# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
# 
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data_compound-1-CD12-47A
_database_code_depnum_ccdc_archive 'CCDC 1474570'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT250_ALERT_2_B           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 6.1 Note
RESPONSE: This is due to the commonly severe disorder of the polyamines and [Bmmim]+ cation
 in such type of compounds.
;

_vrf_PLAT342_ALERT_3_B           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04167 Ang
RESPONSE: This is due to the commonly severe disorder of the polyamines and [Bmmim]+ cation 
in such type of compounds which made us have to employ some restraints (DFIX, SIMU, DELU, FLAT and SADI)
during the structural refinements.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Se14 Sn6, C8 H26 N6 Ni, 2(C9 H17 N2)'
_chemical_formula_sum            'C26 H60 N10 Ni Se14 Sn6'
_chemical_formula_weight         2389.13

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'
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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   24.3753(7)
_cell_length_b                   13.3778(3)
_cell_length_c                   17.7885(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.949(3)
_cell_angle_gamma                90
_cell_volume                     5786.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15867
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      28.5870

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.742
_exptl_crystal_F_000             4360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    11.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33969
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.341
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12714
_reflns_number_gt                10647
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+60.0000P] 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         12714
_refine_ls_number_parameters     683
_refine_ls_number_restraints     1694
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
Sn1 Sn 0.05810(2) 0.81889(3) 0.27918(2) 0.01622(8) Uani 1 1 d . . . . .
Sn2 Sn 0.01094(2) 0.55423(3) 0.24827(2) 0.01523(8) Uani 1 1 d . . . . .
Sn3 Sn 0.15391(2) 0.61013(3) 0.32883(2) 0.02077(9) Uani 1 1 d . . . . .
Sn4 Sn 0.28415(2) 0.48880(4) 0.38142(3) 0.02857(10) Uani 1 1 d . . . . .
Sn5 Sn 0.43456(2) 0.44979(6) 0.46099(4) 0.0623(2) Uani 1 1 d . . . . .
Sn6 Sn 0.34264(2) 0.24289(5) 0.43471(4) 0.05340(16) Uani 1 1 d . . . . .
Se1 Se 0.09676(2) 0.66798(4) 0.19792(3) 0.01848(12) Uani 1 1 d . . . . .
Se2 Se -0.03333(2) 0.72242(4) 0.27393(3) 0.01723(12) Uani 1 1 d . . . . .
Se3 Se 0.12913(3) 0.77670(5) 0.38773(4) 0.02723(14) Uani 1 1 d . . . . .
Se4 Se 0.07112(2) 0.95823(4) 0.18697(3) 0.01923(12) Uani 1 1 d . . . . .
Se5 Se 0.00967(3) 0.95444(4) 0.37042(3) 0.02213(13) Uani 1 1 d . . . . .
Se6 Se 0.08166(3) 0.47666(4) 0.34254(4) 0.02487(14) Uani 1 1 d . . . . .
Se7 Se 0.24084(3) 0.58132(6) 0.26166(4) 0.03811(18) Uani 1 1 d . . . . .
Se8 Se 0.20731(3) 0.54039(5) 0.45899(4) 0.02764(14) Uani 1 1 d . . . . .
Se9 Se 0.33611(3) 0.39100(7) 0.52202(5) 0.04353(19) Uani 1 1 d . . . . .
Se11 Se 0.28006(3) 0.31374(6) 0.32531(5) 0.04394(19) Uani 1 1 d . . . . .
Se10 Se 0.37707(3) 0.57434(8) 0.37935(5) 0.0530(2) Uani 1 1 d . . . . .
Se12 Se 0.44129(4) 0.27568(11) 0.40221(8) 0.0874(4) Uani 1 1 d . . . . .
Se13 Se 0.52826(3) 0.50888(12) 0.40748(6) 0.0863(4) Uani 1 1 d . . . . .
Se14 Se 0.3339(2) 0.0768(3) 0.4798(3) 0.0702(5) Uani 0.369(4) 1 d . . P A 1
Se1B Se 0.30779(13) 0.07978(17) 0.47328(16) 0.0702(5) Uani 0.631(4) 1 d . . P A
2
Ni1 Ni 0.12319(3) 0.22023(6) 0.49674(4) 0.01989(16) Uani 1 1 d . . . . .
N1 N 0.0849(2) 0.3595(4) 0.5180(3) 0.0279(12) Uani 1 1 d . . . . .
H1A H 0.0962 0.3812 0.5650 0.033 Uiso 1 1 calc R U . . .
H1B H 0.0952 0.4058 0.4842 0.033 Uiso 1 1 calc R U . . .
N2 N 0.0397(2) 0.1804(4) 0.4722(3) 0.0242(11) Uani 1 1 d . . . . .
H2A H 0.0367 0.1387 0.4317 0.029 Uiso 1 1 calc R U . . .
H2B H 0.0267 0.1478 0.5122 0.029 Uiso 1 1 calc R U . . .
N3 N 0.1380(2) 0.2381(4) 0.3806(3) 0.0211(10) Uani 1 1 d D . . . .
H3C H 0.1057 0.2473 0.3526 0.025 Uiso 0.447(7) 1 calc R U P B 1
H3D H 0.1599 0.2922 0.3743 0.025 Uiso 0.447(7) 1 calc R U P B 1
H3G H 0.1076 0.2648 0.3555 0.025 Uiso 0.553(7) 1 calc R U P B 2
H3H H 0.1664 0.2814 0.3763 0.025 Uiso 0.553(7) 1 calc R U P B 2
N5 N 0.1284(2) 0.1667(4) 0.6104(3) 0.0313(13) Uani 1 1 d D . . . .
H5C H 0.0924 0.1780 0.6328 0.038 Uiso 0.447(7) 1 calc R U P B 1
H5D H 0.0913 0.1710 0.6310 0.038 Uiso 0.553(7) 1 calc R U P B 2
N6 N 0.2019(2) 0.2788(6) 0.5325(3) 0.0452(17) Uani 1 1 d D . . . .
H6C H 0.2279 0.2474 0.5066 0.054 Uiso 0.447(7) 1 calc R U P B 1
H6D H 0.2028 0.3449 0.5206 0.054 Uiso 0.447(7) 1 calc R U P B 1
H6G H 0.2267 0.2624 0.4985 0.054 Uiso 0.553(7) 1 calc R U P B 2
H6H H 0.2002 0.3467 0.5352 0.054 Uiso 0.553(7) 1 calc R U P B 2
C1 C 0.0247(3) 0.3499(5) 0.5120(4) 0.0314(15) Uani 1 1 d . . . . .
H1C H 0.0079 0.4145 0.4962 0.038 Uiso 1 1 calc R U . . .
H1D H 0.0117 0.3322 0.5618 0.038 Uiso 1 1 calc R U . . .
C2 C 0.0076(3) 0.2709(5) 0.4560(4) 0.0323(15) Uani 1 1 d . . . . .
H2C H -0.0321 0.2563 0.4585 0.039 Uiso 1 1 calc R U . . .
H2D H 0.0136 0.2947 0.4045 0.039 Uiso 1 1 calc R U . . .
N4 N 0.1612(6) 0.0889(9) 0.4827(6) 0.020(3) Uani 0.447(7) 1 d D . P B 1
H4 H 0.1995 0.1141 0.4788 0.025 Uiso 0.447(7) 1 calc R U P B 1
C3 C 0.1654(7) 0.1461(10) 0.3566(10) 0.028(2) Uani 0.447(7) 1 d D U P B 1
H3A H 0.2058 0.1551 0.3620 0.034 Uiso 0.447(7) 1 calc R U P B 1
H3B H 0.1547 0.1324 0.3029 0.034 Uiso 0.447(7) 1 calc R U P B 1
C4 C 0.1491(7) 0.0585(10) 0.4045(7) 0.026(2) Uani 0.447(7) 1 d D U P B 1
H4A H 0.1094 0.0435 0.3950 0.032 Uiso 0.447(7) 1 calc R U P B 1
H4B H 0.1704 -0.0019 0.3929 0.032 Uiso 0.447(7) 1 calc R U P B 1
C5 C 0.1715(7) 0.0187(11) 0.5391(7) 0.0298(18) Uani 0.447(7) 1 d D U P B 1
H5A H 0.2111 0.0165 0.5556 0.036 Uiso 0.447(7) 1 calc R U P B 1
H5B H 0.1595 -0.0487 0.5220 0.036 Uiso 0.447(7) 1 calc R U P B 1
C6 C 0.1377(7) 0.0560(10) 0.6019(9) 0.0306(19) Uani 0.447(7) 1 d D U P B 1
H6A H 0.1011 0.0237 0.5953 0.037 Uiso 0.447(7) 1 calc R U P B 1
H6B H 0.1554 0.0313 0.6501 0.037 Uiso 0.447(7) 1 calc R U P B 1
C7 C 0.1715(6) 0.2169(13) 0.6558(10) 0.032(2) Uani 0.447(7) 1 d D U P B 1
H7A H 0.1895 0.1674 0.6908 0.038 Uiso 0.447(7) 1 calc R U P B 1
H7B H 0.1544 0.2682 0.6868 0.038 Uiso 0.447(7) 1 calc R U P B 1
C8 C 0.2160(8) 0.2675(14) 0.6126(7) 0.033(2) Uani 0.447(7) 1 d D U P B 1
H8A H 0.2236 0.3344 0.6347 0.039 Uiso 0.447(7) 1 calc R U P B 1
H8B H 0.2503 0.2278 0.6197 0.039 Uiso 0.447(7) 1 calc R U P B 1
N4B N 0.1450(5) 0.0681(10) 0.4686(6) 0.0286(19) Uani 0.553(7) 1 d D U P B 2
H4B1 H 0.1088 0.0473 0.4436 0.034 Uiso 0.553(7) 1 calc R U P B 2
C3B C 0.1512(6) 0.1424(8) 0.3459(7) 0.026(2) Uani 0.553(7) 1 d D U P B 2
H3E H 0.1770 0.1543 0.3063 0.031 Uiso 0.553(7) 1 calc R U P B 2
H3F H 0.1171 0.1133 0.3215 0.031 Uiso 0.553(7) 1 calc R U P B 2
C4B C 0.1764(6) 0.0690(10) 0.4021(6) 0.032(2) Uani 0.553(7) 1 d D U P B 2
H4E H 0.1764 0.0014 0.3795 0.038 Uiso 0.553(7) 1 calc R U P B 2
H4F H 0.2149 0.0881 0.4163 0.038 Uiso 0.553(7) 1 calc R U P B 2
C5B C 0.1399(6) 0.0203(9) 0.5398(6) 0.0325(17) Uani 0.553(7) 1 d D U P B 2
H5E H 0.1648 -0.0381 0.5398 0.039 Uiso 0.553(7) 1 calc R U P B 2
H5F H 0.1021 -0.0074 0.5371 0.039 Uiso 0.553(7) 1 calc R U P B 2
C6B C 0.1485(6) 0.0644(8) 0.6170(7) 0.0312(19) Uani 0.553(7) 1 d D U P B 2
H6E H 0.1277 0.0264 0.6535 0.037 Uiso 0.553(7) 1 calc R U P B 2
H6F H 0.1880 0.0635 0.6343 0.037 Uiso 0.553(7) 1 calc R U P B 2
C7B C 0.1662(5) 0.2400(10) 0.6504(8) 0.031(2) Uani 0.553(7) 1 d D U P B 2
H7E H 0.1736 0.2206 0.7039 0.037 Uiso 0.553(7) 1 calc R U P B 2
H7F H 0.1500 0.3079 0.6483 0.037 Uiso 0.553(7) 1 calc R U P B 2
C8B C 0.2200(6) 0.2368(11) 0.6081(6) 0.032(2) Uani 0.553(7) 1 d D U P B 2
H8E H 0.2491 0.2785 0.6339 0.038 Uiso 0.553(7) 1 calc R U P B 2
H8F H 0.2337 0.1675 0.6038 0.038 Uiso 0.553(7) 1 calc R U P B 2
N7 N 0.3966(16) 0.427(3) 0.1720(9) 0.359(8) Uani 1 1 d D U . . .
