0.6366(5) 0.1944(3) 0.2513(3) 0.0455(11) Uani 1 1 d . . . . .
H11E H 0.5879 0.1385 0.2438 0.055 Uiso 1 1 calc R U . . .
H11F H 0.7158 0.1871 0.2229 0.055 Uiso 1 1 calc R U . . .
C112 C 0.5533(5) 0.2461(3) 0.2206(2) 0.0422(11) Uani 1 1 d . . . . .
H11G H 0.5049 0.2096 0.1748 0.051 Uiso 1 1 calc R U . . .
H11H H 0.4890 0.2676 0.2573 0.051 Uiso 1 1 calc R U . . .
C113 C 0.6308(5) 0.3190(3) 0.2031(3) 0.0423(11) Uani 1 1 d . . . . .
H11I H 0.6856 0.2971 0.1612 0.051 Uiso 1 1 calc R U . . .
H11J H 0.6893 0.3505 0.2467 0.051 Uiso 1 1 calc R U . . .
C114 C 0.5477(5) 0.3783(3) 0.1833(3) 0.0410(10) Uani 1 1 d . . . . .
H11K H 0.4852 0.3467 0.1417 0.049 Uiso 1 1 calc R U . . .
H11L H 0.4977 0.4040 0.2264 0.049 Uiso 1 1 calc R U . . .
C115 C 0.6309(5) 0.4463(3) 0.1612(3) 0.0405(10) Uani 1 1 d . . . . .
H11M H 0.6975 0.4747 0.2016 0.049 Uiso 1 1 calc R U . . .
H11N H 0.6765 0.4203 0.1163 0.049 Uiso 1 1 calc R U . . .
C116 C 0.5278(4) 0.5780(3) 0.1958(2) 0.0330(9) Uani 1 1 d . . . . .
C117 C 0.3970(4) 0.6944(3) 0.2145(2) 0.0367(10) Uani 1 1 d . . . . .
H11O H 0.3749 0.7284 0.1827 0.044 Uiso 1 1 calc R U . . .
H11P H 0.4643 0.7286 0.2525 0.044 Uiso 1 1 calc R U . . .
C118 C 0.2794(4) 0.6731(3) 0.2523(2) 0.0319(9) Uani 1 1 d . . . . .
C119 C 0.2429(4) 0.6057(2) 0.2759(2) 0.0306(9) Uani 1 1 d . . . . .
H119 H 0.2892 0.5597 0.2728 0.037 Uiso 1 1 calc R U . . .
O1A O 0.5149(11) 0.0624(4) 0.3979(4) 0.122(4) Uani 0.624(4) 1 d . . P A 1
O1B O 0.6540(15) -0.0522(11) 0.3830(8) 0.113(6) Uani 0.376(4) 1 d . . P A 2
N51 N 0.8185(6) 0.1637(3) 0.5292(3) 0.0750(14) Uani 1 1 d . U . . .
C51 C 0.7248(8) 0.1189(4) 0.5527(4) 0.0768(18) Uani 1 1 d . U . . .
H51 H 0.7344 0.0636 0.5521 0.092 Uiso 1 1 calc R U . . .
C52 C 0.6182(7) 0.1513(5) 0.5769(3) 0.0759(17) Uani 1 1 d . U . . .
H52 H 0.5518 0.1190 0.5939 0.091 Uiso 1 1 calc R U . . .
C53 C 0.6019(7) 0.2289(5) 0.5778(3) 0.0736(17) Uani 1 1 d . U . . .
H53 H 0.5255 0.2514 0.5966 0.088 Uiso 1 1 calc R U . . .
C54 C 0.6961(8) 0.2762(4) 0.5516(3) 0.0773(18) Uani 1 1 d . U . . .
H54 H 0.6856 0.3311 0.5512 0.093 Uiso 1 1 calc R U . . .
C55 C 0.8082(7) 0.2399(4) 0.5256(3) 0.0717(16) Uani 1 1 d . U . . .
H55 H 0.8750 0.2691 0.5059 0.086 Uiso 1 1 calc R U . . .
C56 C 0.9433(10) 0.1270(6) 0.5057(6) 0.126(3) Uani 1 1 d . U . . .
H56A H 1.0119 0.1714 0.5025 0.151 Uiso 1 1 calc R U . . .
H56B H 0.9735 0.1013 0.5427 0.151 Uiso 1 1 calc R U . . .
C57 C 0.9179(13) 0.0634(7) 0.4326(6) 0.157(5) Uani 1 1 d . U . . .
H57A H 0.8883 0.0892 0.3963 0.236 Uiso 1 1 calc R U . . .
H57B H 0.8508 0.0193 0.4363 0.236 Uiso 1 1 calc R U . . .
H57C H 0.9979 0.0394 0.4166 0.236 Uiso 1 1 calc R U . . .
N151 N 0.9303(4) -0.2588(3) 0.1634(2) 0.0444(10) Uani 1 1 d . . . . .
C151 C 0.8666(5) -0.3304(3) 0.1708(3) 0.0467(12) Uani 1 1 d . . . . .
H151 H 0.7925 -0.3291 0.1997 0.056 Uiso 1 1 calc R U . . .
C152 C 0.9104(5) -0.4044(3) 0.1360(3) 0.0492(12) Uani 1 1 d . . . . .
H152 H 0.8653 -0.4550 0.1397 0.059 Uiso 1 1 calc R U . . .
C153 C 1.0196(5) -0.4058(3) 0.0957(3) 0.0508(12) Uani 1 1 d . . . . .
H153 H 1.0516 -0.4570 0.0725 0.061 Uiso 1 1 calc R U . . .
C154 C 1.0814(5) -0.3326(3) 0.0895(2) 0.0425(11) Uani 1 1 d . . . . .
H154 H 1.1570 -0.3327 0.0619 0.051 Uiso 1 1 calc R U . . .
C155 C 1.0347(5) -0.2593(3) 0.1228(3) 0.0425(11) Uani 1 1 d . . . . .
H155 H 1.0762 -0.2087 0.1171 0.051 Uiso 1 1 calc R U . . .
C156 C 0.8835(6) -0.1796(4) 0.2039(3) 0.0647(16) Uani 1 1 d . . . . .
H15C H 0.7883 -0.1893 0.2073 0.078 Uiso 1 1 calc R U . . .
H15D H 0.9020 -0.1390 0.1757 0.078 Uiso 1 1 calc R U . . .
C157 C 0.9463(6) -0.1435(4) 0.2805(4) 0.0710(17) Uani 1 1 d . . . . .
H15E H 1.0407 -0.1409 0.2778 0.106 Uiso 1 1 calc R U . . .
H15F H 0.9158 -0.1787 0.3112 0.106 Uiso 1 1 calc R U . . .
H15G H 0.9234 -0.0872 0.3024 0.106 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
S1 C16 1.676(5) . ?
S2 C9 1.686(4) . ?
N1 C1 1.341(5) . ?
N1 C5 1.328(5) . ?
N2 N3 1.355(4) . ?
N2 C5 1.427(5) . ?
N2 C6 1.362(5) . ?
N3 N4 1.312(5) . ?
N4 C7 1.372(5) . ?
N5 H5 0.8800 . ?
N5 C8 1.445(5) . ?
N5 C9 1.362(5) . ?
N6 H6 0.8800 . ?
N6 C9 1.346(5) . ?
N6 C10 1.460(5) . ?
N7 H7 0.8800 . ?
N7 C15 1.461(6) . ?
N7 C16 1.357(6) . ?
N8 H8 0.8800 . ?
N8 C16 1.351(6) . ?
N8 C17 1.456(6) . ?
N9 N10 1.307(5) . ?
N9 C18 1.373(6) . ?
N10 N11 1.349(5) . ?
N11 C1 1.423(5) . ?
N11 C19 1.355(5) . ?
C1 C2 1.368(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.359(5) . ?
C7 C8 1.505(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.533(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.533(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.522(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.489(6) . ?
C18 C19 1.363(5) . ?
C19 H19 0.9500 . ?
S101 C109 1.692(4) . ?
S102 C116 1.701(4) . ?
N101 C101 1.327(5) . ?
N101 C105 1.332(5) . ?
N102 N103 1.355(5) . ?
N102 C105 1.428(5) . ?
N102 C106 1.359(5) . ?
N103 N104 1.313(5) . ?
N104 C107 1.364(6) . ?
N105 H105 0.8800 . ?
N105 C108 1.457(6) . ?
N105 C109 1.350(5) . ?
N106 H106 0.8800 . ?
N106 C109 1.350(5) . ?
N106 C110 1.456(6) . ?
N107 H107 0.8800 . ?
N107 C115 1.467(5) . ?
N107 C116 1.337(5) . ?
N108 H108 0.8800 . ?
N108 C116 1.335(5) . ?
N108 C117 1.457(5) . ?
N109 N110 1.311(5) . ?
N109 C118 1.368(5) . ?
N110 N111 1.342(4) . ?
N111 C101 1.430(5) . ?
N111 C119 1.350(5) . ?
C101 C102 1.385(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.377(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(6) . ?
C106 H10C 0.9500 . ?
C106 C107 1.368(5) . ?
C107 C108 1.501(6) . ?
C108 H10D 0.9900 . ?
C108 H10E 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C111 1.514(7) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 C112 1.522(6) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C112 C113 1.517(6) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C113 C114 1.521(6) . ?
C114 H11K 0.9900 . ?
C114 H11L 0.9900 . ?
C114 C115 1.520(6) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C117 C118 1.487(6) . ?
C118 C119 1.362(5) . ?
C119 H119 0.9500 . ?
N51 C51 1.326(8) . ?
N51 C55 1.329(8) . ?
N51 C56 1.520(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.323(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.339(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(10) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.475(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
N151 C151 1.359(6) . ?
N151 C155 1.338(6) . ?
N151 C156 1.476(7) . ?
C151 H151 0.9500 . ?
C151 C152 1.365(7) . ?
C152 H152 0.9500 . ?
C152 C153 1.376(7) . ?
C153 H153 0.9500 . ?
C153 C154 1.366(6) . ?
C154 H154 0.9500 . ?
C154 C155 1.364(7) . ?
C155 H155 0.9500 . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C156 C157 1.499(8) . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C157 H15G 0.9800 . ?

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
C5 N1 C1 115.0(3) . . ?
N3 N2 C5 119.3(3) . . ?
N3 N2 C6 110.6(3) . . ?
C6 N2 C5 130.0(3) . . ?
N4 N3 N2 107.0(3) . . ?
N3 N4 C7 109.0(3) . . ?
C8 N5 H5 118.8 . . ?
C9 N5 H5 118.8 . . ?
C9 N5 C8 122.5(3) . . ?
C9 N6 H6 117.0 . . ?
C9 N6 C10 126.0(4) . . ?
C10 N6 H6 117.0 . . ?
C15 N7 H7 117.9 . . ?
C16 N7 H7 117.9 . . ?
