# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ikota130606

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H43 Cl3 N6 O3 S3'
_chemical_formula_moiety         'C37 H43 Cl3 N6 O3 S3'
_chemical_formula_weight         822.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3:H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-Z
#------------------------------------------------------------------------------
_cell_length_a                   22.059(5)
_cell_length_b                   22.059(5)
_cell_length_c                   14.679(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     6186(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8346
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2580.00
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18848
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3138
_reflns_number_gt                1949
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.2761
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3138
_refine_ls_number_parameters     157
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1516P)²+11.0226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl14 Cl 0.3847(5) 0.6389(5) 0.2660(12) 0.531(10) Uani 1.0 18 d . . .
S1 S 0.13816(6) 0.24090(6) 0.43573(7) 0.0553(4) Uani 1.0 18 d . . .
O19 O 0.33290(15) 0.31217(17) 0.46395(16) 0.0552(8) Uani 1.0 18 d . . .
N2 N 0.38382(17) 0.32230(18) 0.6003(2) 0.0494(8) Uani 1.0 18 d . . .
N18 N 0.22453(17) 0.37998(16) 0.4353(2) 0.0492(9) Uani 1.0 18 d . . .
C1 C 0.22789(19) 0.33087(19) 0.5745(3) 0.0405(8) Uani 1.0 18 d . . .
C2 C 0.2609(2) 0.2854(2) 0.5972(3) 0.0452(9) Uani 1.0 18 d . . .
C3 C 0.19729(18) 0.31778(19) 0.4774(3) 0.0419(9) Uani 1.0 18 d . . .
C4 C 0.3260(3) 0.4523(3) 0.6370(3) 0.0543(10) Uani 1.0 18 d . . .
C5 C 0.4521(3) 0.3432(3) 0.5632(3) 0.0564(11) Uani 1.0 18 d . . .
C6 C 0.2740(2) 0.4354(2) 0.4897(3) 0.0471(9) Uani 1.0 18 d . . .
C7 C 0.3289(2) 0.3082(2) 0.5480(3) 0.0433(9) Uani 1.0 18 d . . .
C8 C 0.27961(19) 0.4086(2) 0.5731(3) 0.0435(9) Uani 1.0 18 d . . .
C9 C 0.3132(3) 0.5059(3) 0.4676(4) 0.0649(12) Uani 1.0 18 d . . .
C10 C 0.1676(3) 0.3119(3) 0.6420(3) 0.0573(11) Uani 1.0 18 d . . .
C11 C 0.3660(3) 0.5238(3) 0.6176(4) 0.0660(13) Uani 1.0 18 d . . .
C12 C 0.3593(3) 0.5498(3) 0.5347(4) 0.0727(14) Uani 1.0 18 d . . .
C13 C 0.3333 0.6667 0.329(5) 0.45(4) Uani 1.0 6 d . . .
H2A H 0.2692 0.2874 0.6623 0.0542 Uiso 1.0 18 calc R . .
H2B H 0.2280 0.2372 0.5814 0.0542 Uiso 1.0 18 calc R . .
H2 H 0.3784 0.3188 0.6585 0.0593 Uiso 1.0 18 calc R . .
H4 H 0.3310 0.4347 0.6924 0.0651 Uiso 1.0 18 calc R . .
H5A H 0.4507 0.3044 0.5316 0.0677 Uiso 1.0 18 calc R . .
H5B H 0.4857 0.3579 0.6117 0.0677 Uiso 1.0 18 calc R . .
H5C H 0.4653 0.3813 0.5214 0.0677 Uiso 1.0 18 calc R . .
H9 H 0.3091 0.5230 0.4114 0.0779 Uiso 1.0 18 calc R . .
H10A H 0.1851 0.3185 0.7032 0.0687 Uiso 1.0 18 calc R . .
H10B H 0.1320 0.2639 0.6334 0.0687 Uiso 1.0 18 calc R . .
