# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_X
_database_code_depnum_ccdc_archive 'CCDC 1585856'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 In16 N15 O6 S35 Zn4'
_chemical_formula_weight         4301.47

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'
Zn Zn 0.2839 1.4301 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   20.8723(18)
_cell_length_b                   20.8723(18)
_cell_length_c                   35.981(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13575(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    32757
_cell_measurement_theta_min      2.0319
_cell_measurement_theta_max      27.5359

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_F_000             8288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2600
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1800
_exptl_absorpt_coefficient_mu    3.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku MM007'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            103765
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.032
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10539
_reflns_number_gt                9769
_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.
 
 _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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0700P)²+99.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10539
_refine_ls_number_parameters     600
_refine_ls_number_restraints     2281
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.333333 0.666667 0.63613(3) 0.0398(3) Uani 1 3 d S T P . .
Zn2 Zn 0.41106(4) 0.62345(4) 0.55067(2) 0.03804(18) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37635(2) 0.0502(2) Uani 1 3 d S T P . .
In2 In 0.45925(2) 0.74681(2) 0.46195(2) 0.04086(13) Uani 1 1 d . . . . .
In3 In 0.24557(3) 0.41930(2) 0.54918(2) 0.04241(13) Uani 1 1 d . . . . .
In4 In 0.37217(3) 0.50163(3) 0.63928(2) 0.04447(14) Uani 1 1 d . . . . .
In5 In 0.16461(3) 0.46411(3) 0.64008(2) 0.04522(14) Uani 1 1 d . . . . .
In6 In 0.20584(3) 0.30405(3) 0.63748(2) 0.05319(15) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30776(11) 0.0949(16) Uani 1 3 d S T P . .
S2 S 0.46261(10) 0.75119(11) 0.39410(5) 0.0532(4) Uani 1 1 d . . . . .
S3 S 0.58681(9) 0.82435(9) 0.48179(5) 0.0443(4) Uani 1 1 d . . . . .
S4 S 0.41615(9) 0.61938(9) 0.48537(5) 0.0401(3) Uani 1 1 d . . . . .
S5 S 0.37566(9) 0.50256(9) 0.57011(5) 0.0416(3) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57151(7) 0.0362(5) Uani 1 3 d S T P . .
S7 S 0.20415(12) 0.29357(10) 0.56999(5) 0.0535(4) Uani 1 1 d . . . . .
S8 S 0.16406(9) 0.46634(9) 0.57123(5) 0.0419(3) Uani 1 1 d . . . . .
S9 S 0.49624(11) 0.57725(11) 0.66428(6) 0.0553(5) Uani 1 1 d . . . . .
S10 S 0.29237(9) 0.54964(9) 0.66305(5) 0.0438(4) Uani 1 1 d . . . . .
S11 S 0.33123(11) 0.37800(10) 0.66357(5) 0.0526(4) Uani 1 1 d . . . . .
S12 S 0.12024(11) 0.34009(10) 0.66411(6) 0.0542(4) Uani 1 1 d . . . . .
S13 S 0.16308(19) 0.17783(14) 0.66163(9) 0.0910(8) Uani 1 1 d . . . . .
N1 N 0.3691(10) 0.3855(11) 0.4461(6) 0.136(6) Uani 0.5 1 d D U P A 1
N2 N 0.2737(11) 0.2890(12) 0.4215(6) 0.163(6) Uani 0.5 1 d D U P A 1
C1 C 0.3582(16) 0.4028(14) 0.4097(7) 0.177(8) Uani 0.5 1 d D U P A 1
H1A H 0.386448 0.447709 0.397555 0.213 Uiso 0.5 1 calc R U P A 1
C2 C 0.3007(15) 0.3436(15) 0.3959(6) 0.160(7) Uani 0.5 1 d D U P A 1
H2A H 0.281444 0.339970 0.372208 0.192 Uiso 0.5 1 calc R U P A 1
C3 C 0.3166(14) 0.3156(12) 0.4521(6) 0.161(7) Uani 0.5 1 d D U P A 1
C4 C 0.4273(12) 0.4391(14) 0.4692(8) 0.138(8) Uani 0.5 1 d D U P A 1
H4A H 0.455159 0.484410 0.455571 0.208 Uiso 0.5 1 calc R U P A 1
H4B H 0.406369 0.448119 0.490925 0.208 Uiso 0.5 1 calc R U P A 1
H4C H 0.459400 0.420703 0.476442 0.208 Uiso 0.5 1 calc R U P A 1
C5 C 0.3053(19) 0.2717(16) 0.4863(7) 0.150(8) Uani 0.5 1 d D U P A 1
H5A H 0.263362 0.223051 0.483041 0.224 Uiso 0.5 1 calc R U P A 1
H5B H 0.348585 0.267978 0.491008 0.224 Uiso 0.5 1 calc R U P A 1
H5C H 0.296630 0.295536 0.506902 0.224 Uiso 0.5 1 calc R U P A 1
C6 C 0.2079(14) 0.2153(14) 0.4185(8) 0.177(7) Uani 0.5 1 d D U P A 1
H6A H 0.216418 0.179087 0.431009 0.213 Uiso 0.5 1 calc R U P A 1
H6B H 0.196970 0.201250 0.392612 0.213 Uiso 0.5 1 calc R U P A 1
C7 C 0.1399(14) 0.218(2) 0.4375(9) 0.189(8) Uani 0.5 1 d D U P A 1
H7A H 0.147250 0.267682 0.436267 0.227 Uiso 0.5 1 calc R U P A 1
H7B H 0.094032 0.184597 0.424862 0.227 Uiso 0.5 1 calc R U P A 1
C8 C 0.1373(19) 0.195(2) 0.4771(8) 0.197(8) Uani 0.5 1 d D U P A 1
H8A H 0.161978 0.238262 0.492821 0.236 Uiso 0.5 1 calc R U P A 1
H8B H 0.163386 0.167345 0.479484 0.236 Uiso 0.5 1 calc R U P A 1
C9 C 0.057(2) 0.146(3) 0.4902(12) 0.265(17) Uani 0.5 1 d D U P A 1
H9A H 0.056099 0.131656 0.515583 0.397 Uiso 0.5 1 calc R U P A 1
H9B H 0.031037 0.173357 0.488195 0.397 Uiso 0.5 1 calc R U P A 1
H9C H 0.032442 0.102555 0.474880 0.397 Uiso 0.5 1 calc R U P A 1
N3 N 0.099(2) 0.3862(18) 0.4027(9) 0.182(9) Uani 0.3333 1 d D U P B 1
N4 N 0.1027(17) 0.4832(16) 0.3776(8) 0.184(8) Uani 0.3333 1 d D U P B 1
C11 C 0.067(3) 0.412(2) 0.4270(9) 0.174(9) Uani 0.3333 1 d D U P B 1
H11A H 0.047795 0.392346 0.450238 0.209 Uiso 0.3333 1 calc R U P B 1
C12 C 0.068(3) 0.470(2) 0.4119(10) 0.184(9) Uani 0.3333 1 d D U P B 1
H12A H 0.048074 0.497731 0.422366 0.221 Uiso 0.3333 1 calc R U P B 1
C13 C 0.121(2) 0.4316(19) 0.3731(9) 0.175(8) Uani 0.3333 1 d D U P B 1
C14 C 0.109(3) 0.324(2) 0.4078(13) 0.187(13) Uani 0.3333 1 d D U P B 1
H14A H 0.088388 0.300822 0.431276 0.280 Uiso 0.3333 1 calc R U P B 1
H14B H 0.084379 0.288708 0.388150 0.280 Uiso 0.3333 1 calc R U P B 1
H14C H 0.160817 0.339679 0.407360 0.280 Uiso 0.3333 1 calc R U P B 1
C15 C 0.156(3) 0.420(3) 0.3400(11) 0.209(13) Uani 0.3333 1 d D U P B 1
H15A H 0.163234 0.378524 0.344215 0.314 Uiso 0.3333 1 calc R U P B 1
H15B H 0.125247 0.410751 0.318695 0.314 Uiso 0.3333 1 calc R U P B 1
H15C H 0.203433 0.463570 0.335786 0.314 Uiso 0.3333 1 calc R U P B 1
C16 C 0.115(3) 0.5435(19) 0.3539(10) 0.171(9) Uani 0.3333 1 d D U P B 1
H16A H 0.157972 0.588085 0.362483 0.205 Uiso 0.3333 1 calc R U P B 1
H16B H 0.072539 0.551097 0.356160 0.205 Uiso 0.3333 1 calc R U P B 1
C17 C 0.125(3) 0.532(3) 0.3125(10) 0.188(10) Uani 0.3333 1 d D U P B 1
H17A H 0.106700 0.479947 0.307357 0.225 Uiso 0.3333 1 calc R U P B 1
H17B H 0.177143 0.559609 0.305832 0.225 Uiso 0.3333 1 calc R U P B 1
C18 C 0.080(3) 0.561(3) 0.2901(11) 0.194(13) Uani 0.3333 1 d D U P B 1
H18A H 0.028174 0.525849 0.291974 0.233 Uiso 0.3333 1 d R U P B 1
H18B H 0.094334 0.565480 0.264384 0.233 Uiso 0.3333 1 d R U P B 1
C19 C 0.103(4) 0.639(3) 0.305(2) 0.21(2) Uani 0.3333 1 d D U P B 1
H19A H 0.076558 0.657771 0.291878 0.317 Uiso 0.3333 1 d R U P B 1
H19B H 0.088878 0.632941 0.331078 0.317 Uiso 0.3333 1 d R U P B 1
H19C H 0.155338 0.672741 0.303338 0.317 Uiso 0.3333 1 d R U P B 1
N1B N 0.3715(12) 0.3597(13) 0.4799(6) 0.170(7) Uani 0.5 1 d D U P C 2
N2B N 0.2829(11) 0.2734(12) 0.4462(7) 0.163(6) Uani 0.5 1 d D U P C 2
C1B C 0.3355(16) 0.2964(16) 0.5013(7) 0.177(8) Uani 0.5 1 d D U P C 2
H1B H 0.346800 0.291135 0.525721 0.212 Uiso 0.5 1 calc R U P C 2
C2B C 0.2807(18) 0.2431(14) 0.4802(8) 0.174(7) Uani 0.5 1 d D U P C 2
H2B H 0.247718 0.194886 0.487582 0.209 Uiso 0.5 1 calc R U P C 2
C3B C 0.3379(15) 0.3452(12) 0.4470(7) 0.168(7) Uani 0.5 1 d D U P C 2
C4B C 0.4340(16) 0.4280(16) 0.4932(10) 0.208(13) Uani 0.5 1 d D U P C 2
H4D H 0.445600 0.421370 0.518176 0.312 Uiso 0.5 1 calc R U P C 2
H4E H 0.475987 0.441321 0.477462 0.312 Uiso 0.5 1 calc R U P C 2
H4F H 0.421748 0.466660 0.492621 0.312 Uiso 0.5 1 calc R U P C 2
C5B C 0.3570(19) 0.3933(17) 0.4144(8) 0.162(9) Uani 0.5 1 d D U P C 2
H5D H 0.322474 0.367353 0.394709 0.243 Uiso 0.5 1 calc R U P C 2
H5E H 0.354802 0.436874 0.420719 0.243 Uiso 0.5 1 calc R U P C 2
H5F H 0.406069 0.407291 0.406263 0.243 Uiso 0.5 1 calc R U P C 2
C6B C 0.2364(13) 0.2370(17) 0.4143(8) 0.176(7) Uani 0.5 1 d D U P C 2
H6C H 0.233514 0.189578 0.410838 0.211 Uiso 0.5 1 calc R U P C 2
H6D H 0.259531 0.266673 0.392378 0.211 Uiso 0.5 1 calc R U P C 2
C7B C 0.1567(14) 0.2243(16) 0.4177(10) 0.190(8) Uani 0.5 1 d D U P C 2
H7C H 0.143669 0.241738 0.395508 0.228 Uiso 0.5 1 calc R U P C 2
H7D H 0.152764 0.250480 0.439011 0.228 Uiso 0.5 1 calc R U P C 2
C8B C 0.1044(17) 0.1385(16) 0.4224(12) 0.202(9) Uani 0.5 1 d D U P C 2
H8C H 0.082378 0.116144 0.398666 0.242 Uiso 0.5 1 calc R U P C 2
H8D H 0.132418 0.115940 0.431349 0.242 Uiso 0.5 1 calc R U P C 2
C9B C 0.0435(18) 0.126(2) 0.4506(12) 0.202(15) Uani 0.5 1 d D U P C 2
H9D H 0.010692 0.074185 0.454063 0.304 Uiso 0.5 1 calc R U P C 2
H9E H 0.065958 0.148425 0.473975 0.304 Uiso 0.5 1 calc R U P C 2
H9F H 0.016126 0.148628 0.441428 0.304 Uiso 0.5 1 calc R U P C 2
N3B N 0.0943(19) 0.4468(19) 0.4070(9) 0.185(9) Uani 0.3333 1 d D U P D 2
N4B N 0.1186(17) 0.3663(18) 0.3814(9) 0.181(9) Uani 0.3333 1 d D U P D 2
C11B C 0.084(3) 0.396(2) 0.4332(9) 0.191(9) Uani 0.3333 1 d D U P D 2
H11B H 0.069908 0.395267 0.457701 0.229 Uiso 0.3333 1 calc R U P D 2
C12B C 0.098(3) 0.346(2) 0.4179(10) 0.167(9) Uani 0.3333 1 d D U P D 2
H12B H 0.094785 0.304846 0.429652 0.200 Uiso 0.3333 1 calc R U P D 2
C13B C 0.115(2) 0.4282(19) 0.3757(9) 0.171(8) Uani 0.3333 1 d D U P D 2
C14B C 0.084(3) 0.511(2) 0.4110(14) 0.201(14) Uani 0.3333 1 d D U P D 2
H14D H 0.069254 0.512625 0.436026 0.302 Uiso 0.3333 1 calc R U P D 2
H14E H 0.130031 0.554875 0.405716 0.302 Uiso 0.3333 1 calc R U P D 2
H14F H 0.046882 0.506254 0.394024 0.302 Uiso 0.3333 1 calc R U P D 2
C15B C 0.132(3) 0.471(3) 0.3409(11) 0.209(13) Uani 0.3333 1 d D U P D 2
H15D H 0.145248 0.447569 0.322007 0.314 Uiso 0.3333 1 calc R U P D 2
H15E H 0.088465 0.472677 0.333028 0.314 Uiso 0.3333 1 calc R U P D 2
H15F H 0.171553 0.520305 0.345008 0.314 Uiso 0.3333 1 calc R U P D 2
C16B C 0.136(2) 0.326(2) 0.3549(12) 0.185(9) Uani 0.3333 1 d D U P D 2
H16C H 0.090012 0.286000 0.345295 0.222 Uiso 0.3333 1 calc R U P D 2
H16D H 0.160997 0.304050 0.367887 0.222 Uiso 0.3333 1 calc R U P D 2
C17B C 0.184(2) 0.370(3) 0.3216(11) 0.193(10) Uani 0.3333 1 d D U P D 2
H17C H 0.207367 0.422478 0.326179 0.232 Uiso 0.3333 1 calc R U P D 2
H17D H 0.154535 0.357944 0.299310 0.232 Uiso 0.3333 1 calc R U P D 2
C18B C 0.244(3) 0.347(3) 0.3169(18) 0.210(13) Uani 0.3333 1 d D U P D 2
H18C H 0.229951 0.298309 0.308378 0.252 Uiso 0.3333 1 d R U P D 2
H18D H 0.262592 0.352359 0.341838 0.252 Uiso 0.3333 1 d R U P D 2
C19B C 0.315(2) 0.411(3) 0.3002(13) 0.136(14) Uani 0.3333 1 d D U P D 2
H19D H 0.356480 0.402954 0.300808 0.205 Uiso 0.3333 1 d R U P D 2
H19E H 0.296820 0.405134 0.275208 0.205 Uiso 0.3333 1 d R U P D 2
H19F H 0.329730 0.459624 0.308938 0.205 Uiso 0.3333 1 d R U P D 2
N5A N 0.2664(14) 0.3700(14) 0.750000 0.083(6) Uani 0.5 2 d S TU P E 1
N5B N 0.1909(15) 0.3590(15) 0.750000 0.085(6) Uani 0.5 2 d S TU P E 2
C21 C 0.2491(10) 0.4303(10) 0.750000 0.094(5) Uani 1 2 d S TU P . .
C22 C 0.2083(11) 0.2973(10) 0.750000 0.101(5) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.177(10) Uani 1 6 d S TU P F 1
C25 C 0.378(3) 0.644(3) 0.750000 0.199(17) Uani 0.6667 2 d S TU P F 1
N10 N 0.381(2) 0.814(2) 0.750000 0.198(13) Uani 0.6667 2 d S TU P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S6 2.325(3) . ?
Zn1 S10 2.3551(17) 3_565 ?
Zn1 S10 2.3551(17) 2_665 ?
Zn1 S10 2.3551(17) . ?
Zn2 S6 2.3391(11) . ?
Zn2 S8 2.3518(18) 2_665 ?
Zn2 S5 2.3533(17) . ?
Zn2 S4 2.3556(18) . ?
In1 S2 2.458(2) 2_665 ?
In1 S2 2.458(2) 3_565 ?
In1 S2 2.458(2) . ?
In1 S1 2.468(4) . ?
In2 S3 2.4307(18) . ?
In2 S2 2.4427(19) . ?
In2 S4 2.4900(16) . ?
In2 S4 2.4906(17) 2_665 ?
In3 S3 2.4295(18) 3_565 ?
In3 S7 2.4344(18) . ?
In3 S8 2.4816(17) . ?
In3 S5 2.4983(18) . ?
In4 S9 2.433(2) . ?
In4 S11 2.4386(18) . ?
In4 S10 2.4858(18) . ?
In4 S5 2.4897(18) . ?
In5 S12 2.4307(19) . ?
In5 S9 2.4356(19) 3_565 ?
In5 S8 2.4780(18) . ?
In5 S10 2.4940(18) . ?
In6 S7 2.437(2) . ?
In6 S12 2.454(2) . ?
In6 S11 2.464(2) . ?
In6 S13 2.478(2) . ?
N1 C3 1.332(14) . ?
N1 C1 1.409(16) . ?
N1 C4 1.434(14) . ?
N2 C2 1.349(15) . ?
N2 C3 1.351(15) . ?
N2 C6 1.467(14) . ?
C1 C2 1.314(16) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C5 1.480(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.600(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.500(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.543(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N3 C13 1.344(15) . ?
N3 C11 1.369(16) . ?
N3 C14 1.430(15) . ?
N4 C13 1.316(15) . ?
N4 C12 1.392(16) . ?
N4 C16 1.437(15) . ?
C11 C12 1.323(17) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C15 1.485(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.542(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.567(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.55(2) . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9599 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9602 . ?
C19 H19C 0.9598 . ?
N1B C3B 1.332(15) . ?
N1B C1B 1.382(16) . ?
N1B C4B 1.450(15) . ?
N2B C3B 1.358(15) . ?
N2B C2B 1.368(16) . ?
N2B C6B 1.447(14) . ?
C1B C2B 1.360(16) . ?
C1B H1B 0.9300 . ?
C2B H2B 0.9300 . ?
C3B C5B 1.466(15) . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5B H5D 0.9600 . ?
C5B H5E 0.9600 . ?
C5B H5F 0.9600 . ?
C6B C7B 1.552(18) . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B C8B 1.573(19) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B C9B 1.547(19) . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
N3B C13B 1.333(15) . ?
N3B C11B 1.359(16) . ?
N3B C14B 1.454(15) . ?
N4B C13B 1.349(15) . ?
N4B C12B 1.377(16) . ?
N4B C16B 1.433(15) . ?
C11B C12B 1.326(17) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C15B 1.474(15) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.535(19) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.55(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C19B 1.52(2) . ?
C18B H18C 0.9601 . ?
C18B H18D 0.9602 . ?
C19B H19D 0.9595 . ?
C19B H19E 0.9603 . ?
C19B H19F 0.9599 . ?
N5A C22 1.39(3) . ?
N5A C21 1.47(3) . ?
N5B C21 1.37(3) . ?
N5B C22 1.50(3) . ?
N7 C25 1.23(5) 2_665 ?
N7 C25 1.23(5) 3_565 ?
N7 C25 1.23(5) . ?