C16 N7 C15 124.2(4) . . ?
C16 N8 H8 118.7 . . ?
C16 N8 C17 122.5(4) . . ?
C17 N8 H8 118.7 . . ?
N10 N9 C18 109.7(3) . . ?
N9 N10 N11 106.8(3) . . ?
N10 N11 C1 119.1(3) . . ?
N10 N11 C19 110.8(3) . . ?
C19 N11 C1 130.0(3) . . ?
N1 C1 N11 114.1(3) . . ?
N1 C1 C2 125.4(4) . . ?
C2 C1 N11 120.5(3) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.9 . . ?
C5 C4 C3 116.3(4) . . ?
C5 C4 H4 121.9 . . ?
N1 C5 N2 115.2(3) . . ?
N1 C5 C4 125.8(4) . . ?
C4 C5 N2 119.0(3) . . ?
N2 C6 H6A 127.6 . . ?
C7 C6 N2 104.7(3) . . ?
C7 C6 H6A 127.6 . . ?
N4 C7 C8 119.2(3) . . ?
C6 C7 N4 108.6(4) . . ?
C6 C7 C8 132.1(4) . . ?
N5 C8 C7 116.2(3) . . ?
N5 C8 H8A 108.2 . . ?
N5 C8 H8B 108.2 . . ?
C7 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
N5 C9 S2 122.0(3) . . ?
N6 C9 S2 124.5(3) . . ?
N6 C9 N5 113.5(4) . . ?
N6 C10 H10A 109.4 . . ?
N6 C10 H10B 109.4 . . ?
N6 C10 C11 111.1(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C10 C11 C12 112.8(4) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C11 C12 C13 112.5(4) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.8(4) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.8(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N7 C15 C14 113.4(4) . . ?
N7 C15 H15A 108.9 . . ?
N7 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N7 C16 S1 123.5(3) . . ?
N8 C16 S1 123.3(4) . . ?
N8 C16 N7 113.2(4) . . ?
N8 C17 H17A 109.1 . . ?
N8 C17 H17B 109.1 . . ?
N8 C17 C18 112.4(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
N9 C18 C17 121.8(4) . . ?
C19 C18 N9 107.6(4) . . ?
C19 C18 C17 130.6(4) . . ?
N11 C19 C18 105.2(4) . . ?
N11 C19 H19 127.4 . . ?
C18 C19 H19 127.4 . . ?
C101 N101 C105 115.3(3) . . ?
N103 N102 C105 119.7(3) . . ?
N103 N102 C106 110.9(3) . . ?
C106 N102 C105 129.3(3) . . ?
N104 N103 N102 106.9(3) . . ?
N103 N104 C107 109.0(3) . . ?
C108 N105 H105 117.7 . . ?
C109 N105 H105 117.7 . . ?
C109 N105 C108 124.5(4) . . ?
C109 N106 H106 117.1 . . ?
C109 N106 C110 125.8(4) . . ?
C110 N106 H106 117.1 . . ?
C115 N107 H107 116.7 . . ?
C116 N107 H107 116.7 . . ?
C116 N107 C115 126.6(4) . . ?
C116 N108 H108 117.9 . . ?
C116 N108 C117 124.2(4) . . ?
C117 N108 H108 117.9 . . ?
N110 N109 C118 108.8(3) . . ?
N109 N110 N111 107.2(3) . . ?
N110 N111 C101 120.6(3) . . ?
N110 N111 C119 111.0(3) . . ?
C119 N111 C101 128.4(3) . . ?
N101 C101 N111 114.7(3) . . ?
N101 C101 C102 125.7(4) . . ?
C102 C101 N111 119.6(3) . . ?
C101 C102 H102 121.7 . . ?
C101 C102 C103 116.7(4) . . ?
C103 C102 H102 121.7 . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.8(4) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 121.3 . . ?
C103 C104 C105 117.4(4) . . ?
C105 C104 H104 121.3 . . ?
N101 C105 N102 114.7(3) . . ?
N101 C105 C104 125.2(4) . . ?
C104 C105 N102 120.1(3) . . ?
N102 C106 H10C 127.9 . . ?
N102 C106 C107 104.2(4) . . ?
C107 C106 H10C 127.9 . . ?
N104 C107 C106 108.9(4) . . ?
N104 C107 C108 120.2(4) . . ?
C106 C107 C108 131.0(4) . . ?
N105 C108 C107 113.6(4) . . ?
N105 C108 H10D 108.8 . . ?
N105 C108 H10E 108.8 . . ?
C107 C108 H10D 108.8 . . ?
C107 C108 H10E 108.8 . . ?
H10D C108 H10E 107.7 . . ?
N105 C109 S101 121.9(3) . . ?
N106 C109 S101 124.1(3) . . ?
N106 C109 N105 114.0(4) . . ?
N106 C110 H11C 109.2 . . ?
N106 C110 H11D 109.2 . . ?
N106 C110 C111 112.1(4) . . ?
H11C C110 H11D 107.9 . . ?
C111 C110 H11C 109.2 . . ?
C111 C110 H11D 109.2 . . ?
C110 C111 H11E 108.9 . . ?
C110 C111 H11F 108.9 . . ?
C110 C111 C112 113.5(4) . . ?
H11E C111 H11F 107.7 . . ?
C112 C111 H11E 108.9 . . ?
C112 C111 H11F 108.9 . . ?
C111 C112 H11G 108.9 . . ?
C111 C112 H11H 108.9 . . ?
H11G C112 H11H 107.7 . . ?
C113 C112 C111 113.5(4) . . ?
C113 C112 H11G 108.9 . . ?
C113 C112 H11H 108.9 . . ?
C112 C113 H11I 108.8 . . ?
C112 C113 H11J 108.8 . . ?
C112 C113 C114 114.0(4) . . ?
H11I C113 H11J 107.7 . . ?
C114 C113 H11I 108.8 . . ?
C114 C113 H11J 108.8 . . ?
C113 C114 H11K 109.4 . . ?
C113 C114 H11L 109.4 . . ?
H11K C114 H11L 108.0 . . ?
C115 C114 C113 111.2(4) . . ?
C115 C114 H11K 109.4 . . ?
C115 C114 H11L 109.4 . . ?
N107 C115 C114 113.6(4) . . ?
N107 C115 H11M 108.8 . . ?
N107 C115 H11N 108.8 . . ?
C114 C115 H11M 108.8 . . ?
C114 C115 H11N 108.8 . . ?
H11M C115 H11N 107.7 . . ?
N107 C116 S102 122.5(3) . . ?
N108 C116 S102 122.6(3) . . ?
N108 C116 N107 114.9(4) . . ?
N108 C117 H11O 109.0 . . ?
N108 C117 H11P 109.0 . . ?
N108 C117 C118 112.8(3) . . ?
H11O C117 H11P 107.8 . . ?
C118 C117 H11O 109.0 . . ?
C118 C117 H11P 109.0 . . ?
N109 C118 C117 121.1(3) . . ?
C119 C118 N109 108.3(4) . . ?
C119 C118 C117 130.6(4) . . ?
N111 C119 C118 104.7(3) . . ?
N111 C119 H119 127.7 . . ?
C118 C119 H119 127.7 . . ?
C51 N51 C55 122.7(6) . . ?
C51 N51 C56 119.0(6) . . ?
C55 N51 C56 118.3(6) . . ?
N51 C51 H51 120.1 . . ?
C52 C51 N51 119.9(6) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(7) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(7) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.3(6) . . ?
C55 C54 H54 121.4 . . ?
N51 C55 C54 118.5(6) . . ?
N51 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N51 C56 H56A 110.0 . . ?
N51 C56 H56B 110.0 . . ?
H56A C56 H56B 108.3 . . ?
C57 C56 N51 108.6(9) . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C151 N151 C156 117.9(5) . . ?
C155 N151 C151 121.3(4) . . ?
C155 N151 C156 120.7(4) . . ?
N151 C151 H151 120.4 . . ?
N151 C151 C152 119.2(4) . . ?
C152 C151 H151 120.4 . . ?
C151 C152 H152 119.9 . . ?
C151 C152 C153 120.1(5) . . ?
C153 C152 H152 119.9 . . ?
C152 C153 H153 120.4 . . ?
C154 C153 C152 119.2(5) . . ?
C154 C153 H153 120.4 . . ?
C153 C154 H154 119.9 . . ?
C155 C154 C153 120.1(5) . . ?
C155 C154 H154 119.9 . . ?
N151 C155 C154 120.0(4) . . ?
N151 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
N151 C156 H15C 109.2 . . ?
N151 C156 H15D 109.2 . . ?
N151 C156 C157 112.1(4) . . ?
H15C C156 H15D 107.9 . . ?
C157 C156 H15C 109.2 . . ?
C157 C156 H15D 109.2 . . ?
C156 C157 H15E 109.5 . . ?
C156 C157 H15F 109.5 . . ?
C156 C157 H15G 109.5 . . ?
H15E C157 H15F 109.5 . . ?
H15E C157 H15G 109.5 . . ?
H15F C157 H15G 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 Cl11 0.88 2.49 3.263(3) 147.7 .
N6 H6 Cl11 0.88 2.42 3.263(4) 160.4 .
N7 H7 Cl1A 0.88 2.59 3.453(5) 167.8 .
N7 H7 Cl1B 0.88 2.55 3.331(7) 147.6 .
N8 H8 Cl1A 0.88 2.83 3.645(6) 155.7 .
N8 H8 Cl1B 0.88 2.22 3.056(8) 158.4 .
N8 H8 O1A 0.88 2.63 3.230(9) 126.5 .
N105 H105 Cl1A 0.88 2.46 3.289(4) 157.2 .
N105 H105 Cl1B 0.88 2.25 3.122(6) 170.5 .
N106 H106 Cl1B 0.88 2.79 3.566(7) 148.4 .
N106 H106 O1A 0.88 2.09 2.939(7) 162.7 .
N107 H107 Cl11 0.88 2.78 3.343(4) 122.9 2_665
N107 H107 Cl11 0.88 2.84 3.565(4) 140.8 .
N108 H108 Cl11 0.88 2.37 3.167(4) 151.1 .

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
N1 C1 C2 C3 -0.1(6) . . . . ?
N2 N3 N4 C7 -1.3(5) . . . . ?
N2 C6 C7 N4 -1.5(5) . . . . ?
N2 C6 C7 C8 175.0(4) . . . . ?
N3 N2 C5 N1 180.0(3) . . . . ?
N3 N2 C5 C4 0.9(5) . . . . ?
N3 N2 C6 C7 0.7(4) . . . . ?
N3 N4 C7 C6 1.8(5) . . . . ?
N3 N4 C7 C8 -175.2(4) . . . . ?
N4 C7 C8 N5 -111.1(4) . . . . ?
N6 C10 C11 C12 -69.7(5) . . . . ?
N8 C17 C18 N9 116.0(5) . . . . ?