N8 N 0.4682(14) 0.347(3) 0.1795(10) 0.362(8) Uani 1 1 d D U . . .
C9 C 0.3885(18) 0.332(4) 0.1557(12) 0.360(8) Uani 1 1 d D U . . .
H9A H 0.3528 0.3043 0.1451 0.432 Uiso 1 1 calc R U . . .
C10 C 0.4355(19) 0.274(3) 0.1552(14) 0.361(8) Uani 1 1 d D U . . .
H10A H 0.4419 0.2066 0.1421 0.433 Uiso 1 1 calc R U . . .
C11 C 0.4491(17) 0.438(4) 0.1891(15) 0.360(8) Uani 1 1 d D U . . .
C12 C 0.3546(14) 0.515(3) 0.1670(14) 0.354(9) Uani 1 1 d D U . . .
H12A H 0.3176 0.4895 0.1534 0.531 Uiso 1 1 calc R U . . .
H12B H 0.3549 0.5491 0.2160 0.531 Uiso 1 1 calc R U . . .
H12C H 0.3649 0.5630 0.1286 0.531 Uiso 1 1 calc R U . . .
C13 C 0.4736(14) 0.539(3) 0.2077(14) 0.359(8) Uani 1 1 d . U . . .
H13A H 0.5129 0.5380 0.1994 0.538 Uiso 1 1 calc R U . . .
H13B H 0.4687 0.5550 0.2605 0.538 Uiso 1 1 calc R U . . .
H13C H 0.4552 0.5897 0.1751 0.538 Uiso 1 1 calc R U . . .
C14 C 0.5316(13) 0.336(3) 0.1978(12) 0.361(8) Uani 1 1 d D U . . .
H14A H 0.5443 0.3869 0.2351 0.434 Uiso 1 1 calc R U . . .
H14B H 0.5391 0.2691 0.2206 0.434 Uiso 1 1 calc R U . . .
C15 C 0.5635(10) 0.346(3) 0.1286(12) 0.363(8) Uani 1 1 d D U . . .
H15A H 0.5927 0.3971 0.1371 0.435 Uiso 1 1 calc DR U . . .
H15B H 0.5810 0.2816 0.1168 0.435 Uiso 1 1 calc R U . . .
C16 C 0.5252(11) 0.376(3) 0.0674(13) 0.364(8) Uani 1 1 d D U . . .
H16A H 0.5093 0.4425 0.0766 0.436 Uiso 1 1 calc R U . . .
H16B H 0.4951 0.3266 0.0590 0.436 Uiso 1 1 calc R U . . .
C17 C 0.5631(12) 0.378(3) -0.0015(13) 0.371(10) Uani 1 1 d D U . . .
H17A H 0.5411 0.3982 -0.0473 0.556 Uiso 1 1 calc R U . . .
H17B H 0.5929 0.4268 0.0088 0.556 Uiso 1 1 calc R U . . .
H17C H 0.5788 0.3120 -0.0086 0.556 Uiso 1 1 calc R U . . .
N9 N 0.2567(15) 0.745(2) 0.584(2) 0.141(5) Uani 0.447(7) 1 d D U P B 1
N10 N 0.2628(12) 0.673(2) 0.6938(18) 0.144(4) Uani 0.447(7) 1 d D U P B 1
C18 C 0.2041(12) 0.725(3) 0.601(2) 0.143(5) Uani 0.447(7) 1 d D U P B 1
H18A H 0.1712 0.7450 0.5741 0.171 Uiso 0.447(7) 1 calc R U P B 1
C19 C 0.2085(11) 0.668(3) 0.668(2) 0.142(4) Uani 0.447(7) 1 d D U P B 1
H19A H 0.1798 0.6335 0.6899 0.171 Uiso 0.447(7) 1 calc R U P B 1
C20 C 0.2935(10) 0.708(3) 0.638(2) 0.142(4) Uani 0.447(7) 1 d D U P B 1
C21 C 0.2666(17) 0.809(3) 0.515(2) 0.144(7) Uani 0.447(7) 1 d D U P B 1
H21A H 0.2314 0.8232 0.4869 0.215 Uiso 0.447(7) 1 calc R U P B 1
H21B H 0.2841 0.8722 0.5312 0.215 Uiso 0.447(7) 1 calc R U P B 1
H21C H 0.2907 0.7731 0.4822 0.215 Uiso 0.447(7) 1 calc R U P B 1
C22 C 0.3490(13) 0.718(3) 0.629(3) 0.152(6) Uani 0.447(7) 1 d D U P B 1
H22A H 0.3671 0.7492 0.6742 0.228 Uiso 0.447(7) 1 calc R U P B 1
H22B H 0.3542 0.7602 0.5851 0.228 Uiso 0.447(7) 1 calc R U P B 1
H22C H 0.3652 0.6521 0.6216 0.228 Uiso 0.447(7) 1 calc R U P B 1
C23 C 0.2771(14) 0.641(3) 0.774(2) 0.146(4) Uani 0.447(7) 1 d D U P B 1
H23A H 0.2878 0.6992 0.8054 0.176 Uiso 0.447(7) 1 calc R U P B 1
H23B H 0.2455 0.6070 0.7947 0.176 Uiso 0.447(7) 1 calc R U P B 1
C24 C 0.3247(13) 0.570(2) 0.7694(16) 0.153(5) Uani 0.447(7) 1 d D U P B 1
H24A H 0.3343 0.5377 0.8187 0.184 Uiso 0.447(7) 1 calc R U P B 1
H24B H 0.3576 0.6042 0.7522 0.184 Uiso 0.447(7) 1 calc R U P B 1
C25 C 0.3013(14) 0.493(3) 0.710(2) 0.152(5) Uani 0.447(7) 1 d D U P B 1
H25A H 0.2985 0.5204 0.6584 0.182 Uiso 0.447(7) 1 calc R U P B 1
H25B H 0.2654 0.4653 0.7228 0.182 Uiso 0.447(7) 1 calc R U P B 1
C26 C 0.3507(16) 0.414(3) 0.724(3) 0.168(8) Uani 0.447(7) 1 d D U P B 1
H26A H 0.3439 0.3563 0.6900 0.252 Uiso 0.447(7) 1 calc R U P B 1
H26B H 0.3855 0.4456 0.7126 0.252 Uiso 0.447(7) 1 calc R U P B 1
H26C H 0.3529 0.3912 0.7760 0.252 Uiso 0.447(7) 1 calc R U P B 1
N9B N 0.2960(10) 0.7306(19) 0.5478(15) 0.137(4) Uani 0.553(7) 1 d D U P B 2
N10B N 0.2783(11) 0.624(2) 0.6332(16) 0.144(4) Uani 0.553(7) 1 d D U P B 2
C18B C 0.3439(12) 0.680(2) 0.5629(19) 0.138(5) Uani 0.553(7) 1 d D U P B 2
H18B H 0.3778 0.6888 0.5404 0.166 Uiso 0.553(7) 1 calc R U P B 2
C19B C 0.3319(11) 0.615(2) 0.6175(19) 0.142(4) Uani 0.553(7) 1 d D U P B 2
H19B H 0.3572 0.5686 0.6414 0.171 Uiso 0.553(7) 1 calc R U P B 2
C20B C 0.2558(13) 0.702(2) 0.5926(19) 0.142(4) Uani 0.553(7) 1 d D U P B 2
C21B C 0.2860(14) 0.799(2) 0.4773(19) 0.150(7) Uani 0.553(7) 1 d D U P B 2
H21D H 0.2491 0.8282 0.4769 0.225 Uiso 0.553(7) 1 calc R U P B 2
H21E H 0.3135 0.8524 0.4791 0.225 Uiso 0.553(7) 1 calc R U P B 2
H21F H 0.2891 0.7591 0.4316 0.225 Uiso 0.553(7) 1 calc R U P B 2
C22B C 0.2002(11) 0.722(3) 0.596(2) 0.133(6) Uani 0.553(7) 1 d D U P B 2
H22D H 0.1859 0.6855 0.6379 0.199 Uiso 0.553(7) 1 calc R U P B 2
H22E H 0.1950 0.7942 0.6033 0.199 Uiso 0.553(7) 1 calc R U P B 2
H22F H 0.1804 0.7017 0.5485 0.199 Uiso 0.553(7) 1 calc R U P B 2
C23B C 0.2428(13) 0.569(2) 0.6825(16) 0.148(4) Uani 0.553(7) 1 d D U P B 2
H23C H 0.2362 0.5024 0.6596 0.178 Uiso 0.553(7) 1 calc R U P B 2
H23D H 0.2069 0.6040 0.6800 0.178 Uiso 0.553(7) 1 calc R U P B 2
C24B C 0.2597(12) 0.552(2) 0.7654(16) 0.148(5) Uani 0.553(7) 1 d D U P B 2
H24C H 0.2280 0.5537 0.7972 0.178 Uiso 0.553(7) 1 calc R U P B 2
H24D H 0.2881 0.6006 0.7850 0.178 Uiso 0.553(7) 1 calc R U P B 2
C25B C 0.2832(11) 0.4455(19) 0.757(2) 0.155(5) Uani 0.553(7) 1 d D U P B 2
H25C H 0.2708 0.4157 0.7075 0.186 Uiso 0.553(7) 1 calc R U P B 2
H25D H 0.2728 0.4009 0.7978 0.186 Uiso 0.553(7) 1 calc R U P B 2
C26B C 0.3463(10) 0.467(3) 0.762(2) 0.175(7) Uani 0.553(7) 1 d D U P B 2
H26D H 0.3663 0.4039 0.7571 0.263 Uiso 0.553(7) 1 calc R U P B 2
H26E H 0.3551 0.5123 0.7212 0.263 Uiso 0.553(7) 1 calc R U P B 2
H26F H 0.3571 0.4976 0.8107 0.263 Uiso 0.553(7) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.5175(7) . ?