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
S6 Zn1 S10 114.28(5) . 3_565 ?
S6 Zn1 S10 114.28(5) . 2_665 ?
S10 Zn1 S10 104.26(6) 3_565 2_665 ?
S6 Zn1 S10 114.28(5) . . ?
S10 Zn1 S10 104.26(6) 3_565 . ?
S10 Zn1 S10 104.26(6) 2_665 . ?
S6 Zn2 S8 112.39(6) . 2_665 ?
S6 Zn2 S5 114.32(6) . . ?
S8 Zn2 S5 105.55(6) 2_665 . ?
S6 Zn2 S4 112.71(8) . . ?
S8 Zn2 S4 106.48(6) 2_665 . ?
S5 Zn2 S4 104.68(6) . . ?
S2 In1 S2 113.50(4) 2_665 3_565 ?
S2 In1 S2 113.50(4) 2_665 . ?
S2 In1 S2 113.50(4) 3_565 . ?
S2 In1 S1 105.06(5) 2_665 . ?
S2 In1 S1 105.06(5) 3_565 . ?
S2 In1 S1 105.06(5) . . ?
S3 In2 S2 105.50(6) . . ?
S3 In2 S4 107.60(6) . . ?
S2 In2 S4 111.50(6) . . ?
S3 In2 S4 110.70(6) . 2_665 ?
S2 In2 S4 109.57(6) . 2_665 ?
S4 In2 S4 111.77(7) . 2_665 ?
S3 In3 S7 105.81(6) 3_565 . ?
S3 In3 S8 107.27(6) 3_565 . ?
S7 In3 S8 112.58(6) . . ?
S3 In3 S5 111.09(6) 3_565 . ?
S7 In3 S5 109.50(6) . . ?
S8 In3 S5 110.50(6) . . ?
S9 In4 S11 104.49(7) . . ?
S9 In4 S10 108.76(7) . . ?
S11 In4 S10 110.63(6) . . ?
S9 In4 S5 110.31(7) . . ?
S11 In4 S5 111.09(6) . . ?
S10 In4 S5 111.32(6) . . ?
S12 In5 S9 106.17(7) . 3_565 ?
S12 In5 S8 111.88(6) . . ?
S9 In5 S8 109.89(7) 3_565 . ?
S12 In5 S10 110.25(7) . . ?
S9 In5 S10 109.25(7) 3_565 . ?
S8 In5 S10 109.34(6) . . ?
S7 In6 S12 115.89(7) . . ?
S7 In6 S11 113.51(7) . . ?
S12 In6 S11 111.55(7) . . ?
S7 In6 S13 105.82(9) . . ?
S12 In6 S13 104.99(9) . . ?
S11 In6 S13 103.74(9) . . ?
In2 S2 In1 103.43(7) . . ?
In3 S3 In2 104.78(6) 2_665 . ?
Zn2 S4 In2 107.32(6) . . ?
Zn2 S4 In2 107.95(6) . 3_565 ?
In2 S4 In2 106.51(6) . 3_565 ?
Zn2 S5 In4 107.32(7) . . ?
Zn2 S5 In3 107.79(6) . . ?
In4 S5 In3 106.17(6) . . ?
Zn1 S6 Zn2 108.69(6) . 2_665 ?
Zn1 S6 Zn2 108.69(6) . 3_565 ?
Zn2 S6 Zn2 110.24(6) 2_665 3_565 ?
Zn1 S6 Zn2 108.70(6) . . ?
Zn2 S6 Zn2 110.24(6) 2_665 . ?
Zn2 S6 Zn2 110.24(6) 3_565 . ?
In3 S7 In6 103.20(7) . . ?
Zn2 S8 In5 109.35(7) 3_565 . ?
Zn2 S8 In3 108.90(7) 3_565 . ?
In5 S8 In3 107.55(6) . . ?
In4 S9 In5 104.03(7) . 2_665 ?
Zn1 S10 In4 107.92(7) . . ?
Zn1 S10 In5 108.05(7) . . ?
In4 S10 In5 106.84(7) . . ?
In4 S11 In6 103.11(7) . . ?
In5 S12 In6 103.86(7) . . ?
C3 N1 C1 106.3(10) . . ?
C3 N1 C4 132.3(15) . . ?
C1 N1 C4 121.4(15) . . ?
C2 N2 C3 107.3(10) . . ?
C2 N2 C6 127.8(15) . . ?
C3 N2 C6 124.8(15) . . ?
C2 C1 N1 107.4(11) . . ?
C2 C1 H1A 126.3 . . ?
N1 C1 H1A 126.3 . . ?
C1 C2 N2 109.7(12) . . ?
C1 C2 H2A 125.2 . . ?
N2 C2 H2A 125.2 . . ?
N1 C3 N2 109.4(10) . . ?
N1 C3 C5 127.0(15) . . ?
N2 C3 C5 123.7(14) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 108.4(15) . . ?
N2 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C6 106.4(17) . . ?
C8 C7 H7A 110.4 . . ?
C6 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 C9 110.7(18) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 N3 C11 106.6(10) . . ?
C13 N3 C14 126.3(17) . . ?
C11 N3 C14 127.1(17) . . ?
C13 N4 C12 106.9(10) . . ?
C13 N4 C16 130.5(15) . . ?
C12 N4 C16 122.6(16) . . ?
C12 C11 N3 108.7(12) . . ?
C12 C11 H11A 125.7 . . ?
N3 C11 H11A 125.7 . . ?
C11 C12 N4 107.6(11) . . ?
C11 C12 H12A 126.2 . . ?
N4 C12 H12A 126.2 . . ?
N4 C13 N3 110.2(11) . . ?
N4 C13 C15 126.9(16) . . ?
N3 C13 C15 122.7(16) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 114.4(18) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 106.1(17) . . ?
C16 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
C16 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C17 106.8(18) . . ?
C19 C18 H18A 114.0 . . ?
C17 C18 H18A 110.0 . . ?
C19 C18 H18B 108.3 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 107.1 . . ?
H19A C19 H19B 109.4 . . ?
C18 C19 H19C 112.9 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3B N1B C1B 107.7(10) . . ?
C3B N1B C4B 128.9(16) . . ?
C1B N1B C4B 123.3(16) . . ?
C3B N2B C2B 107.7(10) . . ?
C3B N2B C6B 124.9(15) . . ?
C2B N2B C6B 127.4(15) . . ?
C2B C1B N1B 107.7(11) . . ?
C2B C1B H1B 126.1 . . ?
N1B C1B H1B 126.1 . . ?
C1B C2B N2B 107.6(11) . . ?
C1B C2B H2B 126.2 . . ?
N2B C2B H2B 126.2 . . ?
N1B C3B N2B 109.3(10) . . ?
N1B C3B C5B 128.7(15) . . ?
N2B C3B C5B 121.9(15) . . ?
N1B C4B H4D 109.5 . . ?
N1B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
N1B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C3B C5B H5D 109.5 . . ?
C3B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C3B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
N2B C6B C7B 114.2(16) . . ?
N2B C6B H6C 108.7 . . ?
C7B C6B H6C 108.7 . . ?
N2B C6B H6D 108.7 . . ?
C7B C6B H6D 108.7 . . ?
H6C C6B H6D 107.6 . . ?
C6B C7B C8B 106.1(17) . . ?
C6B C7B H7C 110.5 . . ?
C8B C7B H7C 110.5 . . ?
C6B C7B H7D 110.5 . . ?
C8B C7B H7D 110.5 . . ?
H7C C7B H7D 108.7 . . ?
C9B C8B C7B 107.6(17) . . ?
C9B C8B H8C 110.2 . . ?
C7B C8B H8C 110.2 . . ?
C9B C8B H8D 110.2 . . ?
C7B C8B H8D 110.2 . . ?
H8C C8B H8D 108.5 . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C13B N3B C11B 107.6(11) . . ?
C13B N3B C14B 124.4(16) . . ?
C11B N3B C14B 128.0(17) . . ?
C13B N4B C12B 106.4(10) . . ?
C13B N4B C16B 127.6(15) . . ?
C12B N4B C16B 125.9(16) . . ?
C12B C11B N3B 108.5(12) . . ?
C12B C11B H11B 125.8 . . ?
N3B C11B H11B 125.8 . . ?
C11B C12B N4B 108.2(12) . . ?
C11B C12B H12B 125.9 . . ?
N4B C12B H12B 125.9 . . ?
N3B C13B N4B 109.3(10) . . ?
N3B C13B C15B 123.7(16) . . ?
N4B C13B C15B 127.0(16) . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N4B C16B C17B 117.2(19) . . ?
N4B C16B H16C 108.0 . . ?
C17B C16B H16C 108.0 . . ?
N4B C16B H16D 108.0 . . ?
C17B C16B H16D 108.0 . . ?
H16C C16B H16D 107.2 . . ?
C16B C17B C18B 107.3(18) . . ?
C16B C17B H17C 110.3 . . ?
C18B C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C18B C17B H17D 110.3 . . ?
H17C C17B H17D 108.5 . . ?
C19B C18B C17B 111(2) . . ?
C19B C18B H18C 116.9 . . ?
C17B C18B H18C 119.0 . . ?
C19B C18B H18D 96.7 . . ?
C17B C18B H18D 101.4 . . ?
H18C C18B H18D 108.1 . . ?
C18B C19B H19D 114.0 . . ?
C18B C19B H19E 96.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 117.0 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.4 . . ?
C22 N5A C21 119(2) . . ?
C21 N5B C22 118(2) . . ?
C25 N7 C25 120.00(3) 2_665 3_565 ?
C25 N7 C25 120.00(8) 2_665 . ?
C25 N7 C25 120.00(6) 3_565 . ?