N8 C17 C18 C19 -63.8(6) . . . . ?
N9 N10 N11 C1 177.1(4) . . . . ?
N9 N10 N11 C19 -0.2(5) . . . . ?
N9 C18 C19 N11 -0.4(5) . . . . ?
N10 N9 C18 C17 -179.5(4) . . . . ?
N10 N9 C18 C19 0.3(5) . . . . ?
N10 N11 C1 N1 -172.3(4) . . . . ?
N10 N11 C1 C2 5.0(6) . . . . ?
N10 N11 C19 C18 0.4(5) . . . . ?
N11 C1 C2 C3 -177.1(4) . . . . ?
C1 N1 C5 N2 -178.5(3) . . . . ?
C1 N1 C5 C4 0.5(6) . . . . ?
C1 N11 C19 C18 -176.6(4) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 N1 0.1(6) . . . . ?
C3 C4 C5 N2 179.1(4) . . . . ?
C5 N1 C1 N11 176.6(3) . . . . ?
C5 N1 C1 C2 -0.5(6) . . . . ?
C5 N2 N3 N4 178.8(3) . . . . ?
C5 N2 C6 C7 -177.5(4) . . . . ?
C6 N2 N3 N4 0.4(5) . . . . ?
C6 N2 C5 N1 -1.9(6) . . . . ?
C6 N2 C5 C4 178.9(4) . . . . ?
C6 C7 C8 N5 72.8(6) . . . . ?
C8 N5 C9 S2 11.8(5) . . . . ?
C8 N5 C9 N6 -166.9(3) . . . . ?
C9 N5 C8 C7 -96.3(5) . . . . ?
C9 N6 C10 C11 112.3(4) . . . . ?
C10 N6 C9 S2 3.7(6) . . . . ?
C10 N6 C9 N5 -177.6(4) . . . . ?
C10 C11 C12 C13 -78.7(5) . . . . ?
C11 C12 C13 C14 173.4(4) . . . . ?
C12 C13 C14 C15 174.7(4) . . . . ?
C13 C14 C15 N7 174.9(4) . . . . ?
C15 N7 C16 S1 -4.7(7) . . . . ?
C15 N7 C16 N8 175.9(4) . . . . ?
C16 N7 C15 C14 -88.7(6) . . . . ?
C16 N8 C17 C18 86.6(5) . . . . ?
C17 N8 C16 S1 6.3(6) . . . . ?
C17 N8 C16 N7 -174.4(4) . . . . ?
C17 C18 C19 N11 179.4(4) . . . . ?
C18 N9 N10 N11 0.0(5) . . . . ?
C19 N11 C1 N1 4.5(6) . . . . ?
C19 N11 C1 C2 -178.2(4) . . . . ?
N101 C101 C102 C103 0.0(6) . . . . ?
N102 N103 N104 C107 0.9(5) . . . . ?
N102 C106 C107 N104 1.8(5) . . . . ?
N102 C106 C107 C108 -176.8(4) . . . . ?
N103 N102 C105 N101 -170.9(3) . . . . ?
N103 N102 C105 C104 9.0(5) . . . . ?
N103 N102 C106 C107 -1.3(4) . . . . ?
N103 N104 C107 C106 -1.8(5) . . . . ?
N103 N104 C107 C108 177.0(4) . . . . ?
N104 C107 C108 N105 94.3(5) . . . . ?
N106 C110 C111 C112 70.7(5) . . . . ?
N108 C117 C118 N109 -150.5(4) . . . . ?
N108 C117 C118 C119 29.1(6) . . . . ?
N109 N110 N111 C101 -179.4(3) . . . . ?
N109 N110 N111 C119 -0.4(4) . . . . ?
N109 C118 C119 N111 0.9(4) . . . . ?
N110 N109 C118 C117 178.5(4) . . . . ?
N110 N109 C118 C119 -1.2(5) . . . . ?
N110 N111 C101 N101 -153.3(4) . . . . ?
N110 N111 C101 C102 28.6(5) . . . . ?
N110 N111 C119 C118 -0.4(4) . . . . ?
N111 C101 C102 C103 177.8(4) . . . . ?
C101 N101 C105 N102 -179.5(3) . . . . ?
C101 N101 C105 C104 0.6(6) . . . . ?
C101 N111 C119 C118 178.6(4) . . . . ?
C101 C102 C103 C104 0.3(6) . . . . ?
C102 C103 C104 C105 -0.2(6) . . . . ?
C103 C104 C105 N101 -0.3(6) . . . . ?
C103 C104 C105 N102 179.8(4) . . . . ?
C105 N101 C101 N111 -178.4(3) . . . . ?
C105 N101 C101 C102 -0.4(6) . . . . ?
C105 N102 N103 N104 -177.9(3) . . . . ?
C105 N102 C106 C107 176.6(4) . . . . ?
C106 N102 N103 N104 0.2(5) . . . . ?
C106 N102 C105 N101 11.4(6) . . . . ?
C106 N102 C105 C104 -168.7(4) . . . . ?
C106 C107 C108 N105 -87.2(6) . . . . ?
C108 N105 C109 S101 -4.4(5) . . . . ?
C108 N105 C109 N106 174.4(4) . . . . ?
C109 N105 C108 C107 90.3(5) . . . . ?
C109 N106 C110 C111 -111.2(5) . . . . ?
C110 N106 C109 S101 -1.7(6) . . . . ?
C110 N106 C109 N105 179.5(4) . . . . ?
C110 C111 C112 C113 79.5(5) . . . . ?
C111 C112 C113 C114 -171.5(4) . . . . ?
C112 C113 C114 C115 -176.1(4) . . . . ?
C113 C114 C115 N107 -176.2(4) . . . . ?
C115 N107 C116 S102 7.4(6) . . . . ?
C115 N107 C116 N108 -174.8(4) . . . . ?
C116 N107 C115 C114 88.2(5) . . . . ?
C116 N108 C117 C118 -82.2(5) . . . . ?
C117 N108 C116 S102 -7.7(6) . . . . ?
C117 N108 C116 N107 174.4(4) . . . . ?
C117 C118 C119 N111 -178.8(4) . . . . ?
C118 N109 N110 N111 0.9(4) . . . . ?
C119 N111 C101 N101 27.8(6) . . . . ?
C119 N111 C101 C102 -150.2(4) . . . . ?
N51 C51 C52 C53 0.5(10) . . . . ?
C51 N51 C55 C54 3.6(9) . . . . ?
C51 N51 C56 C57 74.6(10) . . . . ?
C51 C52 C53 C54 1.5(9) . . . . ?
C52 C53 C54 C55 -1.0(8) . . . . ?
C53 C54 C55 N51 -1.5(8) . . . . ?
C55 N51 C51 C52 -3.1(10) . . . . ?
C55 N51 C56 C57 -105.6(8) . . . . ?
C56 N51 C51 C52 176.6(7) . . . . ?
C56 N51 C55 C54 -176.2(6) . . . . ?
N151 C151 C152 C153 1.6(7) . . . . ?
C151 N151 C155 C154 -1.9(6) . . . . ?
C151 N151 C156 C157 88.8(6) . . . . ?
C151 C152 C153 C154 -1.6(7) . . . . ?
C152 C153 C154 C155 -0.2(7) . . . . ?
C153 C154 C155 N151 1.9(6) . . . . ?
C155 N151 C151 C152 0.2(6) . . . . ?
C155 N151 C156 C157 -89.1(6) . . . . ?
C156 N151 C151 C152 -177.8(4) . . . . ?
C156 N151 C155 C154 176.0(4) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_database_code_depnum_ccdc_archive 'CCDC 1029619'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2[6a_(C6H11N2+)_(Cl-)]
_audit_creation_date             2013-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl, C19 H25 N11 S2, C6 H11 N2'
_chemical_formula_sum            'C25 H36 Cl N13 S2'
_chemical_formula_weight         618.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1456(7)
_cell_length_b                   15.6738(11)
_cell_length_c                   19.0361(13)
_cell_angle_alpha                91.480(5)
_cell_angle_beta                 97.780(5)
_cell_angle_gamma                94.128(5)
_cell_volume                     2989.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.4
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38182
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8940
_reflns_number_total             13640
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13640
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0797
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²+3.3740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2484
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2A-N7A
 2.702 with sigma of 0.04
 S2A-N8A
 2.649 with sigma of 0.04
 N108-C116 \\sim N108-C216
 with sigma of 0.02
 N107-C116 \\sim N207-C216
 with sigma of 0.02
 N107-C115 \\sim N207-C215
 with sigma of 0.02
 C115-C114 \\sim C214-C215
 with sigma of 0.02
 C114-C113 \\sim C213-C214
 with sigma of 0.02
 C113-C112 \\sim C212-C213
 with sigma of 0.02
 C112-C111 \\sim C211-C212
 with sigma of 0.02
 C111-C110 \\sim C210-C211
 with sigma of 0.02
 N106-C110 \\sim N206-C210
 with sigma of 0.02
 N106-C109 \\sim N206-C209
 with sigma of 0.02
 N8-C16 \\sim N8A-C16A
 with sigma of 0.02
 N7-C16 \\sim N7A-C16A
 with sigma of 0.02
 N7-C15 \\sim N7A-C15
 with sigma of 0.02
 N8-C17 \\sim N8A-C17
 with sigma of 0.02
3. Restrained angles
 S2A-C16A-N8
 fixed at 120 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(S102) = Uanis(S202)
Uanis(C116) = Uanis(C216)
Uanis(C109) = Uanis(C209)
Uanis(S101) = Uanis(S201)
Uanis(N107) = Uanis(N207)
Uanis(C115) = Uanis(C215)
Uanis(C114) = Uanis(C214)
Uanis(C113) = Uanis(C213)
Uanis(C112) = Uanis(C212)
Uanis(C111) = Uanis(C211)
Uanis(C110) = Uanis(C210)
Uanis(N106) = Uanis(N206)
Uanis(S2) = Uanis(S2A)
Uanis(C16) = Uanis(C16A)
Uanis(N7) = Uanis(N7A)
Uanis(N8) = Uanis(N8A)
5. Same fragment restrains
{S2, C16, N7}
as
{S2A, C16A, N7A}
6. Others
 Sof(S201)=Sof(S202)=Sof(H10A)=Sof(H10B)=Sof(N206)=Sof(H206)=Sof(N207)=
 Sof(H207)=Sof(C209)=Sof(C210)=Sof(H21A)=Sof(H21B)=Sof(C211)=Sof(H21C)=
 Sof(H21D)=Sof(C212)=Sof(H21E)=Sof(H21F)=Sof(C213)=Sof(H21G)=Sof(H21H)=
 Sof(C214)=Sof(H21I)=Sof(H21J)=Sof(C215)=Sof(H21K)=Sof(H21L)=Sof(C216)=1-FVAR(1)
 Sof(S101)=Sof(S102)=Sof(H105)=Sof(N106)=Sof(H106)=Sof(N107)=Sof(H107)=
 Sof(H108)=Sof(C109)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)=
 Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(C113)=Sof(H11G)=Sof(H11H)=
 Sof(C114)=Sof(H11I)=Sof(H11J)=Sof(C115)=Sof(H11K)=Sof(H11L)=Sof(C116)=FVAR(1)
 Sof(S2A)=Sof(C16A)=Sof(N7A)=Sof(H7A)=Sof(N8A)=Sof(H8A)=Sof(H15C)=Sof(H15D)=
 Sof(H17C)=Sof(H17D)=1-FVAR(2)
 Sof(S2)=Sof(C16)=Sof(N7)=Sof(H7)=Sof(N8)=Sof(H8)=Sof(H15A)=Sof(H15B)=
 Sof(H17A)=Sof(H17B)=FVAR(2)
7.a Riding coordinates:
 N105(H10A), N108(H10B)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8B,H8C), C10(H10F,H10G), C11(H11O,H11P), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,H17B), C17(H17C,H17D),
  C108(H10D,H10E), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,
 H11H), C114(H11I,H11J), C115(H11K,H11L), C117(H11M,H11N), C210(H21A,H21B),
 C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,H21J), C215(H21K,
 H21L), C54(H54A,H54B), C154(H15E,H15F)
7.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N7A(H7A), N5(H5), N6(H6), N8(H8), N8A(H8A), C2(H2), C3(H3), C4(H4),
 C6(H6A), C19(H19), N105(H105), N106(H106), N107(H107), N108(H108), N206(H206),
 N207(H207), C102(H102), C103(H103), C104(H104), C106(H10C), C119(H119),
 C51(H51), C52(H52), C53(H53), C151(H151), C152(H152), C153(H153)
7.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C155(H15G,H15H,H15I), C156(H15J,
 H15K,H15L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.36724(9) 0.88451(5) 0.24661(5) 0.0398(2) Uani 1 1 d . . . . .