Sn1 Se3 2.5658(7) . ?
Sn1 Se2 2.5714(7) . ?
Sn1 Se1 2.6909(7) . ?
Sn1 Se5 2.7532(7) . ?
Sn2 Se5 2.5191(7) 2_545 ?
Sn2 Se6 2.5422(7) . ?
Sn2 Se2 2.5502(6) . ?
Sn2 Se4 2.7009(7) 2_545 ?
Sn2 Se1 2.7842(7) . ?
Sn3 Se6 2.5314(7) . ?
Sn3 Se7 2.5328(8) . ?
Sn3 Se3 2.5525(7) . ?
Sn3 Se8 2.7405(7) . ?
Sn3 Se1 2.7416(7) . ?
Sn4 Se8 2.4988(8) . ?
Sn4 Se10 2.5400(9) . ?
Sn4 Se11 2.5450(9) . ?
Sn4 Se7 2.6221(8) . ?
Sn4 Se9 3.0224(9) . ?
Sn5 Se13 2.5119(13) 3_666 ?
Sn5 Se12 2.5630(16) . ?
Sn5 Se10 2.5630(12) . ?
Sn5 Se13 2.6545(11) . ?
Sn5 Se9 2.8132(10) . ?
Sn6 Se14 2.376(5) . ?
Sn6 Se1B 2.456(3) . ?
Sn6 Se9 2.5293(11) . ?
Sn6 Se12 2.5495(13) . ?
Sn6 Se11 2.5698(11) . ?
Se4 Sn2 2.7009(7) 2 ?
Se5 Sn2 2.5192(7) 2 ?
Se13 Sn5 2.5119(13) 3_666 ?
Ni1 N4 2.010(13) . ?
Ni1 N2 2.121(5) . ?
Ni1 N6 2.129(6) . ?
Ni1 N1 2.129(5) . ?
Ni1 N3 2.136(5) . ?
Ni1 N5 2.140(5) . ?
Ni1 N4B 2.171(14) . ?
N1 C1 1.469(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C2 1.460(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C3B 1.466(11) . ?
N3 C3 1.478(12) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3G 0.9100 . ?
N3 H3H 0.9100 . ?
N5 C7 1.447(12) . ?
N5 C6B 1.455(11) . ?
N5 C7B 1.492(11) . ?
N5 C6 1.507(12) . ?
N5 H5C 1.0000 . ?
N5 H5D 1.0000 . ?
N6 C8 1.452(12) . ?
N6 C8B 1.496(11) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
N6 H6G 0.9100 . ?
N6 H6H 0.9100 . ?
C1 C2 1.493(9) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
N4 C5 1.383(12) . ?
N4 C4 1.460(12) . ?
N4 H4 1.0000 . ?
C3 C4 1.519(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.529(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4B C5B 1.432(11) . ?
N4B C4B 1.452(12) . ?
N4B H4B1 1.0000 . ?
C3B C4B 1.502(12) . ?
C3B H3E 0.9900 . ?
C3B H3F 0.9900 . ?
C4B H4E 0.9900 . ?
C4B H4F 0.9900 . ?
C5B C6B 1.497(12) . ?
C5B H5E 0.9900 . ?
C5B H5F 0.9900 . ?
C6B H6E 0.9900 . ?
C6B H6F 0.9900 . ?
C7B C8B 1.556(13) . ?
C7B H7E 0.9900 . ?
C7B H7F 0.9900 . ?
C8B H8E 0.9900 . ?
C8B H8F 0.9900 . ?
N7 C11 1.30(2) . ?
N7 C9 1.32(2) . ?
N7 C12 1.57(3) . ?
N8 C11 1.32(2) . ?
N8 C10 1.32(2) . ?
N8 C14 1.57(3) . ?
C9 C10 1.38(5) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.50(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.507(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.442(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.585(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N9 C20 1.363(18) . ?
N9 C18 1.365(18) . ?
N9 C21 1.54(3) . ?
N10 C20 1.362(18) . ?
N10 C19 1.374(18) . ?
N10 C23 1.50(5) . ?
C18 C19 1.40(2) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C22 1.38(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.504(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.552(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.609(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N9B C18B 1.358(17) . ?
N9B C20B 1.360(18) . ?
N9B C21B 1.56(3) . ?
N10B C19B 1.361(18) . ?
N10B C20B 1.363(17) . ?
N10B C23B 1.47(4) . ?
C18B C19B 1.357(19) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B C22B 1.39(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.521(18) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.552(18) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.560(19) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se4 Sn1 Se3 122.98(3) . . ?
Se4 Sn1 Se2 119.72(2) . . ?
Se3 Sn1 Se2 117.08(2) . . ?
Se4 Sn1 Se1 98.10(2) . . ?
Se3 Sn1 Se1 89.78(2) . . ?
Se2 Sn1 Se1 86.48(2) . . ?
Se4 Sn1 Se5 88.56(2) . . ?
Se3 Sn1 Se5 89.75(2) . . ?
Se2 Sn1 Se5 86.92(2) . . ?
Se1 Sn1 Se5 172.33(2) . . ?
Se5 Sn2 Se6 115.06(2) 2_545 . ?
Se5 Sn2 Se2 123.72(2) 2_545 . ?
Se6 Sn2 Se2 121.21(2) . . ?
Se5 Sn2 Se4 89.69(2) 2_545 2_545 ?
Se6 Sn2 Se4 90.75(2) . 2_545 ?
Se2 Sn2 Se4 90.47(2) . 2_545 ?
Se5 Sn2 Se1 97.52(2) 2_545 . ?
Se6 Sn2 Se1 86.84(2) . . ?
Se2 Sn2 Se1 84.95(2) . . ?
Se4 Sn2 Se1 172.75(2) 2_545 . ?
Se6 Sn3 Se7 123.25(3) . . ?
Se6 Sn3 Se3 112.98(3) . . ?
Se7 Sn3 Se3 123.77(3) . . ?
Se6 Sn3 Se8 88.37(2) . . ?
Se7 Sn3 Se8 89.01(2) . . ?
Se3 Sn3 Se8 93.59(2) . . ?
Se6 Sn3 Se1 87.98(2) . . ?
Se7 Sn3 Se1 92.00(2) . . ?
Se3 Sn3 Se1 88.93(2) . . ?
Se8 Sn3 Se1 176.16(3) . . ?
Se8 Sn4 Se10 125.91(3) . . ?
Se8 Sn4 Se11 117.39(3) . . ?
Se10 Sn4 Se11 114.82(3) . . ?
Se8 Sn4 Se7 92.47(3) . . ?
Se10 Sn4 Se7 94.88(3) . . ?
Se11 Sn4 Se7 96.49(3) . . ?
Se8 Sn4 Se9 87.13(2) . . ?
Se10 Sn4 Se9 83.33(3) . . ?
Se11 Sn4 Se9 85.93(3) . . ?
Se7 Sn4 Se9 177.44(3) . . ?
Se13 Sn5 Se12 123.43(6) 3_666 . ?
Se13 Sn5 Se10 122.20(5) 3_666 . ?
Se12 Sn5 Se10 114.05(4) . . ?
Se13 Sn5 Se13 90.24(4) 3_666 . ?
Se12 Sn5 Se13 92.49(5) . . ?
Se10 Sn5 Se13 93.07(4) . . ?
Se13 Sn5 Se9 87.98(3) 3_666 . ?
Se12 Sn5 Se9 89.06(4) . . ?
Se10 Sn5 Se9 87.29(3) . . ?
Se13 Sn5 Se9 178.09(5) . . ?
Se14 Sn6 Se9 120.94(13) . . ?
Se1B Sn6 Se9 119.13(7) . . ?
Se14 Sn6 Se12 110.19(12) . . ?
Se1B Sn6 Se12 124.47(8) . . ?
Se9 Sn6 Se12 96.01(4) . . ?
Se14 Sn6 Se11 122.56(13) . . ?
Se1B Sn6 Se11 109.91(8) . . ?
Se9 Sn6 Se11 96.71(3) . . ?
Se12 Sn6 Se11 106.54(4) . . ?
Sn1 Se1 Sn3 86.09(2) . . ?
