# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1017772'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 In2 N7 Ni O4 S8 Sn2'
_chemical_formula_weight         1494.06

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'
In In -0.7276 1.3100 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.281(3)
_cell_length_b                   23.918(5)
_cell_length_c                   15.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.63(3)
_cell_angle_gamma                90
_cell_volume                     5454(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20391
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.427
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51970
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12452
_reflns_number_gt                9687
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12452
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_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
Ni1 Ni 0.59307(5) 0.21492(3) 0.22094(5) 0.03679(18) Uani 1 1 d . . . . .
In1 In 0.10166(3) 0.15508(2) 0.25872(3) 0.03931(12) Uani 0.5 1 d . . P . .
Sn3 Sn 0.10166(3) 0.15508(2) 0.25872(3) 0.03931(12) Uani 0.5 1 d . . P . .
In2 In -0.06631(3) 0.20501(2) 0.04716(3) 0.04200(12) Uani 0.5 1 d . . P . .
Sn4 Sn -0.06631(3) 0.20501(2) 0.04716(3) 0.04200(12) Uani 0.5 1 d . . P . .
Sn1 Sn 0.03292(3) 0.05641(2) 0.06075(3) 0.04562(13) Uani 0.5 1 d . . P . .
In3 In 0.03292(3) 0.05641(2) 0.06075(3) 0.04562(13) Uani 0.5 1 d . . P . .
Sn2 Sn 0.27198(3) 0.21923(2) 0.40566(3) 0.03985(12) Uani 0.5 1 d . . P . .
In4 In 0.27198(3) 0.21923(2) 0.40566(3) 0.03985(12) Uani 0.5 1 d . . P . .
S1 S -0.11677(12) 0.01155(9) 0.00281(17) 0.0724(7) Uani 1 1 d . . . . .
S2 S 0.09137(14) 0.05594(7) 0.22308(12) 0.0547(4) Uani 1 1 d . . . . .
S3 S 0.05099(13) 0.15025(8) 0.01054(14) 0.0583(5) Uani 1 1 d . . . . .
S4 S -0.04127(11) 0.20682(8) 0.20772(11) 0.0517(4) Uani 1 1 d . . . . .
S5 S 0.22913(11) 0.21419(7) 0.24346(11) 0.0474(4) Uani 1 1 d . . . . .
S6 S 0.15647(12) 0.15626(8) 0.42611(10) 0.0491(4) Uani 1 1 d . . . . .
S7 S 0.43249(11) 0.20003(8) 0.48233(12) 0.0525(4) Uani 1 1 d . . . . .
S8 S 0.27015(11) 0.31208(8) 0.46767(12) 0.0512(4) Uani 1 1 d . . . . .
N1 N 0.6881(4) 0.1538(2) 0.2131(3) 0.0422(12) Uani 1 1 d . . . . .
N2 N 0.6719(4) 0.2089(2) 0.3560(3) 0.0466(13) Uani 1 1 d . . . . .
N3 N 0.6723(3) 0.2809(2) 0.1979(3) 0.0363(10) Uani 1 1 d . . . . .
N4 N 0.5182(3) 0.2842(2) 0.2441(3) 0.0401(11) Uani 1 1 d . . . . .
N5 N 0.5167(4) 0.2110(2) 0.0850(3) 0.0409(11) Uani 1 1 d . . . . .
N6 N 0.4921(4) 0.1573(2) 0.2273(4) 0.0470(13) Uani 1 1 d . . . . .
C1 C 0.6935(5) 0.1273(3) 0.1400(5) 0.0575(18) Uani 1 1 d . . . . .
H1 H 0.6487 0.1339 0.0856 0.069 Uiso 1 1 calc R U . . .
C2 C 0.7651(6) 0.0894(4) 0.1426(7) 0.075(2) Uani 1 1 d . . . . .
H2 H 0.7657 0.0702 0.0912 0.090 Uiso 1 1 calc R U . . .
C3 C 0.8323(6) 0.0815(3) 0.2197(7) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.8814 0.0581 0.2211 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8288(5) 0.1082(3) 0.2976(6) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.7530(4) 0.1444(3) 0.2907(5) 0.0470(15) Uani 1 1 d . . . . .
C6 C 0.6615(5) 0.2360(3) 0.4271(4) 0.0573(18) Uani 1 1 d . . . . .
H6 H 0.6111 0.2594 0.4193 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7244(7) 0.2299(4) 0.5134(5) 0.085(3) Uani 1 1 d . . . . .
H7 H 0.7154 0.2486 0.5622 0.101 Uiso 1 1 calc R U . . .
C8 C 0.7999(7) 0.1958(4) 0.5242(6) 0.091(3) Uani 1 1 d . . . . .
H8 H 0.8434 0.1928 0.5803 0.109 Uiso 1 1 calc R U . . .
C9 C 0.8118(6) 0.1656(4) 0.4514(6) 0.072(2) Uani 1 1 d . . . . .
C10 C 0.7462(4) 0.1736(3) 0.3690(5) 0.0499(16) Uani 1 1 d . . . . .
C11 C 0.8970(6) 0.1027(4) 0.3841(8) 0.089(3) Uani 1 1 d . . . . .
H11 H 0.9471 0.0792 0.3905 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8892(7) 0.1306(5) 0.4546(8) 0.098(3) Uani 1 1 d . . . . .
H12 H 0.9360 0.1275 0.5086 0.117 Uiso 1 1 calc R U . . .
C13 C 0.7487(4) 0.2789(3) 0.1722(4) 0.0458(15) Uani 1 1 d . . . . .
H13 H 0.7725 0.2441 0.1649 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7939(4) 0.3262(3) 0.1558(5) 0.0493(16) Uani 1 1 d . . . . .
H14 H 0.8475 0.3230 0.1398 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7584(5) 0.3766(3) 0.1637(5) 0.0619(19) Uani 1 1 d . . . . .
H15 H 0.7867 0.4086 0.1511 0.074 Uiso 1 1 calc R U . . .
C16 C 0.6796(5) 0.3815(3) 0.1904(6) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.6389(4) 0.3323(2) 0.2069(4) 0.0414(13) Uani 1 1 d . . . . .
C18 C 0.4413(4) 0.2856(3) 0.2674(4) 0.0446(14) Uani 1 1 d . . . . .
H18 H 0.4143 0.2519 0.2752 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3997(4) 0.3353(3) 0.2807(5) 0.0533(17) Uani 1 1 d . . . . .
H19 H 0.3461 0.3345 0.2972 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4368(5) 0.3837(3) 0.2697(5) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.4098 0.4170 0.2795 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5174(5) 0.3852(3) 0.2432(6) 0.0620(19) Uani 1 1 d . . . . .
C22 C 0.5561(4) 0.3341(3) 0.2319(4) 0.0393(13) Uani 1 1 d . . . . .
C23 C 0.6374(7) 0.4334(4) 0.2019(8) 0.097(4) Uani 1 1 d . . . . .
H23 H 0.6630 0.4667 0.1902 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5611(7) 0.4354(3) 0.2294(8) 0.094(4) Uani 1 1 d . . . . .
H24 H 0.5374 0.4698 0.2392 0.113 Uiso 1 1 calc R U . . .
C25 C 0.5294(6) 0.2375(3) 0.0140(4) 0.0574(18) Uani 1 1 d . . . . .
H25 H 0.5794 0.2613 0.0226 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4699(7) 0.2302(4) -0.0716(5) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.4816 0.2481 -0.1197 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3961(7) 0.1978(4) -0.0857(6) 0.082(3) Uani 1 1 d . . . . .
H27 H 0.3549 0.1949 -0.1430 0.098 Uiso 1 1 calc R U . . .
C28 C 0.3800(5) 0.1678(3) -0.0148(6) 0.065(2) Uani 1 1 d . . . . .
C29 C 0.4410(4) 0.1768(3) 0.0701(5) 0.0479(15) Uani 1 1 d . . . . .
C30 C 0.4811(6) 0.1323(3) 0.2986(6) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.5240 0.1388 0.3541 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4069(7) 0.0961(3) 0.2941(8) 0.081(3) Uani 1 1 d . . . . .
H31 H 0.4022 0.0780 0.3452 0.098 Uiso 1 1 calc R U . . .
C32 C 0.3420(7) 0.0881(4) 0.2126(8) 0.086(3) Uani 1 1 d . . . . .
H32 H 0.2905 0.0663 0.2087 0.103 Uiso 1 1 calc R U . . .
C33 C 0.3529(5) 0.1127(3) 0.1346(7) 0.068(2) Uani 1 1 d . . . . .
C34 C 0.4302(4) 0.1488(3) 0.1461(5) 0.0465(15) Uani 1 1 d . . . . .
C35 C 0.3027(6) 0.1308(4) -0.0247(8) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.2621 0.1240 -0.0813 0.105 Uiso 1 1 calc R U . . .
C36 C 0.2892(5) 0.1061(4) 0.0479(9) 0.089(3) Uani 1 1 d . . . . .
H36 H 0.2371 0.0843 0.0409 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.086(5) . ?
Ni1 N1 2.090(5) . ?
Ni1 N6 2.093(5) . ?
Ni1 N2 2.098(5) . ?
Ni1 N5 2.097(5) . ?
Ni1 N4 2.107(5) . ?
In1 S4 2.4256(18) . ?
In1 S2 2.4300(18) . ?
In1 S5 2.4764(17) . ?
In1 S6 2.4983(17) . ?
In1 Sn2 3.2854(11) . ?
In2 S3 2.4247(19) . ?
In2 S4 2.4260(17) . ?
In2 S8 2.4653(18) 4_565 ?
In2 S7 2.4856(19) 4_565 ?
In2 Sn2 3.3140(11) 4_565 ?
In2 In4 3.3140(11) 4_565 ?
Sn1 S3 2.421(2) . ?
Sn1 S2 2.425(2) . ?
Sn1 S1 2.4393(18) . ?
Sn1 S1 2.4590(19) 3 ?
Sn1 Sn1 3.2794(10) 3 ?
Sn1 In3 3.2794(10) 3 ?
Sn2 S6 2.4142(18) . ?
Sn2 S5 2.4260(17) . ?
Sn2 S7 2.4259(19) . ?
Sn2 S8 2.4274(18) . ?
Sn2 In2 3.3140(11) 4_666 ?
S1 In3 2.4590(19) 3 ?
S1 Sn1 2.4590(19) 3 ?
S7 Sn4 2.4856(19) 4_666 ?
S7 In2 2.4856(19) 4_666 ?
S8 Sn4 2.4653(18) 4_666 ?
S8 In2 2.4653(18) 4_666 ?
N1 C5 1.334(8) . ?
N1 C1 1.333(8) . ?
N2 C6 1.338(8) . ?
N2 C10 1.380(8) . ?
N3 C13 1.347(7) . ?
N3 C17 1.355(7) . ?
N4 C18 1.332(7) . ?
N4 C22 1.364(7) . ?
N5 C25 1.343(8) . ?
N5 C29 1.378(8) . ?
N6 C30 1.322(9) . ?
N6 C34 1.351(9) . ?
C1 C2 1.412(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.340(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(9) . ?
C4 C11 1.443(12) . ?
C5 C10 1.441(10) . ?
C6 C7 1.409(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(9) . ?
C9 C12 1.437(13) . ?
C11 C12 1.326(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.343(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(9) . ?
C16 C23 1.435(11) . ?
C17 C22 1.434(8) . ?
C18 C19 1.394(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.322(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(9) . ?
C21 C24 1.423(11) . ?
C23 C24 1.360(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.330(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(10) . ?
C28 C35 1.445(12) . ?
C29 C34 1.418(10) . ?
C30 C31 1.411(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.373(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.410(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(9) . ?
C33 C36 1.420(14) . ?
C35 C36 1.350(14) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
N3 Ni1 N1 93.96(19) . . ?
N3 Ni1 N6 168.8(2) . . ?
N1 Ni1 N6 94.4(2) . . ?
N3 Ni1 N2 92.3(2) . . ?
N1 Ni1 N2 79.3(2) . . ?
N6 Ni1 N2 96.5(2) . . ?
N3 Ni1 N5 91.84(19) . . ?
N1 Ni1 N5 95.3(2) . . ?
N6 Ni1 N5 80.0(2) . . ?
N2 Ni1 N5 173.4(2) . . ?
N3 Ni1 N4 78.94(19) . . ?
N1 Ni1 N4 169.6(2) . . ?
N6 Ni1 N4 93.6(2) . . ?
N2 Ni1 N4 93.2(2) . . ?
N5 Ni1 N4 92.63(19) . . ?
S4 In1 S2 115.67(7) . . ?
S4 In1 S5 109.46(7) . . ?
S2 In1 S5 122.21(7) . . ?
S4 In1 S6 108.78(6) . . ?
S2 In1 S6 103.29(6) . . ?
S5 In1 S6 94.08(6) . . ?
S4 In1 Sn2 115.82(5) . . ?
S2 In1 Sn2 126.79(5) . . ?
S5 In1 Sn2 47.27(4) . . ?
S6 In1 Sn2 46.95(4) . . ?