Cl11 Cl -0.13044(9) 0.87228(6) 0.24481(5) 0.0406(2) Uani 1 1 d . . . . .
S1 S 0.43529(11) 1.22966(6) 0.32429(6) 0.0560(3) Uani 1 1 d . . . . .
S2 S 0.52103(13) 0.56173(8) 0.31939(8) 0.0528(4) Uani 0.872(3) 1 d D . P A 1
C16 C 0.4817(4) 0.6610(3) 0.2941(3) 0.0399(10) Uani 0.872(3) 1 d D . P A 1
N7 N 0.5538(4) 0.7336(3) 0.3183(2) 0.0454(11) Uani 0.872(3) 1 d D . P A 1
H7 H 0.5222 0.7816 0.3030 0.055 Uiso 0.872(3) 1 calc R U P A 1
S2A S 0.5040(9) 0.5778(5) 0.3664(6) 0.0528(4) Uani 0.128(3) 1 d D . P A 2
C16A C 0.459(3) 0.6711(12) 0.3287(14) 0.0399(10) Uani 0.128(3) 1 d D . P A 2
N7A N 0.5356(18) 0.7441(13) 0.3417(17) 0.0454(11) Uani 0.128(3) 1 d D . P A 2
H7A H 0.5005 0.7934 0.3349 0.055 Uiso 0.128(3) 1 calc R U P A 2
N1 N 0.0081(3) 0.84976(19) 0.09430(15) 0.0347(6) Uani 1 1 d . . . . .
N2 N -0.0001(3) 0.99474(18) 0.09798(15) 0.0346(6) Uani 1 1 d . . . . .
N3 N -0.0504(3) 1.06958(19) 0.07834(16) 0.0365(7) Uani 1 1 d . . . . .
N4 N 0.0291(3) 1.13100(19) 0.11197(16) 0.0374(7) Uani 1 1 d . . . . .
N5 N 0.3307(3) 1.09708(19) 0.23856(16) 0.0381(7) Uani 1 1 d . . . . .
H5 H 0.3250 1.0420 0.2272 0.046 Uiso 1 1 calc R U . . .
N6 N 0.5102(3) 1.0698(2) 0.31703(19) 0.0511(9) Uani 1 1 d . . . . .
H6 H 0.5025 1.0194 0.2948 0.061 Uiso 1 1 calc R U . . .
N8 N 0.3743(6) 0.6730(3) 0.2460(2) 0.0419(12) Uani 0.872(3) 1 d D . P A 1
H8 H 0.3565 0.7255 0.2348 0.050 Uiso 0.872(3) 1 calc R U P A 1
N8A N 0.371(5) 0.6630(17) 0.2658(18) 0.0419(12) Uani 0.128(3) 1 d D . P A 2
H8A H 0.3582 0.7151 0.2513 0.050 Uiso 0.128(3) 1 calc R U P A 2
N9 N 0.0914(4) 0.5802(2) 0.1182(2) 0.0627(11) Uani 1 1 d . . . . .
N10 N 0.0026(4) 0.6241(2) 0.0814(2) 0.0582(10) Uani 1 1 d . . . . .
N11 N 0.0304(3) 0.70626(19) 0.10394(17) 0.0393(7) Uani 1 1 d . . . . .
C1 C -0.0471(3) 0.7721(2) 0.0749(2) 0.0374(8) Uani 1 1 d . . . . .
C2 C -0.1687(3) 0.7545(3) 0.0333(2) 0.0410(8) Uani 1 1 d . . . . .
H2 H -0.2039 0.6974 0.0213 0.049 Uiso 1 1 calc R U . . .
C3 C -0.2371(3) 0.8240(3) 0.00986(19) 0.0408(8) Uani 1 1 d . . . . .
H3 H -0.3202 0.8152 -0.0201 0.049 Uiso 1 1 calc R U . . .
C4 C -0.1847(3) 0.9058(2) 0.02999(19) 0.0373(8) Uani 1 1 d . . . . .
H4 H -0.2307 0.9545 0.0154 0.045 Uiso 1 1 calc R U . . .
C5 C -0.0625(3) 0.9141(2) 0.07222(18) 0.0337(7) Uani 1 1 d . . . . .
C6 C 0.1130(3) 1.0089(2) 0.14519(19) 0.0354(8) Uani 1 1 d . . . . .
H6A H 0.1674 0.9676 0.1672 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1310(3) 1.0953(2) 0.15385(18) 0.0345(7) Uani 1 1 d . . . . .
C8 C 0.2374(3) 1.1501(2) 0.1990(2) 0.0378(8) Uani 1 1 d . . . . .
H8B H 0.2854 1.1884 0.1688 0.045 Uiso 1 1 calc R U . . .
H8C H 0.1967 1.1862 0.2324 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4256(4) 1.1271(2) 0.2915(2) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.6137(5) 1.0834(3) 0.3781(2) 0.0559(12) Uani 1 1 d . . . . .
H10F H 0.6055 1.1389 0.4026 0.067 Uiso 1 1 calc R U . . .
H10G H 0.7029 1.0846 0.3624 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5978(5) 1.0117(3) 0.4278(2) 0.0645(13) Uani 1 1 d . . . . .
H11O H 0.5018 1.0020 0.4322 0.077 Uiso 1 1 calc R U . . .
H11P H 0.6446 1.0308 0.4752 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6476(4) 0.9267(3) 0.4084(2) 0.0525(11) Uani 1 1 d . . . . .
H12A H 0.6221 0.9148 0.3568 0.063 Uiso 1 1 calc R U . . .
H12B H 0.7463 0.9312 0.4181 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5944(5) 0.8524(4) 0.4478(2) 0.0662(13) Uani 1 1 d . . . . .
H13A H 0.6005 0.8700 0.4986 0.079 Uiso 1 1 calc R U . . .
H13B H 0.4988 0.8395 0.4295 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6649(5) 0.7717(3) 0.4425(2) 0.0587(12) Uani 1 1 d . . . . .
H14A H 0.6155 0.7253 0.4646 0.070 Uiso 1 1 calc R U . . .
H14B H 0.7550 0.7809 0.4702 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6796(4) 0.7423(3) 0.3675(2) 0.0548(11) Uani 1 1 d D . . . .
H15A H 0.7427 0.7838 0.3484 0.066 Uiso 0.872(3) 1 calc R U P A 1
H15B H 0.7192 0.6864 0.3694 0.066 Uiso 0.872(3) 1 calc R U P A 1
H15C H 0.7360 0.7834 0.3437 0.066 Uiso 0.128(3) 1 calc R U P A 2
H15D H 0.7116 0.6843 0.3650 0.066 Uiso 0.128(3) 1 calc R U P A 2
C17 C 0.2881(4) 0.6019(3) 0.2124(3) 0.0522(11) Uani 1 1 d D . . . .
H17A H 0.2518 0.5671 0.2491 0.063 Uiso 0.872(3) 1 calc R U P A 1
H17B H 0.3398 0.5650 0.1852 0.063 Uiso 0.872(3) 1 calc R U P A 1
H17C H 0.3492 0.5767 0.1827 0.063 Uiso 0.128(3) 1 calc R U P A 2
H17D H 0.2500 0.5546 0.2388 0.063 Uiso 0.128(3) 1 calc R U P A 2
C18 C 0.1759(4) 0.6346(2) 0.1636(2) 0.0478(10) Uani 1 1 d . . . . .
C19 C 0.1378(4) 0.7157(2) 0.1550(2) 0.0411(8) Uani 1 1 d . . . . .
H19 H 0.1774 0.7670 0.1791 0.049 Uiso 1 1 calc R U . . .
S101 S -0.06311(14) 1.22504(8) 0.29431(8) 0.0438(3) Uani 0.876(3) 1 d . . P B 1
S102 S 0.03756(15) 0.56281(9) 0.34167(11) 0.0640(5) Uani 0.876(3) 1 d . . P B 1
S201 S -0.0897(12) 1.2259(7) 0.3192(7) 0.0438(3) Uani 0.124(3) 1 d . . P B 2
S202 S -0.0020(12) 0.5755(7) 0.3815(8) 0.0640(5) Uani 0.124(3) 1 d . . P B 2
N101 N -0.4886(3) 0.8179(2) 0.09722(16) 0.0388(7) Uani 1 1 d . . . . .
N102 N -0.5091(3) 0.9623(2) 0.09705(16) 0.0403(7) Uani 1 1 d . . . . .
N103 N -0.5655(3) 1.0344(2) 0.07484(18) 0.0459(8) Uani 1 1 d . . . . .
N104 N -0.4892(3) 1.0995(2) 0.10551(18) 0.0447(8) Uani 1 1 d . . . . .
N105 N -0.1795(3) 1.08152(19) 0.22995(16) 0.0384(7) Uani 1 1 d . . . . .