Sn1 Se1 Sn2 86.48(2) . . ?
Sn3 Se1 Sn2 85.50(2) . . ?
Sn2 Se2 Sn1 94.18(2) . . ?
Sn3 Se3 Sn1 92.85(2) . . ?
Sn1 Se4 Sn2 86.78(2) . 2 ?
Sn2 Se5 Sn1 85.63(2) 2 . ?
Sn3 Se6 Sn2 95.35(2) . . ?
Sn3 Se7 Sn4 89.52(3) . . ?
Sn4 Se8 Sn3 87.59(2) . . ?
Sn6 Se9 Sn5 83.72(3) . . ?
Sn6 Se9 Sn4 82.62(3) . . ?
Sn5 Se9 Sn4 83.08(3) . . ?
Sn4 Se11 Sn6 92.13(3) . . ?
Sn4 Se10 Sn5 98.75(4) . . ?
Sn6 Se12 Sn5 88.62(4) . . ?
Sn5 Se13 Sn5 89.76(4) 3_666 . ?
N4 Ni1 N2 101.5(4) . . ?
N4 Ni1 N6 86.9(4) . . ?
N2 Ni1 N6 170.7(2) . . ?
N4 Ni1 N1 176.7(4) . . ?
N2 Ni1 N1 80.2(2) . . ?
N6 Ni1 N1 91.3(3) . . ?
N4 Ni1 N3 82.4(3) . . ?
N2 Ni1 N3 93.0(2) . . ?
N6 Ni1 N3 92.2(2) . . ?
N1 Ni1 N3 100.33(19) . . ?
N4 Ni1 N5 80.0(3) . . ?
N2 Ni1 N5 96.0(2) . . ?
N6 Ni1 N5 81.2(2) . . ?
N1 Ni1 N5 97.1(2) . . ?
N3 Ni1 N5 161.5(2) . . ?
N2 Ni1 N4B 87.9(4) . . ?
N6 Ni1 N4B 100.6(4) . . ?
N1 Ni1 N4B 168.1(4) . . ?
N3 Ni1 N4B 79.7(3) . . ?
N5 Ni1 N4B 84.5(3) . . ?
C1 N1 Ni1 111.0(4) . . ?
C1 N1 H1A 109.4 . . ?
Ni1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
Ni1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C2 N2 Ni1 109.0(4) . . ?
C2 N2 H2A 109.9 . . ?
Ni1 N2 H2A 109.9 . . ?
C2 N2 H2B 109.9 . . ?
Ni1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C3B N3 Ni1 111.4(6) . . ?
C3 N3 Ni1 107.2(7) . . ?
C3 N3 H3C 110.3 . . ?
Ni1 N3 H3C 110.3 . . ?
C3 N3 H3D 110.3 . . ?
Ni1 N3 H3D 110.3 . . ?
H3C N3 H3D 108.5 . . ?
C3B N3 H3G 109.3 . . ?
Ni1 N3 H3G 109.3 . . ?
C3B N3 H3H 109.3 . . ?
Ni1 N3 H3H 109.3 . . ?
H3G N3 H3H 108.0 . . ?
C6B N5 C7B 112.6(8) . . ?
C7 N5 C6 113.8(11) . . ?
C7 N5 Ni1 111.5(8) . . ?
C6B N5 Ni1 112.9(6) . . ?
C7B N5 Ni1 103.0(6) . . ?
C6 N5 Ni1 103.5(7) . . ?
C7 N5 H5C 109.3 . . ?
C6 N5 H5C 109.3 . . ?
Ni1 N5 H5C 109.3 . . ?
C6B N5 H5D 109.4 . . ?
C7B N5 H5D 109.4 . . ?
Ni1 N5 H5D 109.4 . . ?
C8 N6 Ni1 113.7(8) . . ?
C8B N6 Ni1 109.5(7) . . ?
C8 N6 H6C 108.8 . . ?
Ni1 N6 H6C 108.8 . . ?
C8 N6 H6D 108.8 . . ?
Ni1 N6 H6D 108.8 . . ?
H6C N6 H6D 107.7 . . ?
C8B N6 H6G 109.8 . . ?
Ni1 N6 H6G 109.8 . . ?
C8B N6 H6H 109.8 . . ?
Ni1 N6 H6H 109.8 . . ?
H6G N6 H6H 108.2 . . ?
N1 C1 C2 110.0(5) . . ?
N1 C1 H1C 109.7 . . ?
C2 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
N2 C2 C1 109.5(5) . . ?
N2 C2 H2C 109.8 . . ?
C1 C2 H2C 109.8 . . ?
N2 C2 H2D 109.8 . . ?
C1 C2 H2D 109.8 . . ?
H2C C2 H2D 108.2 . . ?
C5 N4 C4 121.1(12) . . ?
C5 N4 Ni1 124.4(10) . . ?
C4 N4 Ni1 107.3(9) . . ?
C5 N4 H4 98.9 . . ?
C4 N4 H4 98.9 . . ?
Ni1 N4 H4 98.9 . . ?
N3 C3 C4 109.8(12) . . ?
N3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N4 C4 C3 106.0(12) . . ?
N4 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
N4 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N4 C5 C6 103.3(12) . . ?
N4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
N4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
N5 C6 C5 119.3(13) . . ?
N5 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
N5 C6 H6B 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
N5 C7 C8 115.9(14) . . ?
N5 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N5 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N6 C8 C7 114.3(13) . . ?
N6 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N6 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C5B N4B C4B 143.8(13) . . ?
C5B N4B Ni1 100.2(8) . . ?
C4B N4B Ni1 109.3(8) . . ?
C5B N4B H4B1 98.0 . . ?
C4B N4B H4B1 98.0 . . ?
Ni1 N4B H4B1 98.0 . . ?
N3 C3B C4B 112.5(10) . . ?
N3 C3B H3E 109.1 . . ?
C4B C3B H3E 109.1 . . ?
N3 C3B H3F 109.1 . . ?
C4B C3B H3F 109.1 . . ?
H3E C3B H3F 107.8 . . ?
N4B C4B C3B 109.4(11) . . ?
N4B C4B H4E 109.8 . . ?
C3B C4B H4E 109.8 . . ?
N4B C4B H4F 109.8 . . ?
C3B C4B H4F 109.8 . . ?
H4E C4B H4F 108.2 . . ?
N4B C5B C6B 128.3(12) . . ?
N4B C5B H5E 105.2 . . ?
C6B C5B H5E 105.2 . . ?
N4B C5B H5F 105.2 . . ?
C6B C5B H5F 105.2 . . ?
H5E C5B H5F 105.9 . . ?
N5 C6B C5B 105.7(9) . . ?
N5 C6B H6E 110.6 . . ?
C5B C6B H6E 110.6 . . ?
N5 C6B H6F 110.6 . . ?
C5B C6B H6F 110.6 . . ?
H6E C6B H6F 108.7 . . ?
N5 C7B C8B 105.3(11) . . ?
N5 C7B H7E 110.7 . . ?
C8B C7B H7E 110.7 . . ?
N5 C7B H7F 110.7 . . ?
C8B C7B H7F 110.7 . . ?
H7E C7B H7F 108.8 . . ?
N6 C8B C7B 102.7(10) . . ?
N6 C8B H8E 111.2 . . ?
C7B C8B H8E 111.2 . . ?
N6 C8B H8F 111.2 . . ?
C7B C8B H8F 111.2 . . ?
H8E C8B H8F 109.1 . . ?
C11 N7 C9 107(4) . . ?
C11 N7 C12 123(4) . . ?
C9 N7 C12 129(4) . . ?
C11 N8 C10 121(4) . . ?
C11 N8 C14 115(4) . . ?
C10 N8 C14 124(4) . . ?
N7 C9 C10 115(4) . . ?
N7 C9 H9A 122.4 . . ?
C10 C9 H9A 122.4 . . ?
N8 C10 C9 94(3) . . ?
N8 C10 H10A 133.0 . . ?
C9 C10 H10A 133.1 . . ?
N7 C11 N8 102(4) . . ?
N7 C11 C13 122(5) . . ?
N8 C11 C13 136(4) . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N8 112.3(16) . . ?
C15 C14 H14A 109.1 . . ?
N8 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N8 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 107.3(16) . . ?
C16 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 C17 102.0(16) . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
C17 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 N9 C18 111(2) . . ?
C20 N9 C21 130(3) . . ?
C18 N9 C21 119(3) . . ?
C20 N10 C19 109(2) . . ?
C20 N10 C23 133(3) . . ?
C19 N10 C23 118(3) . . ?
N9 C18 C19 106.0(19) . . ?
N9 C18 H18A 127.0 . . ?
C19 C18 H18A 127.0 . . ?
N10 C19 C18 106.2(19) . . ?
N10 C19 H19A 126.9 . . ?
C18 C19 H19A 126.9 . . ?
N9 C20 N10 105.6(19) . . ?
N9 C20 C22 119(4) . . ?
N10 C20 C22 135(4) . . ?
N9 C21 H21A 109.5 . . ?
N9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N10 105(3) . . ?
C24 C23 H23A 110.7 . . ?
N10 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
N10 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C23 C24 C25 101.7(15) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C24 C25 C26 95.8(14) . . ?
C24 C25 H25A 112.6 . . ?
C26 C25 H25A 112.6 . . ?
C24 C25 H25B 112.6 . . ?
C26 C25 H25B 112.6 . . ?
H25A C25 H25B 110.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18B N9B C20B 113(3) . . ?
C18B N9B C21B 122(3) . . ?
C20B N9B C21B 124(3) . . ?
C19B N10B C20B 109(3) . . ?
C19B N10B C23B 134(3) . . ?
C20B N10B C23B 118(2) . . ?
C19B C18B N9B 104(3) . . ?
C19B C18B H18B 128.1 . . ?
N9B C18B H18B 128.1 . . ?
C18B C19B N10B 110(3) . . ?
C18B C19B H19B 124.9 . . ?
N10B C19B H19B 124.9 . . ?
N9B C20B N10B 104(3) . . ?