S3 In2 S4 111.03(7) . . ?
S3 In2 S8 119.99(7) . 4_565 ?
S4 In2 S8 110.10(7) . 4_565 ?
S3 In2 S7 108.15(7) . 4_565 ?
S4 In2 S7 112.72(7) . 4_565 ?
S8 In2 S7 93.69(6) 4_565 4_565 ?
S3 In2 Sn2 126.31(5) . 4_565 ?
S4 In2 Sn2 122.32(5) . 4_565 ?
S8 In2 Sn2 46.88(4) 4_565 4_565 ?
S7 In2 Sn2 46.81(4) 4_565 4_565 ?
S3 In2 In4 126.31(5) . 4_565 ?
S4 In2 In4 122.32(5) . 4_565 ?
S8 In2 In4 46.88(4) 4_565 4_565 ?
S7 In2 In4 46.81(4) 4_565 4_565 ?
Sn2 In2 In4 0.000(17) 4_565 4_565 ?
S3 Sn1 S2 107.61(7) . . ?
S3 Sn1 S1 118.25(8) . . ?
S2 Sn1 S1 113.20(8) . . ?
S3 Sn1 S1 110.90(8) . 3 ?
S2 Sn1 S1 110.45(8) . 3 ?
S1 Sn1 S1 95.95(6) . 3 ?
S3 Sn1 Sn1 128.29(6) . 3 ?
S2 Sn1 Sn1 123.71(5) . 3 ?
S1 Sn1 Sn1 48.23(5) . 3 ?
S1 Sn1 Sn1 47.72(4) 3 3 ?
S3 Sn1 In3 128.29(6) . 3 ?
S2 Sn1 In3 123.71(5) . 3 ?
S1 Sn1 In3 48.23(5) . 3 ?
S1 Sn1 In3 47.72(4) 3 3 ?
Sn1 Sn1 In3 0.000(16) 3 3 ?
S6 Sn2 S5 97.56(6) . . ?
S6 Sn2 S7 119.12(7) . . ?
S5 Sn2 S7 114.86(7) . . ?
S6 Sn2 S8 114.85(7) . . ?
S5 Sn2 S8 115.59(6) . . ?
S7 Sn2 S8 96.18(6) . . ?
S6 Sn2 In1 49.13(4) . . ?
S5 Sn2 In1 48.58(4) . . ?
S7 Sn2 In1 136.55(5) . . ?
S8 Sn2 In1 127.21(4) . . ?
S6 Sn2 In2 132.81(4) . 4_666 ?
S5 Sn2 In2 129.58(5) . 4_666 ?
S7 Sn2 In2 48.33(5) . 4_666 ?
S8 Sn2 In2 47.85(4) . 4_666 ?
In1 Sn2 In2 174.674(19) . 4_666 ?
Sn1 S1 In3 84.1 . 3 ?
Sn1 S1 Sn1 84.06(6) . 3 ?
In3 S1 Sn1 0.0 3 3 ?
Sn1 S2 In1 102.35(7) . . ?
Sn1 S3 In2 105.00(7) . . ?
In1 S4 In2 100.12(7) . . ?
Sn2 S5 In1 84.15(6) . . ?
Sn2 S6 In1 83.93(6) . . ?
Sn2 S7 Sn4 84.86(6) . 4_666 ?
Sn2 S7 In2 84.86(6) . 4_666 ?
Sn4 S7 In2 0.0 4_666 4_666 ?
Sn2 S8 Sn4 85.27(6) . 4_666 ?
Sn2 S8 In2 85.27(6) . 4_666 ?
Sn4 S8 In2 0.0 4_666 4_666 ?
C5 N1 C1 118.7(6) . . ?
C5 N1 Ni1 113.7(4) . . ?
C1 N1 Ni1 127.4(5) . . ?
C6 N2 C10 118.3(6) . . ?
C6 N2 Ni1 129.0(5) . . ?
C10 N2 Ni1 112.7(4) . . ?
C13 N3 C17 116.8(5) . . ?
C13 N3 Ni1 128.8(4) . . ?
C17 N3 Ni1 114.4(4) . . ?
C18 N4 C22 117.7(5) . . ?
C18 N4 Ni1 129.5(4) . . ?
C22 N4 Ni1 112.8(4) . . ?
C25 N5 C29 117.7(6) . . ?
C25 N5 Ni1 130.0(5) . . ?
C29 N5 Ni1 112.3(4) . . ?
C30 N6 C34 119.6(6) . . ?
C30 N6 Ni1 128.5(5) . . ?
C34 N6 Ni1 111.8(4) . . ?
N1 C1 C2 122.0(8) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 117.3(7) . . ?
C3 C4 C11 124.9(8) . . ?
C5 C4 C11 117.7(8) . . ?
N1 C5 C10 117.9(6) . . ?
N1 C5 C4 122.3(7) . . ?
C10 C5 C4 119.8(6) . . ?
N2 C6 C7 122.0(8) . . ?
N2 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.7(8) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.8(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 116.7(8) . . ?
C10 C9 C12 117.9(9) . . ?
C8 C9 C12 125.3(8) . . ?
N2 C10 C9 123.5(7) . . ?
N2 C10 C5 116.1(6) . . ?
C9 C10 C5 120.5(7) . . ?
C12 C11 C4 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C4 C11 H11 119.5 . . ?
C11 C12 C9 123.0(9) . . ?
C11 C12 H12 118.5 . . ?
C9 C12 H12 118.5 . . ?
N3 C13 C14 123.4(6) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 118.5(6) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 120.9(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 117.3(6) . . ?
C17 C16 C23 117.7(7) . . ?
C15 C16 C23 125.0(7) . . ?
N3 C17 C16 123.0(6) . . ?
N3 C17 C22 116.5(5) . . ?
C16 C17 C22 120.5(6) . . ?
N4 C18 C19 122.9(6) . . ?
N4 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C24 118.9(7) . . ?
C22 C21 C20 117.2(7) . . ?
C24 C21 C20 123.8(7) . . ?
N4 C22 C21 122.3(6) . . ?
N4 C22 C17 117.4(5) . . ?
C21 C22 C17 120.3(6) . . ?
C24 C23 C16 122.1(8) . . ?
C24 C23 H23 119.0 . . ?
C16 C23 H23 119.0 . . ?
C23 C24 C21 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C21 C24 H24 119.8 . . ?
N5 C25 C26 121.6(7) . . ?
N5 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 120.6(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 116.6(7) . . ?
C29 C28 C35 119.2(9) . . ?
C27 C28 C35 124.1(8) . . ?
N5 C29 C28 122.7(7) . . ?
N5 C29 C34 116.4(6) . . ?
C28 C29 C34 120.9(7) . . ?
N6 C30 C31 122.8(8) . . ?
N6 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C32 C31 C30 118.4(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 120.3(8) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 117.0(8) . . ?
C32 C33 C36 123.7(8) . . ?
C34 C33 C36 119.2(9) . . ?
N6 C34 C29 119.4(6) . . ?
N6 C34 C33 121.7(7) . . ?
C29 C34 C33 118.8(7) . . ?
C36 C35 C28 120.3(9) . . ?
C36 C35 H35 119.8 . . ?
C28 C35 H35 119.8 . . ?
C35 C36 C33 121.4(8) . . ?
C35 C36 H36 119.3 . . ?
C33 C36 H36 119.3 . . ?

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
C5 N1 C1 C2 0.5(10) . . . . ?
Ni1 N1 C1 C2 175.5(5) . . . . ?
N1 C1 C2 C3 -3.0(12) . . . . ?
C1 C2 C3 C4 3.4(13) . . . . ?
C2 C3 C4 C5 -1.4(11) . . . . ?
C2 C3 C4 C11 179.9(8) . . . . ?
C1 N1 C5 C10 179.8(6) . . . . ?
Ni1 N1 C5 C10 4.2(7) . . . . ?
C1 N1 C5 C4 1.5(9) . . . . ?
Ni1 N1 C5 C4 -174.1(5) . . . . ?
C3 C4 C5 N1 -1.1(10) . . . . ?
C11 C4 C5 N1 177.6(7) . . . . ?
C3 C4 C5 C10 -179.4(6) . . . . ?
C11 C4 C5 C10 -0.6(10) . . . . ?
C10 N2 C6 C7 1.0(11) . . . . ?
Ni1 N2 C6 C7 -175.7(6) . . . . ?
N2 C6 C7 C8 1.1(14) . . . . ?
C6 C7 C8 C9 -2.8(15) . . . . ?
C7 C8 C9 C10 2.3(15) . . . . ?
C7 C8 C9 C12 177.6(10) . . . . ?
C6 N2 C10 C9 -1.5(10) . . . . ?
Ni1 N2 C10 C9 175.7(6) . . . . ?
C6 N2 C10 C5 178.5(6) . . . . ?
Ni1 N2 C10 C5 -4.3(7) . . . . ?
C8 C9 C10 N2 -0.1(12) . . . . ?
C12 C9 C10 N2 -175.7(8) . . . . ?
C8 C9 C10 C5 179.9(8) . . . . ?
C12 C9 C10 C5 4.3(12) . . . . ?
N1 C5 C10 N2 0.1(9) . . . . ?
C4 C5 C10 N2 178.5(6) . . . . ?
N1 C5 C10 C9 -179.9(7) . . . . ?
C4 C5 C10 C9 -1.6(10) . . . . ?
C3 C4 C11 C12 178.5(9) . . . . ?
C5 C4 C11 C12 -0.1(14) . . . . ?
C4 C11 C12 C9 3.1(17) . . . . ?
C10 C9 C12 C11 -5.2(15) . . . . ?
C8 C9 C12 C11 179.6(11) . . . . ?
C17 N3 C13 C14 0.7(9) . . . . ?
Ni1 N3 C13 C14 177.6(5) . . . . ?
N3 C13 C14 C15 -1.8(11) . . . . ?
C13 C14 C15 C16 2.0(12) . . . . ?
C14 C15 C16 C17 -1.1(12) . . . . ?
C14 C15 C16 C23 179.1(9) . . . . ?
C13 N3 C17 C16 0.3(9) . . . . ?
Ni1 N3 C17 C16 -177.1(6) . . . . ?
C13 N3 C17 C22 178.3(5) . . . . ?
Ni1 N3 C17 C22 0.9(7) . . . . ?
C15 C16 C17 N3 -0.1(11) . . . . ?
C23 C16 C17 N3 179.7(8) . . . . ?
C15 C16 C17 C22 -178.0(7) . . . . ?
C23 C16 C17 C22 1.8(12) . . . . ?
C22 N4 C18 C19 -0.9(9) . . . . ?
Ni1 N4 C18 C19 179.8(5) . . . . ?
N4 C18 C19 C20 0.2(11) . . . . ?
C18 C19 C20 C21 1.1(12) . . . . ?
C19 C20 C21 C22 -1.6(12) . . . . ?
C19 C20 C21 C24 179.5(9) . . . . ?
C18 N4 C22 C21 0.2(9) . . . . ?
Ni1 N4 C22 C21 179.7(5) . . . . ?
C18 N4 C22 C17 179.9(6) . . . . ?
Ni1 N4 C22 C17 -0.6(7) . . . . ?
C24 C21 C22 N4 179.9(8) . . . . ?
C20 C21 C22 N4 1.0(11) . . . . ?
C24 C21 C22 C17 0.2(12) . . . . ?
C20 C21 C22 C17 -178.7(7) . . . . ?
N3 C17 C22 N4 -0.2(9) . . . . ?
C16 C17 C22 N4 177.8(6) . . . . ?
N3 C17 C22 C21 179.5(6) . . . . ?
C16 C17 C22 C21 -2.4(10) . . . . ?
C17 C16 C23 C24 1.1(17) . . . . ?
C15 C16 C23 C24 -179.1(11) . . . . ?
C16 C23 C24 C21 -3.4(19) . . . . ?
C22 C21 C24 C23 2.7(16) . . . . ?
C20 C21 C24 C23 -178.5(10) . . . . ?
C29 N5 C25 C26 -1.3(11) . . . . ?
Ni1 N5 C25 C26 -178.8(6) . . . . ?
N5 C25 C26 C27 2.2(14) . . . . ?
C25 C26 C27 C28 -3.7(15) . . . . ?
C26 C27 C28 C29 4.3(13) . . . . ?
C26 C27 C28 C35 -178.7(9) . . . . ?
C25 N5 C29 C28 2.0(10) . . . . ?
Ni1 N5 C29 C28 180.0(6) . . . . ?
C25 N5 C29 C34 179.1(6) . . . . ?
Ni1 N5 C29 C34 -3.0(7) . . . . ?
C27 C28 C29 N5 -3.5(11) . . . . ?
C35 C28 C29 N5 179.3(7) . . . . ?
C27 C28 C29 C34 179.6(7) . . . . ?
C35 C28 C29 C34 2.4(11) . . . . ?
C34 N6 C30 C31 0.6(11) . . . . ?
Ni1 N6 C30 C31 176.8(5) . . . . ?
N6 C30 C31 C32 -2.3(12) . . . . ?
C30 C31 C32 C33 4.1(13) . . . . ?
