# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l
_database_code_depnum_ccdc_archive 'CCDC 1524207'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Cu5 In30 N4 S56'
_chemical_formula_weight         5938.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.1076(13)
_cell_length_b                   29.1076(13)
_cell_length_c                   23.5668(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19967(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2730
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_F_000             10876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.507
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26005
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.808
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             8786
_reflns_number_gt                3702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0020P)²+400.0000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8786
_refine_ls_number_parameters     269
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.2500 0.3750 0.0340(10) Uani 1 4 d S T P . .
In1 In 0.23674(5) 0.28942(5) 0.60911(5) 0.0558(4) Uani 1 1 d . . . . .
In2 In 0.28962(4) 0.21000(5) 0.49309(5) 0.0451(4) Uani 1 1 d . . . . .
In3 In 0.30767(5) 0.34693(5) 0.49242(5) 0.0474(4) Uani 1 1 d . . . . .
In4 In 0.36783(4) 0.26816(5) 0.61422(5) 0.0436(3) Uani 1 1 d . . . . .
In5 In 0.34672(4) 0.13574(4) 0.37542(5) 0.0425(3) Uani 1 1 d . . . . .
Cu2 Cu 0.36776(5) 0.26924(5) 0.37592(5) 0.0449(4) Uani 0.3333 1 d . . P . .
In6 In 0.36776(5) 0.26924(5) 0.37592(5) 0.0449(4) Uani 0.6667 1 d . . P . .
In7 In 0.42491(5) 0.19277(5) 0.49206(5) 0.0366(4) Uani 0.6667 1 d . . P . .
Cu3 Cu 0.42491(5) 0.19277(5) 0.49206(5) 0.0366(4) Uani 0.3333 1 d . . P . .
In8 In 0.44324(5) 0.32582(5) 0.49233(5) 0.0352(4) Uani 0.6667 1 d . . P . .
Cu4 Cu 0.44324(5) 0.32582(5) 0.49233(5) 0.0352(4) Uani 0.3333 1 d . . P . .
In9 In 0.5000 0.2500 0.61258(6) 0.0399(5) Uani 1 2 d S T P . .
S1 S 0.1675(2) 0.3028(3) 0.6681(2) 0.088(2) Uani 1 1 d . . . . .
S2 S 0.22386(16) 0.21808(19) 0.55519(18) 0.0536(14) Uani 1 1 d . . . . .
S3 S 0.24156(18) 0.35934(19) 0.5523(2) 0.0619(15) Uani 1 1 d . . . . .
S4 S 0.30088(16) 0.27556(18) 0.67489(17) 0.0487(13) Uani 1 1 d . . . . .
S5 S 0.27793(16) 0.14309(17) 0.43364(17) 0.0463(12) Uani 1 1 d . . . . .
S6 S 0.29797(15) 0.27833(16) 0.43065(17) 0.0406(11) Uani 1 1 d . . . . .
S7 S 0.35841(15) 0.19812(16) 0.55488(16) 0.0374(11) Uani 1 1 d . . . . .
S8 S 0.37732(15) 0.33844(15) 0.55440(16) 0.0377(11) Uani 1 1 d . . . . .
S9 S 0.33583(16) 0.06719(16) 0.31768(17) 0.0452(12) Uani 1 1 d . . . . .
S10 S 0.35541(16) 0.20440(15) 0.31395(16) 0.0380(11) Uani 1 1 d . . . . .
S11 S 0.37418(15) 0.33457(15) 0.31382(15) 0.0360(11) Uani 1 1 d . . . . .
S12 S 0.43539(15) 0.25901(15) 0.43238(16) 0.0370(10) Uani 1 1 d . . . . .
S13 S 0.51001(15) 0.32036(15) 0.55396(15) 0.0346(10) Uani 1 1 d . . . . .
S14 S 0.56545(16) 0.23907(17) 0.67484(16) 0.0436(12) Uani 1 1 d . . . . .
N1 N 0.1997(9) 0.1405(9) 0.7388(11) 0.129(9) Uani 1 1 d D . . . .
C1 C 0.2129(15) 0.0990(12) 0.7692(18) 0.23(2) Uani 1 1 d D U . . .