H10C H 0.1479 0.3415 0.6314 0.0687 Uiso 1.0 18 calc R . .
H11 H 0.3974 0.5541 0.6607 0.0791 Uiso 1.0 18 calc R . .
H12 H 0.3860 0.5976 0.5234 0.0872 Uiso 1.0 18 calc R . .
H13 H 0.3333 0.6667 0.3961 0.5422 Uiso 1.0 6 calc R . .
H18 H 0.2131 0.3855 0.3812 0.0591 Uiso 1.0 18 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl14 C13 1.79(4) yes . .
S1 C3 1.655(4) yes . .
O19 C7 1.237(5) yes . .
N2 C5 1.443(6) yes . .
N2 C7 1.334(6) yes . .
N18 C3 1.342(5) yes . .
N18 C6 1.410(5) yes . .
C1 C2 1.542(8) yes . .
C1 C3 1.541(5) yes . .
C1 C8 1.511(5) yes . .
C1 C10 1.540(6) yes . .
C2 C7 1.506(6) yes . .
C4 C8 1.367(5) yes . .
C4 C11 1.398(7) yes . .
C6 C8 1.392(6) yes . .
C6 C9 1.390(6) yes . .
C9 C12 1.399(7) yes . .
C11 C12 1.384(9) yes . .
N2 H2 0.860 no . .
N18 H18 0.860 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C4 H4 0.930 no . .
C5 H5A 0.960 no . .
C5 H5B 0.960 no . .
C5 H5C 0.960 no . .
C9 H9 0.930 no . .
C10 H10A 0.960 no . .
C10 H10B 0.960 no . .
C10 H10C 0.960 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.985 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C5 N2 C7 122.5(4) yes . . .
C3 N18 C6 112.5(4) yes . . .
C2 C1 C3 112.6(4) yes . . .
C2 C1 C8 113.9(4) yes . . .
C2 C1 C10 108.0(4) yes . . .
C3 C1 C8 102.2(3) yes . . .
C3 C1 C10 107.8(4) yes . . .
C8 C1 C10 112.1(4) yes . . .
C1 C2 C7 113.3(4) yes . . .
S1 C3 N18 126.8(3) yes . . .
S1 C3 C1 125.5(3) yes . . .
N18 C3 C1 107.7(3) yes . . .
C8 C4 C11 118.9(5) yes . . .
N18 C6 C8 109.0(4) yes . . .
N18 C6 C9 128.1(4) yes . . .
C8 C6 C9 122.9(4) yes . . .
O19 C7 N2 122.2(4) yes . . .
O19 C7 C2 121.8(4) yes . . .
N2 C7 C2 116.0(4) yes . . .
C1 C8 C4 131.7(4) yes . . .
C1 C8 C6 108.4(3) yes . . .
C4 C8 C6 119.9(4) yes . . .
C6 C9 C12 116.1(5) yes . . .
C4 C11 C12 120.6(4) yes . . .
C9 C12 C11 121.6(5) yes . . .
Cl14 C13 Cl14 96(3) yes . . 2_665
Cl14 C13 Cl14 96(3) yes . . 3_565
Cl14 C13 Cl14 96(3) yes 2_665 . 3_565
C5 N2 H2 118.724 no . . .
C7 N2 H2 118.727 no . . .
C3 N18 H18 123.756 no . . .
C6 N18 H18 123.765 no . . .
C1 C2 H2A 108.913 no . . .
C1 C2 H2B 108.924 no . . .
C7 C2 H2A 108.931 no . . .
C7 C2 H2B 108.920 no . . .
H2A C2 H2B 107.748 no . . .
C8 C4 H4 120.555 no . . .
C11 C4 H4 120.561 no . . .
N2 C5 H5A 109.468 no . . .
N2 C5 H5B 109.475 no . . .
N2 C5 H5C 109.467 no . . .
H5A C5 H5B 109.478 no . . .
H5A C5 H5C 109.477 no . . .