_refine_diff_density_max         2.261
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.188


# start Validation Reply Form
_vrf_CHEMW03_X                   
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details.
;
_vrf_PLAT601_X                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        569 Ang**3
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details.
;
_vrf_PLAT043_X                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     448.84 Check 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1585857'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Mn4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 In16 Mn4 N15 O6 S35'
_chemical_formula_weight         4259.75

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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   20.851(6)
_cell_length_b                   20.851(6)
_cell_length_c                   36.270(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13657(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    34059
_cell_measurement_theta_min      2.0272
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_F_000             8208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1100
_exptl_absorpt_coefficient_mu    3.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku MM007'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            102573
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10578
_reflns_number_gt                9403
_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. 
  
 _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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0200P)²+320.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10578
_refine_ls_number_parameters     600
_refine_ls_number_restraints     2299
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.333333 0.666667 0.63790(8) 0.0487(6) Uani 1 3 d S T P . .
Mn2 Mn 0.41318(9) 0.62159(9) 0.55044(4) 0.0463(4) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37666(4) 0.0606(4) Uani 1 3 d S T P . .
In2 In 0.46032(4) 0.74720(4) 0.46119(2) 0.0501(2) Uani 1 1 d . . . . .
In3 In 0.24346(5) 0.41535(4) 0.54978(2) 0.0523(2) Uani 1 1 d . . . . .
In4 In 0.37103(5) 0.49795(5) 0.63976(2) 0.0541(2) Uani 1 1 d . . . . .
In5 In 0.16191(5) 0.46073(5) 0.64064(2) 0.0554(2) Uani 1 1 d . . . . .
In6 In 0.20345(6) 0.30105(5) 0.63772(3) 0.0662(3) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30787(18) 0.106(3) Uani 1 3 d S T P . .
S2 S 0.46311(17) 0.75141(18) 0.39370(8) 0.0578(7) Uani 1 1 d . . . . .
S3 S 0.58762(15) 0.82432(15) 0.48252(8) 0.0506(6) Uani 1 1 d . . . . .
S4 S 0.41648(15) 0.61865(15) 0.48319(8) 0.0489(6) Uani 1 1 d . . . . .
S5 S 0.37383(16) 0.49653(15) 0.57108(8) 0.0508(6) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57166(13) 0.0471(10) Uani 1 3 d S T P . .
S7 S 0.2007(2) 0.28920(16) 0.57070(9) 0.0624(8) Uani 1 1 d . . . . .
S8 S 0.16095(15) 0.46101(15) 0.57218(8) 0.0503(6) Uani 1 1 d . . . . .
S9 S 0.49603(18) 0.57597(17) 0.66381(9) 0.0604(8) Uani 1 1 d . . . . .
S10 S 0.28986(17) 0.54431(16) 0.66421(8) 0.0541(7) Uani 1 1 d . . . . .
S11 S 0.3295(2) 0.37384(18) 0.66391(9) 0.0645(8) Uani 1 1 d . . . . .
S12 S 0.11683(19) 0.33629(18) 0.66445(10) 0.0675(8) Uani 1 1 d . . . . .
S13 S 0.1603(3) 0.1743(3) 0.66194(17) 0.1212(19) Uani 1 1 d . . . . .
N1 N 0.3701(17) 0.3848(16) 0.4508(9) 0.187(8) Uani 0.5 1 d D U P A 1
N2 N 0.2807(16) 0.2999(17) 0.4177(8) 0.196(8) Uani 0.5 1 d D U P A 1
C1 C 0.372(2) 0.4159(18) 0.4172(11) 0.187(9) Uani 0.5 1 d D U P A 1
H1A H 0.405279 0.463994 0.409780 0.224 Uiso 0.5 1 calc R U P A 1
C2 C 0.316(2) 0.364(2) 0.3970(10) 0.197(8) Uani 0.5 1 d D U P A 1
H2A H 0.304226 0.369642 0.373103 0.236 Uiso 0.5 1 calc R U P A 1
C3 C 0.315(2) 0.3149(17) 0.4507(8) 0.193(8) Uani 0.5 1 d D U P A 1
C4 C 0.422(2) 0.425(2) 0.4806(11) 0.174(12) Uani 0.5 1 d D U P A 1
H4A H 0.455841 0.474678 0.472824 0.260 Uiso 0.5 1 calc R U P A 1
H4B H 0.395081 0.426034 0.501855 0.260 Uiso 0.5 1 calc R U P A 1
H4C H 0.449205 0.400456 0.486814 0.260 Uiso 0.5 1 calc R U P A 1
C5 C 0.293(3) 0.261(2) 0.4810(11) 0.189(11) Uani 0.5 1 d D U P A 1
H5A H 0.251214 0.214697 0.473376 0.284 Uiso 0.5 1 calc R U P A 1
H5B H 0.333276 0.253735 0.487435 0.284 Uiso 0.5 1 calc R U P A 1
H5C H 0.278953 0.279409 0.502066 0.284 Uiso 0.5 1 calc R U P A 1
C6 C 0.2177(19) 0.232(2) 0.4060(10) 0.201(9) Uani 0.5 1 d D U P A 1
H6A H 0.218121 0.190471 0.418271 0.241 Uiso 0.5 1 calc R U P A 1
H6B H 0.220613 0.225606 0.379645 0.241 Uiso 0.5 1 calc R U P A 1
C7 C 0.1435(18) 0.230(3) 0.4152(12) 0.214(9) Uani 0.5 1 d D U P A 1
H7A H 0.148614 0.278570 0.410998 0.257 Uiso 0.5 1 calc R U P A 1
H7B H 0.103361 0.194149 0.399996 0.257 Uiso 0.5 1 calc R U P A 1
C8 C 0.128(3) 0.209(3) 0.4568(11) 0.206(9) Uani 0.5 1 d D U P A 1
H8A H 0.161028 0.191501 0.465606 0.247 Uiso 0.5 1 calc R U P A 1
H8B H 0.136800 0.251189 0.471402 0.247 Uiso 0.5 1 calc R U P A 1
C9 C 0.047(3) 0.147(3) 0.4605(16) 0.236(18) Uani 0.5 1 d D U P A 1
H9A H 0.036701 0.132579 0.485954 0.354 Uiso 0.5 1 calc R U P A 1
H9B H 0.015424 0.164394 0.451891 0.354 Uiso 0.5 1 calc R U P A 1
H9C H 0.039556 0.104941 0.446118 0.354 Uiso 0.5 1 calc R U P A 1
N3 N 0.102(3) 0.386(3) 0.4025(13) 0.218(11) Uani 0.3333 1 d D U P B 1
N4 N 0.104(3) 0.483(2) 0.3779(13) 0.218(11) Uani 0.3333 1 d D U P B 1
C11 C 0.079(4) 0.418(4) 0.4288(13) 0.217(12) Uani 0.3333 1 d D U P B 1
H11A H 0.065254 0.400603 0.452735 0.261 Uiso 0.3333 1 calc R U P B 1
C12 C 0.081(4) 0.477(4) 0.4141(14) 0.221(12) Uani 0.3333 1 d D U P B 1
H12A H 0.068578 0.508713 0.426107 0.265 Uiso 0.3333 1 calc R U P B 1
C13 C 0.117(3) 0.427(3) 0.3718(12) 0.217(11) Uani 0.3333 1 d D U P B 1
C14 C 0.110(5) 0.322(3) 0.4077(19) 0.220(16) Uani 0.3333 1 d D U P B 1
H14A H 0.095266 0.303417 0.432309 0.329 Uiso 0.3333 1 calc R U P B 1
H14B H 0.079215 0.284234 0.390320 0.329 Uiso 0.3333 1 calc R U P B 1
H14C H 0.160750 0.335270 0.403937 0.329 Uiso 0.3333 1 calc R U P B 1
C15 C 0.142(4) 0.411(4) 0.3367(14) 0.235(15) Uani 0.3333 1 d D U P B 1
H15A H 0.147439 0.368557 0.339639 0.353 Uiso 0.3333 1 calc R U P B 1
H15B H 0.105938 0.401873 0.317842 0.353 Uiso 0.3333 1 calc R U P B 1
H15C H 0.188627 0.453051 0.329731 0.353 Uiso 0.3333 1 calc R U P B 1
C16 C 0.111(4) 0.540(3) 0.3531(14) 0.212(12) Uani 0.3333 1 d D U P B 1
H16A H 0.150875 0.587279 0.361985 0.255 Uiso 0.3333 1 calc R U P B 1
H16B H 0.065824 0.542158 0.353686 0.255 Uiso 0.3333 1 calc R U P B 1
C17 C 0.128(4) 0.529(4) 0.3128(16) 0.218(13) Uani 0.3333 1 d D U P B 1
H17A H 0.105632 0.476943 0.307139 0.262 Uiso 0.3333 1 calc R U P B 1
H17B H 0.180945 0.552587 0.308892 0.262 Uiso 0.3333 1 calc R U P B 1
C18 C 0.094(5) 0.566(4) 0.2878(15) 0.223(15) Uani 0.3333 1 d D U P B 1
H18A H 0.042425 0.531043 0.289668 0.268 Uiso 0.3333 1 d R U P B 1
H18B H 0.108585 0.570671 0.262078 0.268 Uiso 0.3333 1 d R U P B 1
C19 C 0.116(5) 0.642(4) 0.305(3) 0.20(2) Uani 0.3333 1 d D U P B 1
H19A H 0.089540 0.661240 0.291032 0.306 Uiso 0.3333 1 d R U P B 1
H19B H 0.101860 0.636410 0.330233 0.306 Uiso 0.3333 1 d R U P B 1
H19C H 0.168319 0.676210 0.302492 0.306 Uiso 0.3333 1 d R U P B 1