H105 H -0.1861 1.0254 0.2242 0.046 Uiso 0.876(3) 1 calc R U P B 1
H10A H -0.2158 1.0307 0.2383 0.046 Uiso 0.124(3) 1 d R U P B 2
N106 N 0.0038(5) 1.0636(3) 0.30788(18) 0.0353(10) Uani 0.876(3) 1 d D . P B 1
H106 H -0.0017 1.0112 0.2893 0.042 Uiso 0.876(3) 1 calc R U P B 1
N107 N 0.0655(3) 0.7333(2) 0.32506(19) 0.0407(8) Uani 0.876(3) 1 d D . P B 1
H107 H 0.0311 0.7793 0.3073 0.049 Uiso 0.876(3) 1 calc R U P B 1
N108 N -0.1062(3) 0.6609(2) 0.2550(2) 0.0494(9) Uani 1 1 d D . . . .
H108 H -0.1293 0.7117 0.2416 0.059 Uiso 0.876(3) 1 calc R U P B 1
H10B H -0.1504 0.7066 0.2458 0.059 Uiso 0.124(3) 1 d R U P B 2
N109 N -0.3624(4) 0.5562(2) 0.1191(2) 0.0618(10) Uani 1 1 d . . . . .
N110 N -0.4562(4) 0.5954(2) 0.0803(2) 0.0559(9) Uani 1 1 d . . . . .
N111 N -0.4475(3) 0.6768(2) 0.10599(17) 0.0444(8) Uani 1 1 d . . . . .
N206 N -0.012(4) 1.065(3) 0.3300(17) 0.0353(10) Uani 0.124(3) 1 d D . P B 2
H206 H -0.0407 1.0109 0.3266 0.042 Uiso 0.124(3) 1 calc R U P B 2
N207 N -0.011(2) 0.7367(14) 0.3703(11) 0.0407(8) Uani 0.124(3) 1 d D . P B 2
H207 H -0.0282 0.7839 0.3479 0.049 Uiso 0.124(3) 1 calc R U P B 2
C101 C -0.5325(4) 0.7390(3) 0.0767(2) 0.0431(9) Uani 1 1 d . . . . .
C102 C -0.6501(4) 0.7159(3) 0.0315(2) 0.0506(10) Uani 1 1 d . . . . .
H102 H -0.6766 0.6579 0.0174 0.061 Uiso 1 1 calc R U . . .
C103 C -0.7262(4) 0.7819(3) 0.0083(2) 0.0556(12) Uani 1 1 d . . . . .
H103 H -0.8075 0.7697 -0.0226 0.067 Uiso 1 1 calc R U . . .
C104 C -0.6851(4) 0.8652(3) 0.0295(2) 0.0494(10) Uani 1 1 d . . . . .
H104 H -0.7375 0.9110 0.0146 0.059 Uiso 1 1 calc R U . . .
C105 C -0.5640(3) 0.8799(3) 0.07356(19) 0.0402(8) Uani 1 1 d . . . . .
C106 C -0.3943(3) 0.9825(2) 0.1428(2) 0.0400(8) Uani 1 1 d . . . . .
H10C H -0.3359 0.9442 0.1662 0.048 Uiso 1 1 calc R U . . .
C107 C -0.3822(3) 1.0688(3) 0.1475(2) 0.0401(8) Uani 1 1 d . . . . .
C108 C -0.2780(4) 1.1295(2) 0.1888(2) 0.0420(9) Uani 1 1 d . . . . .
H10D H -0.2341 1.1665 0.1559 0.050 Uiso 1 1 calc R U . . .
H10E H -0.3198 1.1667 0.2208 0.050 Uiso 1 1 calc R U . . .
C109 C -0.0791(6) 1.1182(4) 0.2764(2) 0.0333(12) Uani 0.876(3) 1 d D . P B 1
C110 C 0.1020(12) 1.0835(5) 0.3701(11) 0.0471(14) Uani 0.876(3) 1 d D . P B 1
H11A H 0.0876 1.1400 0.3910 0.057 Uiso 0.876(3) 1 calc R U P B 1
H11B H 0.1926 1.0866 0.3561 0.057 Uiso 0.876(3) 1 calc R U P B 1
C111 C 0.0912(5) 1.0154(3) 0.4251(2) 0.0463(11) Uani 0.876(3) 1 d D . P B 1
H11C H -0.0038 1.0045 0.4314 0.056 Uiso 0.876(3) 1 calc R U P B 1
H11D H 0.1402 1.0380 0.4711 0.056 Uiso 0.876(3) 1 calc R U P B 1
C112 C 0.1455(12) 0.9303(4) 0.4063(6) 0.0405(17) Uani 0.876(3) 1 d D . P B 1
H11E H 0.1179 0.9160 0.3552 0.049 Uiso 0.876(3) 1 calc R U P B 1
H11F H 0.2442 0.9365 0.4148 0.049 Uiso 0.876(3) 1 calc R U P B 1
C113 C 0.0955(5) 0.8573(3) 0.4498(2) 0.0478(11) Uani 0.876(3) 1 d D . P B 1
H11G H 0.1001 0.8784 0.4996 0.057 Uiso 0.876(3) 1 calc R U P B 1
H11H H 0.0004 0.8415 0.4318 0.057 Uiso 0.876(3) 1 calc R U P B 1
C114 C 0.1713(6) 0.7770(5) 0.4490(4) 0.0448(16) Uani 0.876(3) 1 d D . P B 1
H11I H 0.1227 0.7308 0.4718 0.054 Uiso 0.876(3) 1 calc R U P B 1
H11J H 0.2603 0.7888 0.4775 0.054 Uiso 0.876(3) 1 calc R U P B 1
C115 C 0.1896(4) 0.7459(3) 0.3737(2) 0.0423(10) Uani 0.876(3) 1 d D . P B 1
H11K H 0.2504 0.7883 0.3539 0.051 Uiso 0.876(3) 1 calc R U P B 1
H11L H 0.2328 0.6913 0.3769 0.051 Uiso 0.876(3) 1 calc R U P B 1
C116 C -0.0013(4) 0.6569(3) 0.3049(3) 0.0453(11) Uani 0.876(3) 1 d D . P B 1
C117 C -0.1841(4) 0.5860(3) 0.2218(3) 0.0549(11) Uani 1 1 d . . . . .
H11M H -0.2226 0.5520 0.2583 0.066 Uiso 1 1 calc R U . . .
H11N H -0.1261 0.5497 0.1981 0.066 Uiso 1 1 calc R U . . .
C118 C -0.2937(4) 0.6134(3) 0.1685(2) 0.0501(10) Uani 1 1 d . . . . .
C119 C -0.3466(4) 0.6906(3) 0.1607(2) 0.0457(9) Uani 1 1 d . . . . .
H119 H -0.3193 0.7424 0.1875 0.055 Uiso 1 1 calc R U . . .
C209 C -0.090(5) 1.121(3) 0.296(2) 0.0333(12) Uani 0.124(3) 1 d D . P B 2
C210 C 0.117(9) 1.088(3) 0.372(8) 0.0471(14) Uani 0.124(3) 1 d D . P B 2
H21A H 0.1037 1.1083 0.4202 0.057 Uiso 0.124(3) 1 calc R U P B 2
H21B H 0.1646 1.1350 0.3497 0.057 Uiso 0.124(3) 1 calc R U P B 2
C211 C 0.200(3) 1.010(2) 0.3776(16) 0.0463(11) Uani 0.124(3) 1 d D . P B 2
H21C H 0.2901 1.0289 0.4022 0.056 Uiso 0.124(3) 1 calc R U P B 2
H21D H 0.2097 0.9901 0.3291 0.056 Uiso 0.124(3) 1 calc R U P B 2
C212 C 0.142(9) 0.935(3) 0.417(6) 0.0405(17) Uani 0.124(3) 1 d D . P B 2
H21E H 0.1502 0.9492 0.4684 0.049 Uiso 0.124(3) 1 calc R U P B 2
H21F H 0.0471 0.9207 0.3984 0.049 Uiso 0.124(3) 1 calc R U P B 2
C213 C 0.227(3) 0.861(2) 0.4026(17) 0.0478(11) Uani 0.124(3) 1 d D . P B 2
H21G H 0.2165 0.8500 0.3507 0.057 Uiso 0.124(3) 1 calc R U P B 2
H21H H 0.3215 0.8804 0.4182 0.057 Uiso 0.124(3) 1 calc R U P B 2
C214 C 0.196(4) 0.778(3) 0.437(4) 0.0448(16) Uani 0.124(3) 1 d D . P B 2
H21I H 0.2478 0.7798 0.4854 0.054 Uiso 0.124(3) 1 calc R U P B 2
H21J H 0.2283 0.7309 0.4098 0.054 Uiso 0.124(3) 1 calc R U P B 2
C215 C 0.049(3) 0.754(2) 0.4442(13) 0.0423(10) Uani 0.124(3) 1 d D . P B 2
H21K H 0.0392 0.7034 0.4732 0.051 Uiso 0.124(3) 1 calc R U P B 2
H21L H 0.0092 0.8027 0.4658 0.051 Uiso 0.124(3) 1 calc R U P B 2
C216 C -0.049(4) 0.6645(18) 0.3276(11) 0.0453(11) Uani 0.124(3) 1 d D . P B 2
N51 N 0.2139(5) 0.3893(2) 0.1492(2) 0.0670(11) Uani 1 1 d . . . . .
N52 N 0.4228(5) 0.3764(3) 0.1461(3) 0.0795(15) Uani 1 1 d . . . . .
C51 C 0.3249(7) 0.3634(3) 0.1835(3) 0.0774(17) Uani 1 1 d . . . . .
H51 H 0.3325 0.3388 0.2288 0.093 Uiso 1 1 calc R U . . .
C52 C 0.2435(6) 0.4213(3) 0.0859(3) 0.0603(12) Uani 1 1 d . . . . .
H52 H 0.1831 0.4439 0.0498 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3736(6) 0.4142(3) 0.0850(3) 0.0623(13) Uani 1 1 d . . . . .
H53 H 0.4233 0.4323 0.0485 0.075 Uiso 1 1 calc R U . . .
C54 C 0.0885(7) 0.3854(4) 0.1772(4) 0.093(2) Uani 1 1 d . . . . .
H54A H 0.0926 0.3458 0.2170 0.112 Uiso 1 1 calc R U . . .
H54B H 0.0740 0.4429 0.1961 0.112 Uiso 1 1 calc R U . . .
C55 C -0.0208(7) 0.3575(5) 0.1253(4) 0.102(2) Uani 1 1 d . . . . .
H55A H -0.1043 0.3618 0.1452 0.154 Uiso 1 1 calc R U . . .
H55B H -0.0128 0.2978 0.1108 0.154 Uiso 1 1 calc R U . . .
H55C H -0.0208 0.3934 0.0839 0.154 Uiso 1 1 calc R U . . .
C56 C 0.5681(6) 0.3451(5) 0.1592(4) 0.116(3) Uani 1 1 d . . . . .
H56A H 0.5649 0.2840 0.1463 0.174 Uiso 1 1 calc R U . . .