C31 C32 C33 C34 -4.2(12) . . . . ?
C31 C32 C33 C36 179.5(8) . . . . ?
C30 N6 C34 C29 178.4(6) . . . . ?
Ni1 N6 C34 C29 1.6(7) . . . . ?
C30 N6 C34 C33 -0.7(10) . . . . ?
Ni1 N6 C34 C33 -177.6(5) . . . . ?
N5 C29 C34 N6 1.0(9) . . . . ?
C28 C29 C34 N6 178.1(6) . . . . ?
N5 C29 C34 C33 -179.9(5) . . . . ?
C28 C29 C34 C33 -2.8(10) . . . . ?
C32 C33 C34 N6 2.5(10) . . . . ?
C36 C33 C34 N6 179.0(7) . . . . ?
C32 C33 C34 C29 -176.6(7) . . . . ?
C36 C33 C34 C29 -0.1(10) . . . . ?
C29 C28 C35 C36 1.0(13) . . . . ?
C27 C28 C35 C36 -176.0(9) . . . . ?
C28 C35 C36 C33 -4.0(15) . . . . ?
C32 C33 C36 C35 179.8(9) . . . . ?
C34 C33 C36 C35 3.5(13) . . . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.118


# 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 -0.002 0.500 0.011 836 221 ' '
2 0.026 0.000 0.498 836 221 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1017773'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 In2 N7 Ni O4 Se8 Sn2'
_chemical_formula_weight         1869.26

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.574(3)
_cell_length_b                   24.083(5)
_cell_length_c                   15.804(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.11(3)
_cell_angle_gamma                90
_cell_volume                     5665(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17514
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.181
_shelx_estimated_absorpt_T_min   0.267
_shelx_estimated_absorpt_T_max   0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34016
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             11456
_reflns_number_gt                6449
_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., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0120P)²+50.4030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11456
_refine_ls_number_parameters     434
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.004
_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
Ni1 Ni 0.40664(10) 0.71079(7) 0.77209(9) 0.0373(4) Uani 1 1 d . . . . .
In1 In 0.39808(6) 0.84635(4) 0.23208(5) 0.0425(2) Uani 0.5 1 d . U P . .
Sn3 Sn 0.39808(6) 0.84635(4) 0.23208(5) 0.0425(2) Uani 0.5 1 d . . P . .
In2 In 0.56283(6) 0.79375(4) 0.44485(5) 0.0444(3) Uani 0.5 1 d . U P . .
Sn4 Sn 0.56283(6) 0.79375(4) 0.44485(5) 0.0444(3) Uani 0.5 1 d . . P . .
Sn1 Sn 0.46642(6) 0.94369(5) 0.43635(7) 0.0564(3) Uani 0.5 1 d . U P . .
In3 In 0.46642(6) 0.94369(5) 0.43635(7) 0.0564(3) Uani 0.5 1 d . . P . .
Sn2 Sn 0.22661(6) 0.78271(4) 0.08483(5) 0.0426(2) Uani 0.5 1 d . U P . .
In4 In 0.22661(6) 0.78271(4) 0.08483(5) 0.0426(2) Uani 0.5 1 d . . P . .
Se1 Se 0.634(3) 0.9796(18) 0.525(2) 0.125(18) Uani 0.095(19) 1 d . . P A 1
Se1' Se 0.6221(3) 0.9860(2) 0.4998(5) 0.1092(16) Uani 0.905(19) 1 d . . P A 2
Se2 Se 0.41011(14) 0.94740(8) 0.27017(13) 0.0899(6) Uani 1 1 d . U . . .
Se3 Se 0.44157(13) 0.84749(9) 0.48320(13) 0.0913(6) Uani 1 1 d . U . . .
Se4 Se 0.72874(11) 0.81446(8) 0.52348(11) 0.0767(5) Uani 1 1 d . U . . .
Se5 Se 0.56309(11) 0.69416(9) 0.50663(11) 0.0781(6) Uani 1 1 d . U . . .
Se6 Se 0.54064(12) 0.79124(10) 0.28154(11) 0.0894(6) Uani 1 1 d . U . . .
Se7 Se 0.34634(11) 0.84669(8) 0.06069(10) 0.0727(5) Uani 1 1 d . U . . .
Se8 Se 0.26964(11) 0.78646(9) 0.25243(10) 0.0765(5) Uani 1 1 d . U . . .
N1 N 0.3279(4) 0.7760(3) 0.7953(4) 0.035(2) Uani 1 1 d G . . . .
C1 C 0.2498(5) 0.7723(3) 0.8204(5) 0.047(3) Uani 1 1 d G . . . .
H1 H 0.2265 0.7376 0.8277 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2065(4) 0.8203(4) 0.8347(5) 0.054(4) Uani 1 1 d G . . . .
H2 H 0.1542 0.8178 0.8515 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2413(6) 0.8720(3) 0.8237(6) 0.060(4) Uani 1 1 d G . . . .
H3 H 0.2123 0.9041 0.8332 0.072 Uiso 1 1 calc R U . . .
C4 C 0.3194(6) 0.8758(3) 0.7985(6) 0.053(4) Uani 1 1 d G . . . .
C5 C 0.3627(4) 0.8278(3) 0.7843(5) 0.043(3) Uani 1 1 d G . . . .
N2 N 0.4785(4) 0.7799(3) 0.7481(4) 0.037(2) Uani 1 1 d G . . . .
C6 C 0.5578(5) 0.7794(3) 0.7248(5) 0.049(4) Uani 1 1 d G . . . .
H6 H 0.5845 0.7458 0.7180 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5974(4) 0.8291(4) 0.7116(5) 0.055(4) Uani 1 1 d G . . . .
H7 H 0.6505 0.8288 0.6960 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5576(6) 0.8794(3) 0.7217(6) 0.065(5) Uani 1 1 d G . . . .
H8 H 0.5840 0.9126 0.7129 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4782(6) 0.8799(3) 0.7450(6) 0.058(4) Uani 1 1 d G . . . .
C10 C 0.4386(4) 0.8302(3) 0.7582(5) 0.042(3) Uani 1 1 d G . . . .
C11 C 0.3603(13) 0.9275(7) 0.7859(14) 0.106(8) Uani 1 1 d . . . . .
H11 H 0.3343 0.9603 0.7975 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4322(13) 0.9310(7) 0.7588(14) 0.102(7) Uani 1 1 d . U . . .
H12 H 0.4539 0.9656 0.7485 0.123 Uiso 1 1 calc R U . . .
N3 N 0.4812(5) 0.7064(3) 0.9055(4) 0.041(3) Uani 1 1 d G . . . .
C13 C 0.4639(5) 0.7343(4) 0.9758(5) 0.055(4) Uani 1 1 d G . . . .
H13 H 0.4132 0.7566 0.9660 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5226(7) 0.7288(4) 1.0608(4) 0.075(5) Uani 1 1 d G . . . .
H14 H 0.5110 0.7474 1.1078 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5984(6) 0.6955(5) 1.0754(4) 0.081(5) Uani 1 1 d G . . . .
H15 H 0.6376 0.6918 1.1323 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6157(5) 0.6677(4) 1.0051(6) 0.076(5) Uani 1 1 d G . . . .
C17 C 0.5570(5) 0.6731(3) 0.9201(5) 0.043(3) Uani 1 1 d G . . . .
N4 N 0.5071(4) 0.6544(3) 0.7659(5) 0.048(3) Uani 1 1 d G . . . .
C18 C 0.5175(6) 0.6288(4) 0.6908(4) 0.066(5) Uani 1 1 d G . . . .
H18 H 0.4753 0.6346 0.6360 0.080 Uiso 1 1 calc R U . . .
C19 C 0.5911(7) 0.5945(4) 0.6974(6) 0.072(4) Uani 1 1 d G U . . .
H19 H 0.5981 0.5774 0.6471 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6541(6) 0.5859(4) 0.7792(8) 0.073(5) Uani 1 1 d G U . . .
H20 H 0.7033 0.5630 0.7836 0.087 Uiso 1 1 calc R U . . .
C21 C 0.6437(5) 0.6115(4) 0.8544(6) 0.062(4) Uani 1 1 d G . . . .
C22 C 0.5702(5) 0.6458(4) 0.8477(4) 0.050(4) Uani 1 1 d G . . . .
C23 C 0.6926(10) 0.6316(7) 1.0101(13) 0.081(5) Uani 1 1 d . . . . .
H23 H 0.7350 0.6272 1.0651 0.097 Uiso 1 1 calc R U . . .
C24 C 0.7061(10) 0.6049(7) 0.9421(13) 0.077(5) Uani 1 1 d . . . . .
H24 H 0.7558 0.5817 0.9506 0.093 Uiso 1 1 calc R U . . .
N5 N 0.3133(5) 0.6502(3) 0.7802(5) 0.041(2) Uani 1 1 d G . . . .
C25 C 0.3112(6) 0.6215(4) 0.8559(4) 0.067(5) Uani 1 1 d G . . . .
H25 H 0.3576 0.6259 0.9083 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2399(7) 0.5862(4) 0.8534(7) 0.085(6) Uani 1 1 d G . . . .
H26 H 0.2386 0.5670 0.9041 0.102 Uiso 1 1 calc R U . . .
C27 C 0.1707(6) 0.5796(4) 0.7752(9) 0.077(5) Uani 1 1 d G . . . .
H27 H 0.1230 0.5560 0.7735 0.093 Uiso 1 1 calc R U . . .
C28 C 0.1727(5) 0.6083(4) 0.6995(6) 0.063(4) Uani 1 1 d G . . . .
C29 C 0.2440(6) 0.6436(4) 0.7020(4) 0.045(3) Uani 1 1 d G . . . .
N6 N 0.3292(5) 0.7051(3) 0.6394(4) 0.045(3) Uani 1 1 d G . . . .
C30 C 0.3410(6) 0.7341(4) 0.5676(5) 0.063(4) Uani 1 1 d G . . . .
H30 H 0.3919 0.7559 0.5745 0.076 Uiso 1 1 calc R U . . .
C31 C 0.2768(7) 0.7304(4) 0.4853(4) 0.068(5) Uani 1 1 d G . . . .
H31 H 0.2847 0.7498 0.4373 0.082 Uiso 1 1 calc R U . . .
C32 C 0.2008(6) 0.6977(5) 0.4749(4) 0.079(5) Uani 1 1 d G . . . .
H32 H 0.1579 0.6953 0.4198 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1890(5) 0.6688(4) 0.5467(6) 0.079(5) Uani 1 1 d G . . . .
C34 C 0.2532(6) 0.6724(3) 0.6289(5) 0.046(3) Uani 1 1 d G . . . .
C35 C 0.1047(13) 0.6032(9) 0.6170(15) 0.096(6) Uani 1 1 d . . . . .
H35 H 0.0563 0.5795 0.6114 0.116 Uiso 1 1 calc R U . . .
C36 C 0.1113(12) 0.6337(8) 0.5461(14) 0.102(7) Uani 1 1 d . . . . .
H36 H 0.0637 0.6322 0.4943 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.089(6) . ?
Ni1 N5 2.090(6) . ?
Ni1 N1 2.090(6) . ?
Ni1 N6 2.094(6) . ?
Ni1 N4 2.096(6) . ?
Ni1 N2 2.102(6) . ?
In1 Se2 2.501(2) . ?
In1 Se6 2.506(2) . ?
In1 Se8 2.562(2) . ?
In1 Se7 2.5887(18) . ?
In2 Se6 2.5018(18) . ?
In2 Se3 2.507(2) . ?
In2 Se4 2.565(2) . ?
In2 Se5 2.589(2) . ?
Sn1 Se3 2.497(3) . ?
Sn1 Se2 2.514(2) . ?
Sn1 Se1' 2.547(3) . ?
Sn1 Se1' 2.569(3) 3_676 ?
Sn1 Se1 2.61(4) 3_676 ?
Sn1 Se1 2.72(5) . ?
Sn2 Se7 2.533(2) . ?
Sn2 Se8 2.5354(18) . ?
Sn2 Se4 2.537(2) 4_575 ?
Sn2 Se5 2.544(2) 4_575 ?
Se1 In3 2.61(4) 3_676 ?
Se1 Sn1 2.61(4) 3_676 ?
Se1' In3 2.569(3) 3_676 ?
Se1' Sn1 2.569(3) 3_676 ?
Se4 In4 2.537(2) 4_676 ?
Se4 Sn2 2.537(2) 4_676 ?
Se5 In4 2.544(2) 4_676 ?
Se5 Sn2 2.544(2) 4_676 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C11 1.440(18) . ?
C5 C10 1.363(7) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 C12 1.473(19) . ?
C11 C12 1.31(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 C23 1.463(19) . ?
C17 C22 1.387(9) . ?
N4 C18 1.3900 . ?
N4 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 C24 1.450(19) . ?
C23 C24 1.32(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N5 C25 1.3900 . ?
N5 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 C35 1.42(2) . ?
C29 C34 1.391(9) . ?
N6 C30 1.3900 . ?
N6 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 C36 1.47(2) . ?