N1B N 0.3758(17) 0.3807(18) 0.4659(9) 0.191(9) Uani 0.5 1 d D U P C 2
N2B N 0.2831(16) 0.2749(16) 0.4487(9) 0.195(8) Uani 0.5 1 d D U P C 2
C1B C 0.357(2) 0.333(2) 0.4953(9) 0.192(9) Uani 0.5 1 d D U P C 2
H1B H 0.380298 0.344633 0.518214 0.231 Uiso 0.5 1 calc R U P C 2
C2B C 0.300(3) 0.268(2) 0.4850(10) 0.197(8) Uani 0.5 1 d D U P C 2
H2B H 0.276438 0.225740 0.499519 0.236 Uiso 0.5 1 calc R U P C 2
C3B C 0.330(2) 0.3438(17) 0.4379(9) 0.197(8) Uani 0.5 1 d D U P C 2
C4B C 0.436(2) 0.457(2) 0.4634(13) 0.206(14) Uani 0.5 1 d D U P C 2
H4D H 0.460913 0.472208 0.486649 0.309 Uiso 0.5 1 calc R U P C 2
H4E H 0.469667 0.461515 0.444529 0.309 Uiso 0.5 1 calc R U P C 2
H4F H 0.415370 0.488514 0.457505 0.309 Uiso 0.5 1 calc R U P C 2
C5B C 0.333(3) 0.378(2) 0.4022(10) 0.178(11) Uani 0.5 1 d D U P C 2
H5D H 0.372829 0.428410 0.402317 0.267 Uiso 0.5 1 calc R U P C 2
H5E H 0.341169 0.351128 0.383039 0.267 Uiso 0.5 1 calc R U P C 2
H5F H 0.287045 0.376829 0.397938 0.267 Uiso 0.5 1 calc R U P C 2
C6B C 0.2250(18) 0.2160(19) 0.4276(12) 0.197(8) Uani 0.5 1 d D U P C 2
H6C H 0.221974 0.169647 0.434497 0.237 Uiso 0.5 1 calc R U P C 2
H6D H 0.237799 0.224417 0.401683 0.237 Uiso 0.5 1 calc R U P C 2
C7B C 0.1485(18) 0.209(2) 0.4331(16) 0.210(9) Uani 0.5 1 d D U P C 2
H7C H 0.144518 0.245696 0.418562 0.253 Uiso 0.5 1 calc R U P C 2
H7D H 0.141071 0.216005 0.458859 0.253 Uiso 0.5 1 calc R U P C 2
C8B C 0.090(2) 0.130(2) 0.4205(14) 0.209(10) Uani 0.5 1 d D U P C 2
H8C H 0.069394 0.131352 0.396643 0.251 Uiso 0.5 1 calc R U P C 2
H8D H 0.111541 0.098231 0.418498 0.251 Uiso 0.5 1 calc R U P C 2
C9B C 0.028(2) 0.100(3) 0.4502(17) 0.234(18) Uani 0.5 1 d D U P C 2
H9D H -0.009603 0.050448 0.443678 0.351 Uiso 0.5 1 calc R U P C 2
H9E H 0.049303 0.098342 0.473606 0.351 Uiso 0.5 1 calc R U P C 2
H9F H 0.007385 0.131283 0.451869 0.351 Uiso 0.5 1 calc R U P C 2
N3B N 0.086(3) 0.439(3) 0.4073(13) 0.218(11) Uani 0.3333 1 d D U P D 2
N4B N 0.122(3) 0.364(3) 0.3850(13) 0.218(11) Uani 0.3333 1 d D U P D 2
C11B C 0.070(4) 0.384(4) 0.4326(13) 0.221(12) Uani 0.3333 1 d D U P D 2
H11B H 0.046540 0.379891 0.455195 0.265 Uiso 0.3333 1 calc R U P D 2
C12B C 0.092(4) 0.339(3) 0.4197(14) 0.213(12) Uani 0.3333 1 d D U P D 2
H12B H 0.087331 0.297874 0.431738 0.256 Uiso 0.3333 1 calc R U P D 2
C13B C 0.119(3) 0.426(3) 0.3784(12) 0.216(11) Uani 0.3333 1 d D U P D 2
C14B C 0.073(5) 0.501(4) 0.4098(19) 0.222(16) Uani 0.3333 1 d D U P D 2
H14D H 0.049395 0.498561 0.432734 0.333 Uiso 0.3333 1 calc R U P D 2
H14E H 0.119918 0.546344 0.408577 0.333 Uiso 0.3333 1 calc R U P D 2
H14F H 0.042468 0.498896 0.389705 0.333 Uiso 0.3333 1 calc R U P D 2
C15B C 0.143(4) 0.473(4) 0.3455(15) 0.233(15) Uani 0.3333 1 d D U P D 2
H15D H 0.133520 0.513167 0.348916 0.350 Uiso 0.3333 1 calc R U P D 2
H15E H 0.194762 0.492072 0.341530 0.350 Uiso 0.3333 1 calc R U P D 2
H15F H 0.115607 0.444237 0.324424 0.350 Uiso 0.3333 1 calc R U P D 2
C16B C 0.151(4) 0.328(3) 0.3627(16) 0.221(12) Uani 0.3333 1 d D U P D 2
H16C H 0.112824 0.276243 0.359569 0.266 Uiso 0.3333 1 calc R U P D 2
H16D H 0.191697 0.327773 0.375996 0.266 Uiso 0.3333 1 calc R U P D 2
C17B C 0.180(4) 0.362(4) 0.3241(15) 0.225(13) Uani 0.3333 1 d D U P D 2
H17C H 0.204178 0.415324 0.325442 0.270 Uiso 0.3333 1 calc R U P D 2
H17D H 0.138462 0.344605 0.306986 0.270 Uiso 0.3333 1 calc R U P D 2
C18B C 0.235(4) 0.337(3) 0.311(2) 0.230(15) Uani 0.3333 1 d D U P D 2
H18C H 0.220313 0.287745 0.302509 0.275 Uiso 0.3333 1 d R U P D 2
H18D H 0.252954 0.341795 0.335969 0.275 Uiso 0.3333 1 d R U P D 2
C19B C 0.309(3) 0.408(5) 0.302(3) 0.21(2) Uani 0.3333 1 d D U P D 2
H19D H 0.350723 0.399994 0.302564 0.309 Uiso 0.3333 1 d R U P D 2
H19E H 0.291063 0.402174 0.276964 0.309 Uiso 0.3333 1 d R U P D 2
H19F H 0.323973 0.456664 0.310694 0.309 Uiso 0.3333 1 d R U P D 2
N5A N 0.274(3) 0.372(3) 0.750000 0.136(12) Uani 0.5 2 d S TU P E 1
N5B N 0.186(3) 0.365(3) 0.750000 0.147(12) Uani 0.5 2 d S TU P E 2
C21 C 0.250(2) 0.427(2) 0.750000 0.141(10) Uani 1 2 d S TU P . .
C22 C 0.204(2) 0.287(2) 0.750000 0.149(10) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.186(11) Uani 1 6 d S TU P F 1
C25 C 0.416(4) 0.708(5) 0.750000 0.22(2) Uani 0.6667 2 d S TU P F 1
N10 N 0.380(3) 0.804(3) 0.750000 0.176(15) Uani 0.6667 2 d S TU P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 S6 2.402(5) . ?
Mn1 S10 2.435(3) . ?
Mn1 S10 2.435(3) 3_565 ?
Mn1 S10 2.435(3) 2_665 ?
Mn2 S6 2.411(2) . ?
Mn2 S8 2.426(3) 2_665 ?
Mn2 S5 2.428(3) . ?
Mn2 S4 2.442(3) . ?
In1 S2 2.459(3) . ?
In1 S2 2.459(3) 2_665 ?
In1 S2 2.459(3) 3_565 ?
In1 S1 2.495(7) . ?
In2 S3 2.442(3) . ?
In2 S2 2.449(3) . ?
In2 S4 2.490(3) 2_665 ?
In2 S4 2.491(3) . ?
In3 S7 2.438(3) . ?
In3 S3 2.442(3) 3_565 ?
In3 S8 2.483(3) . ?
In3 S5 2.500(3) . ?
In4 S9 2.441(3) . ?
In4 S11 2.444(3) . ?
In4 S5 2.492(3) . ?
In4 S10 2.494(3) . ?
In5 S12 2.434(3) . ?
In5 S9 2.446(3) 3_565 ?
In5 S8 2.483(3) . ?
In5 S10 2.497(3) . ?
In6 S7 2.441(4) . ?
In6 S12 2.463(4) . ?
In6 S11 2.475(4) . ?
In6 S13 2.488(5) . ?
N1 C3 1.331(15) . ?
N1 C1 1.372(16) . ?
N1 C4 1.462(15) . ?
N2 C3 1.348(15) . ?
N2 C2 1.377(16) . ?
N2 C6 1.438(15) . ?
C1 C2 1.340(17) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C5 1.472(15) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.569(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.56(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.53(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N3 C13 1.344(16) . ?
N3 C11 1.372(16) . ?
N3 C14 1.439(15) . ?
N4 C13 1.331(15) . ?
N4 C12 1.383(16) . ?
N4 C16 1.441(15) . ?
C11 C12 1.330(17) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C15 1.477(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.55(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.56(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.55(2) . ?
C18 H18A 0.9593 . ?
C18 H18B 0.9669 . ?
C19 H19A 0.9614 . ?
C19 H19B 0.9673 . ?
C19 H19C 0.9589 . ?
N1B C3B 1.340(15) . ?
N1B C1B 1.371(16) . ?
N1B C4B 1.456(15) . ?
N2B C3B 1.330(15) . ?
N2B C2B 1.392(16) . ?
N2B C6B 1.439(15) . ?
C1B C2B 1.336(17) . ?
C1B H1B 0.9300 . ?
C2B H2B 0.9300 . ?
C3B C5B 1.463(15) . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5B H5D 0.9600 . ?
C5B H5E 0.9600 . ?
C5B H5F 0.9600 . ?
C6B C7B 1.539(19) . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B C8B 1.555(19) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B C9B 1.55(2) . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
N3B C13B 1.350(16) . ?
N3B C11B 1.361(16) . ?
N3B C14B 1.451(15) . ?
N4B C13B 1.331(15) . ?
N4B C12B 1.389(16) . ?
N4B C16B 1.442(15) . ?
C11B C12B 1.324(17) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C15B 1.470(15) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.55(2) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.56(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C19B 1.55(2) . ?
C18B H18C 0.9600 . ?
C18B H18D 0.9668 . ?
C19B H19D 0.9586 . ?
C19B H19E 0.9670 . ?
C19B H19F 0.9598 . ?
N5A C21 1.45(6) . ?
N5A C22 1.64(6) . ?
N5B C21 1.33(6) . ?
N5B C22 1.83(7) . ?
N7 C25 1.50(7) 2_665 ?
N7 C25 1.50(7) 3_565 ?
N7 C25 1.50(7) . ?