H56B H 0.6044 0.3544 0.2094 0.174 Uiso 1 1 calc R U . . .
H56C H 0.6253 0.3774 0.1300 0.174 Uiso 1 1 calc R U . . .
N151 N 0.2797(5) 0.4963(2) 0.4859(3) 0.0724(13) Uani 1 1 d . . . . .
N152 N 0.2837(5) 0.5820(3) 0.5779(2) 0.0638(11) Uani 1 1 d . . . . .
C151 C 0.2265(6) 0.5066(3) 0.5447(3) 0.0706(15) Uani 1 1 d . . . . .
H151 H 0.1607 0.4690 0.5611 0.085 Uiso 1 1 calc R U . . .
C152 C 0.3709(7) 0.5650(4) 0.4808(3) 0.0838(18) Uani 1 1 d . . . . .
H152 H 0.4235 0.5738 0.4436 0.101 Uiso 1 1 calc R U . . .
C153 C 0.3718(5) 0.6185(3) 0.5397(3) 0.0662(14) Uani 1 1 d . . . . .
H153 H 0.4246 0.6708 0.5508 0.079 Uiso 1 1 calc R U . . .
C154 C 0.2426(7) 0.4228(3) 0.4347(3) 0.0822(19) Uani 1 1 d . . . . .
H15E H 0.2299 0.4443 0.3860 0.099 Uiso 1 1 calc R U . . .
H15F H 0.3167 0.3847 0.4380 0.099 Uiso 1 1 calc R U . . .
C155 C 0.1236(7) 0.3745(3) 0.4469(4) 0.105(3) Uani 1 1 d . . . . .
H15G H 0.1125 0.3213 0.4178 0.157 Uiso 1 1 calc R U . . .
H15H H 0.0467 0.4081 0.4342 0.157 Uiso 1 1 calc R U . . .
H15I H 0.1299 0.3608 0.4971 0.157 Uiso 1 1 calc R U . . .
C156 C 0.2530(6) 0.6158(4) 0.6448(4) 0.093(2) Uani 1 1 d . . . . .
H15J H 0.1789 0.5802 0.6597 0.140 Uiso 1 1 calc R U . . .
H15K H 0.2276 0.6746 0.6391 0.140 Uiso 1 1 calc R U . . .
H15L H 0.3316 0.6153 0.6809 0.140 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
S1 C9 1.700(4) . ?
S2 C16 1.700(4) . ?
C16 N7 1.343(6) . ?
C16 N8 1.352(6) . ?
N7 H7 0.8800 . ?
N7 C15 1.474(5) . ?
S2A C16A 1.709(16) . ?
C16A N7A 1.336(18) . ?
C16A N8A 1.391(18) . ?
N7A H7A 0.8800 . ?
N7A C15 1.480(17) . ?
N1 C1 1.324(5) . ?
N1 C5 1.323(4) . ?
N2 N3 1.354(4) . ?
N2 C5 1.417(4) . ?
N2 C6 1.359(4) . ?
N3 N4 1.305(4) . ?
N4 C7 1.378(4) . ?
N5 H5 0.8800 . ?
N5 C8 1.451(4) . ?
N5 C9 1.346(4) . ?
N6 H6 0.8800 . ?
N6 C9 1.341(5) . ?
N6 C10 1.458(4) . ?
N8 H8 0.8800 . ?
N8 C17 1.445(6) . ?
N8A H8A 0.8800 . ?
N8A C17 1.502(18) . ?
N9 N10 1.312(5) . ?
N9 C18 1.366(5) . ?
N10 N11 1.345(4) . ?
N11 C1 1.421(5) . ?
N11 C19 1.356(5) . ?
C1 C2 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.356(5) . ?
C7 C8 1.490(5) . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C10 H10F 0.9900 . ?
C10 H10G 0.9900 . ?
C10 C11 1.500(7) . ?
C11 H11O 0.9900 . ?
C11 H11P 0.9900 . ?
C11 C12 1.513(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.498(5) . ?
C18 C19 1.363(5) . ?
C19 H19 0.9500 . ?
S101 C109 1.692(6) . ?
S102 C116 1.698(4) . ?
S201 C209 1.69(5) . ?
S202 C216 1.81(3) . ?
N101 C101 1.315(5) . ?
N101 C105 1.330(5) . ?
N102 N103 1.356(4) . ?
N102 C105 1.405(5) . ?
N102 C106 1.369(4) . ?
N103 N104 1.309(5) . ?
N104 C107 1.381(4) . ?
N105 H105 0.8800 . ?
N105 H10A 0.8800 . ?
N105 C108 1.451(4) . ?
N105 C109 1.340(7) . ?
N105 C209 1.54(5) . ?
N106 H106 0.8800 . ?
N106 C109 1.339(5) . ?
N106 C110 1.453(9) . ?
N107 H107 0.8800 . ?
N107 C115 1.456(5) . ?
N107 C116 1.353(6) . ?
N108 H108 0.8800 . ?
N108 H10B 0.8801 . ?
N108 C116 1.333(5) . ?
N108 C117 1.448(5) . ?
N108 C216 1.423(18) . ?
N109 N110 1.321(5) . ?
N109 C118 1.365(5) . ?
N110 N111 1.347(5) . ?
N111 C101 1.423(5) . ?
N111 C119 1.359(5) . ?
N206 H206 0.8800 . ?
N206 C209 1.342(19) . ?
N206 C210 1.45(2) . ?
N207 H207 0.8800 . ?
N207 C215 1.468(18) . ?
N207 C216 1.375(18) . ?
C101 C102 1.392(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.382(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.374(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.392(5) . ?
C106 H10C 0.9500 . ?
C106 C107 1.350(5) . ?
C107 C108 1.494(5) . ?
C108 H10D 0.9900 . ?
C108 H10E 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.522(19) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.532(7) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.529(8) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.521(7) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.542(9) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C117 H11N 0.9900 . ?
C117 C118 1.496(6) . ?
C118 C119 1.362(6) . ?
C119 H119 0.9500 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C211 1.53(3) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.53(2) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C212 C213 1.53(2) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.52(2) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 C215 1.53(2) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
N51 C51 1.319(7) . ?
N51 C52 1.380(6) . ?
N51 C54 1.442(8) . ?
N52 C51 1.306(8) . ?
N52 C53 1.369(6) . ?
N52 C56 1.578(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.334(7) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.417(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N151 C151 1.317(8) . ?
N151 C152 1.383(8) . ?
N151 C154 1.483(7) . ?
N152 C151 1.376(7) . ?
N152 C153 1.334(7) . ?
N152 C156 1.448(7) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C152 C153 1.381(8) . ?
C153 H153 0.9500 . ?
C154 H15E 0.9900 . ?
C154 H15F 0.9900 . ?
C154 C155 1.428(10) . ?
C155 H15G 0.9800 . ?
C155 H15H 0.9800 . ?
C155 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C156 H15K 0.9800 . ?
C156 H15L 0.9800 . ?

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
N7 C16 S2 124.0(3) . . ?
N7 C16 N8 114.1(4) . . ?
N8 C16 S2 121.9(4) . . ?
C16 N7 H7 116.2 . . ?
C16 N7 C15 127.6(4) . . ?
C15 N7 H7 116.2 . . ?
N7A C16A S2A 121.6(16) . . ?
N7A C16A N8A 118(2) . . ?
N8A C16A S2A 116.4(19) . . ?
C16A N7A H7A 119.9 . . ?
C16A N7A C15 120.2(18) . . ?
C15 N7A H7A 119.9 . . ?
C5 N1 C1 115.8(3) . . ?
N3 N2 C5 122.5(3) . . ?
N3 N2 C6 110.8(3) . . ?
C6 N2 C5 126.6(3) . . ?
N4 N3 N2 107.1(2) . . ?
N3 N4 C7 108.8(3) . . ?
C8 N5 H5 118.0 . . ?
C9 N5 H5 118.0 . . ?
C9 N5 C8 123.9(3) . . ?
C9 N6 H6 117.0 . . ?
C9 N6 C10 126.0(3) . . ?
C10 N6 H6 117.0 . . ?
C16 N8 H8 119.1 . . ?
C16 N8 C17 121.7(4) . . ?
C17 N8 H8 119.1 . . ?
C16A N8A H8A 107.2 . . ?
C16A N8A C17 146(2) . . ?
C17 N8A H8A 107.2 . . ?
N10 N9 C18 109.2(3) . . ?
N9 N10 N11 106.3(3) . . ?
N10 N11 C1 121.4(3) . . ?
N10 N11 C19 111.8(3) . . ?
C19 N11 C1 126.8(3) . . ?
N1 C1 N11 112.7(3) . . ?
N1 C1 C2 125.2(3) . . ?
C2 C1 N11 122.1(3) . . ?
C1 C2 H2 121.6 . . ?
C1 C2 C3 116.9(3) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 121.5 . . ?
C3 C4 C5 117.1(3) . . ?
C5 C4 H4 121.5 . . ?
N1 C5 N2 112.5(3) . . ?
N1 C5 C4 125.1(3) . . ?
C4 C5 N2 122.3(3) . . ?
N2 C6 H6A 127.7 . . ?
C7 C6 N2 104.5(3) . . ?
C7 C6 H6A 127.7 . . ?
N4 C7 C8 121.0(3) . . ?
C6 C7 N4 108.7(3) . . ?
C6 C7 C8 130.2(3) . . ?
N5 C8 C7 110.1(3) . . ?
N5 C8 H8B 109.6 . . ?
N5 C8 H8C 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 H8C 109.6 . . ?
H8B C8 H8C 108.1 . . ?
N5 C9 S1 122.2(3) . . ?
N6 C9 S1 122.8(3) . . ?
N6 C9 N5 115.0(3) . . ?
N6 C10 H10F 110.0 . . ?
N6 C10 H10G 110.0 . . ?
N6 C10 C11 108.6(4) . . ?
H10F C10 H10G 108.3 . . ?
C11 C10 H10F 110.0 . . ?
C11 C10 H10G 110.0 . . ?
C10 C11 H11O 108.0 . . ?
C10 C11 H11P 108.0 . . ?
C10 C11 C12 117.3(4) . . ?
H11O C11 H11P 107.2 . . ?
C12 C11 H11O 108.0 . . ?
C12 C11 H11P 108.0 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 114.0(4) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.1(4) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 115.0(4) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
N7 C15 C14 114.4(4) . . ?
N7 C15 H15A 108.7 . . ?
N7 C15 H15B 108.7 . . ?
N7A C15 C14 93.7(13) . . ?
N7A C15 H15C 113.0 . . ?
N7A C15 H15D 113.0 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 H15C 113.0 . . ?
C14 C15 H15D 113.0 . . ?
H15A C15 H15B 107.6 . . ?
H15C C15 H15D 110.4 . . ?
N8 C17 H17A 109.7 . . ?