C35 C36 1.37(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
N3 Ni1 N5 95.3(3) . . ?
N3 Ni1 N1 92.4(3) . . ?
N5 Ni1 N1 93.4(3) . . ?
N3 Ni1 N6 173.2(3) . . ?
N5 Ni1 N6 79.0(3) . . ?
N1 Ni1 N6 91.7(3) . . ?
N3 Ni1 N4 79.3(3) . . ?
N5 Ni1 N4 95.3(3) . . ?
N1 Ni1 N4 168.4(3) . . ?
N6 Ni1 N4 97.4(3) . . ?
N3 Ni1 N2 93.1(3) . . ?
N5 Ni1 N2 168.8(3) . . ?
N1 Ni1 N2 78.9(3) . . ?
N6 Ni1 N2 92.9(3) . . ?
N4 Ni1 N2 93.5(3) . . ?
Se2 In1 Se6 116.33(8) . . ?
Se2 In1 Se8 121.58(7) . . ?
Se6 In1 Se8 108.39(8) . . ?
Se2 In1 Se7 103.12(7) . . ?
Se6 In1 Se7 107.60(7) . . ?
Se8 In1 Se7 96.83(6) . . ?
Se6 In2 Se3 112.14(7) . . ?
Se6 In2 Se4 108.55(7) . . ?
Se3 In2 Se4 120.38(8) . . ?
Se6 In2 Se5 110.55(8) . . ?
Se3 In2 Se5 107.74(7) . . ?
Se4 In2 Se5 96.20(7) . . ?
Se3 Sn1 Se2 107.82(8) . . ?
Se3 Sn1 Se1' 117.9(2) . . ?
Se2 Sn1 Se1' 113.31(19) . . ?
Se3 Sn1 Se1' 110.29(16) . 3_676 ?
Se2 Sn1 Se1' 108.9(2) . 3_676 ?
Se1' Sn1 Se1' 98.04(10) . 3_676 ?
Se3 Sn1 Se1 115.5(9) . 3_676 ?
Se2 Sn1 Se1 99.9(6) . 3_676 ?
Se3 Sn1 Se1 110.7(6) . . ?
Se2 Sn1 Se1 120.9(7) . . ?
Se1 Sn1 Se1 101.9(12) 3_676 . ?
Se7 Sn2 Se8 98.96(6) . . ?
Se7 Sn2 Se4 114.24(7) . 4_575 ?
Se8 Sn2 Se4 113.76(7) . 4_575 ?
Se7 Sn2 Se5 118.02(7) . 4_575 ?
Se8 Sn2 Se5 114.76(7) . 4_575 ?
Se4 Sn2 Se5 98.05(7) 4_575 4_575 ?
In3 Se1 Sn1 0.0 3_676 3_676 ?
In3 Se1 Sn1 78.1 3_676 . ?
Sn1 Se1 Sn1 78.1(12) 3_676 . ?
Sn1 Se1' In3 82.0 . 3_676 ?
Sn1 Se1' Sn1 81.96(10) . 3_676 ?
In3 Se1' Sn1 0.0 3_676 3_676 ?
In1 Se2 Sn1 101.26(8) . . ?
Sn1 Se3 In2 102.34(7) . . ?
In4 Se4 Sn2 0.0 4_676 4_676 ?
In4 Se4 In2 83.18(6) 4_676 . ?
Sn2 Se4 In2 83.18(6) 4_676 . ?
In4 Se5 Sn2 0.0 4_676 4_676 ?
In4 Se5 In2 82.56(6) 4_676 . ?
Sn2 Se5 In2 82.56(6) 4_676 . ?
In2 Se6 In1 98.61(7) . . ?
Sn2 Se7 In1 81.76(6) . . ?
Sn2 Se8 In1 82.24(6) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Ni1 127.6(4) . . ?
C5 N1 Ni1 112.4(4) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C11 116.2(8) . . ?
C3 C4 C11 123.8(8) . . ?
C10 C5 C4 121.3(6) . . ?
C10 C5 N1 118.7(6) . . ?
C4 C5 N1 120.0 . . ?
C6 N2 C10 120.0 . . ?
C6 N2 Ni1 127.1(4) . . ?
C10 N2 Ni1 112.9(4) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 H6 120.0 . . ?
N2 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C12 116.2(9) . . ?
C8 C9 C12 123.8(9) . . ?
C5 C10 C9 123.0(6) . . ?
C5 C10 N2 117.0(6) . . ?
C9 C10 N2 120.0 . . ?
C12 C11 C4 123.7(15) . . ?
C12 C11 H11 118.1 . . ?
C4 C11 H11 118.1 . . ?
C11 C12 C9 119.5(15) . . ?
C11 C12 H12 120.3 . . ?
C9 C12 H12 120.3 . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Ni1 127.0(4) . . ?
C17 N3 Ni1 112.9(4) . . ?
N3 C13 C14 120.0 . . ?
N3 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C23 113.8(10) . . ?
C15 C16 C23 126.2(10) . . ?
C22 C17 C16 122.5(7) . . ?
C22 C17 N3 117.5(7) . . ?
C16 C17 N3 120.0 . . ?
C18 N4 C22 120.0 . . ?
C18 N4 Ni1 127.2(5) . . ?
C22 N4 Ni1 112.8(5) . . ?
N4 C18 C19 120.0 . . ?
N4 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 116.3(10) . . ?
C20 C21 C24 123.7(10) . . ?
C17 C22 C21 122.6(7) . . ?
C17 C22 N4 117.4(7) . . ?
C21 C22 N4 120.0 . . ?
C24 C23 C16 124.7(15) . . ?
C24 C23 H23 117.7 . . ?
C16 C23 H23 117.7 . . ?
C23 C24 C21 120.1(14) . . ?
C23 C24 H24 119.9 . . ?
C21 C24 H24 119.9 . . ?
C25 N5 C29 120.0 . . ?
C25 N5 Ni1 126.3(5) . . ?
C29 N5 Ni1 113.4(5) . . ?
C26 C25 N5 120.0 . . ?
C26 C25 H25 120.0 . . ?
N5 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C35 116.9(11) . . ?
C27 C28 C35 123.1(11) . . ?
C34 C29 C28 124.0(7) . . ?
C34 C29 N5 116.0(7) . . ?
C28 C29 N5 120.0 . . ?
C30 N6 C34 120.0 . . ?
C30 N6 Ni1 127.6(4) . . ?
C34 N6 Ni1 112.0(4) . . ?
N6 C30 C31 120.0 . . ?
N6 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 113.9(10) . . ?
C32 C33 C36 126.1(10) . . ?
C29 C34 C33 121.6(7) . . ?
C29 C34 N6 118.4(7) . . ?
C33 C34 N6 120.0 . . ?
C36 C35 C28 119.3(17) . . ?
C36 C35 H35 120.3 . . ?
C28 C35 H35 120.3 . . ?
C35 C36 C33 124.2(16) . . ?
C35 C36 H36 117.9 . . ?
C33 C36 H36 117.9 . . ?

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
C5 N1 C1 C2 0.0 . . . . ?
Ni1 N1 C1 C2 178.8(5) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C11 -179.8(13) . . . . ?
C3 C4 C5 C10 178.9(8) . . . . ?
C11 C4 C5 C10 -1.2(12) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C11 C4 C5 N1 179.9(12) . . . . ?
C1 N1 C5 C10 -179.0(8) . . . . ?
Ni1 N1 C5 C10 2.0(7) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Ni1 N1 C5 C4 -179.0(5) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
Ni1 N2 C6 C7 -179.7(5) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C12 178.8(13) . . . . ?
C4 C5 C10 C9 0.7(8) . . . . ?
N1 C5 C10 C9 179.6(4) . . . . ?
C4 C5 C10 N2 178.3(4) . . . . ?
N1 C5 C10 N2 -2.8(9) . . . . ?
C8 C9 C10 C5 177.5(8) . . . . ?
C12 C9 C10 C5 -1.4(12) . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C12 C9 C10 N2 -178.9(12) . . . . ?
C6 N2 C10 C5 -177.7(7) . . . . ?
Ni1 N2 C10 C5 2.1(7) . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
Ni1 N2 C10 C9 179.7(5) . . . . ?
C5 C4 C11 C12 3(3) . . . . ?
C3 C4 C11 C12 -177.3(17) . . . . ?
C4 C11 C12 C9 -4(3) . . . . ?
C10 C9 C12 C11 3(2) . . . . ?
C8 C9 C12 C11 -176.0(16) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
Ni1 N3 C13 C14 -177.2(6) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C23 179.6(12) . . . . ?
C15 C16 C17 C22 -179.1(9) . . . . ?
C23 C16 C17 C22 1.3(10) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C23 C16 C17 N3 -179.6(10) . . . . ?
C13 N3 C17 C22 179.1(9) . . . . ?
Ni1 N3 C17 C22 -3.3(8) . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
Ni1 N3 C17 C16 177.5(5) . . . . ?
C22 N4 C18 C19 0.0 . . . . ?
Ni1 N4 C18 C19 176.5(6) . . . . ?
N4 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 -179.9(12) . . . . ?
C16 C17 C22 C21 -1.1(9) . . . . ?
N3 C17 C22 C21 179.8(5) . . . . ?
C16 C17 C22 N4 180.0(5) . . . . ?
N3 C17 C22 N4 0.9(9) . . . . ?
C20 C21 C22 C17 -178.9(9) . . . . ?
C24 C21 C22 C17 1.1(11) . . . . ?
C20 C21 C22 N4 0.0 . . . . ?
C24 C21 C22 N4 179.9(11) . . . . ?
C18 N4 C22 C17 178.9(8) . . . . ?
Ni1 N4 C22 C17 2.0(7) . . . . ?
C18 N4 C22 C21 0.0 . . . . ?
Ni1 N4 C22 C21 -176.9(5) . . . . ?
C17 C16 C23 C24 -2(2) . . . . ?
C15 C16 C23 C24 178.6(14) . . . . ?
C16 C23 C24 C21 2(3) . . . . ?
C22 C21 C24 C23 -1(2) . . . . ?
C20 C21 C24 C23 178.5(13) . . . . ?
C29 N5 C25 C26 0.0 . . . . ?
Ni1 N5 C25 C26 173.6(6) . . . . ?
N5 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C35 179.5(12) . . . . ?
C27 C28 C29 C34 177.8(9) . . . . ?
C35 C28 C29 C34 -1.7(12) . . . . ?
C27 C28 C29 N5 0.0 . . . . ?
C35 C28 C29 N5 -179.5(12) . . . . ?
C25 N5 C29 C34 -177.9(8) . . . . ?
Ni1 N5 C29 C34 7.7(7) . . . . ?
C25 N5 C29 C28 0.0 . . . . ?
Ni1 N5 C29 C28 -174.4(5) . . . . ?
C34 N6 C30 C31 0.0 . . . . ?
Ni1 N6 C30 C31 -172.0(6) . . . . ?
N6 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 C36 178.5(13) . . . . ?
C28 C29 C34 C33 1.4(9) . . . . ?
N5 C29 C34 C33 179.3(5) . . . . ?
C28 C29 C34 N6 -177.9(5) . . . . ?
N5 C29 C34 N6 -0.1(9) . . . . ?
C32 C33 C34 C29 -179.3(9) . . . . ?
C36 C33 C34 C29 2.0(11) . . . . ?
C32 C33 C34 N6 0.0 . . . . ?
C36 C33 C34 N6 -178.7(11) . . . . ?
C30 N6 C34 C29 179.3(9) . . . . ?
Ni1 N6 C34 C29 -7.5(8) . . . . ?
C30 N6 C34 C33 0.0 . . . . ?
Ni1 N6 C34 C33 173.2(5) . . . . ?
C29 C28 C35 C36 -2(2) . . . . ?
C27 C28 C35 C36 178.9(14) . . . . ?
C28 C35 C36 C33 5(3) . . . . ?
C34 C33 C36 C35 -5(2) . . . . ?
C32 C33 C36 C35 176.0(15) . . . . ?

_refine_diff_density_max         1.143
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.190

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.003 0.500 0.012 851 250 ' '
2 0.014 1.000 0.490 851 250 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1017774'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 Fe In2 N7 O2 S8 Sn2'
_chemical_formula_weight         1414.11

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.130(3)
_cell_length_b                   23.728(5)
_cell_length_c                   15.450(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.46(3)
_cell_angle_gamma                90
_cell_volume                     5291(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18579
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Block
_exptl_crystal_colour            'dark Red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.421
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43446
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9271
_reflns_number_gt                7145
_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 Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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+70.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9271
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Fe1 Fe 0.59824(10) 0.78616(6) 0.72771(10) 0.0382(4) Uani 1 1 d . . . . .
In1 In 0.39259(5) 0.35048(3) 0.73234(5) 0.0429(2) Uani 0.5 1 d . . P . .
Sn3 Sn 0.39259(5) 0.35048(3) 0.73234(5) 0.0429(2) Uani 0.5 1 d . . P . .
In2 In 0.56106(6) 0.29604(4) 0.94614(6) 0.0475(2) Uani 0.5 1 d . . P . .