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
S6 Mn1 S10 113.08(9) . . ?
S6 Mn1 S10 113.08(9) . 3_565 ?
S10 Mn1 S10 105.64(10) . 3_565 ?
S6 Mn1 S10 113.08(9) . 2_665 ?
S10 Mn1 S10 105.64(10) . 2_665 ?
S10 Mn1 S10 105.63(10) 3_565 2_665 ?
S6 Mn2 S8 111.01(11) . 2_665 ?
S6 Mn2 S5 113.07(11) . . ?
S8 Mn2 S5 107.09(11) 2_665 . ?
S6 Mn2 S4 111.25(14) . . ?
S8 Mn2 S4 107.88(11) 2_665 . ?
S5 Mn2 S4 106.24(11) . . ?
S2 In1 S2 113.91(6) . 2_665 ?
S2 In1 S2 113.91(6) . 3_565 ?
S2 In1 S2 113.91(6) 2_665 3_565 ?
S2 In1 S1 104.55(7) . . ?
S2 In1 S1 104.55(7) 2_665 . ?
S2 In1 S1 104.55(7) 3_565 . ?
S3 In2 S2 107.13(10) . . ?
S3 In2 S4 110.54(10) . 2_665 ?
S2 In2 S4 108.30(10) . 2_665 ?
S3 In2 S4 107.47(10) . . ?
S2 In2 S4 110.37(10) . . ?
S4 In2 S4 112.89(12) 2_665 . ?
S7 In3 S3 107.35(10) . 3_565 ?
S7 In3 S8 111.21(11) . . ?
S3 In3 S8 107.12(10) 3_565 . ?
S7 In3 S5 108.77(11) . . ?
S3 In3 S5 110.81(10) 3_565 . ?
S8 In3 S5 111.50(10) . . ?
S9 In4 S11 105.81(11) . . ?
S9 In4 S5 109.96(11) . . ?
S11 In4 S5 110.10(11) . . ?
S9 In4 S10 108.67(11) . . ?
S11 In4 S10 109.46(11) . . ?
S5 In4 S10 112.61(10) . . ?
S12 In5 S9 107.61(11) . 3_565 ?
S12 In5 S8 110.98(11) . . ?
S9 In5 S8 109.56(11) 3_565 . ?
S12 In5 S10 109.33(11) . . ?
S9 In5 S10 108.95(11) 3_565 . ?
S8 In5 S10 110.35(10) . . ?
S7 In6 S12 115.97(13) . . ?
S7 In6 S11 114.12(12) . . ?
S12 In6 S11 112.23(13) . . ?
S7 In6 S13 105.45(16) . . ?
S12 In6 S13 104.38(16) . . ?
S11 In6 S13 103.02(17) . . ?
In2 S2 In1 103.15(11) . . ?
In2 S3 In3 107.51(10) . 2_665 ?
Mn2 S4 In2 107.57(11) . 3_565 ?
Mn2 S4 In2 107.02(11) . . ?
In2 S4 In2 107.57(11) 3_565 . ?
Mn2 S5 In4 107.03(12) . . ?
Mn2 S5 In3 107.52(11) . . ?
In4 S5 In3 107.03(11) . . ?
Mn1 S6 Mn2 108.62(11) . . ?
Mn1 S6 Mn2 108.62(11) . 2_665 ?
Mn2 S6 Mn2 110.31(11) . 2_665 ?
Mn1 S6 Mn2 108.62(11) . 3_565 ?
Mn2 S6 Mn2 110.31(11) . 3_565 ?
Mn2 S6 Mn2 110.31(11) 2_665 3_565 ?
In3 S7 In6 102.91(12) . . ?
Mn2 S8 In3 108.78(11) 3_565 . ?
Mn2 S8 In5 109.16(12) 3_565 . ?
In3 S8 In5 108.57(11) . . ?
In4 S9 In5 106.82(11) . 2_665 ?
Mn1 S10 In4 107.30(11) . . ?
Mn1 S10 In5 107.77(12) . . ?
In4 S10 In5 107.63(11) . . ?
In4 S11 In6 102.54(12) . . ?
In5 S12 In6 103.21(12) . . ?
C3 N1 C1 108.6(11) . . ?
C3 N1 C4 128.0(16) . . ?
C1 N1 C4 123.4(16) . . ?
C3 N2 C2 107.0(10) . . ?
C3 N2 C6 127.4(16) . . ?
C2 N2 C6 125.6(16) . . ?
C2 C1 N1 107.0(11) . . ?
C2 C1 H1A 126.5 . . ?
N1 C1 H1A 126.5 . . ?
C1 C2 N2 108.5(11) . . ?
C1 C2 H2A 125.7 . . ?
N2 C2 H2A 125.7 . . ?
N1 C3 N2 108.8(11) . . ?
N1 C3 C5 127.2(16) . . ?
N2 C3 C5 124.0(16) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.1(17) . . ?
N2 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 105.5(17) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C7 107.9(18) . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 N3 C11 106.9(10) . . ?
C13 N3 C14 127.4(17) . . ?
C11 N3 C14 125.7(17) . . ?
C13 N4 C12 107.1(10) . . ?
C13 N4 C16 129.3(16) . . ?
C12 N4 C16 123.6(16) . . ?
C12 C11 N3 108.4(12) . . ?
C12 C11 H11A 125.8 . . ?
N3 C11 H11A 125.8 . . ?
C11 C12 N4 107.9(12) . . ?
C11 C12 H12A 126.1 . . ?
N4 C12 H12A 126.1 . . ?
N4 C13 N3 109.7(11) . . ?
N4 C13 C15 126.0(16) . . ?
N3 C13 C15 124.2(16) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 114.0(19) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 107.0(18) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 107.6(19) . . ?
C19 C18 H18A 112.8 . . ?
C17 C18 H18A 101.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C18 H18B 115.1 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 H19A 106.9 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 109.8 . . ?
C18 C19 H19C 111.7 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.4 . . ?
C3B N1B C1B 108.2(11) . . ?
C3B N1B C4B 123.8(16) . . ?
C1B N1B C4B 128.0(17) . . ?
C3B N2B C2B 107.5(10) . . ?
C3B N2B C6B 128.1(16) . . ?
C2B N2B C6B 124.4(16) . . ?
C2B C1B N1B 107.7(11) . . ?
C2B C1B H1B 126.2 . . ?
N1B C1B H1B 126.2 . . ?
C1B C2B N2B 107.6(11) . . ?
C1B C2B H2B 126.2 . . ?
N2B C2B H2B 126.2 . . ?
N2B C3B N1B 109.0(11) . . ?
N2B C3B C5B 127.9(16) . . ?
N1B C3B C5B 123.0(16) . . ?
N1B C4B H4D 109.5 . . ?
N1B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
N1B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C3B C5B H5D 109.5 . . ?
C3B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C3B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
N2B C6B C7B 113.9(18) . . ?
N2B C6B H6C 108.8 . . ?
C7B C6B H6C 108.8 . . ?
N2B C6B H6D 108.8 . . ?
C7B C6B H6D 108.8 . . ?
H6C C6B H6D 107.7 . . ?
C6B C7B C8B 107.2(18) . . ?
C6B C7B H7C 110.3 . . ?
C8B C7B H7C 110.3 . . ?
C6B C7B H7D 110.3 . . ?
C8B C7B H7D 110.3 . . ?
H7C C7B H7D 108.5 . . ?
C9B C8B C7B 106.1(18) . . ?
C9B C8B H8C 110.5 . . ?
C7B C8B H8C 110.5 . . ?
C9B C8B H8D 110.5 . . ?
C7B C8B H8D 110.5 . . ?
H8C C8B H8D 108.7 . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C13B N3B C11B 107.4(11) . . ?
C13B N3B C14B 124.6(17) . . ?
C11B N3B C14B 128.0(17) . . ?
C13B N4B C12B 106.9(10) . . ?
C13B N4B C16B 130.2(16) . . ?
C12B N4B C16B 122.9(16) . . ?
C12B C11B N3B 108.6(12) . . ?
C12B C11B H11B 125.7 . . ?
N3B C11B H11B 125.7 . . ?
C11B C12B N4B 107.9(12) . . ?
C11B C12B H12B 126.0 . . ?
N4B C12B H12B 126.0 . . ?
N4B C13B N3B 109.2(11) . . ?
N4B C13B C15B 128.8(17) . . ?
N3B C13B C15B 122.0(16) . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N4B C16B C17B 115.3(19) . . ?
N4B C16B H16C 108.4 . . ?
C17B C16B H16C 108.4 . . ?
N4B C16B H16D 108.4 . . ?
C17B C16B H16D 108.4 . . ?
H16C C16B H16D 107.5 . . ?
C16B C17B C18B 107.3(19) . . ?
C16B C17B H17C 110.3 . . ?
C18B C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C18B C17B H17D 110.3 . . ?
H17C C17B H17D 108.5 . . ?
C19B C18B C17B 107.4(19) . . ?
C19B C18B H18C 125.5 . . ?
C17B C18B H18C 124.2 . . ?
C19B C18B H18D 86.8 . . ?
C17B C18B H18D 89.6 . . ?
H18C C18B H18D 108.3 . . ?
C18B C19B H19D 113.1 . . ?
C18B C19B H19E 86.6 . . ?
H19D C19B H19E 109.4 . . ?
C18B C19B H19F 125.6 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.6 . . ?
C21 N5A C22 112(4) . . ?
C21 N5B C22 108(4) . . ?
C25 N7 C25 120.00(3) 2_665 3_565 ?
C25 N7 C25 120.00(4) 2_665 . ?
C25 N7 C25 119.999(17) 3_565 . ?