H5B C5 H5C 109.463 no . . .
C6 C9 H9 121.954 no . . .
C12 C9 H9 121.961 no . . .
C1 C10 H10A 109.476 no . . .
C1 C10 H10B 109.483 no . . .
C1 C10 H10C 109.470 no . . .
H10A C10 H10B 109.464 no . . .
H10A C10 H10C 109.469 no . . .
H10B C10 H10C 109.466 no . . .
C4 C11 H11 119.716 no . . .
C12 C11 H11 119.696 no . . .
C9 C12 H12 119.207 no . . .
C11 C12 H12 119.200 no . . .
Cl14 C13 H13 121.002 no . . .
Cl14 C13 H13 121.145 no 2_665 . .
Cl14 C13 H13 121.119 no 3_565 . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N2 C7 O19 -0.1(7) no . . . .
C5 N2 C7 C2 178.6(4) no . . . .
C3 N18 C6 C8 -0.5(6) no . . . .
C3 N18 C6 C9 178.6(5) no . . . .
C6 N18 C3 S1 -179.8(4) no . . . .
C6 N18 C3 C1 3.3(5) no . . . .
C2 C1 C3 S1 55.8(5) no . . . .
C2 C1 C3 N18 -127.2(3) no . . . .
C3 C1 C2 C7 72.0(3) no . . . .
C2 C1 C8 C4 -55.0(6) no . . . .
C2 C1 C8 C6 126.0(4) no . . . .
C8 C1 C2 C7 -43.9(4) no . . . .
C10 C1 C2 C7 -169.1(3) no . . . .
C3 C1 C8 C4 -176.8(5) no . . . .
C3 C1 C8 C6 4.3(5) no . . . .
C8 C1 C3 S1 178.5(4) no . . . .
C8 C1 C3 N18 -4.6(5) no . . . .
C10 C1 C3 S1 -63.2(6) no . . . .
C10 C1 C3 N18 113.8(4) no . . . .
C10 C1 C8 C4 68.0(7) no . . . .
C10 C1 C8 C6 -111.0(4) no . . . .
C1 C2 C7 O19 -56.6(5) no . . . .
C1 C2 C7 N2 124.6(4) no . . . .
C8 C4 C11 C12 -0.7(8) no . . . .
C11 C4 C8 C1 -177.4(5) no . . . .
C11 C4 C8 C6 1.5(8) no . . . .
N18 C6 C8 C1 -2.6(6) no . . . .
N18 C6 C8 C4 178.3(4) no . . . .
N18 C6 C9 C12 -179.4(5) no . . . .
C8 C6 C9 C12 -0.4(8) no . . . .
C9 C6 C8 C1 178.2(5) no . . . .
C9 C6 C8 C4 -0.9(8) no . . . .
C6 C9 C12 C11 1.2(9) no . . . .
C4 C11 C12 C9 -0.6(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C2 3.355(4) no . .
S1 C10 3.320(5) no . .
O19 N18 3.421(7) no . .
O19 C1 3.020(6) no . .
O19 C3 3.062(6) no . .
O19 C5 2.775(6) no . .
O19 C6 3.570(7) no . .
O19 C8 3.312(7) no . .
N2 C1 3.558(7) no . .
N18 C2 3.509(6) no . .
N18 C4 3.570(5) no . .
N18 C10 3.339(5) no . .
C2 C4 3.265(7) no . .
C2 C6 3.543(7) no . .
C3 C7 3.187(7) no . .
C4 C7 3.466(8) no . .
C4 C9 2.829(7) no . .
C4 C10 3.315(6) no . .
C6 C10 3.396(6) no . .
C6 C11 2.736(6) no . .
C7 C8 2.937(8) no . .
C8 C12 2.763(6) no . .