C2 C 0.1779(15) 0.0873(13) 0.8129(13) 0.197(19) Uani 1 1 d D . . . .
C3 C 0.1604(19) 0.131(2) 0.703(2) 0.24(2) Uani 1 1 d . U . . .
C4 C 0.1264(16) 0.170(2) 0.6895(19) 0.23(2) Uani 1 1 d . U . . .
C5 C 0.2385(13) 0.1589(12) 0.7035(13) 0.175(14) Uani 1 1 d D U . . .
C6 C 0.2627(15) 0.1249(14) 0.6665(16) 0.216(16) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S12 2.331(4) . ?
Cu1 S12 2.331(4) 16_656 ?
Cu1 S12 2.331(4) 6_554 ?
Cu1 S12 2.331(4) 11_666 ?
In1 S3 2.440(6) . ?
In1 S4 2.460(5) . ?
In1 S2 2.463(5) . ?
In1 S1 2.479(6) . ?
In2 S2 2.421(5) . ?
In2 S5 2.423(5) . ?
In2 S6 2.486(5) . ?
In2 S7 2.500(4) . ?
In3 S3 2.413(5) . ?
In3 S9 2.432(5) 11_666 ?
In3 S6 2.487(5) . ?
In3 S8 2.511(4) . ?
In4 S14 2.420(5) 6_554 ?
In4 S4 2.427(5) . ?
In4 S7 2.488(4) . ?
In4 S8 2.500(4) . ?
In5 S9 2.436(5) . ?
In5 S5 2.437(5) . ?
In5 S10 2.481(4) . ?
In5 S11 2.483(4) 16_656 ?
Cu2 S12 2.395(5) . ?
Cu2 S11 2.407(4) . ?
Cu2 S10 2.413(4) . ?
Cu2 S6 2.421(4) . ?
In7 S12 2.406(5) . ?
In7 S11 2.407(4) 16_656 ?
In7 S13 2.421(4) 6_554 ?
In7 S7 2.442(4) . ?
In8 S12 2.415(4) . ?
In8 S10 2.423(5) 11_666 ?
In8 S13 2.432(4) . ?
In8 S8 2.441(4) . ?
In9 S14 2.426(4) . ?
In9 S14 2.426(4) 6_554 ?
In9 S13 2.487(4) . ?
In9 S13 2.488(4) 6_554 ?
S9 In3 2.432(5) 16_656 ?
S10 Cu4 2.423(4) 16_656 ?
S10 In8 2.423(4) 16_656 ?
S11 Cu3 2.407(4) 11_666 ?
S11 In7 2.407(4) 11_666 ?
S11 In5 2.483(4) 11_666 ?
S13 Cu3 2.421(4) 6_554 ?
S13 In7 2.421(4) 6_554 ?
S14 In4 2.420(4) 6_554 ?
N1 C3 1.45(5) . ?
N1 C1 1.456(19) . ?
N1 C5 1.500(18) . ?
C1 C2 1.487(19) . ?
C3 C4 1.55(7) . ?
C5 C6 1.495(19) . ?

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
S12 Cu1 S12 109.66(10) . 16_656 ?
S12 Cu1 S12 109.1(2) . 6_554 ?
S12 Cu1 S12 109.66(10) 16_656 6_554 ?
S12 Cu1 S12 109.66(10) . 11_666 ?
S12 Cu1 S12 109.1(2) 16_656 11_666 ?
S12 Cu1 S12 109.66(10) 6_554 11_666 ?
S3 In1 S4 116.05(18) . . ?
S3 In1 S2 115.38(17) . . ?
S4 In1 S2 107.60(17) . . ?
S3 In1 S1 102.9(2) . . ?
S4 In1 S1 106.80(18) . . ?
S2 In1 S1 107.4(2) . . ?
S2 In2 S5 108.45(17) . . ?
S2 In2 S6 110.94(17) . . ?
S5 In2 S6 108.34(15) . . ?
S2 In2 S7 107.13(15) . . ?
S5 In2 S7 109.75(16) . . ?
S6 In2 S7 112.16(15) . . ?
S3 In3 S9 108.12(17) . 11_666 ?
S3 In3 S6 111.83(18) . . ?
S9 In3 S6 108.55(15) 11_666 . ?