_refine_diff_density_max         2.370
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.214


# start Validation Reply Form 
_vrf_CHEMW03_x                   
; 
PROBLEM: WARNING: The ratio of given/expected molecular weight as 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
_vrf_PLAT601_x                   
; 
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        549 Ang**3 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
_vrf_PLAT043_x                   
; 
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     224.50 Check 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
# end Validation Reply Form 

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1585858'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd4 In16 S35, C53 H137 N15 O6'
_chemical_formula_sum            'C53 H137 Cd4 In16 N15 O6 S35'
_chemical_formula_weight         4489.59

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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

_cell_length_a                   20.945(3)
_cell_length_b                   20.945(3)
_cell_length_c                   36.312(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13796(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    35594
_cell_measurement_theta_min      2.0227
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             8576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1400
_exptl_absorpt_coefficient_mu    3.787
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku MM007'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            104280
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10701
_reflns_number_gt                10248
_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. 
  
 _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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0200P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10701
_refine_ls_number_parameters     600
_refine_ls_number_restraints     2275
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.333333 0.666667 0.63929(3) 0.0426(2) Uani 1 3 d S T P . .
Cd2 Cd 0.41615(3) 0.62079(3) 0.54910(2) 0.04048(13) Uani 1 1 d . . . . .
In1 In 0.333333 0.666667 0.37602(3) 0.0516(3) Uani 1 3 d S T P . .
In2 In 0.46043(3) 0.74750(3) 0.45984(2) 0.04203(13) Uani 1 1 d . . . . .
In3 In 0.24432(3) 0.41420(3) 0.54948(2) 0.04395(14) Uani 1 1 d . . . . .
In4 In 0.37166(3) 0.49748(3) 0.63975(2) 0.04555(14) Uani 1 1 d . . . . .
In5 In 0.16214(3) 0.45936(3) 0.64089(2) 0.04674(15) Uani 1 1 d . . . . .
In6 In 0.20481(4) 0.30221(3) 0.63737(2) 0.05518(17) Uani 1 1 d . . . . .
S1 S 0.333333 0.666667 0.30759(13) 0.0985(19) Uani 1 3 d S T P . .
S2 S 0.46266(13) 0.75125(13) 0.39254(6) 0.0524(5) Uani 1 1 d . . . . .
S3 S 0.58566(11) 0.82308(11) 0.48254(6) 0.0451(4) Uani 1 1 d . . . . .
S4 S 0.41716(11) 0.61845(11) 0.47968(5) 0.0419(4) Uani 1 1 d . . . . .
S5 S 0.37393(11) 0.49180(11) 0.57141(6) 0.0437(4) Uani 1 1 d . . . . .
S6 S 0.333333 0.666667 0.57103(9) 0.0394(7) Uani 1 3 d S T P . .
S7 S 0.20267(14) 0.28919(12) 0.57062(7) 0.0550(5) Uani 1 1 d . . . . .
S8 S 0.15982(11) 0.45570(11) 0.57288(6) 0.0439(4) Uani 1 1 d . . . . .
S9 S 0.49592(13) 0.57742(13) 0.66318(7) 0.0563(6) Uani 1 1 d . . . . .
S10 S 0.28920(12) 0.53977(12) 0.66554(6) 0.0464(5) Uani 1 1 d . . . . .
S11 S 0.32991(13) 0.37408(13) 0.66388(7) 0.0545(5) Uani 1 1 d . . . . .
S12 S 0.11797(13) 0.33556(13) 0.66455(7) 0.0575(6) Uani 1 1 d . . . . .
S13 S 0.1626(2) 0.17645(17) 0.66165(11) 0.0992(11) Uani 1 1 d . . . . .
N1 N 0.3679(10) 0.3851(10) 0.4481(6) 0.115(5) Uani 0.5 1 d D U P A 1
N2 N 0.2760(10) 0.2896(11) 0.4213(6) 0.134(6) Uani 0.5 1 d D U P A 1
C1 C 0.3612(15) 0.4057(12) 0.4133(7) 0.148(7) Uani 0.5 1 d D U P A 1
H1A H 0.390239 0.452071 0.402871 0.178 Uiso 0.5 1 calc R U P A 1
C2 C 0.3050(15) 0.3470(14) 0.3967(6) 0.141(7) Uani 0.5 1 d D U P A 1
H2A H 0.288627 0.345614 0.372769 0.170 Uiso 0.5 1 calc R U P A 1
C3 C 0.3146(14) 0.3142(12) 0.4527(6) 0.131(6) Uani 0.5 1 d D U P A 1
C4 C 0.4223(15) 0.4320(16) 0.4747(9) 0.143(9) Uani 0.5 1 d D U P A 1
H4A H 0.453412 0.479714 0.464072 0.215 Uiso 0.5 1 calc R U P A 1
H4B H 0.398062 0.436801 0.496042 0.215 Uiso 0.5 1 calc R U P A 1
H4C H 0.451785 0.410581 0.481685 0.215 Uiso 0.5 1 calc R U P A 1
C5 C 0.3046(18) 0.2709(16) 0.4863(7) 0.126(8) Uani 0.5 1 d D U P A 1
H5A H 0.339387 0.301895 0.504632 0.189 Uiso 0.5 1 calc R U P A 1
H5B H 0.255417 0.252089 0.495466 0.189 Uiso 0.5 1 calc R U P A 1
H5C H 0.312543 0.230617 0.480750 0.189 Uiso 0.5 1 calc R U P A 1
C6 C 0.2143(12) 0.2164(13) 0.4133(8) 0.152(7) Uani 0.5 1 d D U P A 1
H6A H 0.212265 0.182089 0.431909 0.182 Uiso 0.5 1 calc R U P A 1
H6B H 0.222314 0.200063 0.389664 0.182 Uiso 0.5 1 calc R U P A 1
C7 C 0.1398(12) 0.2152(19) 0.4126(8) 0.172(8) Uani 0.5 1 d D U P A 1
H7A H 0.104557 0.175547 0.397045 0.207 Uiso 0.5 1 calc R U P A 1
H7B H 0.146351 0.261570 0.403407 0.207 Uiso 0.5 1 calc R U P A 1
C8 C 0.1125(16) 0.2024(17) 0.4544(8) 0.157(8) Uani 0.5 1 d D U P A 1
H8A H 0.149700 0.203492 0.470682 0.189 Uiso 0.5 1 calc R U P A 1
H8B H 0.100762 0.239650 0.462251 0.189 Uiso 0.5 1 calc R U P A 1
C9 C 0.0421(13) 0.1245(14) 0.4540(7) 0.099(8) Uani 0.5 1 d D U P A 1
H9A H 0.021731 0.112127 0.478343 0.149 Uiso 0.5 1 calc R U P A 1
H9B H 0.006367 0.124607 0.437482 0.149 Uiso 0.5 1 calc R U P A 1
H9C H 0.054944 0.088715 0.445851 0.149 Uiso 0.5 1 calc R U P A 1
N3 N 0.100(2) 0.3935(19) 0.3993(9) 0.173(9) Uani 0.3333 1 d D U P B 1
N4 N 0.0989(19) 0.4902(17) 0.3779(9) 0.177(9) Uani 0.3333 1 d D U P B 1
C11 C 0.072(3) 0.418(3) 0.4261(9) 0.175(9) Uani 0.3333 1 d D U P B 1
H11A H 0.055933 0.396877 0.449243 0.210 Uiso 0.3333 1 calc R U P B 1
C12 C 0.071(3) 0.477(2) 0.4134(10) 0.180(9) Uani 0.3333 1 d D U P B 1
H12A H 0.054096 0.504816 0.426043 0.216 Uiso 0.3333 1 calc R U P B 1
C13 C 0.116(2) 0.439(2) 0.3704(9) 0.169(9) Uani 0.3333 1 d D U P B 1
C14 C 0.112(3) 0.332(2) 0.4018(13) 0.165(13) Uani 0.3333 1 d D U P B 1
H14A H 0.095323 0.308602 0.425359 0.247 Uiso 0.3333 1 calc R U P B 1
H14B H 0.084835 0.297153 0.382656 0.247 Uiso 0.3333 1 calc R U P B 1
H14C H 0.163486 0.348877 0.399059 0.247 Uiso 0.3333 1 calc R U P B 1
C15 C 0.147(3) 0.429(3) 0.3354(11) 0.208(13) Uani 0.3333 1 d D U P B 1
H15A H 0.154081 0.387677 0.337368 0.312 Uiso 0.3333 1 calc R U P B 1
H15B H 0.112958 0.421136 0.315667 0.312 Uiso 0.3333 1 calc R U P B 1
H15C H 0.193056 0.472870 0.330414 0.312 Uiso 0.3333 1 calc R U P B 1
C16 C 0.107(3) 0.550(2) 0.3552(10) 0.171(9) Uani 0.3333 1 d D U P B 1
H16A H 0.144206 0.595820 0.365908 0.205 Uiso 0.3333 1 calc R U P B 1
H16B H 0.060772 0.549825 0.354997 0.205 Uiso 0.3333 1 calc R U P B 1
C17 C 0.129(3) 0.545(3) 0.3152(11) 0.188(11) Uani 0.3333 1 d D U P B 1
H17A H 0.110835 0.493803 0.308372 0.225 Uiso 0.3333 1 calc R U P B 1
H17B H 0.182242 0.571668 0.312639 0.225 Uiso 0.3333 1 calc R U P B 1
C18 C 0.094(3) 0.579(3) 0.2904(11) 0.202(13) Uani 0.3333 1 d D U P B 1
H18A H 0.041912 0.544620 0.292288 0.242 Uiso 0.3333 1 d R U P B 1
H18B H 0.108072 0.584248 0.264698 0.242 Uiso 0.3333 1 d R U P B 1
C19 C 0.116(4) 0.657(3) 0.305(2) 0.18(2) Uani 0.3333 1 d D U P B 1
H19A H 0.089435 0.675940 0.291921 0.276 Uiso 0.3333 1 d R U P B 1
H19B H 0.101755 0.651110 0.331122 0.276 Uiso 0.3333 1 d R U P B 1