Cl14 Cl14 3.29(3) no . 11_455
Cl14 Cl14 3.29(3) no . 12_555
S1 N2 3.599(5) no . 15_554
S1 N18 3.331(4) no . 16_555
O19 N2 3.118(4) no . 15_554
O19 C2 3.472(5) no . 15_554
O19 C4 3.462(6) no . 15_554
N2 S1 3.599(5) no . 8_555
N2 O19 3.118(4) no . 8_555
N18 S1 3.331(4) no . 16_555
C2 O19 3.472(5) no . 8_555
C4 O19 3.462(6) no . 8_555
C5 C10 3.557(7) no . 12_556
C10 C5 3.557(7) no . 11_456
S1 H2B 2.9445 no . .
S1 H10B 2.9606 no . .
S1 H10C 3.5695 no . .
S1 H18 2.8756 no . .
O19 H2A 3.1599 no . .
O19 H2B 2.6891 no . .
O19 H2 3.0057 no . .
O19 H5A 2.8651 no . .
O19 H5C 2.6676 no . .
N2 H2A 2.4227 no . .
N2 H2B 2.9932 no . .
N2 H4 3.4969 no . .
N18 H9 2.7698 no . .
N18 H10C 3.2283 no . .
C1 H4 2.8645 no . .
C1 H18 3.1614 no . .
C2 H2 2.4813 no . .
C2 H4 3.1774 no . .
C2 H10A 2.6400 no . .
C2 H10B 2.6906 no . .
C2 H10C 3.3283 no . .
C3 H2A 3.3757 no . .
C3 H2B 2.6751 no . .
C3 H10A 3.3259 no . .
C3 H10B 2.6496 no . .
C3 H10C 2.6718 no . .
C4 H2A 3.2218 no . .
C4 H10A 3.1857 no . .
C4 H10C 3.4370 no . .
C4 H12 3.2496 no . .
C6 H4 3.2322 no . .
C6 H10C 3.2536 no . .
C6 H12 3.2115 no . .
C7 H4 3.4869 no . .
C7 H5A 2.7398 no . .
C7 H5B 3.2015 no . .
C7 H5C 2.6384 no . .
C8 H2A 2.8809 no . .
C8 H2B 3.3616 no . .
C8 H9 3.2850 no . .
C8 H10A 2.7929 no . .
C8 H10B 3.3434 no . .
C8 H10C 2.6570 no . .
C8 H11 3.2201 no . .
C8 H18 3.0983 no . .
C9 H11 3.2624 no . .
C9 H18 2.7707 no . .
C10 H2A 2.5727 no . .
C10 H2B 2.7360 no . .
C10 H4 3.3339 no . .
C11 H9 3.2739 no . .
C12 H4 3.2560 no . .
H2A H2 2.1487 no . .
H2A H4 2.8616 no . .
H2A H10A 2.3546 no . .
H2A H10B 2.8337 no . .
H2A H10C 3.4612 no . .
H2B H2 3.0901 no . .
H2B H10A 3.0014 no . .
H2B H10B 2.5809 no . .
H2 H4 3.2489 no . .
H2 H5A 2.5724 no . .
H2 H5B 2.1859 no . .
H2 H5C 2.6428 no . .
H4 H10A 2.9506 no . .
H4 H11 2.3323 no . .
H9 H12 2.3456 no . .
H9 H18 2.7315 no . .
H11 H12 2.2982 no . .
Cl14 H5B 3.3467 no . 4_666
Cl14 H9 3.0994 no . .