Sn4 Sn 0.56106(6) 0.29604(4) 0.94614(6) 0.0475(2) Uani 0.5 1 d . . P . .
Sn1 Sn 0.46282(6) 0.44496(3) 0.93556(6) 0.0502(2) Uani 0.5 1 d . . P . .
In3 In 0.46282(6) 0.44496(3) 0.93556(6) 0.0502(2) Uani 0.5 1 d . . P . .
Sn2 Sn 0.22192(5) 0.28428(3) 0.58532(6) 0.0465(2) Uani 0.5 1 d . . P . .
In4 In 0.22192(5) 0.28428(3) 0.58532(6) 0.0465(2) Uani 0.5 1 d . . P . .
S1 S 0.6170(2) 0.48742(16) 0.9942(3) 0.0745(11) Uani 1 1 d . . . . .
S2 S 0.4018(2) 0.44955(12) 0.7713(2) 0.0587(8) Uani 1 1 d . . . . .
S3 S 0.4424(2) 0.35028(14) 0.9836(2) 0.0594(8) Uani 1 1 d . . . . .
S4 S 0.5358(2) 0.29695(14) 0.7833(2) 0.0533(8) Uani 1 1 d . . . . .
S5 S 0.3373(2) 0.34790(14) 0.5629(2) 0.0520(7) Uani 1 1 d . . . . .
S6 S 0.2642(2) 0.29167(13) 0.7494(2) 0.0508(7) Uani 1 1 d . . . . .
S7 S 0.0591(2) 0.30111(14) 0.5066(2) 0.0564(8) Uani 1 1 d . . . . .
S8 S 0.2275(2) 0.18975(14) 0.5279(2) 0.0560(8) Uani 1 1 d . . . . .
N1 N 0.6836(6) 0.8456(3) 0.7137(6) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.6733(6) 0.7907(4) 0.8562(6) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.6769(6) 0.7251(3) 0.7071(6) 0.0367(19) Uani 1 1 d . . . . .
N4 N 0.5236(6) 0.7223(4) 0.7491(6) 0.041(2) Uani 1 1 d . . . . .
N5 N 0.5229(6) 0.7881(3) 0.5975(6) 0.042(2) Uani 1 1 d . . . . .
N6 N 0.5073(6) 0.8437(4) 0.7401(6) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.6886(8) 0.8724(5) 0.6401(8) 0.053(3) Uani 1 1 d . . . . .
H1 H 0.6435 0.8655 0.5852 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7603(11) 0.9111(5) 0.6423(11) 0.066(4) Uani 1 1 d . . . . .
H2 H 0.7601 0.9296 0.5892 0.079 Uiso 1 1 calc R U . . .
C3 C 0.8270(11) 0.9216(6) 0.7170(12) 0.075(4) Uani 1 1 d . . . . .
H3 H 0.8743 0.9467 0.7172 0.090 Uiso 1 1 calc R U . . .
C4 C 0.8252(9) 0.8937(5) 0.7975(10) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.7533(7) 0.8567(5) 0.7917(8) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.6659(9) 0.7633(6) 0.9293(9) 0.064(4) Uani 1 1 d . . . . .
H6 H 0.6163 0.7388 0.9220 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7274(10) 0.7693(7) 1.0147(10) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.7171 0.7500 1.0632 0.092 Uiso 1 1 calc R U . . .
C8 C 0.8044(11) 0.8036(7) 1.0294(10) 0.088(5) Uani 1 1 d . . . . .
H8 H 0.8494 0.8052 1.0856 0.105 Uiso 1 1 calc R U . . .
C9 C 0.8119(10) 0.8371(7) 0.9529(9) 0.080(4) Uani 1 1 d . . . . .
C10 C 0.7461(8) 0.8277(5) 0.8703(8) 0.050(3) Uani 1 1 d . . . . .
C11 C 0.8953(12) 0.9022(7) 0.8839(14) 0.097(5) Uani 1 1 d . . . . .
H11 H 0.9436 0.9273 0.8879 0.116 Uiso 1 1 calc R U . . .
C12 C 0.8913(10) 0.8745(7) 0.9575(13) 0.094(5) Uani 1 1 d . . . . .
H12 H 0.9384 0.8788 1.0119 0.113 Uiso 1 1 calc R U . . .
C13 C 0.7554(8) 0.7271(5) 0.6834(8) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.7793 0.7621 0.6751 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8029(8) 0.6783(5) 0.6706(8) 0.050(3) Uani 1 1 d . . . . .
H14 H 0.8567 0.6818 0.6538 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7721(9) 0.6275(5) 0.6822(9) 0.063(4) Uani 1 1 d . . . . .
H15 H 0.8039 0.5953 0.6743 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6913(8) 0.6236(5) 0.7066(9) 0.058(3) Uani 1 1 d . . . . .
C17 C 0.6465(7) 0.6720(4) 0.7191(8) 0.043(3) Uani 1 1 d . . . . .
C18 C 0.4463(7) 0.7210(5) 0.7716(8) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.4191 0.7552 0.7787 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4024(9) 0.6712(5) 0.7854(9) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.3469 0.6728 0.7995 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4398(8) 0.6224(5) 0.7784(8) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.4108 0.5897 0.7890 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5238(9) 0.6179(5) 0.7550(9) 0.060(3) Uani 1 1 d . . . . .
C22 C 0.5630(7) 0.6728(5) 0.7428(8) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.6503(10) 0.5700(5) 0.7219(13) 0.091(6) Uani 1 1 d . . . . .
H23 H 0.6801 0.5364 0.7172 0.109 Uiso 1 1 calc R U . . .
C24 C 0.5706(11) 0.5687(6) 0.7426(13) 0.094(6) Uani 1 1 d . . . . .
H24 H 0.5451 0.5339 0.7491 0.113 Uiso 1 1 calc R U . . .
C25 C 0.5342(9) 0.7609(5) 0.5264(8) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.5851 0.7373 0.5345 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4722(11) 0.7668(6) 0.4405(8) 0.072(4) Uani 1 1 d . . . . .
H26 H 0.4800 0.7455 0.3929 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4029(11) 0.8018(7) 0.4256(9) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.3630 0.8058 0.3670 0.097 Uiso 1 1 calc R U . . .
C28 C 0.3873(9) 0.8341(6) 0.4978(9) 0.064(3) Uani 1 1 d . . . . .
C29 C 0.4503(8) 0.8258(5) 0.5846(7) 0.048(3) Uani 1 1 d . . . . .
C30 C 0.5018(10) 0.8706(5) 0.8148(10) 0.065(4) Uani 1 1 d . . . . .
H30 H 0.5468 0.8643 0.8700 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4292(11) 0.9081(6) 0.8108(12) 0.079(5) Uani 1 1 d . . . . .
H31 H 0.4245 0.9244 0.8640 0.095 Uiso 1 1 calc R U . . .
C32 C 0.3671(11) 0.9209(6) 0.7326(12) 0.076(4) Uani 1 1 d . . . . .
H32 H 0.3217 0.9476 0.7308 0.091 Uiso 1 1 calc R U . . .
C33 C 0.3697(10) 0.8937(5) 0.6514(11) 0.067(4) Uani 1 1 d . . . . .
C34 C 0.4425(8) 0.8543(4) 0.6616(8) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.3108(11) 0.8747(8) 0.4909(13) 0.097(5) Uani 1 1 d . . . . .
H35 H 0.2666 0.8810 0.4352 0.116 Uiso 1 1 calc R U . . .
C36 C 0.3057(10) 0.9018(7) 0.5632(14) 0.089(5) Uani 1 1 d . . . . .
H36 H 0.2580 0.9277 0.5568 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.961(8) . ?
Fe1 N1 1.968(8) . ?
Fe1 N2 1.972(10) . ?
Fe1 N4 1.976(8) . ?
Fe1 N6 1.989(9) . ?
Fe1 N5 1.993(10) . ?
In1 S2 2.420(3) . ?
In1 S4 2.430(3) . ?
In1 S6 2.470(3) . ?
In1 S5 2.498(3) . ?
In1 Sn2 3.2826(14) . ?
In2 S3 2.416(3) . ?
In2 S4 2.429(3) . ?
In2 S8 2.479(3) 4_666 ?
In2 S7 2.491(3) 4_666 ?
In2 Sn2 3.3226(14) 4_666 ?
In2 In4 3.3226(14) 4_666 ?
Sn1 S3 2.415(3) . ?
Sn1 S2 2.429(4) . ?
Sn1 S1 2.449(3) 3_667 ?
Sn1 S1 2.451(3) . ?
Sn1 Sn1 3.2725(16) 3_667 ?
Sn1 In3 3.2725(16) 3_667 ?
Sn2 S5 2.410(3) . ?
Sn2 S8 2.423(3) . ?
Sn2 S6 2.428(3) . ?
Sn2 S7 2.431(3) . ?
Sn2 In2 3.3226(14) 4_565 ?
S1 In3 2.449(3) 3_667 ?
S1 Sn1 2.449(3) 3_667 ?
S7 Sn4 2.491(3) 4_565 ?
S7 In2 2.491(3) 4_565 ?
S8 Sn4 2.479(3) 4_565 ?
S8 In2 2.479(3) 4_565 ?
N1 C1 1.324(13) . ?
N1 C5 1.369(14) . ?
N2 C6 1.338(14) . ?
N2 C10 1.374(14) . ?
N3 C13 1.345(12) . ?
N3 C17 1.372(12) . ?
N4 C18 1.316(12) . ?
N4 C22 1.335(13) . ?
N5 C25 1.329(14) . ?
N5 C29 1.383(14) . ?
N6 C34 1.334(14) . ?
N6 C30 1.343(15) . ?
C1 C2 1.413(16) . ?
C2 C3 1.31(2) . ?
C3 C4 1.416(19) . ?
C4 C5 1.381(16) . ?
C4 C11 1.45(2) . ?
C5 C10 1.427(16) . ?
C6 C7 1.374(19) . ?
C7 C8 1.38(2) . ?
C8 C9 1.46(2) . ?
C9 C10 1.381(17) . ?
C9 C12 1.48(2) . ?
C11 C12 1.33(2) . ?
C13 C14 1.407(15) . ?
C14 C15 1.323(16) . ?
C15 C16 1.387(16) . ?
C16 C17 1.375(15) . ?
C16 C23 1.466(17) . ?
C17 C22 1.417(14) . ?
C18 C19 1.404(15) . ?
C19 C20 1.306(16) . ?
C20 C21 1.425(16) . ?
C21 C24 1.408(17) . ?
C21 C22 1.466(16) . ?
C23 C24 1.337(17) . ?
C25 C26 1.383(17) . ?
C26 C27 1.302(19) . ?
C27 C28 1.431(19) . ?
C28 C29 1.407(16) . ?
C28 C35 1.485(19) . ?
C29 C34 1.404(15) . ?
C30 C31 1.400(19) . ?
C31 C32 1.32(2) . ?
C32 C33 1.42(2) . ?
C33 C34 1.417(16) . ?
C33 C36 1.43(2) . ?
C35 C36 1.31(2) . ?

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
N3 Fe1 N1 93.6(3) . . ?
N3 Fe1 N2 90.6(4) . . ?
N1 Fe1 N2 82.7(4) . . ?
N3 Fe1 N4 82.3(3) . . ?
N1 Fe1 N4 174.3(4) . . ?
N2 Fe1 N4 93.4(4) . . ?
N3 Fe1 N6 174.0(4) . . ?
N1 Fe1 N6 90.8(4) . . ?
N2 Fe1 N6 94.1(4) . . ?
N4 Fe1 N6 93.6(3) . . ?
N3 Fe1 N5 92.6(3) . . ?
N1 Fe1 N5 93.9(4) . . ?
N2 Fe1 N5 175.5(4) . . ?
N4 Fe1 N5 90.2(4) . . ?
N6 Fe1 N5 83.0(4) . . ?
S2 In1 S4 116.60(12) . . ?
S2 In1 S6 120.72(11) . . ?
S4 In1 S6 108.89(12) . . ?
S2 In1 S5 105.09(11) . . ?
S4 In1 S5 108.20(11) . . ?
S6 In1 S5 94.10(10) . . ?
S2 In1 Sn2 127.70(9) . . ?
S4 In1 Sn2 114.45(9) . . ?
S6 In1 Sn2 47.38(7) . . ?
S5 In1 Sn2 46.90(7) . . ?
S3 In2 S4 110.24(11) . . ?
S3 In2 S8 121.33(12) . 4_666 ?
S4 In2 S8 110.30(11) . 4_666 ?
S3 In2 S7 108.05(11) . 4_666 ?
S4 In2 S7 112.40(12) . 4_666 ?
S8 In2 S7 93.39(11) 4_666 4_666 ?
S3 In2 Sn2 127.10(9) . 4_666 ?
S4 In2 Sn2 122.18(8) . 4_666 ?
S8 In2 Sn2 46.62(8) 4_666 4_666 ?
S7 In2 Sn2 46.77(7) 4_666 4_666 ?
S3 In2 In4 127.10(9) . 4_666 ?