H19C H 0.168213 0.690911 0.303381 0.276 Uiso 0.3333 1 d R U P B 1
N1B N 0.3721(11) 0.3705(12) 0.4729(6) 0.131(6) Uani 0.5 1 d D U P C 2
N2B N 0.2807(11) 0.2742(11) 0.4477(6) 0.132(6) Uani 0.5 1 d D U P C 2
C1B C 0.3455(15) 0.3149(15) 0.4985(6) 0.143(7) Uani 0.5 1 d D U P C 2
H1B H 0.363425 0.317945 0.522219 0.172 Uiso 0.5 1 calc R U P C 2
C2B C 0.2882(18) 0.2546(14) 0.4828(7) 0.150(7) Uani 0.5 1 d D U P C 2
H2B H 0.259528 0.208710 0.493720 0.180 Uiso 0.5 1 calc R U P C 2
C3B C 0.3326(14) 0.3451(12) 0.4423(6) 0.135(7) Uani 0.5 1 d D U P C 2
C4B C 0.4338(18) 0.4445(15) 0.4798(11) 0.183(13) Uani 0.5 1 d D U P C 2
H4D H 0.451735 0.447075 0.504385 0.275 Uiso 0.5 1 calc R U P C 2
H4E H 0.472641 0.455207 0.462516 0.275 Uiso 0.5 1 calc R U P C 2
H4F H 0.417726 0.479827 0.476972 0.275 Uiso 0.5 1 calc R U P C 2
C5B C 0.3413(18) 0.3846(16) 0.4076(7) 0.125(8) Uani 0.5 1 d D U P C 2
H5D H 0.304803 0.352124 0.390313 0.187 Uiso 0.5 1 calc R U P C 2
H5E H 0.335031 0.426299 0.412114 0.187 Uiso 0.5 1 calc R U P C 2
H5F H 0.389578 0.401087 0.397803 0.187 Uiso 0.5 1 calc R U P C 2
C6B C 0.2252(12) 0.2264(16) 0.4212(7) 0.153(7) Uani 0.5 1 d D U P C 2
H6C H 0.224246 0.179769 0.419578 0.183 Uiso 0.5 1 calc R U P C 2
H6D H 0.237266 0.249304 0.397011 0.183 Uiso 0.5 1 calc R U P C 2
C7B C 0.1474(13) 0.2128(16) 0.4334(10) 0.168(7) Uani 0.5 1 d D U P C 2
H7C H 0.151183 0.237199 0.456722 0.202 Uiso 0.5 1 calc R U P C 2
H7D H 0.127707 0.232063 0.415130 0.202 Uiso 0.5 1 calc R U P C 2
C8B C 0.0963(16) 0.1277(17) 0.4375(10) 0.176(9) Uani 0.5 1 d D U P C 2
H8C H 0.119595 0.101353 0.427532 0.211 Uiso 0.5 1 calc R U P C 2
H8D H 0.049439 0.110890 0.425247 0.211 Uiso 0.5 1 calc R U P C 2
C9B C 0.086(3) 0.117(2) 0.4812(10) 0.231(15) Uani 0.5 1 d D U P C 2
H9D H 0.055049 0.065944 0.486868 0.346 Uiso 0.5 1 calc R U P C 2
H9E H 0.133392 0.135087 0.492646 0.346 Uiso 0.5 1 calc R U P C 2
H9F H 0.063828 0.144543 0.490380 0.346 Uiso 0.5 1 calc R U P C 2
N3B N 0.096(2) 0.458(2) 0.3979(9) 0.187(9) Uani 0.3333 1 d D U P D 2
N4B N 0.1210(18) 0.3776(18) 0.3750(9) 0.185(9) Uani 0.3333 1 d D U P D 2
C11B C 0.083(3) 0.408(3) 0.4247(9) 0.172(9) Uani 0.3333 1 d D U P D 2
H11B H 0.067318 0.408601 0.448459 0.207 Uiso 0.3333 1 calc R U P D 2
C12B C 0.098(3) 0.358(2) 0.4116(10) 0.164(9) Uani 0.3333 1 d D U P D 2
H12B H 0.094281 0.317394 0.424195 0.196 Uiso 0.3333 1 calc R U P D 2
C13B C 0.118(2) 0.438(2) 0.3679(9) 0.173(9) Uani 0.3333 1 d D U P D 2
C14B C 0.087(3) 0.522(2) 0.3999(14) 0.174(13) Uani 0.3333 1 d D U P D 2
H14D H 0.070399 0.525844 0.424064 0.261 Uiso 0.3333 1 calc R U P D 2
H14E H 0.133479 0.565856 0.394961 0.261 Uiso 0.3333 1 calc R U P D 2
H14F H 0.051428 0.518162 0.381958 0.261 Uiso 0.3333 1 calc R U P D 2
C15B C 0.136(3) 0.483(3) 0.3335(11) 0.194(13) Uani 0.3333 1 d D U P D 2
H15D H 0.128143 0.523494 0.337405 0.290 Uiso 0.3333 1 calc R U P D 2
H15E H 0.186637 0.500637 0.327075 0.290 Uiso 0.3333 1 calc R U P D 2
H15F H 0.104753 0.452337 0.313934 0.290 Uiso 0.3333 1 calc R U P D 2
C16B C 0.141(2) 0.335(2) 0.3517(12) 0.172(9) Uani 0.3333 1 d D U P D 2
H16C H 0.096357 0.294326 0.341675 0.206 Uiso 0.3333 1 calc R U P D 2
H16D H 0.164319 0.314283 0.366851 0.206 Uiso 0.3333 1 calc R U P D 2
C17B C 0.193(3) 0.376(3) 0.3195(12) 0.186(11) Uani 0.3333 1 d D U P D 2
H17C H 0.221152 0.428460 0.324628 0.223 Uiso 0.3333 1 calc R U P D 2
H17D H 0.164964 0.368634 0.297099 0.223 Uiso 0.3333 1 calc R U P D 2
C18B C 0.246(3) 0.344(3) 0.3150(18) 0.195(13) Uani 0.3333 1 d D U P D 2
H18C H 0.231618 0.294915 0.306476 0.235 Uiso 0.3333 1 d R U P D 2
H18D H 0.264259 0.348965 0.339936 0.235 Uiso 0.3333 1 d R U P D 2
C19B C 0.321(2) 0.408(3) 0.3007(19) 0.161(19) Uani 0.3333 1 d D U P D 2
H19D H 0.362470 0.399817 0.301250 0.241 Uiso 0.3333 1 d R U P D 2
H19E H 0.302810 0.401997 0.275650 0.241 Uiso 0.3333 1 d R U P D 2
H19F H 0.335720 0.456487 0.309380 0.241 Uiso 0.3333 1 d R U P D 2
N5A N 0.2757(19) 0.3677(19) 0.750000 0.100(8) Uani 0.5 2 d S TU P E 1
N5B N 0.187(2) 0.355(2) 0.750000 0.118(9) Uani 0.5 2 d S TU P E 2
C21 C 0.2479(13) 0.4235(13) 0.750000 0.108(6) Uani 1 2 d S TU P . .
C22 C 0.2056(13) 0.2904(13) 0.750000 0.114(6) Uani 1 2 d S TU P . .
N7 N 0.333333 0.666667 0.750000 0.185(10) Uani 1 6 d S TU P F 1
C25 C 0.424(3) 0.714(3) 0.750000 0.205(19) Uani 0.6667 2 d S TU P F 1
N10 N 0.381(2) 0.809(2) 0.750000 0.187(13) Uani 0.6667 2 d S TU P G 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S6 2.479(3) . ?
Cd1 S10 2.524(2) 3_565 ?
Cd1 S10 2.524(2) . ?
Cd1 S10 2.524(2) 2_665 ?
Cd2 S6 2.4966(12) . ?
Cd2 S8 2.513(2) 2_665 ?
Cd2 S5 2.520(2) . ?
Cd2 S4 2.522(2) . ?
In1 S2 2.457(2) 2_665 ?
In1 S2 2.457(2) . ?
In1 S2 2.457(2) 3_565 ?
In1 S1 2.485(5) . ?
In2 S3 2.432(2) . ?
In2 S2 2.445(2) . ?
In2 S4 2.484(2) 2_665 ?
In2 S4 2.489(2) . ?
In3 S7 2.434(2) . ?
In3 S3 2.435(2) 3_565 ?
In3 S8 2.480(2) . ?
In3 S5 2.497(2) . ?
In4 S9 2.438(2) . ?
In4 S11 2.440(2) . ?
In4 S10 2.485(2) . ?
In4 S5 2.486(2) . ?
In5 S12 2.433(2) . ?
In5 S9 2.443(2) 3_565 ?
In5 S8 2.471(2) . ?
In5 S10 2.498(2) . ?
In6 S7 2.437(3) . ?
In6 S12 2.458(3) . ?
In6 S11 2.473(3) . ?
In6 S13 2.483(3) . ?
N1 C3 1.350(15) . ?
N1 C1 1.365(15) . ?
N1 C4 1.442(15) . ?
N2 C3 1.341(14) . ?
N2 C2 1.372(15) . ?
N2 C6 1.457(14) . ?
C1 C2 1.346(16) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C5 1.472(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.549(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.597(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.559(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N3 C13 1.336(15) . ?
N3 C11 1.362(16) . ?
N3 C14 1.437(15) . ?
N4 C13 1.323(15) . ?
N4 C12 1.388(16) . ?
N4 C16 1.430(15) . ?
C11 C12 1.335(17) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C15 1.484(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.542(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.553(19) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.55(2) . ?
C18 H18A 0.9636 . ?
C18 H18B 0.9682 . ?
C19 H19A 0.9649 . ?
C19 H19B 0.9687 . ?
C19 H19C 0.9632 . ?
N1B C3B 1.325(15) . ?
N1B C1B 1.372(15) . ?
N1B C4B 1.460(15) . ?
N2B C3B 1.346(15) . ?
N2B C2B 1.371(15) . ?
N2B C6B 1.455(14) . ?
C1B C2B 1.359(16) . ?
C1B H1B 0.9300 . ?
C2B H2B 0.9300 . ?
C3B C5B 1.468(14) . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5B H5D 0.9600 . ?
C5B H5E 0.9600 . ?
C5B H5F 0.9600 . ?
C6B C7B 1.571(18) . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B C8B 1.562(19) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B C9B 1.603(19) . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
N3B C13B 1.335(16) . ?
N3B C11B 1.359(16) . ?
N3B C14B 1.449(15) . ?
N4B C13B 1.326(15) . ?
N4B C12B 1.404(16) . ?
N4B C16B 1.435(15) . ?
C11B C12B 1.320(17) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C13B C15B 1.488(15) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.532(19) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C18B 1.57(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C19B 1.55(2) . ?
C18B H18C 0.9640 . ?
C18B H18D 0.9683 . ?
C19B H19D 0.9629 . ?
C19B H19E 0.9685 . ?
C19B H19F 0.9638 . ?
N5A C21 1.54(4) . ?
N5A C22 1.55(4) . ?
N5B C21 1.37(4) . ?
N5B C22 1.59(4) . ?
N7 C25 1.65(6) 2_665 ?
N7 C25 1.65(6) . ?
N7 C25 1.65(6) 3_565 ?