N8 C17 H17B 109.7 . . ?
N8 C17 C18 109.8(3) . . ?
N8A C17 H17C 107.6 . . ?
N8A C17 H17D 107.6 . . ?
H17A C17 H17B 108.2 . . ?
H17C C17 H17D 107.0 . . ?
C18 C17 N8A 118.9(13) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C18 C17 H17C 107.6 . . ?
C18 C17 H17D 107.6 . . ?
N9 C18 C17 121.0(3) . . ?
C19 C18 N9 108.7(3) . . ?
C19 C18 C17 130.3(4) . . ?
N11 C19 C18 103.9(3) . . ?
N11 C19 H19 128.1 . . ?
C18 C19 H19 128.1 . . ?
C101 N101 C105 117.0(3) . . ?
N103 N102 C105 122.6(3) . . ?
N103 N102 C106 110.4(3) . . ?
C106 N102 C105 127.0(3) . . ?
N104 N103 N102 107.3(3) . . ?
N103 N104 C107 108.7(3) . . ?
C108 N105 H105 118.3 . . ?
C108 N105 H10A 109.7 . . ?
C108 N105 C209 121.9(15) . . ?
C109 N105 H105 118.3 . . ?
C109 N105 C108 123.4(3) . . ?
C209 N105 H10A 111.4 . . ?
C109 N106 H106 117.3 . . ?
C109 N106 C110 125.5(5) . . ?
C110 N106 H106 117.3 . . ?
C115 N107 H107 117.2 . . ?
C116 N107 H107 117.2 . . ?
C116 N107 C115 125.7(3) . . ?
C116 N108 H108 118.4 . . ?
C116 N108 C117 123.3(3) . . ?
C117 N108 H108 118.4 . . ?
C117 N108 H10B 109.4 . . ?
C216 N108 H10B 109.6 . . ?
C216 N108 C117 122.5(13) . . ?
N110 N109 C118 108.9(4) . . ?
N109 N110 N111 106.7(3) . . ?
N110 N111 C101 122.8(3) . . ?
N110 N111 C119 111.2(3) . . ?
C119 N111 C101 126.0(3) . . ?
C209 N206 H206 117.5 . . ?
C209 N206 C210 125(5) . . ?
C210 N206 H206 117.5 . . ?
C215 N207 H207 112.1 . . ?
C216 N207 H207 112.1 . . ?
C216 N207 C215 136(2) . . ?
N101 C101 N111 113.2(3) . . ?
N101 C101 C102 125.1(4) . . ?
C102 C101 N111 121.7(4) . . ?
C101 C102 H102 121.9 . . ?
C103 C102 C101 116.3(4) . . ?
C103 C102 H102 121.9 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 C102 120.5(4) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 H104 121.2 . . ?
C103 C104 C105 117.6(4) . . ?
C105 C104 H104 121.2 . . ?
N101 C105 N102 113.4(3) . . ?
N101 C105 C104 123.5(4) . . ?
C104 C105 N102 123.0(4) . . ?
N102 C106 H10C 127.6 . . ?
C107 C106 N102 104.8(3) . . ?
C107 C106 H10C 127.6 . . ?
N104 C107 C108 120.3(3) . . ?
C106 C107 N104 108.8(3) . . ?
C106 C107 C108 130.8(3) . . ?
N105 C108 C107 109.5(3) . . ?
N105 C108 H10D 109.8 . . ?
N105 C108 H10E 109.8 . . ?
C107 C108 H10D 109.8 . . ?
C107 C108 H10E 109.8 . . ?
H10D C108 H10E 108.2 . . ?
N105 C109 S101 121.7(3) . . ?
N106 C109 S101 123.6(5) . . ?
N106 C109 N105 114.7(5) . . ?
N106 C110 H11A 109.5 . . ?
N106 C110 H11B 109.5 . . ?
N106 C110 C111 110.6(7) . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C110 C111 H11C 108.7 . . ?
C110 C111 H11D 108.7 . . ?
C110 C111 C112 114.3(8) . . ?
H11C C111 H11D 107.6 . . ?
C112 C111 H11C 108.7 . . ?
C112 C111 H11D 108.7 . . ?
C111 C112 H11E 109.2 . . ?
C111 C112 H11F 109.2 . . ?
H11E C112 H11F 107.9 . . ?
C113 C112 C111 112.0(5) . . ?
C113 C112 H11E 109.2 . . ?
C113 C112 H11F 109.2 . . ?
C112 C113 H11G 108.5 . . ?
C112 C113 H11H 108.5 . . ?
H11G C113 H11H 107.5 . . ?
C114 C113 C112 115.3(5) . . ?
C114 C113 H11G 108.5 . . ?
C114 C113 H11H 108.5 . . ?
C113 C114 H11I 108.9 . . ?
C113 C114 H11J 108.9 . . ?
C113 C114 C115 113.2(5) . . ?
H11I C114 H11J 107.8 . . ?
C115 C114 H11I 108.9 . . ?
C115 C114 H11J 108.9 . . ?
N107 C115 C114 113.9(4) . . ?
N107 C115 H11K 108.8 . . ?
N107 C115 H11L 108.8 . . ?
C114 C115 H11K 108.8 . . ?
C114 C115 H11L 108.8 . . ?
H11K C115 H11L 107.7 . . ?
N107 C116 S102 123.9(3) . . ?
N108 C116 S102 121.4(3) . . ?
N108 C116 N107 114.6(4) . . ?
N108 C117 H11M 109.8 . . ?
N108 C117 H11N 109.8 . . ?
N108 C117 C118 109.4(3) . . ?
H11M C117 H11N 108.3 . . ?
C118 C117 H11M 109.8 . . ?
C118 C117 H11N 109.8 . . ?
N109 C118 C117 120.7(4) . . ?
C119 C118 N109 108.9(4) . . ?
C119 C118 C117 130.3(4) . . ?
N111 C119 C118 104.3(4) . . ?
N111 C119 H119 127.8 . . ?
C118 C119 H119 127.8 . . ?
N105 C209 S201 121(2) . . ?
N206 C209 S201 125(4) . . ?
N206 C209 N105 113(4) . . ?
N206 C210 H21A 109.7 . . ?
N206 C210 H21B 109.7 . . ?
N206 C210 C211 110(3) . . ?
H21A C210 H21B 108.2 . . ?
C211 C210 H21A 109.7 . . ?
C211 C210 H21B 109.7 . . ?
C210 C211 H21C 108.5 . . ?
C210 C211 H21D 108.5 . . ?
C210 C211 C212 115(7) . . ?
H21C C211 H21D 107.5 . . ?
C212 C211 H21C 108.5 . . ?
C212 C211 H21D 108.5 . . ?
C211 C212 H21E 110.8 . . ?
C211 C212 H21F 110.8 . . ?
H21E C212 H21F 108.9 . . ?
C213 C212 C211 105(3) . . ?
C213 C212 H21E 110.8 . . ?
C213 C212 H21F 110.8 . . ?
C212 C213 H21G 108.1 . . ?
C212 C213 H21H 108.1 . . ?
H21G C213 H21H 107.3 . . ?
C214 C213 C212 117(4) . . ?
C214 C213 H21G 108.1 . . ?
C214 C213 H21H 108.1 . . ?
C213 C214 H21I 108.2 . . ?
C213 C214 H21J 108.2 . . ?
C213 C214 C215 116(3) . . ?
H21I C214 H21J 107.4 . . ?
C215 C214 H21I 108.2 . . ?
C215 C214 H21J 108.2 . . ?
N207 C215 C214 103(4) . . ?
N207 C215 H21K 111.2 . . ?
N207 C215 H21L 111.2 . . ?
C214 C215 H21K 111.2 . . ?
C214 C215 H21L 111.2 . . ?
H21K C215 H21L 109.1 . . ?
N108 C216 S202 127.1(17) . . ?
N207 C216 S202 105.6(15) . . ?
N207 C216 N108 127(2) . . ?
C51 N51 C52 107.5(5) . . ?
C51 N51 C54 123.7(5) . . ?
C52 N51 C54 128.8(5) . . ?
C51 N52 C53 107.7(5) . . ?
C51 N52 C56 129.1(5) . . ?
C53 N52 C56 122.7(6) . . ?
N51 C51 H51 124.9 . . ?
N52 C51 N51 110.1(5) . . ?
N52 C51 H51 124.9 . . ?
N51 C52 H52 126.6 . . ?
C53 C52 N51 106.7(5) . . ?
C53 C52 H52 126.6 . . ?
N52 C53 H53 126.1 . . ?
C52 C53 N52 107.9(5) . . ?
C52 C53 H53 126.1 . . ?
N51 C54 H54A 109.1 . . ?
N51 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 N51 112.5(7) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N52 C56 H56A 109.5 . . ?
N52 C56 H56B 109.5 . . ?
N52 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C151 N151 C152 108.6(5) . . ?
C151 N151 C154 124.0(6) . . ?
C152 N151 C154 127.4(6) . . ?
C151 N152 C156 124.7(5) . . ?
C153 N152 C151 110.0(5) . . ?
C153 N152 C156 125.3(5) . . ?
N151 C151 N152 107.6(6) . . ?
N151 C151 H151 126.2 . . ?
N152 C151 H151 126.2 . . ?
N151 C152 H152 126.2 . . ?
C153 C152 N151 107.5(6) . . ?
C153 C152 H152 126.2 . . ?
N152 C153 C152 106.3(5) . . ?
N152 C153 H153 126.8 . . ?
C152 C153 H153 126.8 . . ?
N151 C154 H15E 109.0 . . ?
N151 C154 H15F 109.0 . . ?
H15E C154 H15F 107.8 . . ?
C155 C154 N151 112.8(5) . . ?
C155 C154 H15E 109.0 . . ?
C155 C154 H15F 109.0 . . ?
C154 C155 H15G 109.5 . . ?
C154 C155 H15H 109.5 . . ?
C154 C155 H15I 109.5 . . ?
H15G C155 H15H 109.5 . . ?
H15G C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
N152 C156 H15J 109.5 . . ?
N152 C156 H15K 109.5 . . ?
N152 C156 H15L 109.5 . . ?
H15J C156 H15K 109.5 . . ?
H15J C156 H15L 109.5 . . ?
H15K C156 H15L 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 Cl1 0.88 2.49 3.339(4) 161.1 .
N7A H7A Cl1 0.88 2.55 3.31(2) 145.6 .
N5 H5 Cl1 0.88 2.56 3.384(3) 155.5 .
N6 H6 Cl1 0.88 2.52 3.317(3) 151.5 .
N8 H8 Cl1 0.88 2.49 3.320(4) 157.6 .
N8A H8A Cl1 0.88 2.65 3.50(3) 162.0 .
N105 H105 Cl11 0.88 2.53 3.366(3) 158.0 .
N106 H106 Cl11 0.88 2.52 3.327(5) 152.4 .