N9B C20B C22B 136(3) . . ?
N10B C20B C22B 119(3) . . ?
N9B C21B H21D 109.5 . . ?
N9B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N9B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N10B C23B C24B 121(3) . . ?
N10B C23B H23C 107.0 . . ?
C24B C23B H23C 107.0 . . ?
N10B C23B H23D 107.0 . . ?
C24B C23B H23D 107.0 . . ?
H23C C23B H23D 106.7 . . ?
C23B C24B C25B 96.6(14) . . ?
C23B C24B H24C 112.4 . . ?
C25B C24B H24C 112.4 . . ?
C23B C24B H24D 112.4 . . ?
C25B C24B H24D 112.4 . . ?
H24C C24B H24D 110.0 . . ?
C24B C25B C26B 101.2(15) . . ?
C24B C25B H25C 111.5 . . ?
C26B C25B H25C 111.5 . . ?
C24B C25B H25D 111.5 . . ?
C26B C25B H25D 111.5 . . ?
H25C C25B H25D 109.3 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Se4 0.91 3.14 3.903(5) 142.3 4_576
N1 H1B Se6 0.91 2.69 3.489(5) 146.7 .
N2 H2A Se5 0.91 2.76 3.572(5) 149.8 1_545
N2 H2B Se5 0.91 2.70 3.606(5) 177.9 3_566
N3 H3C Se2 0.91 2.78 3.625(5) 154.5 2_545
N3 H3H Se11 0.91 3.00 3.801(5) 147.1 .
N3 H3C Se2 0.91 2.78 3.625(5) 154.5 2_545
N3 H3G Se6 0.91 2.91 3.521(5) 125.9 .
N3 H3H Se11 0.91 3.00 3.801(5) 147.1 .
N5 H5C Se2 1.00 2.63 3.530(5) 149.4 3_566
N5 H5D Se5 1.00 2.98 3.772(5) 137.1 3_566
N5 H5C Se2 1.00 2.63 3.530(5) 149.4 3_566
N5 H5D Se5 1.00 2.98 3.772(5) 137.1 3_566
N6 H6D Se8 0.91 2.84 3.741(7) 170.6 .
C1 H1D Se2 0.99 3.02 3.920(7) 151.3 3_566
C3 H3A Se11 0.99 2.89 3.655(18) 134.5 .
C4 H4A Se5 0.99 2.72 3.683(16) 165.6 1_545
C4 H4B Se3 0.99 3.13 3.810(14) 127.3 1_545
C6 H6A Se1 0.99 3.15 3.623(16) 110.6 4_566
C6 H6A Se5 0.99 2.82 3.661(18) 142.7 3_566
C6 H6A Se1 0.99 3.15 3.623(16) 110.6 4_566
C6 H6B Se7 0.99 3.16 4.098(16) 158.9 4_566
C7 H7A Se11 0.99 3.15 3.893(15) 132.9 4_566
C7 H7B Se2 0.99 3.08 3.761(19) 127.0 3_566
N4B H4B1 Se5 1.00 2.94 3.930(14) 171.0 1_545
C3B H3F Se2 0.99 2.95 3.619(12) 125.7 2_545
C4B H4F Se1B 0.99 2.42 3.365(14) 160.0 .
C6B H6E Se1 0.99 2.84 3.685(14) 144.3 4_566
C10 H10A Se13 0.95 2.90 3.84(4) 173.4 2_645
C12 H12B Se7 0.98 2.98 3.46(3) 111.0 .
C12 H12B Se10 0.98 2.94 3.86(2) 157.1 .
C13 H13B Se13 0.98 2.97 3.73(3) 135.6 .
C19 H19A Se4 0.95 2.92 3.79(3) 153.2 4_576
C21 H21A Se3 0.98 3.02 3.94(4) 156.4 .
C21 H21B Se14 0.98 3.16 4.01(4) 145.9 1_565
C24 H24A Se14 0.99 3.25 4.22(4) 166.2 4_566
C19B H19B Se13 0.95 3.15 3.84(3) 130.5 3_666
C21B H21E Se1B 0.98 3.05 3.80(3) 134.3 1_565
C22B H22F Se8 0.98 2.79 3.46(3) 126.0 .

_refine_diff_density_max         2.701
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.175

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound-2-CD12-47F
_database_code_depnum_ccdc_archive 'CCDC 1474571'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_ALERT_3_B           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02378 Ang
RESPONSE: This is due to the commonly severe disorder of the polyamines and [Bmmim]+ cation
 in such type of compounds which made us have to employ some restraints
 (DFIX, SIMU, DELU, FLAT and SADI) during the structural refinements.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Se18 Sn8, C8 H26 N6 Ni, 1.5(C9 H17 N2), 0.5(C4 H13 N3)'
_chemical_formula_sum            'C23.50 H58.50 N10.50 Ni Se18 Sn8'
_chemical_formula_weight         2917.81

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'
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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   31.0882(15)
_cell_length_b                   10.5393(7)
_cell_length_c                   19.9712(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.966(4)
_cell_angle_gamma                90
_cell_volume                     6444.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7541
_cell_measurement_theta_min      3.6180
_cell_measurement_theta_max      29.1290

_exptl_crystal_description       sheet
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.007
_exptl_crystal_F_000             5252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    13.527
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37023
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.307
_diffrn_reflns_theta_max         29.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15168
_reflns_number_gt                11799
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+86.0000P] 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         15168
_refine_ls_number_parameters     631
_refine_ls_number_restraints     1100
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_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
Sn1 Sn 0.15228(2) 0.23278(6) 0.53836(3) 0.01465(13) Uani 1 1 d . . . . .
Sn2 Sn 0.05734(2) 0.46604(7) 0.52295(3) 0.02109(15) Uani 1 1 d . . . . .
Sn3 Sn 0.17175(2) 0.57708(6) 0.55440(3) 0.01583(14) Uani 1 1 d . . . . .
Sn4 Sn 0.29320(2) 0.66676(6) 0.66208(3) 0.01384(13) Uani 1 1 d . . . . .
Sn5 Sn 0.20908(2) 0.93119(6) 0.54510(3) 0.01532(14) Uani 1 1 d . . . . .
Sn6 Sn 0.33440(2) 0.85332(6) 0.51082(3) 0.01589(14) Uani 1 1 d . . . . .
Sn7 Sn 0.44331(2) 0.95584(8) 0.47233(3) 0.02345(16) Uani 1 1 d . . . . .
Sn8 Sn 0.35032(2) 0.88997(6) 0.33041(3) 0.01408(13) Uani 1 1 d . . . . .
Se1 Se 0.12855(3) 0.43401(9) 0.45274(4) 0.01602(19) Uani 1 1 d . . . . .
Se2 Se 0.07579(4) 0.24356(11) 0.56984(6) 0.0277(2) Uani 1 1 d . . . . .
Se3 Se 0.21182(3) 0.37669(9) 0.60391(4) 0.0164(2) Uani 1 1 d . . . . .
Se4 Se 0.16322(3) 0.02962(9) 0.62245(5) 0.0170(2) Uani 1 1 d . . . . .
Se5 Se 0.17981(3) 0.09506(9) 0.44867(4) 0.0180(2) Uani 1 1 d . . . . .
Se6 Se 0.10118(3) 0.64136(11) 0.59315(5) 0.0263(2) Uani 1 1 d . . . . .
Se7 Se -0.00927(3) 0.48910(11) 0.58948(5) 0.0248(2) Uani 1 1 d . . . . .
Se8 Se 0.19422(4) 0.73556(9) 0.46958(4) 0.0193(2) Uani 1 1 d . . . . .
Se9 Se 0.21420(3) 0.72002(9) 0.65912(5) 0.0165(2) Uani 1 1 d . . . . .
Se10 Se 0.31205(3) 0.46325(9) 0.72690(4) 0.0185(2) Uani 1 1 d . . . . .
Se11 Se 0.34493(3) 0.79975(9) 0.74722(4) 0.01630(19) Uani 1 1 d . . . . .
Se12 Se 0.32231(4) 0.62863(9) 0.55310(5) 0.0197(2) Uani 1 1 d . . . . .
Se13 Se 0.28827(3) 0.97558(9) 0.59107(4) 0.01598(19) Uani 1 1 d . . . . .
Se14 Se 0.39040(3) 0.74136(9) 0.43384(4) 0.0172(2) Uani 1 1 d . . . . .
Se15 Se 0.39746(3) 0.99446(12) 0.56469(5) 0.0274(2) Uani 1 1 d . . . . .
Se16 Se 0.28950(3) 0.93110(9) 0.39971(4) 0.0165(2) Uani 1 1 d . . . . .
Se17 Se 0.41383(3) 1.04576(10) 0.35434(5) 0.0237(2) Uani 1 1 d . . . . .
Se18 Se 0.51231(4) 0.82821(12) 0.49398(6) 0.0332(3) Uani 1 1 d . . . . .
Ni1 Ni 0.27032(5) 0.36769(12) 0.34483(6) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.2600(3) 0.3469(8) 0.4476(4) 0.026(2) Uani 1 1 d . . . . .
H1C H 0.2561 0.4243 0.4658 0.032 Uiso 1 1 calc R U . . .
H1D H 0.2357 0.2992 0.4488 0.032 Uiso 1 1 calc R U . . .
N2 N 0.3327(3) 0.3058(8) 0.3877(4) 0.0249(19) Uani 1 1 d . . . . .
H2C H 0.3345 0.2125 0.3793 0.030 Uiso 1 1 calc R U . . .
N3 N 0.3016(3) 0.3824(9) 0.2576(4) 0.030(2) Uani 1 1 d . . . . .
H3C H 0.2889 0.3273 0.2250 0.036 Uiso 1 1 calc R U . . .
H3D H 0.2981 0.4623 0.2403 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2787(3) 0.5697(7) 0.3647(4) 0.0201(18) Uani 1 1 d . . . . .
H4C H 0.2788 0.5866 0.4094 0.024 Uiso 1 1 calc R U . . .
H4D H 0.3044 0.5971 0.3537 0.024 Uiso 1 1 calc R U . . .