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
S6 Cd1 S10 112.19(5) . 3_565 ?
S6 Cd1 S10 112.19(5) . . ?
S10 Cd1 S10 106.62(6) 3_565 . ?
S6 Cd1 S10 112.19(5) . 2_665 ?
S10 Cd1 S10 106.62(6) 3_565 2_665 ?
S10 Cd1 S10 106.62(6) . 2_665 ?
S6 Cd2 S8 109.24(6) . 2_665 ?
S6 Cd2 S5 111.80(6) . . ?
S8 Cd2 S5 108.34(7) 2_665 . ?
S6 Cd2 S4 109.90(9) . . ?
S8 Cd2 S4 109.92(7) 2_665 . ?
S5 Cd2 S4 107.60(7) . . ?
S2 In1 S2 114.24(4) 2_665 . ?
S2 In1 S2 114.25(4) 2_665 3_565 ?
S2 In1 S2 114.25(4) . 3_565 ?
S2 In1 S1 104.13(5) 2_665 . ?
S2 In1 S1 104.13(5) . . ?
S2 In1 S1 104.13(5) 3_565 . ?
S3 In2 S2 108.72(8) . . ?
S3 In2 S4 110.75(7) . 2_665 ?
S2 In2 S4 106.38(8) . 2_665 ?
S3 In2 S4 107.31(7) . . ?
S2 In2 S4 108.36(8) . . ?
S4 In2 S4 115.16(9) 2_665 . ?
S7 In3 S3 109.07(8) . 3_565 ?
S7 In3 S8 109.53(8) . . ?
S3 In3 S8 106.77(7) 3_565 . ?
S7 In3 S5 106.73(8) . . ?
S3 In3 S5 111.31(7) 3_565 . ?
S8 In3 S5 113.38(7) . . ?
S9 In4 S11 107.24(8) . . ?
S9 In4 S10 108.50(8) . . ?
S11 In4 S10 107.30(8) . . ?
S9 In4 S5 109.99(8) . . ?
S11 In4 S5 108.25(8) . . ?
S10 In4 S5 115.25(7) . . ?
S12 In5 S9 108.92(8) . 3_565 ?
S12 In5 S8 109.20(8) . . ?
S9 In5 S8 109.67(8) 3_565 . ?
S12 In5 S10 107.53(8) . . ?
S9 In5 S10 109.31(8) 3_565 . ?
S8 In5 S10 112.14(7) . . ?
S7 In6 S12 117.15(9) . . ?
S7 In6 S11 114.20(9) . . ?
S12 In6 S11 112.34(9) . . ?
S7 In6 S13 104.92(11) . . ?
S12 In6 S13 103.73(11) . . ?
S11 In6 S13 102.39(12) . . ?
In2 S2 In1 102.97(8) . . ?
In2 S3 In3 110.25(8) . 2_665 ?
In2 S4 In2 108.73(8) 3_565 . ?
In2 S4 Cd2 106.60(7) 3_565 . ?
In2 S4 Cd2 105.68(7) . . ?
In4 S5 In3 108.00(8) . . ?
In4 S5 Cd2 105.93(8) . . ?
In3 S5 Cd2 106.26(8) . . ?
Cd1 S6 Cd2 108.59(7) . 3_565 ?
Cd1 S6 Cd2 108.60(7) . . ?
Cd2 S6 Cd2 110.34(7) 3_565 . ?
Cd1 S6 Cd2 108.59(7) . 2_665 ?
Cd2 S6 Cd2 110.33(7) 3_565 2_665 ?
Cd2 S6 Cd2 110.33(7) . 2_665 ?
In3 S7 In6 102.52(8) . . ?
In5 S8 In3 110.31(8) . . ?
In5 S8 Cd2 108.62(8) . 3_565 ?
In3 S8 Cd2 107.81(8) . 3_565 ?
In4 S9 In5 109.06(8) . 2_665 ?
In4 S10 In5 108.71(8) . . ?
In4 S10 Cd1 106.21(8) . . ?
In5 S10 Cd1 106.28(8) . . ?
In4 S11 In6 102.39(8) . . ?
In5 S12 In6 102.72(8) . . ?
C3 N1 C1 107.7(10) . . ?
C3 N1 C4 127.1(15) . . ?
C1 N1 C4 125.2(15) . . ?
C3 N2 C2 107.4(10) . . ?
C3 N2 C6 128.3(15) . . ?
C2 N2 C6 124.3(15) . . ?
C2 C1 N1 107.8(11) . . ?
C2 C1 H1A 126.1 . . ?
N1 C1 H1A 126.1 . . ?
C1 C2 N2 108.2(11) . . ?
C1 C2 H2A 125.9 . . ?
N2 C2 H2A 125.9 . . ?
N2 C3 N1 109.0(10) . . ?
N2 C3 C5 126.5(14) . . ?
N1 C3 C5 124.4(14) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.1(15) . . ?
N2 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 105.1(16) . . ?
C6 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C9 C8 C7 103.8(15) . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 N3 C11 107.4(10) . . ?
C13 N3 C14 126.1(17) . . ?
C11 N3 C14 126.5(17) . . ?
C13 N4 C12 107.1(10) . . ?
C13 N4 C16 129.0(15) . . ?
C12 N4 C16 123.9(15) . . ?
C12 C11 N3 108.3(12) . . ?
C12 C11 H11A 125.9 . . ?
N3 C11 H11A 125.9 . . ?
C11 C12 N4 107.4(11) . . ?
C11 C12 H12A 126.3 . . ?
N4 C12 H12A 126.3 . . ?
N4 C13 N3 109.9(11) . . ?
N4 C13 C15 126.6(16) . . ?
N3 C13 C15 123.5(16) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 113.2(17) . . ?
N4 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 106.8(18) . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C19 C18 C17 108.7(18) . . ?
C19 C18 H18A 113.5 . . ?
C17 C18 H18A 103.0 . . ?
C19 C18 H18B 108.3 . . ?
C17 C18 H18B 114.7 . . ?
H18A C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 107.2 . . ?
H19A C19 H19B 109.6 . . ?
C18 C19 H19C 112.4 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.4 . . ?
C3B N1B C1B 108.5(10) . . ?
C3B N1B C4B 127.9(16) . . ?
C1B N1B C4B 123.6(16) . . ?
C3B N2B C2B 108.3(10) . . ?
C3B N2B C6B 126.1(15) . . ?
C2B N2B C6B 125.6(15) . . ?
C2B C1B N1B 107.5(11) . . ?
C2B C1B H1B 126.3 . . ?
N1B C1B H1B 126.3 . . ?
C1B C2B N2B 107.0(11) . . ?
C1B C2B H2B 126.5 . . ?
N2B C2B H2B 126.5 . . ?
N1B C3B N2B 108.7(10) . . ?
N1B C3B C5B 127.9(15) . . ?
N2B C3B C5B 123.3(14) . . ?
N1B C4B H4D 109.5 . . ?
N1B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
N1B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C3B C5B H5D 109.5 . . ?
C3B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C3B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
N2B C6B C7B 109.7(15) . . ?
N2B C6B H6C 109.7 . . ?
C7B C6B H6C 109.7 . . ?
N2B C6B H6D 109.7 . . ?
C7B C6B H6D 109.7 . . ?
H6C C6B H6D 108.2 . . ?
C8B C7B C6B 106.9(17) . . ?
C8B C7B H7C 110.4 . . ?
C6B C7B H7C 110.4 . . ?
C8B C7B H7D 110.4 . . ?
C6B C7B H7D 110.4 . . ?
H7C C7B H7D 108.6 . . ?
C7B C8B C9B 102.6(16) . . ?
C7B C8B H8C 111.3 . . ?
C9B C8B H8C 111.3 . . ?
C7B C8B H8D 111.3 . . ?
C9B C8B H8D 111.3 . . ?
H8C C8B H8D 109.2 . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C13B N3B C11B 107.6(11) . . ?
C13B N3B C14B 123.9(16) . . ?
C11B N3B C14B 128.5(17) . . ?
C13B N4B C12B 107.0(10) . . ?
C13B N4B C16B 130.3(16) . . ?
C12B N4B C16B 122.6(16) . . ?
C12B C11B N3B 109.2(12) . . ?
C12B C11B H11B 125.4 . . ?
N3B C11B H11B 125.4 . . ?
C11B C12B N4B 106.8(11) . . ?
C11B C12B H12B 126.6 . . ?
N4B C12B H12B 126.6 . . ?
N4B C13B N3B 109.4(11) . . ?
N4B C13B C15B 130.1(16) . . ?
N3B C13B C15B 120.5(15) . . ?
N3B C14B H14D 109.5 . . ?
N3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N4B C16B C17B 116.7(19) . . ?
N4B C16B H16C 108.1 . . ?
C17B C16B H16C 108.1 . . ?
N4B C16B H16D 108.1 . . ?
C17B C16B H16D 108.1 . . ?
H16C C16B H16D 107.3 . . ?
C16B C17B C18B 107.2(18) . . ?
C16B C17B H17C 110.3 . . ?
C18B C17B H17C 110.3 . . ?
C16B C17B H17D 110.3 . . ?
C18B C17B H17D 110.3 . . ?
H17C C17B H17D 108.5 . . ?
C19B C18B C17B 107.1(18) . . ?
C19B C18B H18C 116.9 . . ?
C17B C18B H18C 125.2 . . ?
C19B C18B H18D 92.7 . . ?
C17B C18B H18D 100.3 . . ?
H18C C18B H18D 108.2 . . ?
C18B C19B H19D 117.2 . . ?
C18B C19B H19E 92.6 . . ?
H19D C19B H19E 109.4 . . ?
C18B C19B H19F 117.0 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21 N5A C22 106(3) . . ?
C21 N5B C22 113(3) . . ?
C25 N7 C25 120.00(3) 2_665 . ?
C25 N7 C25 120.003(19) 2_665 3_565 ?
C25 N7 C25 119.997(9) . 3_565 ?

_refine_diff_density_max         2.022
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.169


# start Validation Reply Form 
_vrf_CHEMW03_x                   
; 
PROBLEM: WARNING: The ratio of given/expected molecular weight as 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
_vrf_PLAT601_x                   
; 
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        831 Ang**3 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
_vrf_PLAT043_x                   
; 
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     224.46 Check 
RESPONSE: This alert is due to the non-assignment of the 
1-buty-2,3-dimethyl-imidazolium cation, dimethylammonium, ammonium, and 
lattice water molecules - see cif for further details. 
;
_vrf_PLAT910_x                   
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note 
RESPONSE: Theta min = 2.509 deg. The theta value of the missing reflections 
are less than 2.509 deg. and therefore reflections were excluded. 
;
# end Validation Reply Form 