S4 In2 In4 122.18(8) . 4_666 ?
S8 In2 In4 46.62(8) 4_666 4_666 ?
S7 In2 In4 46.77(7) 4_666 4_666 ?
Sn2 In2 In4 0.00(3) 4_666 4_666 ?
S3 Sn1 S2 108.62(11) . . ?
S3 Sn1 S1 110.35(13) . 3_667 ?
S2 Sn1 S1 110.53(14) . 3_667 ?
S3 Sn1 S1 117.66(14) . . ?
S2 Sn1 S1 112.87(14) . . ?
S1 Sn1 S1 96.21(10) 3_667 . ?
S3 Sn1 Sn1 127.44(10) . 3_667 ?
S2 Sn1 Sn1 123.61(8) . 3_667 ?
S1 Sn1 Sn1 48.13(8) 3_667 3_667 ?
S1 Sn1 Sn1 48.07(8) . 3_667 ?
S3 Sn1 In3 127.44(10) . 3_667 ?
S2 Sn1 In3 123.61(8) . 3_667 ?
S1 Sn1 In3 48.13(8) 3_667 3_667 ?
S1 Sn1 In3 48.07(8) . 3_667 ?
Sn1 Sn1 In3 0.00(3) 3_667 3_667 ?
S5 Sn2 S8 114.88(11) . . ?
S5 Sn2 S6 97.45(10) . . ?
S8 Sn2 S6 114.97(12) . . ?
S5 Sn2 S7 119.62(12) . . ?
S8 Sn2 S7 96.35(11) . . ?
S6 Sn2 S7 114.85(11) . . ?
S5 Sn2 In1 49.18(7) . . ?
S8 Sn2 In1 126.13(8) . . ?
S6 Sn2 In1 48.46(7) . . ?
S7 Sn2 In1 137.41(8) . . ?
S5 Sn2 In2 133.46(8) . 4_565 ?
S8 Sn2 In2 48.04(8) . 4_565 ?
S6 Sn2 In2 129.01(8) . 4_565 ?
S7 Sn2 In2 48.31(8) . 4_565 ?
In1 Sn2 In2 173.59(4) . 4_565 ?
In3 S1 Sn1 0.0 3_667 3_667 ?
In3 S1 Sn1 83.8 3_667 . ?
Sn1 S1 Sn1 83.79(10) 3_667 . ?
In1 S2 Sn1 101.05(12) . . ?
Sn1 S3 In2 104.43(11) . . ?
In2 S4 In1 100.85(11) . . ?
Sn2 S5 In1 83.92(9) . . ?
Sn2 S6 In1 84.16(9) . . ?
Sn2 S7 Sn4 84.92(10) . 4_565 ?
Sn2 S7 In2 84.92(10) . 4_565 ?
Sn4 S7 In2 0.0 4_565 4_565 ?
Sn2 S8 Sn4 85.34(10) . 4_565 ?
Sn2 S8 In2 85.34(10) . 4_565 ?
Sn4 S8 In2 0.0 4_565 4_565 ?
C1 N1 C5 116.0(10) . . ?
C1 N1 Fe1 130.3(9) . . ?
C5 N1 Fe1 113.4(7) . . ?
C6 N2 C10 116.3(11) . . ?
C6 N2 Fe1 130.9(9) . . ?
C10 N2 Fe1 112.8(7) . . ?
C13 N3 C17 115.4(8) . . ?
C13 N3 Fe1 130.3(7) . . ?
C17 N3 Fe1 114.3(6) . . ?
C18 N4 C22 116.8(9) . . ?
C18 N4 Fe1 131.3(8) . . ?
C22 N4 Fe1 111.9(7) . . ?
C25 N5 C29 119.2(10) . . ?
C25 N5 Fe1 130.3(8) . . ?
C29 N5 Fe1 110.5(7) . . ?
C34 N6 C30 118.3(10) . . ?
C34 N6 Fe1 112.5(7) . . ?
C30 N6 Fe1 129.2(9) . . ?
N1 C1 C2 122.1(13) . . ?
C3 C2 C1 121.9(13) . . ?
C2 C3 C4 118.1(13) . . ?
C5 C4 C3 117.6(13) . . ?
C5 C4 C11 119.5(13) . . ?
C3 C4 C11 122.9(14) . . ?
N1 C5 C4 124.2(11) . . ?
N1 C5 C10 115.0(10) . . ?
C4 C5 C10 120.8(12) . . ?
N2 C6 C7 123.8(12) . . ?
C6 C7 C8 120.9(13) . . ?
C7 C8 C9 117.1(13) . . ?
C10 C9 C8 116.9(14) . . ?
C10 C9 C12 119.4(14) . . ?
C8 C9 C12 123.3(14) . . ?
N2 C10 C9 124.8(12) . . ?
N2 C10 C5 115.8(11) . . ?
C9 C10 C5 119.4(12) . . ?
C12 C11 C4 120.7(15) . . ?
C11 C12 C9 120.0(15) . . ?
N3 C13 C14 122.6(10) . . ?
C15 C14 C13 121.0(10) . . ?
C14 C15 C16 118.1(11) . . ?
C17 C16 C15 119.7(11) . . ?
C17 C16 C23 116.9(10) . . ?
C15 C16 C23 123.4(11) . . ?
N3 C17 C16 123.2(9) . . ?
N3 C17 C22 112.6(9) . . ?
C16 C17 C22 124.2(10) . . ?
N4 C18 C19 123.9(11) . . ?
C20 C19 C18 119.8(11) . . ?
C19 C20 C21 122.0(12) . . ?
C24 C21 C20 128.3(12) . . ?
C24 C21 C22 118.6(11) . . ?
C20 C21 C22 113.1(11) . . ?
N4 C22 C17 118.9(10) . . ?
N4 C22 C21 124.4(10) . . ?
C17 C22 C21 116.7(10) . . ?
C24 C23 C16 120.9(12) . . ?
C23 C24 C21 122.8(13) . . ?
N5 C25 C26 121.7(13) . . ?
C27 C26 C25 120.8(13) . . ?
C26 C27 C28 121.0(13) . . ?
C29 C28 C27 116.5(12) . . ?
C29 C28 C35 116.7(13) . . ?
C27 C28 C35 126.8(14) . . ?
N5 C29 C34 117.0(9) . . ?
N5 C29 C28 120.6(11) . . ?
C34 C29 C28 122.4(11) . . ?
N6 C30 C31 120.9(14) . . ?
C32 C31 C30 121.2(14) . . ?
C31 C32 C33 120.1(13) . . ?
C34 C33 C32 115.3(14) . . ?
C34 C33 C36 118.5(13) . . ?
C32 C33 C36 126.2(14) . . ?
N6 C34 C29 117.0(10) . . ?
N6 C34 C33 124.0(11) . . ?
C29 C34 C33 118.9(12) . . ?
C36 C35 C28 120.1(15) . . ?
C35 C36 C33 123.4(14) . . ?

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
C5 N1 C1 C2 -1.4(16) . . . . ?
Fe1 N1 C1 C2 -174.6(8) . . . . ?
N1 C1 C2 C3 1.6(19) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 0.5(19) . . . . ?
C2 C3 C4 C11 -179.9(14) . . . . ?
C1 N1 C5 C4 1.0(16) . . . . ?
Fe1 N1 C5 C4 175.3(9) . . . . ?
C1 N1 C5 C10 179.6(9) . . . . ?
Fe1 N1 C5 C10 -6.1(12) . . . . ?
C3 C4 C5 N1 -0.5(17) . . . . ?
C11 C4 C5 N1 179.9(12) . . . . ?
C3 C4 C5 C10 -179.0(11) . . . . ?
C11 C4 C5 C10 1.4(18) . . . . ?
C10 N2 C6 C7 -1.7(19) . . . . ?
Fe1 N2 C6 C7 176.5(11) . . . . ?
N2 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 6(2) . . . . ?
C7 C8 C9 C10 -6(2) . . . . ?
C7 C8 C9 C12 -178.4(15) . . . . ?
C6 N2 C10 C9 1.7(18) . . . . ?
Fe1 N2 C10 C9 -176.9(11) . . . . ?
C6 N2 C10 C5 180.0(10) . . . . ?
Fe1 N2 C10 C5 1.4(12) . . . . ?
C8 C9 C10 N2 2(2) . . . . ?
C12 C9 C10 N2 175.0(13) . . . . ?
C8 C9 C10 C5 -176.1(12) . . . . ?
C12 C9 C10 C5 -3(2) . . . . ?
N1 C5 C10 N2 3.1(14) . . . . ?
C4 C5 C10 N2 -178.2(10) . . . . ?
N1 C5 C10 C9 -178.5(11) . . . . ?
C4 C5 C10 C9 0.2(17) . . . . ?
C5 C4 C11 C12 0(2) . . . . ?
C3 C4 C11 C12 -179.2(15) . . . . ?
C4 C11 C12 C9 -3(3) . . . . ?
C10 C9 C12 C11 5(3) . . . . ?
C8 C9 C12 C11 177.4(17) . . . . ?
C17 N3 C13 C14 0.7(16) . . . . ?
Fe1 N3 C13 C14 -179.4(8) . . . . ?
N3 C13 C14 C15 -0.5(19) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C23 -179.6(14) . . . . ?
C13 N3 C17 C16 -1.1(16) . . . . ?
Fe1 N3 C17 C16 179.0(10) . . . . ?
C13 N3 C17 C22 -179.3(10) . . . . ?
Fe1 N3 C17 C22 0.9(12) . . . . ?
C15 C16 C17 N3 1(2) . . . . ?
C23 C16 C17 N3 -179.9(13) . . . . ?
C15 C16 C17 C22 179.2(12) . . . . ?
C23 C16 C17 C22 -2(2) . . . . ?
C22 N4 C18 C19 -2.6(17) . . . . ?
Fe1 N4 C18 C19 -179.1(9) . . . . ?
N4 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C24 -178.1(16) . . . . ?
C19 C20 C21 C22 1.6(19) . . . . ?
C18 N4 C22 C17 -179.8(10) . . . . ?
Fe1 N4 C22 C17 -2.6(13) . . . . ?
C18 N4 C22 C21 3.0(17) . . . . ?
Fe1 N4 C22 C21 -179.8(9) . . . . ?
N3 C17 C22 N4 1.2(15) . . . . ?
C16 C17 C22 N4 -176.9(12) . . . . ?
N3 C17 C22 C21 178.6(10) . . . . ?
C16 C17 C22 C21 0.5(18) . . . . ?
C24 C21 C22 N4 177.3(14) . . . . ?
C20 C21 C22 N4 -2.5(18) . . . . ?
C24 C21 C22 C17 0.0(19) . . . . ?
C20 C21 C22 C17 -179.7(11) . . . . ?
C17 C16 C23 C24 3(3) . . . . ?
C15 C16 C23 C24 -178.0(17) . . . . ?
C16 C23 C24 C21 -3(3) . . . . ?
C20 C21 C24 C23 -179.0(16) . . . . ?
C22 C21 C24 C23 1(3) . . . . ?
C29 N5 C25 C26 -3.8(17) . . . . ?
Fe1 N5 C25 C26 178.2(10) . . . . ?
N5 C25 C26 C27 4(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C26 C27 C28 C35 -179.1(16) . . . . ?
C25 N5 C29 C34 -178.7(10) . . . . ?
Fe1 N5 C29 C34 -0.4(12) . . . . ?
C25 N5 C29 C28 2.0(16) . . . . ?
Fe1 N5 C29 C28 -179.7(9) . . . . ?
C27 C28 C29 N5 -0.1(18) . . . . ?
C35 C28 C29 N5 179.1(11) . . . . ?
C27 C28 C29 C34 -179.3(12) . . . . ?
C35 C28 C29 C34 -0.1(19) . . . . ?
C34 N6 C30 C31 1.0(17) . . . . ?
Fe1 N6 C30 C31 -176.7(9) . . . . ?
N6 C30 C31 C32 -4(2) . . . . ?
C30 C31 C32 C33 4(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C36 177.8(15) . . . . ?
C30 N6 C34 C29 179.7(10) . . . . ?
Fe1 N6 C34 C29 -2.3(12) . . . . ?
C30 N6 C34 C33 2.2(16) . . . . ?
Fe1 N6 C34 C33 -179.7(9) . . . . ?
N5 C29 C34 N6 1.8(15) . . . . ?
C28 C29 C34 N6 -178.9(11) . . . . ?
N5 C29 C34 C33 179.4(10) . . . . ?
C28 C29 C34 C33 -1.3(17) . . . . ?
C32 C33 C34 N6 -2.3(18) . . . . ?
C36 C33 C34 N6 178.9(12) . . . . ?
C32 C33 C34 C29 -179.7(11) . . . . ?
C36 C33 C34 C29 1.5(18) . . . . ?
C29 C28 C35 C36 2(2) . . . . ?
C27 C28 C35 C36 -179.4(16) . . . . ?
C28 C35 C36 C33 -1(3) . . . . ?
C34 C33 C36 C35 0(2) . . . . ?