N5 N 0.2096(3) 0.4277(8) 0.2931(4) 0.0226(19) Uani 1 1 d . . . . .
H5C H 0.2118 0.4366 0.2440 0.027 Uiso 1 1 calc R U . . .
N6 N 0.2408(3) 0.1871(8) 0.3194(4) 0.030(2) Uani 1 1 d . . . . .
H6C H 0.2575 0.1418 0.2947 0.036 Uiso 1 1 calc R U . . .
H6D H 0.2393 0.1431 0.3581 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2988(4) 0.2841(10) 0.4870(5) 0.033(3) Uani 1 1 d . . . . .
H1A H 0.2957 0.1909 0.4822 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3012 0.3057 0.5357 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3396(4) 0.3269(10) 0.4614(5) 0.032(3) Uani 1 1 d . . . . .
H2A H 0.3451 0.4180 0.4716 0.038 Uiso 1 1 calc R U . . .
H2B H 0.3652 0.2778 0.4839 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3636(4) 0.3713(10) 0.3510(6) 0.030(3) Uani 1 1 d . . . . .
H3A H 0.3933 0.3356 0.3646 0.037 Uiso 1 1 calc R U . . .
H3B H 0.3647 0.4628 0.3623 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3485(4) 0.3534(11) 0.2757(5) 0.030(3) Uani 1 1 d . . . . .
H4A H 0.3653 0.4102 0.2503 0.036 Uiso 1 1 calc R U . . .
H4B H 0.3539 0.2648 0.2630 0.036 Uiso 1 1 calc DR U . . .
C5 C 0.2416(4) 0.6328(10) 0.3220(5) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.2481 0.6450 0.2756 0.032 Uiso 1 1 calc R U . . .
H5B H 0.2370 0.7174 0.3412 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2006(4) 0.5539(10) 0.3186(5) 0.024(2) Uani 1 1 d . . . . .
H6A H 0.1926 0.5468 0.3643 0.029 Uiso 1 1 calc R U . . .
H6B H 0.1760 0.5942 0.2877 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1771(4) 0.3285(10) 0.2986(5) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.1495 0.3461 0.2671 0.035 Uiso 1 1 calc R U . . .
H7B H 0.1708 0.3248 0.3455 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1969(4) 0.2028(10) 0.2801(5) 0.028(3) Uani 1 1 d . . . . .
H8A H 0.1782 0.1314 0.2897 0.033 Uiso 1 1 calc R U . . .
H8B H 0.1982 0.2019 0.2309 0.033 Uiso 1 1 calc R U . . .
N7 N 0.0990(6) -0.0505(19) 0.3035(9) 0.137(5) Uani 1 1 d D U . . .
N8 N 0.0537(6) 0.078(2) 0.3378(9) 0.139(5) Uani 1 1 d D U . . .
C9 C 0.0908(7) 0.043(2) 0.2551(10) 0.142(6) Uani 1 1 d D U . . .
H9A H 0.1008 0.0458 0.2128 0.171 Uiso 1 1 calc R U . . .
C10 C 0.0651(8) 0.131(2) 0.2802(12) 0.145(5) Uani 1 1 d D U . . .
H10A H 0.0569 0.2125 0.2616 0.174 Uiso 1 1 calc R U . . .
C11 C 0.0765(8) -0.028(2) 0.3550(11) 0.136(5) Uani 1 1 d D U . . .
C12 C 0.1347(6) -0.132(2) 0.2993(11) 0.133(7) Uani 1 1 d D U . . .
H12A H 0.1429 -0.1250 0.2542 0.200 Uiso 1 1 calc R U . . .
H12B H 0.1597 -0.1086 0.3341 0.200 Uiso 1 1 calc R U . . .
H12C H 0.1264 -0.2203 0.3068 0.200 Uiso 1 1 calc DR U . . .
C13 C 0.0726(8) -0.109(2) 0.4156(10) 0.129(7) Uani 1 1 d D U . . .
H13A H 0.0926 -0.1812 0.4175 0.194 Uiso 1 1 calc R U . . .
H13B H 0.0801 -0.0584 0.4572 0.194 Uiso 1 1 calc R U . . .
H13C H 0.0425 -0.1399 0.4117 0.194 Uiso 1 1 calc R U . . .
C14 C 0.0288(7) 0.146(3) 0.3789(12) 0.147(5) Uani 1 1 d D U . . .
H14A H 0.0263 0.2362 0.3658 0.177 Uiso 1 1 calc R U . . .
H14B H 0.0423 0.1394 0.4275 0.177 Uiso 1 1 calc R U . . .
C15 C -0.0171(7) 0.080(3) 0.3658(10) 0.156(6) Uani 1 1 d D U . . .
H15A H -0.0167 0.0109 0.3995 0.187 Uiso 1 1 calc R U . . .
H15B H -0.0390 0.1430 0.3749 0.187 Uiso 1 1 calc R U . . .
C16 C -0.0330(8) 0.023(3) 0.2937(12) 0.158(6) Uani 1 1 d D U . . .
H16A H -0.0128 0.0549 0.2644 0.190 Uiso 1 1 calc R U . . .
H16B H -0.0283 -0.0697 0.2979 0.190 Uiso 1 1 calc R U . . .
C17 C -0.0769(7) 0.041(3) 0.2557(11) 0.143(9) Uani 1 1 d D U . . .
H17A H -0.0796 -0.0033 0.2119 0.215 Uiso 1 1 calc R U . . .
H17B H -0.0982 0.0058 0.2817 0.215 Uiso 1 1 calc R U . . .
H17C H -0.0826 0.1314 0.2479 0.215 Uiso 1 1 calc R U . . .
N9 N 0.5193(18) 0.428(7) 0.359(3) 0.204(10) Uani 0.5 1 d D U P A -1
H9B H 0.5228 0.4152 0.3164 0.245 Uiso 0.5 1 calc R U P A -1
H9C H 0.5392 0.4021 0.3926 0.245 Uiso 0.5 1 calc R U P A -1
N10 N 0.477(2) 0.420(5) 0.261(2) 0.203(9) Uani 0.5 1 d D U P A -1
H10B H 0.4816 0.3571 0.2933 0.244 Uiso 0.5 1 calc R U P A -1
H10C H 0.5037 0.4526 0.2602 0.244 Uiso 0.5 1 calc R U P A -1
N11 N 0.4187(19) 0.188(6) 0.158(3) 0.201(13) Uani 0.5 1 d D U P A -1
H11A H 0.4200 0.2285 0.1195 0.241 Uiso 0.5 1 calc R U P A -1
H11B H 0.4018 0.1210 0.1573 0.241 Uiso 0.5 1 calc R U P A -1
C18 C 0.482(2) 0.491(8) 0.372(2) 0.200(9) Uani 0.5 1 d D U P A -1
H18A H 0.4891 0.5713 0.3974 0.240 Uiso 0.5 1 calc R U P A -1
H18B H 0.4641 0.4367 0.3972 0.240 Uiso 0.5 1 calc R U P A -1
C19 C 0.457(2) 0.517(7) 0.297(3) 0.204(9) Uani 0.5 1 d D U P A -1
H19A H 0.4253 0.5063 0.2925 0.245 Uiso 0.5 1 calc R U P A -1
H19B H 0.4637 0.6034 0.2811 0.245 Uiso 0.5 1 calc R U P A -1
C20 C 0.468(2) 0.348(6) 0.199(2) 0.205(9) Uani 0.5 1 d D U P A -1
H20A H 0.4955 0.3234 0.1833 0.246 Uiso 0.5 1 calc R U P A -1
H20B H 0.4496 0.3968 0.1622 0.246 Uiso 0.5 1 calc R U P A -1
C21 C 0.4438(7) 0.231(5) 0.220(3) 0.206(10) Uani 0.5 1 d D U P A -1
H21A H 0.4646 0.1654 0.2406 0.247 Uiso 0.5 1 calc R U P A -1
H21B H 0.4247 0.2552 0.2528 0.247 Uiso 0.5 1 calc DR U P A -1
N12 N 0.5222(14) 0.708(4) 0.3166(18) 0.204(9) Uani 0.5 1 d D U P B -2
N13 N 0.5445(13) 0.518(4) 0.3627(19) 0.205(9) Uani 0.5 1 d D U P B -2
C22 C 0.5685(15) 0.704(5) 0.327(3) 0.206(9) Uani 0.5 1 d D U P B -2
H22A H 0.5869 0.7705 0.3172 0.247 Uiso 0.5 1 calc R U P B -2
C23 C 0.5826(13) 0.588(5) 0.354(3) 0.202(9) Uani 0.5 1 d D U P B -2
H23A H 0.6120 0.5596 0.3651 0.242 Uiso 0.5 1 calc R U P B -2
C24 C 0.5086(12) 0.591(4) 0.335(3) 0.205(9) Uani 0.5 1 d D U P B -2
C25 C 0.4857(19) 0.788(5) 0.287(3) 0.207(12) Uani 0.5 1 d D U P B -2
H25A H 0.4967 0.8700 0.2749 0.310 Uiso 0.5 1 calc R U P B -2
H25B H 0.4693 0.7468 0.2469 0.310 Uiso 0.5 1 calc R U P B -2
H25C H 0.4665 0.8007 0.3210 0.310 Uiso 0.5 1 calc R U P B -2
C26 C 0.4612(14) 0.554(5) 0.338(3) 0.197(10) Uani 0.5 1 d D U P B -2
H26A H 0.4601 0.4658 0.3531 0.296 Uiso 0.5 1 calc R U P B -2
H26B H 0.4500 0.6096 0.3709 0.296 Uiso 0.5 1 calc R U P B -2
H26C H 0.4433 0.5643 0.2933 0.296 Uiso 0.5 1 calc R U P B -2
C27 C 0.5585(16) 0.395(4) 0.393(2) 0.205(9) Uani 0.5 1 d D U P B -2
H27A H 0.5401 0.3688 0.4265 0.246 Uiso 0.5 1 calc R U P B -2
H27B H 0.5894 0.3978 0.4159 0.246 Uiso 0.5 1 calc R U P B -2
C28 C 0.5528(17) 0.301(4) 0.332(3) 0.203(9) Uani 0.5 1 d D U P B -2
H28A H 0.5688 0.3300 0.2960 0.244 Uiso 0.5 1 calc R U P B -2
H28B H 0.5625 0.2143 0.3464 0.244 Uiso 0.5 1 calc R U P B -2
C29 C 0.5032(16) 0.306(5) 0.308(3) 0.205(9) Uani 0.5 1 d D U P B -2
H29A H 0.4893 0.3681 0.3347 0.246 Uiso 0.5 1 calc R U P B -2
H29B H 0.4896 0.2220 0.3105 0.246 Uiso 0.5 1 calc R U P B -2
C30 C 0.500(2) 0.350(9) 0.233(3) 0.205(10) Uani 0.5 1 d D U P B -2
H30A H 0.4691 0.3575 0.2117 0.307 Uiso 0.5 1 calc R U P B -2
H30B H 0.5141 0.4333 0.2317 0.307 Uiso 0.5 1 calc R U P B -2
H30C H 0.5145 0.2885 0.2078 0.307 Uiso 0.5 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se5 2.5647(11) . ?