S3 In3 S8 108.57(16) . . ?
S9 In3 S8 109.02(16) 11_666 . ?
S6 In3 S8 110.68(15) . . ?
S14 In4 S4 107.72(15) 6_554 . ?
S14 In4 S7 110.43(16) 6_554 . ?
S4 In4 S7 108.39(16) . . ?
S14 In4 S8 108.39(16) 6_554 . ?
S4 In4 S8 110.39(16) . . ?
S7 In4 S8 111.46(14) . . ?
S9 In5 S5 106.23(16) . . ?
S9 In5 S10 110.30(14) . . ?
S5 In5 S10 109.99(16) . . ?
S9 In5 S11 108.43(16) . 16_656 ?
S5 In5 S11 110.43(15) . 16_656 ?
S10 In5 S11 111.33(15) . 16_656 ?
S12 Cu2 S11 111.85(15) . . ?
S12 Cu2 S10 111.18(15) . . ?
S11 Cu2 S10 105.16(14) . . ?
S12 Cu2 S6 114.04(14) . . ?
S11 Cu2 S6 107.63(15) . . ?
S10 Cu2 S6 106.43(16) . . ?
S12 In7 S11 111.05(14) . 16_656 ?
S12 In7 S13 112.31(16) . 6_554 ?
S11 In7 S13 106.76(15) 16_656 6_554 ?
S12 In7 S7 113.82(15) . . ?
S11 In7 S7 107.08(15) 16_656 . ?
S13 In7 S7 105.37(14) 6_554 . ?
S12 In8 S10 110.96(14) . 11_666 ?
S12 In8 S13 111.87(15) . . ?
S10 In8 S13 105.90(15) 11_666 . ?
S12 In8 S8 113.42(15) . . ?
S10 In8 S8 108.01(15) 11_666 . ?
S13 In8 S8 106.28(14) . . ?
S14 In9 S14 105.6(2) . 6_554 ?
S14 In9 S13 110.60(15) . . ?
S14 In9 S13 108.66(15) 6_554 . ?
S14 In9 S13 108.66(15) . 6_554 ?
S14 In9 S13 110.60(15) 6_554 6_554 ?
S13 In9 S13 112.53(18) . 6_554 ?
In2 S2 In1 105.86(19) . . ?
In3 S3 In1 104.0(2) . . ?
In4 S4 In1 104.64(16) . . ?
In2 S5 In5 106.30(18) . . ?
Cu2 S6 In2 108.06(18) . . ?
Cu2 S6 In3 107.72(18) . . ?
In2 S6 In3 107.87(15) . . ?
In7 S7 In4 107.80(17) . . ?
In7 S7 In2 106.89(14) . . ?
In4 S7 In2 107.60(17) . . ?
In8 S8 In4 107.57(17) . . ?
In8 S8 In3 107.51(15) . . ?
In4 S8 In3 108.63(17) . . ?
In3 S9 In5 108.30(18) 16_656 . ?
Cu2 S10 Cu4 108.24(18) . 16_656 ?
Cu2 S10 In8 108.24(18) . 16_656 ?
Cu4 S10 In8 0.00(9) 16_656 16_656 ?
Cu2 S10 In5 106.96(14) . . ?
Cu4 S10 In5 107.21(18) 16_656 . ?
In8 S10 In5 107.21(18) 16_656 . ?
Cu2 S11 Cu3 107.85(17) . 11_666 ?
Cu2 S11 In7 107.85(17) . 11_666 ?
Cu3 S11 In7 0.00(9) 11_666 11_666 ?
Cu2 S11 In5 107.24(14) . 11_666 ?
Cu3 S11 In5 107.19(17) 11_666 11_666 ?
In7 S11 In5 107.19(17) 11_666 11_666 ?
Cu1 S12 Cu2 110.79(15) . . ?
Cu1 S12 In7 110.56(18) . . ?
Cu2 S12 In7 108.68(18) . . ?
Cu1 S12 In8 110.71(18) . . ?
Cu2 S12 In8 107.62(17) . . ?
In7 S12 In8 108.38(15) . . ?
Cu3 S13 In7 0.00(8) 6_554 6_554 ?