Cl14 H9 3.5547 no . 2_665
Cl14 H10B 3.5734 no . 15_554
S1 H2B 3.1275 no . 6_556
S1 H2 3.0900 no . 15_554
S1 H5B 3.3550 no . 15_554
S1 H9 3.5411 no . 16_555
S1 H18 2.4829 no . 16_555
O19 H2A 2.6199 no . 15_554
O19 H2 2.3331 no . 15_554
O19 H4 2.5943 no . 15_554
O19 H10C 3.0551 no . 5_556
N2 H10B 3.5610 no . 12_556
N2 H10C 3.3903 no . 12_556
N2 H18 3.3367 no . 5_556
N2 H18 3.5417 no . 8_555
N18 H2A 3.0581 no . 15_554
N18 H2B 3.5547 no . 15_554
N18 H2 3.1752 no . 15_554
N18 H5A 2.8880 no . 6_556
N18 H18 3.1412 no . 16_555
C2 H18 3.4549 no . 8_555
C3 H2 3.0594 no . 15_554
C3 H18 3.1791 no . 16_555
C4 H5A 3.4232 no . 8_555
C4 H5C 3.3056 no . 8_555
C4 H10C 3.1248 no . 12_556
C4 H11 2.8802 no . 11_456
C5 H4 3.0095 no . 15_554
C5 H10A 3.4907 no . 12_556
C5 H10B 3.1149 no . 12_556
C5 H10C 3.4968 no . 12_556
C5 H12 3.3776 no . 4_666
C5 H18 3.3903 no . 5_556
C6 H2A 3.2583 no . 15_554
C6 H5A 3.0175 no . 6_556
C6 H11 3.3852 no . 11_456
C7 H2 3.4406 no . 15_554
C7 H4 3.5088 no . 15_554
C8 H11 3.0627 no . 11_456
C9 H2A 3.5486 no . 15_554
C9 H5A 3.2500 no . 6_556
C9 H11 3.5537 no . 11_456
C9 H13 3.5067 no . .
C10 H5B 3.0699 no . 11_456
C10 H5C 3.3827 no . 11_456
C10 H11 3.5228 no . 11_456
C11 H10C 3.1944 no . 12_556
C11 H11 3.0148 no . 11_456
C12 H5C 3.4752 no . 4_666
C12 H11 3.3382 no . 11_456
C12 H13 3.5486 no . .
C13 H9 3.1784 no . .
C13 H9 3.1776 no . 2_665
C13 H9 3.1764 no . 3_565
H2A O19 2.6199 no . 8_555
H2A N18 3.0581 no . 8_555
H2A C6 3.2583 no . 8_555
H2A C9 3.5486 no . 8_555
H2A H9 3.5488 no . 8_555
H2A H18 3.0287 no . 8_555
H2B S1 3.1275 no . 5_556
H2B N18 3.5547 no . 8_555
H2B H9 3.3354 no . 8_555
H2B H18 3.1618 no . 8_555
H2 S1 3.0900 no . 8_555
H2 O19 2.3331 no . 8_555
H2 N18 3.1752 no . 8_555
H2 C3 3.0594 no . 8_555
H2 C7 3.4406 no . 8_555
H2 H10B 3.4025 no . 12_556
H2 H10C 3.1825 no . 12_556
H2 H18 3.3621 no . 5_556
H2 H18 3.1512 no . 8_555
H4 O19 2.5943 no . 8_555
H4 C5 3.0095 no . 8_555
H4 C7 3.5088 no . 8_555
H4 H5A 2.6812 no . 8_555
H4 H5C 2.5405 no . 8_555
H4 H10C 2.7721 no . 12_556
H4 H11 3.2320 no . 11_456
H5A N18 2.8880 no . 5_556
H5A C4 3.4232 no . 15_554
H5A C6 3.0175 no . 5_556
H5A C9 3.2500 no . 5_556
H5A H4 2.6812 no . 15_554
H5A H9 3.2277 no . 5_556
H5A H10C 3.4075 no . 5_556
H5A H11 3.3192 no . 15_554
H5A H12 3.2428 no . 4_666
H5A H18 2.8286 no . 5_556
H5B Cl14 3.3467 no . 4_666
H5B S1 3.3550 no . 8_555
H5B C10 3.0699 no . 12_556
H5B H10A 3.1618 no . 12_556
H5B H10B 2.4300 no . 12_556
H5B H10C 3.1622 no . 12_556
H5B H12 3.1822 no . 4_666
H5B H18 3.5493 no . 5_556
H5C C4 3.3056 no . 15_554
H5C C10 3.3827 no . 12_556
H5C C12 3.4752 no . 4_666
H5C H4 2.5405 no . 15_554
H5C H10A 3.0664 no . 12_556
H5C H10A 3.1265 no . 15_554
H5C H10B 3.1319 no . 12_556
H5C H10C 3.3962 no . 12_556
H5C H12 3.1423 no . 4_666
H9 Cl14 3.0994 no . .