Sn1 Se2 2.5652(12) . ?
Sn1 Se3 2.5694(11) . ?
Sn1 Se4 2.7060(11) . ?
Sn1 Se1 2.7441(11) . ?
Sn2 Se7 2.5173(12) 3_566 ?
Sn2 Se2 2.5531(13) . ?
Sn2 Se6 2.5645(13) . ?
Sn2 Se7 2.6580(13) . ?
Sn2 Se1 2.8382(12) . ?
Sn3 Se6 2.5411(12) . ?
Sn3 Se8 2.5606(11) . ?
Sn3 Se3 2.5620(12) . ?
Sn3 Se1 2.6936(11) . ?
Sn3 Se9 2.7258(11) . ?
Sn4 Se9 2.5101(12) . ?
Sn4 Se10 2.5213(11) . ?
Sn4 Se12 2.5297(11) . ?
Sn4 Se11 2.5486(11) . ?
Sn5 Se4 2.5016(11) 1_565 ?
Sn5 Se13 2.5179(12) . ?
Sn5 Se8 2.5491(11) . ?
Sn5 Se5 2.6293(11) 1_565 ?
Sn6 Se16 2.5441(11) . ?
Sn6 Se15 2.5463(13) . ?
Sn6 Se12 2.5636(12) . ?
Sn6 Se13 2.6611(11) . ?
Sn6 Se14 2.7772(11) . ?
Sn7 Se18 2.5056(14) . ?
Sn7 Se15 2.5512(12) . ?
Sn7 Se17 2.5579(12) . ?
Sn7 Se18 2.6861(15) 3_676 ?
Sn7 Se14 2.8229(13) . ?
Sn8 Se17 2.5489(12) . ?
Sn8 Se16 2.5657(11) . ?
Sn8 Se11 2.5866(11) 4_575 ?
Sn8 Se10 2.6890(11) 4_575 ?
Sn8 Se14 2.7169(11) . ?
Se4 Sn5 2.5016(11) 1_545 ?
Se5 Sn5 2.6293(11) 1_545 ?
Se7 Sn2 2.5173(12) 3_566 ?
Se10 Sn8 2.6890(11) 4_576 ?
Se11 Sn8 2.5866(11) 4_576 ?
Se18 Sn7 2.6861(14) 3_676 ?
Ni1 N2 2.084(9) . ?
Ni1 N5 2.087(9) . ?
Ni1 N6 2.136(9) . ?
Ni1 N3 2.142(9) . ?
Ni1 N1 2.143(8) . ?
Ni1 N4 2.174(8) . ?
N1 C1 1.476(15) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N2 C2 1.466(13) . ?
N2 C3 1.478(14) . ?
N2 H2C 1.0000 . ?
N3 C4 1.472(15) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N4 C5 1.469(13) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N5 C6 1.469(13) . ?
N5 C7 1.471(14) . ?
N5 H5C 1.0000 . ?
N6 C8 1.462(15) . ?
N6 H6C 0.9100 . ?
N6 H6D 0.9100 . ?
C1 C2 1.516(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.515(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N7 C11 1.360(17) . ?
N7 C9 1.372(18) . ?
N7 C12 1.422(16) . ?
N8 C11 1.337(17) . ?
N8 C10 1.378(17) . ?
N8 C14 1.414(16) . ?
C9 C10 1.376(17) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.505(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.565(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.559(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.454(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N9 C18 1.41(2) . ?
N9 H9B 0.8800 . ?
N9 H9C 0.8800 . ?
N10 C19 1.44(2) . ?
N10 C20 1.45(2) . ?
N10 H10B 0.9100 . ?
N10 H10C 0.9100 . ?
N11 C21 1.43(2) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
C18 C19 1.58(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.54(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N12 C24 1.376(17) . ?
N12 C22 1.421(19) . ?
N12 C25 1.452(19) . ?
N13 C24 1.387(17) . ?
N13 C23 1.431(17) . ?
N13 C27 1.467(19) . ?
C22 C23 1.377(19) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C26 1.53(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.556(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.53(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.55(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se5 Sn1 Se2 129.18(4) . . ?
Se5 Sn1 Se3 113.08(4) . . ?
Se2 Sn1 Se3 117.75(4) . . ?
Se5 Sn1 Se4 87.96(3) . . ?
Se2 Sn1 Se4 84.56(4) . . ?
Se3 Sn1 Se4 98.56(4) . . ?
Se5 Sn1 Se1 95.07(3) . . ?
Se2 Sn1 Se1 87.58(4) . . ?
Se3 Sn1 Se1 87.34(3) . . ?
Se4 Sn1 Se1 171.74(4) . . ?
Se7 Sn2 Se2 124.11(5) 3_566 . ?
Se7 Sn2 Se6 121.98(5) 3_566 . ?
Se2 Sn2 Se6 113.37(5) . . ?
Se7 Sn2 Se7 92.02(4) 3_566 . ?
Se2 Sn2 Se7 92.62(4) . . ?
Se6 Sn2 Se7 92.71(4) . . ?
Se7 Sn2 Se1 88.56(4) 3_566 . ?
Se2 Sn2 Se1 85.81(4) . . ?
Se6 Sn2 Se1 88.25(4) . . ?
Se7 Sn2 Se1 178.39(4) . . ?
Se6 Sn3 Se8 112.10(4) . . ?
Se6 Sn3 Se3 119.34(4) . . ?
Se8 Sn3 Se3 128.53(4) . . ?
Se6 Sn3 Se1 91.99(4) . . ?
Se8 Sn3 Se1 91.37(3) . . ?
Se3 Sn3 Se1 88.58(3) . . ?
Se6 Sn3 Se9 87.01(4) . . ?
Se8 Sn3 Se9 89.76(4) . . ?
Se3 Sn3 Se9 91.20(4) . . ?
Se1 Sn3 Se9 178.71(4) . . ?
Se9 Sn4 Se10 109.99(4) . . ?
Se9 Sn4 Se12 120.64(4) . . ?
Se10 Sn4 Se12 102.75(4) . . ?
Se9 Sn4 Se11 113.24(4) . . ?
Se10 Sn4 Se11 93.53(4) . . ?
Se12 Sn4 Se11 112.52(4) . . ?
Se4 Sn5 Se13 108.88(4) 1_565 . ?
Se4 Sn5 Se8 129.53(4) 1_565 . ?
Se13 Sn5 Se8 115.57(4) . . ?
Se4 Sn5 Se5 91.03(4) 1_565 1_565 ?
Se13 Sn5 Se5 109.73(4) . 1_565 ?
Se8 Sn5 Se5 95.37(4) . 1_565 ?
Se16 Sn6 Se15 116.51(4) . . ?
Se16 Sn6 Se12 119.69(4) . . ?
Se15 Sn6 Se12 123.13(4) . . ?
Se16 Sn6 Se13 95.61(4) . . ?
Se15 Sn6 Se13 85.33(4) . . ?
Se12 Sn6 Se13 97.12(4) . . ?
Se16 Sn6 Se14 87.47(3) . . ?
Se15 Sn6 Se14 88.37(4) . . ?
Se12 Sn6 Se14 86.07(4) . . ?
Se13 Sn6 Se14 173.69(4) . . ?
Se18 Sn7 Se15 121.98(5) . . ?
Se18 Sn7 Se17 121.16(5) . . ?
Se15 Sn7 Se17 116.81(5) . . ?
Se18 Sn7 Se18 91.40(5) . 3_676 ?
Se15 Sn7 Se18 90.61(4) . 3_676 ?
Se17 Sn7 Se18 90.20(4) . 3_676 ?
Se18 Sn7 Se14 93.34(4) . . ?
Se15 Sn7 Se14 87.28(4) . . ?
Se17 Sn7 Se14 86.96(4) . . ?
Se18 Sn7 Se14 175.24(4) 3_676 . ?
Se17 Sn8 Se16 114.16(4) . . ?
Se17 Sn8 Se11 125.48(4) . 4_575 ?
Se16 Sn8 Se11 120.35(4) . 4_575 ?
Se17 Sn8 Se10 89.93(4) . 4_575 ?
Se16 Sn8 Se10 92.77(4) . 4_575 ?
Se11 Sn8 Se10 88.85(3) 4_575 4_575 ?
Se17 Sn8 Se14 89.45(4) . . ?
Se16 Sn8 Se14 88.35(3) . . ?
Se11 Sn8 Se14 90.74(3) 4_575 . ?
Se10 Sn8 Se14 178.87(4) 4_575 . ?
Sn3 Se1 Sn1 85.28(3) . . ?
Sn3 Se1 Sn2 83.73(3) . . ?
Sn1 Se1 Sn2 86.14(3) . . ?
Sn2 Se2 Sn1 96.30(4) . . ?
Sn3 Se3 Sn1 91.76(4) . . ?
Sn5 Se4 Sn1 88.21(3) 1_545 . ?