Cu3 S13 In8 106.01(14) 6_554 . ?
In7 S13 In8 106.01(14) 6_554 . ?
Cu3 S13 In9 107.24(17) 6_554 . ?
In7 S13 In9 107.24(17) 6_554 . ?
In8 S13 In9 106.98(16) . . ?
In4 S14 In9 106.54(15) 6_554 . ?
C3 N1 C1 109(4) . . ?
C3 N1 C5 110(3) . . ?
C1 N1 C5 112(3) . . ?
N1 C1 C2 111(3) . . ?
N1 C3 C4 119(5) . . ?
C6 C5 N1 116(3) . . ?

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
C3 N1 C1 C2 -70(5) . . . . ?
C5 N1 C1 C2 168(3) . . . . ?
C1 N1 C3 C4 151(5) . . . . ?
C5 N1 C3 C4 -86(5) . . . . ?
C3 N1 C5 C6 -73(5) . . . . ?
C1 N1 C5 C6 49(5) . . . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.210

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.001 0.002 8858 3111 ' '
# Missing Reflections Below sin(th)/lambda= 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 1.399
2 2 0 1.979
0 4 0 2.799
0 1 1 1.112
-1 2 1 1.787
1 2 1 1.787
-2 3 1 2.667
0 3 1 2.270
2 3 1 2.667
-1 4 1 3.012
1 4 1 3.012
1 1 2 1.991
0 2 2 2.224
2 2 2 2.628
-1 3 2 2.808
0 4 2 3.290
0 1 3 2.686
-1 2 3 3.029
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL T in I4(1)/a
CELL   29.1076   29.1076   23.5668     90.00     90.00     90.00
SPGR I41/a
# Solvent Accessible Volume =    9026.3
# Electrons Found in S.A.V. =    3079.4
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.969 0.625 0.243 !       2.89 eA-3
C102 0.349 0.220 0.060 !       2.68 eA-3
Q103 0.930 0.282 0.195 !       2.68 eA-3
C104 0.568 0.740 0.068 !       2.65 eA-3
C105 0.170 0.959 0.008 !       2.60 eA-3
C106 0.186 0.936 0.033 !       2.59 eA-3
C107 0.372 0.344 0.047 !       2.51 eA-3
Q108 0.670 0.443 0.073 !       2.42 eA-3
C109 0.971 0.571 0.052 !       2.38 eA-3
C110 0.010 0.969 0.045 !       2.38 eA-3
C111 0.219 0.500 0.045 !       2.32 eA-3
C112 0.477 0.657 0.166 !       2.31 eA-3
C113 0.949 0.897 0.208 !       2.28 eA-3
Q114 0.064 0.257 0.196 !       2.24 eA-3
C115 0.236 0.080 0.235 !       2.21 eA-3
C116 0.111 0.962 0.058 !       2.21 eA-3
Q117 0.039 0.008 0.133 !       2.20 eA-3
C118 1.001 0.633 0.203 !       2.20 eA-3
C119 0.334 0.412 0.196 !       2.19 eA-3
Q120 0.122 0.149 0.070 !       2.17 eA-3
C121 0.857 0.539 0.056 !       2.16 eA-3
Q122 0.923 0.147 0.064 !       2.16 eA-3
Q123 0.890 0.134 0.070 !       2.16 eA-3
C124 0.273 0.133 0.167 !       2.14 eA-3
C125 0.612 0.947 0.233 !       2.13 eA-3
Q126 0.824 0.907 0.198 !       2.13 eA-3
C127 0.634 0.198 0.011 !       2.13 eA-3
C128 0.827 1.001 0.096 !       2.13 eA-3
Q129 0.335 0.010 0.008 !       2.12 eA-3
C130 0.257 0.194 0.198 !       2.12 eA-3
C131 0.693 0.086 0.158 !       2.12 eA-3
Q132 0.072 0.022 0.236 !       2.11 eA-3
C133 0.951 0.547 0.125 !       2.11 eA-3
C134 0.539 0.781 0.228 !       2.10 eA-3
C135 0.737 0.210 0.185 !       2.10 eA-3