C32 C33 C36 C35 -178.8(16) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.173


# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.002 0.500 -0.004 765 154 ' '
2 0.004 0.000 0.488 765 153 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1017775'
_audit_update_record             
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H45 Co In2 N7 O4 Se8 Sn2'
_chemical_formula_weight         1869.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.610(3)
_cell_length_b                   24.238(5)
_cell_length_c                   15.828(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.04(3)
_cell_angle_gamma                90
_cell_volume                     5726(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29618
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      34.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_F_000             3500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    7.066
_shelx_estimated_absorpt_T_min   0.091
_shelx_estimated_absorpt_T_max   0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21988
_diffrn_reflns_av_unetI/netI     0.1475
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10001
_reflns_number_gt                6729
_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., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0010P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10001
_refine_ls_number_parameters     437
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0918
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.111
_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
Co1 Co 0.59443(14) 0.21124(9) 0.22736(14) 0.0424(5) Uani 1 1 d . . . . .
In1 In 0.10379(7) 0.15354(5) 0.26674(7) 0.0436(3) Uani 0.5 1 d . U P . .
Sn3 Sn 0.10379(7) 0.15354(5) 0.26674(7) 0.0436(3) Uani 0.5 1 d . . P . .
In2 In 0.43742(7) 0.29449(5) 0.55354(7) 0.0460(3) Uani 0.5 1 d . U P . .
Sn4 Sn 0.43742(7) 0.29449(5) 0.55354(7) 0.0460(3) Uani 0.5 1 d . . P . .
Sn1 Sn 0.03516(8) 0.05594(5) 0.06375(9) 0.0528(3) Uani 0.5 1 d . . P . .
In3 In 0.03516(8) 0.05594(5) 0.06375(9) 0.0528(3) Uani 0.5 1 d . . P . .
Sn2 Sn 0.27450(7) 0.21854(5) 0.41255(7) 0.0442(3) Uani 0.5 1 d . U P . .
In4 In 0.27450(7) 0.21854(5) 0.41255(7) 0.0442(3) Uani 0.5 1 d . . P . .
Se1 Se -0.113(3) 0.0063(18) 0.022(3) 0.127(14) Uani 0.25 1 d . . P . .
Se1' Se -0.125(2) 0.0179(16) -0.013(2) 0.092(12) Uiso 0.25 1 d . . P . .
Se1A Se -0.1213(7) 0.0157(8) 0.0004(18) 0.079(6) Uani 0.5 1 d . . P . .
Se2 Se 0.09502(17) 0.05202(10) 0.23006(17) 0.0810(7) Uani 1 1 d . U . . .
Se3 Se -0.04128(16) 0.20579(12) 0.21700(15) 0.0884(8) Uani 1 1 d . U . . .
Se4 Se 0.15655(15) 0.15363(10) 0.43794(14) 0.0727(6) Uani 1 1 d . U . . .
Se5 Se 0.23103(15) 0.21345(11) 0.24505(14) 0.0732(6) Uani 1 1 d . U . . .
Se6 Se 0.43828(15) 0.19585(10) 0.49116(16) 0.0766(7) Uani 1 1 d . U . . .
Se7 Se 0.27145(15) 0.31532(10) 0.47336(15) 0.0749(6) Uani 1 1 d . U . . .
Se8 Se 0.55901(17) 0.34836(11) 0.51456(17) 0.0859(7) Uani 1 1 d . U . . .
N1 N 0.4941(6) 0.1532(4) 0.2329(8) 0.052(4) Uani 1 1 d G . . . .
C1 C 0.4836(9) 0.1268(5) 0.3072(7) 0.072(6) Uani 1 1 d G . . . .
H1 H 0.5256 0.1321 0.3619 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4102(11) 0.0927(5) 0.2996(11) 0.095(9) Uani 1 1 d G . . . .
H2 H 0.4031 0.0751 0.3494 0.114 Uiso 1 1 calc R U . . .
C3 C 0.3473(9) 0.0849(5) 0.2178(13) 0.093(9) Uani 1 1 d G . . . .
H3 H 0.2982 0.0620 0.2127 0.112 Uiso 1 1 calc R U . . .
C4 C 0.3579(7) 0.1112(6) 0.1435(10) 0.087(8) Uani 1 1 d G . . . .
C5 C 0.4313(7) 0.1454(5) 0.1510(7) 0.060(5) Uani 1 1 d G . . . .
N2 N 0.5166(6) 0.2064(4) 0.0916(5) 0.045(3) Uani 1 1 d G U . . .
C6 C 0.5317(8) 0.2351(5) 0.0212(8) 0.070(6) Uani 1 1 d G . . . .
H6 H 0.5814 0.2580 0.0305 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4724(10) 0.2295(6) -0.0631(6) 0.085(7) Uani 1 1 d G . . . .
H7 H 0.4824 0.2487 -0.1102 0.102 Uiso 1 1 calc R U . . .
C8 C 0.3981(9) 0.1953(7) -0.0771(6) 0.096(8) Uani 1 1 d G . . . .
H8 H 0.3584 0.1915 -0.1335 0.116 Uiso 1 1 calc R U . . .
C9 C 0.3831(7) 0.1666(6) -0.0067(9) 0.098(9) Uani 1 1 d DG . . . .
C10 C 0.4424(8) 0.1722(5) 0.0777(7) 0.056(4) Uani 1 1 d G U . . .
C11 C 0.3074(13) 0.1312(10) -0.0134(18) 0.099(9) Uani 1 1 d D . . . .
H11 H 0.2641 0.1278 -0.0679 0.119 Uiso 1 1 calc R U . . .
C12 C 0.2965(14) 0.1019(12) 0.0581(19) 0.118(11) Uani 1 1 d D . . . .
H12 H 0.2499 0.0767 0.0505 0.142 Uiso 1 1 calc R U . . .
N3 N 0.5206(6) 0.2824(3) 0.2493(6) 0.042(3) Uani 1 1 d G . . . .
C13 C 0.4413(6) 0.2822(4) 0.2725(7) 0.062(5) Uani 1 1 d G . . . .
H13 H 0.4155 0.2489 0.2811 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4007(5) 0.3317(5) 0.2828(7) 0.056(5) Uani 1 1 d G . . . .
H14 H 0.3476 0.3316 0.2983 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4393(7) 0.3815(4) 0.2699(8) 0.062(5) Uani 1 1 d G . . . .
H15 H 0.4121 0.4146 0.2768 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5186(7) 0.3817(3) 0.2467(8) 0.061(5) Uani 1 1 d DG . . . .
C17 C 0.5593(5) 0.3321(4) 0.2365(7) 0.038(4) Uani 1 1 d G . . . .
N4 N 0.6738(6) 0.2782(3) 0.2052(6) 0.039(3) Uani 1 1 d G . . . .
C18 C 0.7514(6) 0.2744(4) 0.1794(7) 0.054(5) Uani 1 1 d G . . . .
H18 H 0.7750 0.2400 0.1729 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7938(6) 0.3220(5) 0.1634(7) 0.064(5) Uani 1 1 d G U . . .
H19 H 0.8457 0.3195 0.1462 0.076 Uiso 1 1 calc R U . . .
C20 C 0.7585(7) 0.3735(4) 0.1732(8) 0.061(5) Uani 1 1 d G U . . .
H20 H 0.7869 0.4054 0.1625 0.074 Uiso 1 1 calc R U . . .
C21 C 0.6809(7) 0.3773(3) 0.1989(8) 0.055(5) Uani 1 1 d DG . . . .
C22 C 0.6385(5) 0.3297(4) 0.2149(7) 0.038(4) Uani 1 1 d G . . . .
C23 C 0.5609(15) 0.4306(8) 0.2290(19) 0.103(9) Uani 1 1 d D . . . .
H23 H 0.5344 0.4645 0.2322 0.123 Uiso 1 1 calc R U . . .
C24 C 0.6408(15) 0.4288(7) 0.207(2) 0.110(10) Uani 1 1 d D . . . .
H24 H 0.6680 0.4614 0.1977 0.131 Uiso 1 1 calc R U . . .
N5 N 0.6742(6) 0.2040(4) 0.3629(6) 0.042(3) Uani 1 1 d G . . . .
C25 C 0.6649(8) 0.2330(5) 0.4354(8) 0.069(6) Uani 1 1 d G . . . .
H25 H 0.6156 0.2558 0.4294 0.083 Uiso 1 1 calc R U . . .
C26 C 0.7294(11) 0.2280(7) 0.5170(6) 0.104(9) Uani 1 1 d G . . . .
H26 H 0.7232 0.2474 0.5655 0.125 Uiso 1 1 calc R U . . .
C27 C 0.8031(9) 0.1938(7) 0.5260(7) 0.109(8) Uani 1 1 d G U . . .
H27 H 0.8462 0.1904 0.5805 0.131 Uiso 1 1 calc R U . . .
C28 C 0.8123(7) 0.1648(6) 0.4534(9) 0.094(7) Uani 1 1 d DG U . . .
C29 C 0.7479(7) 0.1698(5) 0.3719(7) 0.056(5) Uani 1 1 d G . . . .
N6 N 0.6891(6) 0.1485(4) 0.2196(7) 0.052(4) Uani 1 1 d G . . . .
C30 C 0.6928(8) 0.1195(5) 0.1450(6) 0.064(5) Uani 1 1 d G . . . .
H30 H 0.6477 0.1239 0.0920 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7640(10) 0.0840(5) 0.1496(9) 0.086(8) Uani 1 1 d G . . . .
H31 H 0.7665 0.0646 0.0997 0.104 Uiso 1 1 calc R U . . .
C32 C 0.8314(8) 0.0775(5) 0.2289(11) 0.081(7) Uani 1 1 d G . . . .
H32 H 0.8790 0.0537 0.2320 0.097 Uiso 1 1 calc R U . . .
C33 C 0.8277(7) 0.1065(6) 0.3035(8) 0.082(6) Uani 1 1 d G U . . .
C34 C 0.7565(8) 0.1420(5) 0.2989(6) 0.045(4) Uani 1 1 d G . . . .
C35 C 0.8863(15) 0.1297(11) 0.4557(16) 0.120(11) Uani 1 1 d D . . . .
H35 H 0.9307 0.1251 0.5091 0.144 Uiso 1 1 calc R U . . .
C36 C 0.8951(16) 0.1020(10) 0.3819(17) 0.097(7) Uani 1 1 d D U . . .
H36 H 0.9457 0.0808 0.3854 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.126(9) . ?
Co1 N4 2.133(8) . ?
Co1 N2 2.139(8) . ?
Co1 N5 2.149(8) . ?
Co1 N6 2.149(8) . ?
Co1 N3 2.158(8) . ?
In1 Se3 2.511(3) . ?
In1 Se2 2.523(3) . ?
In1 Se5 2.563(3) . ?
In1 Se4 2.591(2) . ?
In2 Se3 2.510(3) 4_666 ?
In2 Se8 2.525(3) . ?
In2 Se7 2.579(3) . ?
In2 Se6 2.588(3) . ?
Sn1 Se8 2.509(3) 4_565 ?
Sn1 Se1 2.52(4) . ?
Sn1 Se2 2.524(3) . ?
Sn1 Se1A 2.547(9) . ?
Sn1 Se1' 2.55(4) 3 ?
Sn1 Se1 2.56(4) 3 ?
Sn1 Se1A 2.580(8) 3 ?
Sn1 Se1' 2.61(4) . ?
Sn2 Se5 2.540(2) . ?
Sn2 Se7 2.541(3) . ?
Sn2 Se4 2.542(3) . ?
Sn2 Se6 2.554(3) . ?
Se1 Se1' 0.60(6) . ?
Se1 In3 2.56(4) 3 ?
Se1 Sn1 2.56(4) 3 ?
Se1' In3 2.55(4) 3 ?
Se1' Sn1 2.55(4) 3 ?
Se1A In3 2.580(8) 3 ?
Se1A Sn1 2.580(8) 3 ?
Se3 Sn4 2.510(3) 4_565 ?
Se3 In2 2.510(3) 4_565 ?
Se8 In3 2.509(3) 4_666 ?
Se8 Sn1 2.509(3) 4_666 ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C12 1.43(3) . ?
C5 C10 1.385(14) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C11 1.438(16) . ?
C11 C12 1.389(18) . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C23 1.423(16) . ?
C17 C22 1.378(10) . ?
N4 C18 1.3900 . ?
N4 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.419(15) . ?
C23 C24 1.391(16) . ?
N5 C25 1.3900 . ?
N5 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C35 1.426(17) . ?
C29 C34 1.379(13) . ?
N6 C30 1.3900 . ?
N6 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C36 1.38(3) . ?
C33 C34 1.3900 . ?
C35 C36 1.389(17) . ?

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
N1 Co1 N4 168.8(4) . . ?
N1 Co1 N2 78.3(4) . . ?
N4 Co1 N2 93.6(4) . . ?
N1 Co1 N5 97.1(4) . . ?
N4 Co1 N5 91.9(4) . . ?
N2 Co1 N5 172.1(4) . . ?
N1 Co1 N6 93.5(4) . . ?
N4 Co1 N6 95.0(4) . . ?