H9 Cl14 3.5547 no . 3_565
H9 S1 3.5411 no . 16_555
H9 C13 3.1784 no . .
H9 H2A 3.5488 no . 15_554
H9 H2B 3.3354 no . 15_554
H9 H5A 3.2277 no . 6_556
H9 H13 2.9471 no . .
H10A C5 3.4907 no . 11_456
H10A H5B 3.1618 no . 11_456
H10A H5C 3.1265 no . 8_555
H10A H5C 3.0664 no . 11_456
H10A H11 3.4880 no . 11_456
H10B Cl14 3.5734 no . 8_555
H10B N2 3.5610 no . 11_456
H10B C5 3.1149 no . 11_456
H10B H2 3.4025 no . 11_456
H10B H5B 2.4300 no . 11_456
H10B H5C 3.1319 no . 11_456
H10C O19 3.0551 no . 6_556
H10C N2 3.3903 no . 11_456
H10C C4 3.1248 no . 11_456
H10C C5 3.4968 no . 11_456
H10C C11 3.1944 no . 11_456
H10C H2 3.1825 no . 11_456
H10C H4 2.7721 no . 11_456
H10C H5A 3.4075 no . 6_556
H10C H5B 3.1622 no . 11_456
H10C H5C 3.3962 no . 11_456
H10C H11 2.9012 no . 11_456
H11 C4 2.8802 no . 12_556
H11 C6 3.3852 no . 12_556
H11 C8 3.0627 no . 12_556
H11 C9 3.5537 no . 12_556
H11 C10 3.5228 no . 12_556
H11 C11 3.0148 no . 12_556
H11 C12 3.3382 no . 12_556
H11 H4 3.2320 no . 12_556
H11 H5A 3.3192 no . 8_555
H11 H10A 3.4880 no . 12_556
H11 H10C 2.9012 no . 12_556
H11 H11 3.4210 no . 11_456
H11 H11 3.4210 no . 12_556
H11 H12 3.5871 no . 11_456
H12 C5 3.3776 no . 4_666
H12 H5A 3.2428 no . 4_666
H12 H5B 3.1822 no . 4_666
H12 H5C 3.1423 no . 4_666
H12 H11 3.5871 no . 12_556
H12 H13 2.9902 no . .
H13 C9 3.5067 no . .
H13 C9 3.5066 no . 2_665
H13 C9 3.5065 no . 3_565
H13 C12 3.5486 no . .
H13 C12 3.5485 no . 2_665
H13 C12 3.5484 no . 3_565
H13 H9 2.9471 no . .
H13 H9 2.9470 no . 2_665
H13 H9 2.9469 no . 3_565
H13 H12 2.9902 no . .
H13 H12 2.9901 no . 2_665
H13 H12 2.9901 no . 3_565
H18 S1 2.4829 no . 16_555
H18 N2 3.3367 no . 6_556
H18 N2 3.5417 no . 15_554
H18 N18 3.1412 no . 16_555
H18 C2 3.4549 no . 15_554
H18 C3 3.1791 no . 16_555
H18 C5 3.3903 no . 6_556
H18 H2A 3.0287 no . 15_554
H18 H2B 3.1618 no . 15_554
H18 H2 3.3621 no . 6_556
H18 H2 3.1512 no . 15_554
H18 H5A 2.8286 no . 6_556
H18 H5B 3.5493 no . 6_556
H18 H18 2.5978 no . 16_555

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N18 H18 S1 . . 16_555 3.331(4) 0.860 2.483 168.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 992277'