Q136 0.814 0.079 0.007 !       2.10 eA-3
C137 0.797 0.428 0.203 !       2.09 eA-3
Q138 0.996 0.696 0.171 !       2.09 eA-3
C139 0.711 0.347 0.170 !       2.09 eA-3
Q140 0.890 0.334 0.155 !       2.08 eA-3
Q141 0.946 0.120 0.071 !       2.07 eA-3
C142 0.544 0.742 0.181 !       2.06 eA-3
Q143 0.154 0.227 0.086 !       2.06 eA-3
C144 0.323 0.205 0.057 !       2.06 eA-3
Q145 0.665 0.031 0.251 !       2.04 eA-3
Q146 0.525 0.397 0.103 !       2.04 eA-3
Q147 0.023 0.663 0.006 !       2.03 eA-3
C148 0.124 0.532 0.053 !       2.03 eA-3
C149 0.478 0.664 0.227 !       2.03 eA-3
C150 0.978 0.164 0.727 !       2.03 eA-3
C151 0.086 0.726 0.479 !       2.03 eA-3
C152 0.586 0.226 0.979 !       2.03 eA-3
C153 0.476 0.704 0.194 !       2.03 eA-3
C154 0.670 0.008 0.226 !       2.03 eA-3
Q155 0.880 0.097 0.076 !       2.02 eA-3
Q156 0.657 0.226-0.002 !       2.01 eA-3
Q157 0.507 0.263 0.007 !       2.01 eA-3
Q158 0.821 0.469 0.026 !       2.00 eA-3
Q159 0.474 0.094 0.749 !       2.00 eA-3
C160 0.485 0.155 0.781 !       2.00 eA-3
Q161 0.277 0.220 0.023 !       2.00 eA-3
Q162 0.123 0.290 0.099 !       1.99 eA-3
C163 0.343 0.345 0.127 !       1.99 eA-3
C164 0.183 0.954 0.044 !       1.98 eA-3
Q165 0.008 0.538 0.170 !       1.98 eA-3
C166 0.727 0.342 0.207 !       1.98 eA-3
Q167 0.861 0.741 0.140 !       1.97 eA-3
Q168 0.576 0.579 0.233 !       1.97 eA-3
Q169 0.015 0.986 0.151 !       1.97 eA-3
C170 0.227 0.476 0.080 !       1.97 eA-3
C171 0.194 0.456 0.009 !       1.96 eA-3
Q172 0.687 1.000 0.033 !       1.96 eA-3
C173 0.397 0.271 0.014 !       1.96 eA-3
Q174 0.134 0.655 0.085 !       1.95 eA-3
Q175 0.637 0.163 0.208 !       1.95 eA-3
C176 1.002 0.563 0.063 !       1.94 eA-3
C177 0.087 0.893 0.156 !       1.94 eA-3
C178 0.047 0.531 0.034 !       1.94 eA-3
C179 0.223 0.047 0.209 !       1.93 eA-3
Q180 0.017 0.886 0.107 !       1.93 eA-3
C181 0.752 0.984 0.031 !       1.92 eA-3
C182 0.269 0.362 0.242 !       1.92 eA-3
Q183 0.882 0.320 0.087 !       1.92 eA-3
Q184 0.022 0.430 0.172 !       1.91 eA-3
Q185 0.916 0.101 0.076 !       1.91 eA-3
Q186 0.054 0.979 0.147 !       1.91 eA-3
C187 0.956 0.642 0.201 !       1.90 eA-3
C188 0.283 0.447 0.072 !       1.90 eA-3
Q189 0.533 0.196 0.053 !       1.90 eA-3
C190 0.796 0.492 0.124 !       1.90 eA-3
C191 0.633 0.118 0.044 !       1.90 eA-3
C192 0.594 0.759 0.100 !       1.88 eA-3
Q193 0.107 0.960 0.155 !       1.88 eA-3
Q194 0.128 0.580 0.240 !       1.88 eA-3
Q195 0.319 0.445 0.145 !       1.88 eA-3
C196 0.029 0.952 0.068 !       1.88 eA-3
Q197 0.244 0.196 0.006 !       1.87 eA-3
C198 0.657 0.250 0.074 !       1.87 eA-3
C199 0.324 0.439 0.179 !       1.87 eA-3
;


_shelxl_version_number           2013-2