N107 H107 Cl11 0.88 2.48 3.318(3) 160.4 .
N108 H108 Cl11 0.88 2.52 3.348(3) 157.8 .
N206 H206 Cl11 0.88 2.67 3.45(4) 149.0 .
N207 H207 Cl11 0.88 2.58 3.40(2) 155.4 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C16 N7 C15 2.5(7) . . . . ?
S2 C16 N8 C17 -1.0(8) . . . . ?
C16 N7 C15 N7A -105(3) . . . . ?
C16 N7 C15 C14 -104.4(5) . . . . ?
C16 N8 C17 N8A 51(7) . . . . ?
C16 N8 C17 C18 178.2(5) . . . . ?
N7 C16 N8 C17 177.8(5) . . . . ?
S2A C16A N7A C15 22(4) . . . . ?
S2A C16A N8A C17 2(10) . . . . ?
C16A N7A C15 N7 73(3) . . . . ?
C16A N7A C15 C14 -106(3) . . . . ?
C16A N8A C17 N8 -140(15) . . . . ?
C16A N8A C17 C18 161(7) . . . . ?
N7A C16A N8A C17 159(6) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
N2 N3 N4 C7 -0.3(4) . . . . ?
N2 C6 C7 N4 0.0(4) . . . . ?
N2 C6 C7 C8 179.9(4) . . . . ?
N3 N2 C5 N1 175.6(3) . . . . ?
N3 N2 C5 C4 -5.6(5) . . . . ?
N3 N2 C6 C7 -0.2(4) . . . . ?
N3 N4 C7 C6 0.2(4) . . . . ?
N3 N4 C7 C8 -179.7(3) . . . . ?
N4 C7 C8 N5 179.0(3) . . . . ?
N6 C10 C11 C12 77.7(5) . . . . ?
N8 C16 N7 C15 -176.2(5) . . . . ?
N8 C17 C18 N9 170.7(5) . . . . ?
N8 C17 C18 C19 -9.5(7) . . . . ?
N8A C16A N7A C15 -134(4) . . . . ?
N8A C17 C18 N9 -175(2) . . . . ?
N8A C17 C18 C19 5(2) . . . . ?
N9 N10 N11 C1 179.9(4) . . . . ?
N9 N10 N11 C19 0.5(5) . . . . ?
N9 C18 C19 N11 0.1(5) . . . . ?
N10 N9 C18 C17 -179.9(4) . . . . ?
N10 N9 C18 C19 0.2(6) . . . . ?
N10 N11 C1 N1 -168.9(4) . . . . ?
N10 N11 C1 C2 13.3(6) . . . . ?
N10 N11 C19 C18 -0.3(5) . . . . ?
N11 C1 C2 C3 178.0(3) . . . . ?
C1 N1 C5 N2 177.0(3) . . . . ?
C1 N1 C5 C4 -1.8(5) . . . . ?
C1 N11 C19 C18 -179.7(4) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C3 C4 C5 N2 -178.2(3) . . . . ?
C5 N1 C1 N11 -176.5(3) . . . . ?
C5 N1 C1 C2 1.2(6) . . . . ?
C5 N2 N3 N4 179.2(3) . . . . ?
C5 N2 C6 C7 -179.0(3) . . . . ?
C6 N2 N3 N4 0.3(4) . . . . ?
C6 N2 C5 N1 -5.7(5) . . . . ?
C6 N2 C5 C4 173.1(4) . . . . ?
C6 C7 C8 N5 -0.9(6) . . . . ?
C8 N5 C9 S1 7.1(6) . . . . ?
C8 N5 C9 N6 -173.9(4) . . . . ?
C9 N5 C8 C7 -169.6(4) . . . . ?
C9 N6 C10 C11 127.9(5) . . . . ?
C10 N6 C9 S1 4.9(7) . . . . ?
C10 N6 C9 N5 -174.1(4) . . . . ?
C10 C11 C12 C13 -163.5(4) . . . . ?
C11 C12 C13 C14 -166.7(4) . . . . ?
C12 C13 C14 C15 -51.0(6) . . . . ?
C13 C14 C15 N7 -53.1(6) . . . . ?
C13 C14 C15 N7A -52.9(10) . . . . ?
C17 C18 C19 N11 -179.8(5) . . . . ?
C18 N9 N10 N11 -0.4(5) . . . . ?
C19 N11 C1 N1 10.4(6) . . . . ?
C19 N11 C1 C2 -167.3(4) . . . . ?
N101 C101 C102 C103 -1.3(6) . . . . ?
N102 N103 N104 C107 0.4(4) . . . . ?
N102 C106 C107 N104 0.6(4) . . . . ?
N102 C106 C107 C108 -179.9(4) . . . . ?
N103 N102 C105 N101 175.1(3) . . . . ?
N103 N102 C105 C104 -4.5(6) . . . . ?
N103 N102 C106 C107 -0.3(4) . . . . ?
N103 N104 C107 C106 -0.7(5) . . . . ?
N103 N104 C107 C108 179.7(3) . . . . ?
N104 C107 C108 N105 178.2(3) . . . . ?
N106 C110 C111 C112 73.9(12) . . . . ?
N108 C117 C118 N109 165.3(4) . . . . ?
N108 C117 C118 C119 -18.0(7) . . . . ?
N109 N110 N111 C101 179.2(4) . . . . ?
N109 N110 N111 C119 0.9(5) . . . . ?
N109 C118 C119 N111 0.2(5) . . . . ?
N110 N109 C118 C117 177.7(4) . . . . ?
N110 N109 C118 C119 0.4(5) . . . . ?
N110 N111 C101 N101 -164.6(4) . . . . ?
N110 N111 C101 C102 16.0(6) . . . . ?
N110 N111 C119 C118 -0.6(5) . . . . ?
N111 C101 C102 C103 178.0(4) . . . . ?
N206 C210 C211 C212 -64(13) . . . . ?
C101 N101 C105 N102 -179.1(3) . . . . ?
C101 N101 C105 C104 0.5(6) . . . . ?
C101 N111 C119 C118 -178.9(4) . . . . ?
C101 C102 C103 C104 0.1(6) . . . . ?
C102 C103 C104 C105 1.2(6) . . . . ?
C103 C104 C105 N101 -1.6(6) . . . . ?
C103 C104 C105 N102 177.9(4) . . . . ?
C105 N101 C101 N111 -178.4(3) . . . . ?
C105 N101 C101 C102 1.0(6) . . . . ?
C105 N102 N103 N104 -179.0(3) . . . . ?
C105 N102 C106 C107 178.6(4) . . . . ?
C106 N102 N103 N104 -0.1(4) . . . . ?
C106 N102 C105 N101 -3.6(5) . . . . ?
C106 N102 C105 C104 176.8(4) . . . . ?
C106 C107 C108 N105 -1.4(6) . . . . ?
C108 N105 C109 S101 3.4(6) . . . . ?
C108 N105 C109 N106 -178.2(4) . . . . ?
C108 N105 C209 S201 -6(5) . . . . ?
C108 N105 C209 N206 176(3) . . . . ?
C109 N105 C108 C107 -174.9(4) . . . . ?
C109 N105 C209 S201 94(8) . . . . ?
C109 N105 C209 N206 -84(7) . . . . ?
C109 N106 C110 C111 131.0(6) . . . . ?
C110 N106 C109 S101 12.3(13) . . . . ?
C110 N106 C109 N105 -166.1(12) . . . . ?
C110 C111 C112 C113 -162.6(7) . . . . ?
C111 C112 C113 C114 -164.6(7) . . . . ?
C112 C113 C114 C115 -49.4(9) . . . . ?
C113 C114 C115 N107 -53.9(6) . . . . ?
C115 N107 C116 S102 8.6(7) . . . . ?
C115 N107 C116 N108 -174.3(4) . . . . ?
C116 N107 C115 C114 -102.6(6) . . . . ?
C116 N108 C117 C118 -179.9(4) . . . . ?
C116 N108 C216 S202 -75(3) . . . . ?
C116 N108 C216 N207 101(5) . . . . ?
C117 N108 C116 S102 -8.3(7) . . . . ?
C117 N108 C116 N107 174.5(4) . . . . ?
C117 N108 C216 S202 26(4) . . . . ?
C117 N108 C216 N207 -157(3) . . . . ?
C117 C118 C119 N111 -176.8(5) . . . . ?
C118 N109 N110 N111 -0.8(5) . . . . ?
C119 N111 C101 N101 13.5(6) . . . . ?
C119 N111 C101 C102 -165.9(4) . . . . ?
C209 N105 C108 C107 -158(2) . . . . ?
C209 N105 C109 S101 -85(7) . . . . ?
C209 N105 C109 N106 93(7) . . . . ?
C209 N206 C210 C211 -157(6) . . . . ?
C210 N206 C209 S201 -26(11) . . . . ?
C210 N206 C209 N105 152(9) . . . . ?
C210 C211 C212 C213 169(6) . . . . ?
C211 C212 C213 C214 178(5) . . . . ?
C212 C213 C214 C215 35(9) . . . . ?
C213 C214 C215 N207 69(6) . . . . ?
C215 N207 C216 S202 -2(5) . . . . ?
C215 N207 C216 N108 -179(3) . . . . ?
C216 N108 C116 S102 90(2) . . . . ?
C216 N108 C116 N107 -87(3) . . . . ?
C216 N108 C117 C118 145.0(18) . . . . ?
C216 N207 C215 C214 100(4) . . . . ?
N51 C52 C53 N52 1.5(5) . . . . ?
C51 N51 C52 C53 -0.8(5) . . . . ?
C51 N51 C54 C55 -138.2(6) . . . . ?
C51 N52 C53 C52 -1.7(6) . . . . ?
C52 N51 C51 N52 -0.3(6) . . . . ?
C52 N51 C54 C55 44.0(8) . . . . ?
C53 N52 C51 N51 1.2(6) . . . . ?
C54 N51 C51 N52 -178.5(5) . . . . ?
C54 N51 C52 C53 177.3(5) . . . . ?
C56 N52 C51 N51 -170.7(5) . . . . ?
C56 N52 C53 C52 170.8(5) . . . . ?
N151 C152 C153 N152 0.0(5) . . . . ?
C151 N151 C152 C153 0.1(5) . . . . ?
C151 N151 C154 C155 13.1(7) . . . . ?
C151 N152 C153 C152 -0.2(5) . . . . ?
C152 N151 C151 N152 -0.2(5) . . . . ?
C152 N151 C154 C155 -165.7(5) . . . . ?
C153 N152 C151 N151 0.3(5) . . . . ?
C154 N151 C151 N152 -179.2(4) . . . . ?
C154 N151 C152 C153 179.1(4) . . . . ?
C156 N152 C151 N151 -179.3(5) . . . . ?
C156 N152 C153 C152 179.4(5) . . . . ?

_audit_update_record             
;
????
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_database_code_depnum_ccdc_archive 'CCDC 1029620'