N2 Co1 N6 95.8(4) . . ?
N5 Co1 N6 78.0(4) . . ?
N1 Co1 N3 95.0(4) . . ?
N4 Co1 N3 77.4(4) . . ?
N2 Co1 N3 91.9(4) . . ?
N5 Co1 N3 94.9(4) . . ?
N6 Co1 N3 169.5(4) . . ?
Se3 In1 Se2 115.89(10) . . ?
Se3 In1 Se5 109.59(10) . . ?
Se2 In1 Se5 120.90(9) . . ?
Se3 In1 Se4 107.96(9) . . ?
Se2 In1 Se4 102.75(9) . . ?
Se5 In1 Se4 96.79(8) . . ?
Se3 In2 Se8 111.80(10) 4_666 . ?
Se3 In2 Se7 108.56(9) 4_666 . ?
Se8 In2 Se7 119.82(10) . . ?
Se3 In2 Se6 112.13(10) 4_666 . ?
Se8 In2 Se6 107.22(9) . . ?
Se7 In2 Se6 96.31(8) . . ?
Se8 Sn1 Se1 124.7(11) 4_565 . ?
Se8 Sn1 Se2 108.38(9) 4_565 . ?
Se1 Sn1 Se2 106.6(12) . . ?
Se8 Sn1 Se1A 116.4(7) 4_565 . ?
Se1 Sn1 Se1A 9.1(19) . . ?
Se2 Sn1 Se1A 114.5(7) . . ?
Se8 Sn1 Se1' 114.0(8) 4_565 3 ?
Se1 Sn1 Se1' 97.5(12) . 3 ?
Se2 Sn1 Se1' 103.5(7) . 3 ?
Se1A Sn1 Se1' 99.2(9) . 3 ?
Se8 Sn1 Se1 104.1(11) 4_565 3 ?
Se1 Sn1 Se1 96.9(11) . 3 ?
Se2 Sn1 Se1 116.3(11) . 3 ?
Se1A Sn1 Se1 96.6(9) . 3 ?
Se1' Sn1 Se1 13.5(13) 3 3 ?
Se8 Sn1 Se1A 111.0(6) 4_565 3 ?
Se1 Sn1 Se1A 96.9(9) . 3 ?
Se2 Sn1 Se1A 108.0(7) . 3 ?
Se1A Sn1 Se1A 97.9(2) . 3 ?
Se1' Sn1 Se1A 4.6(12) 3 3 ?
Se1 Sn1 Se1A 9.0(18) 3 3 ?
Se8 Sn1 Se1' 113.0(8) 4_565 . ?
Se1 Sn1 Se1' 13.3(14) . . ?
Se2 Sn1 Se1' 118.9(7) . . ?
Se1A Sn1 Se1' 4.4(12) . . ?
Se1' Sn1 Se1' 98.5(10) 3 . ?
Se1 Sn1 Se1' 94.8(12) 3 . ?
Se1A Sn1 Se1' 96.8(8) 3 . ?
Se5 Sn2 Se7 114.29(9) . . ?
Se5 Sn2 Se4 98.67(8) . . ?
Se7 Sn2 Se4 114.62(9) . . ?
Se5 Sn2 Se6 114.91(9) . . ?
Se7 Sn2 Se6 98.14(8) . . ?
Se4 Sn2 Se6 117.24(9) . . ?
Se1' Se1 Sn1 92(7) . . ?
Se1' Se1 In3 82(6) . 3 ?
Sn1 Se1 In3 83.1 . 3 ?
Se1' Se1 Sn1 82(6) . 3 ?
Sn1 Se1 Sn1 83.1(11) . 3 ?
In3 Se1 Sn1 0.0 3 3 ?
Se1 Se1' In3 85(6) . 3 ?
Se1 Se1' Sn1 85(6) . 3 ?
In3 Se1' Sn1 0.0 3 3 ?
Se1 Se1' Sn1 75(6) . . ?
In3 Se1' Sn1 81.5 3 . ?
Sn1 Se1' Sn1 81.5(10) 3 . ?
Sn1 Se1A In3 82.1 . 3 ?
Sn1 Se1A Sn1 82.1(2) . 3 ?
In3 Se1A Sn1 0.0 3 3 ?
In1 Se2 Sn1 100.48(10) . . ?
Sn4 Se3 In2 0.0 4_565 4_565 ?
Sn4 Se3 In1 99.01(10) 4_565 . ?
In2 Se3 In1 99.01(10) 4_565 . ?
Sn2 Se4 In1 81.84(8) . . ?
Sn2 Se5 In1 82.42(8) . . ?
Sn2 Se6 In2 82.56(8) . . ?
Sn2 Se7 In2 83.00(8) . . ?
In3 Se8 Sn1 0.0 4_666 4_666 ?
In3 Se8 In2 102.22(9) 4_666 . ?
Sn1 Se8 In2 102.22(9) 4_666 . ?
C1 N1 C5 120.0 . . ?
C1 N1 Co1 127.6(7) . . ?
C5 N1 Co1 112.3(7) . . ?
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C12 118.9(15) . . ?
C3 C4 C12 121.0(15) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C10 120.7(10) . . ?
N1 C5 C10 119.3(10) . . ?
C6 N2 C10 120.0 . . ?
C6 N2 Co1 126.8(6) . . ?
C10 N2 Co1 113.2(6) . . ?
N2 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C11 124.5(14) . . ?
C10 C9 C11 115.5(14) . . ?
C9 C10 N2 120.0 . . ?
C9 C10 C5 123.2(10) . . ?
N2 C10 C5 116.8(10) . . ?
C12 C11 C9 123(2) . . ?
C11 C12 C4 119(2) . . ?
C13 N3 C17 120.0 . . ?
C13 N3 Co1 126.8(5) . . ?
C17 N3 Co1 113.2(5) . . ?
N3 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C23 123.7(11) . . ?
C17 C16 C23 116.2(11) . . ?
C22 C17 C16 122.7(8) . . ?
C22 C17 N3 117.3(8) . . ?
C16 C17 N3 120.0 . . ?
C18 N4 C22 120.0 . . ?
C18 N4 Co1 126.6(5) . . ?
C22 N4 Co1 113.4(5) . . ?
N4 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 117.9(11) . . ?
C20 C21 C24 122.1(11) . . ?
C17 C22 C21 121.3(8) . . ?
C17 C22 N4 118.6(8) . . ?
C21 C22 N4 120.0 . . ?
C24 C23 C16 121.7(18) . . ?
C23 C24 C21 120.1(18) . . ?
C25 N5 C29 120.0 . . ?
C25 N5 Co1 127.8(6) . . ?
C29 N5 Co1 111.8(6) . . ?
N5 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C35 115.8(14) . . ?
C27 C28 C35 124.1(14) . . ?
C34 C29 C28 120.9(9) . . ?
C34 C29 N5 119.1(9) . . ?
C28 C29 N5 120.0 . . ?
C30 N6 C34 120.0 . . ?
C30 N6 Co1 127.4(6) . . ?
C34 N6 Co1 112.4(6) . . ?
C31 C30 N6 120.0 . . ?
C32 C31 C30 120.0 . . ?
C33 C32 C31 120.0 . . ?
C36 C33 C32 121.0(14) . . ?
C36 C33 C34 119.0(14) . . ?
C32 C33 C34 120.0 . . ?
C29 C34 C33 122.2(9) . . ?
C29 C34 N6 117.8(9) . . ?
C33 C34 N6 120.0 . . ?
C36 C35 C28 123(2) . . ?
C35 C36 C33 119(2) . . ?

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
Sn1 Se1 Se1' In3 82.7(11) . . . 3 ?
Sn1 Se1 Se1' In3 0.000(1) 3 . . 3 ?
Sn1 Se1 Se1' Sn1 82.7(11) . . . 3 ?
In3 Se1 Se1' Sn1 0.000(1) 3 . . 3 ?
In3 Se1 Se1' Sn1 -82.7(11) 3 . . . ?
Sn1 Se1 Se1' Sn1 -82.7(11) 3 . . . ?
C5 N1 C1 C2 0.0 . . . . ?
Co1 N1 C1 C2 175.5(8) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C12 177.1(18) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C12 C4 C5 N1 -177.2(17) . . . . ?
C3 C4 C5 C10 -179.6(12) . . . . ?
C12 C4 C5 C10 3.2(18) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Co1 N1 C5 C4 -176.2(7) . . . . ?
C1 N1 C5 C10 179.6(12) . . . . ?
Co1 N1 C5 C10 3.4(11) . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
Co1 N2 C6 C7 -176.9(8) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C11 178.5(18) . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C11 C9 C10 N2 -178.6(16) . . . . ?
C8 C9 C10 C5 179.3(13) . . . . ?
C11 C9 C10 C5 0.7(16) . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
Co1 N2 C10 C9 177.3(7) . . . . ?
C6 N2 C10 C5 -179.4(12) . . . . ?
Co1 N2 C10 C5 -2.1(11) . . . . ?
C4 C5 C10 C9 -0.7(12) . . . . ?
N1 C5 C10 C9 179.8(7) . . . . ?
C4 C5 C10 N2 178.7(7) . . . . ?
N1 C5 C10 N2 -0.9(13) . . . . ?
C8 C9 C11 C12 178(2) . . . . ?
C10 C9 C11 C12 -4(3) . . . . ?
C9 C11 C12 C4 6(4) . . . . ?
C5 C4 C12 C11 -6(3) . . . . ?
C3 C4 C12 C11 177(2) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
Co1 N3 C13 C14 -178.8(7) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C23 177.5(18) . . . . ?
C15 C16 C17 C22 -179.0(10) . . . . ?
C23 C16 C17 C22 3.3(16) . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C23 C16 C17 N3 -177.7(17) . . . . ?
C13 N3 C17 C22 179.0(10) . . . . ?
Co1 N3 C17 C22 -2.0(9) . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
Co1 N3 C17 C16 178.9(6) . . . . ?
C22 N4 C18 C19 0.0 . . . . ?
Co1 N4 C18 C19 176.9(7) . . . . ?
N4 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 -178.0(18) . . . . ?
C16 C17 C22 C21 -2.4(11) . . . . ?
N3 C17 C22 C21 178.6(6) . . . . ?
C16 C17 C22 N4 -179.4(6) . . . . ?
N3 C17 C22 N4 1.6(11) . . . . ?
C20 C21 C22 C17 -176.9(10) . . . . ?
C24 C21 C22 C17 1.1(17) . . . . ?
C20 C21 C22 N4 0.0 . . . . ?
C24 C21 C22 N4 178.1(17) . . . . ?
C18 N4 C22 C17 177.0(10) . . . . ?
Co1 N4 C22 C17 -0.3(9) . . . . ?
C18 N4 C22 C21 0.0 . . . . ?
Co1 N4 C22 C21 -177.3(6) . . . . ?
C15 C16 C23 C24 179(2) . . . . ?
C17 C16 C23 C24 -3(3) . . . . ?
C16 C23 C24 C21 2(4) . . . . ?
C22 C21 C24 C23 -1(3) . . . . ?
C20 C21 C24 C23 177(2) . . . . ?
C29 N5 C25 C26 0.0 . . . . ?
Co1 N5 C25 C26 -172.0(9) . . . . ?
N5 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C35 179(2) . . . . ?
C27 C28 C29 C34 179.0(12) . . . . ?
C35 C28 C29 C34 0.2(18) . . . . ?
C27 C28 C29 N5 0.0 . . . . ?
C35 C28 C29 N5 -178.8(18) . . . . ?
C25 N5 C29 C34 -179.1(12) . . . . ?
Co1 N5 C29 C34 -5.8(11) . . . . ?
C25 N5 C29 C28 0.0 . . . . ?
Co1 N5 C29 C28 173.2(8) . . . . ?
C34 N6 C30 C31 0.0 . . . . ?
Co1 N6 C30 C31 173.6(8) . . . . ?
N6 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C36 -178.0(16) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C28 C29 C34 C33 2.1(12) . . . . ?
N5 C29 C34 C33 -178.9(7) . . . . ?
C28 C29 C34 N6 179.3(7) . . . . ?
N5 C29 C34 N6 -1.6(14) . . . . ?
C36 C33 C34 C29 -4.8(16) . . . . ?
C32 C33 C34 C29 177.2(12) . . . . ?
C36 C33 C34 N6 178.0(16) . . . . ?
C32 C33 C34 N6 0.0 . . . . ?
C30 N6 C34 C29 -177.3(12) . . . . ?
Co1 N6 C34 C29 8.2(11) . . . . ?
C30 N6 C34 C33 0.0 . . . . ?
Co1 N6 C34 C33 -174.5(7) . . . . ?
C29 C28 C35 C36 0(4) . . . . ?
C27 C28 C35 C36 -179(2) . . . . ?
C28 C35 C36 C33 -3(4) . . . . ?
C32 C33 C36 C35 -177(2) . . . . ?
C34 C33 C36 C35 5(3) . . . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.243


# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.003 0.000 -0.007 886 416 ' '
2 -0.032 0.500 -0.011 886 419 ' '
_platon_squeeze_details          ?