Sn1 Se5 Sn5 88.58(3) . 1_545 ?
Sn3 Se6 Sn2 92.67(4) . . ?
Sn2 Se7 Sn2 87.98(4) 3_566 . ?
Sn5 Se8 Sn3 100.28(4) . . ?
Sn4 Se9 Sn3 103.67(4) . . ?
Sn4 Se10 Sn8 86.44(3) . 4_576 ?
Sn4 Se11 Sn8 88.09(4) . 4_576 ?
Sn4 Se12 Sn6 103.37(4) . . ?
Sn5 Se13 Sn6 106.58(4) . . ?
Sn8 Se14 Sn6 85.81(3) . . ?
Sn8 Se14 Sn7 85.09(3) . . ?
Sn6 Se14 Sn7 84.29(3) . . ?
Sn6 Se15 Sn7 94.99(4) . . ?
Sn6 Se16 Sn8 94.11(4) . . ?
Sn8 Se17 Sn7 94.38(4) . . ?
Sn7 Se18 Sn7 88.60(4) . 3_676 ?
N2 Ni1 N5 174.7(3) . . ?
N2 Ni1 N6 98.6(4) . . ?
N5 Ni1 N6 80.7(4) . . ?
N2 Ni1 N3 80.6(4) . . ?
N5 Ni1 N3 94.3(4) . . ?
N6 Ni1 N3 96.2(3) . . ?
N2 Ni1 N1 81.8(3) . . ?
N5 Ni1 N1 103.4(4) . . ?
N6 Ni1 N1 90.4(3) . . ?
N3 Ni1 N1 161.9(4) . . ?
N2 Ni1 N4 99.1(3) . . ?
N5 Ni1 N4 82.2(3) . . ?
N6 Ni1 N4 161.8(4) . . ?
N3 Ni1 N4 91.2(3) . . ?
N1 Ni1 N4 87.6(3) . . ?
C1 N1 Ni1 108.2(6) . . ?
C1 N1 H1C 110.1 . . ?
Ni1 N1 H1C 110.1 . . ?
C1 N1 H1D 110.1 . . ?
Ni1 N1 H1D 110.1 . . ?
H1C N1 H1D 108.4 . . ?
C2 N2 C3 115.6(9) . . ?
C2 N2 Ni1 109.2(7) . . ?
C3 N2 Ni1 106.7(7) . . ?
C2 N2 H2C 108.4 . . ?
C3 N2 H2C 108.4 . . ?
Ni1 N2 H2C 108.4 . . ?
C4 N3 Ni1 110.8(6) . . ?
C4 N3 H3C 109.5 . . ?
Ni1 N3 H3C 109.5 . . ?
C4 N3 H3D 109.5 . . ?
Ni1 N3 H3D 109.5 . . ?
H3C N3 H3D 108.1 . . ?
C5 N4 Ni1 106.3(6) . . ?
C5 N4 H4C 110.5 . . ?
Ni1 N4 H4C 110.5 . . ?
C5 N4 H4D 110.5 . . ?
Ni1 N4 H4D 110.5 . . ?
H4C N4 H4D 108.7 . . ?
C6 N5 C7 116.3(9) . . ?
C6 N5 Ni1 108.2(6) . . ?
C7 N5 Ni1 108.8(7) . . ?
C6 N5 H5C 107.7 . . ?
C7 N5 H5C 107.7 . . ?
Ni1 N5 H5C 107.7 . . ?
C8 N6 Ni1 110.5(6) . . ?
C8 N6 H6C 109.6 . . ?
Ni1 N6 H6C 109.6 . . ?
C8 N6 H6D 109.6 . . ?
Ni1 N6 H6D 109.6 . . ?
H6C N6 H6D 108.1 . . ?
N1 C1 C2 109.9(8) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 107.9(9) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 108.7(10) . . ?
N2 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N2 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 110.1(9) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
N4 C5 C6 110.4(8) . . ?
N4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N5 C6 C5 107.7(8) . . ?
N5 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N5 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
N5 C7 C8 106.7(9) . . ?
N5 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
N5 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
N6 C8 C7 110.2(9) . . ?
N6 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N6 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C11 N7 C9 110.4(17) . . ?
C11 N7 C12 131(2) . . ?
C9 N7 C12 117(2) . . ?
C11 N8 C10 110.6(17) . . ?
C11 N8 C14 126(2) . . ?
C10 N8 C14 122(2) . . ?
N7 C9 C10 106.1(12) . . ?
N7 C9 H9A 126.9 . . ?
C10 C9 H9A 126.9 . . ?
C9 C10 N8 106.2(13) . . ?
C9 C10 H10A 126.9 . . ?
N8 C10 H10A 126.9 . . ?
N8 C11 N7 105.8(19) . . ?
N8 C11 C13 125(2) . . ?
N7 C11 C13 129(2) . . ?
N7 C12 H12A 109.5 . . ?
N7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N8 C14 C15 104.8(13) . . ?
N8 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
N8 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C16 C15 C14 117.4(17) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C16 C15 H15B 108.0 . . ?
C14 C15 H15B 108.0 . . ?
H15A C15 H15B 107.2 . . ?
C17 C16 C15 124(2) . . ?
C17 C16 H16A 106.4 . . ?
C15 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
C15 C16 H16B 106.4 . . ?
H16A C16 H16B 106.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 N9 H9B 120.0 . . ?
C18 N9 H9C 120.0 . . ?
H9B N9 H9C 120.0 . . ?
C19 N10 C20 140(7) . . ?
C19 N10 H10B 102.1 . . ?
C20 N10 H10B 102.0 . . ?
C19 N10 H10C 102.0 . . ?
C20 N10 H10C 102.0 . . ?
H10B N10 H10C 104.8 . . ?
C21 N11 H11A 120.0 . . ?
C21 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
N9 C18 C19 100.4(19) . . ?
N9 C18 H18A 111.7 . . ?
C19 C18 H18A 111.7 . . ?
N9 C18 H18B 111.7 . . ?
C19 C18 H18B 111.7 . . ?
H18A C18 H18B 109.5 . . ?
N10 C19 C18 99.7(19) . . ?
N10 C19 H19A 111.8 . . ?
C18 C19 H19A 111.8 . . ?
N10 C19 H19B 111.8 . . ?
C18 C19 H19B 111.8 . . ?
H19A C19 H19B 109.6 . . ?
N10 C20 C21 102(2) . . ?
N10 C20 H20A 111.4 . . ?
C21 C20 H20A 111.4 . . ?
N10 C20 H20B 111.4 . . ?
C21 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
N11 C21 C20 104(2) . . ?
N11 C21 H21A 111.0 . . ?
C20 C21 H21A 111.0 . . ?
N11 C21 H21B 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C24 N12 C22 106.5(14) . . ?
C24 N12 C25 112(2) . . ?
C22 N12 C25 141(2) . . ?
C24 N13 C23 107.2(12) . . ?
C24 N13 C27 145(2) . . ?
C23 N13 C27 108.2(17) . . ?
C23 C22 N12 109.3(13) . . ?
C23 C22 H22A 125.3 . . ?
N12 C22 H22A 125.3 . . ?
C22 C23 N13 106.8(14) . . ?
C22 C23 H23A 126.6 . . ?
N13 C23 H23A 126.6 . . ?
N12 C24 N13 109.9(13) . . ?
N12 C24 C26 125.2(16) . . ?
N13 C24 C26 124.0(15) . . ?
N12 C25 H25A 109.5 . . ?
N12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N13 C27 C28 104.7(16) . . ?
N13 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
N13 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C27 101.3(16) . . ?
C29 C28 H28A 111.5 . . ?
C27 C28 H28A 111.5 . . ?
C29 C28 H28B 111.5 . . ?
C27 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
C28 C29 C30 102.0(17) . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
C30 C29 H29B 111.4 . . ?
H29A C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Se5 0.91 2.77 3.644(9) 162.4 .
N2 H2C Se17 1.00 3.14 3.860(9) 130.3 1_545
N3 H3C Se10 0.91 3.15 3.717(9) 122.8 4_565
N3 H3D Se11 0.91 2.89 3.630(9) 139.4 4_575
N3 H3D Se13 0.91 3.02 3.606(8) 124.1 4_575
N4 H4C Se12 0.91 2.99 3.823(8) 153.7 .
N4 H4D Se11 0.91 2.87 3.647(8) 144.6 4_575
N5 H5C Se4 1.00 2.65 3.492(8) 141.9 4_565
N6 H6C Se10 0.91 2.59 3.499(9) 172.6 4_565
N6 H6D Se5 0.91 2.85 3.591(9) 139.8 .
N6 H6D Se16 0.91 2.77 3.362(9) 123.9 1_545
C2 H2A Se12 0.99 2.91 3.754(11) 143.5 .
C3 H3A Se17 0.99 3.13 3.765(11) 122.9 1_545
C4 H4A Se11 0.99 3.12 3.698(11) 118.6 4_575
C4 H4B Se10 0.99 2.77 3.604(11) 142.6 4_565
C5 H5A Se9 0.99 2.77 3.572(10) 137.9 4_575
C5 H5B Se8 0.99 3.09 3.679(11) 119.2 .
C5 H5B Se16 0.99 2.90 3.702(11) 138.2 .
C6 H6A Se1 0.99 3.12 3.983(10) 147.0 .
C6 H6A Se8 0.99 2.89 3.606(10) 130.1 .
C7 H7B Se1 0.99 2.93 3.820(11) 149.5 .
C7 H7B Se5 0.99 3.16 3.866(10) 129.5 .
C8 H8B Se3 0.99 2.77 3.723(9) 161.9 4_565
C9 H9A Se6 0.95 3.10 3.83(2) 135.2 4_565
C12 H12B Se5 0.98 3.12 3.894(18) 136.9 .
C14 H14A Se7 0.99 3.10 3.96(3) 146.5 3_566
C14 H14B Se2 0.99 3.06 3.98(2) 154.9 .
C15 H15B Se6 0.99 3.12 4.11(3) 174.9 3_566
N11 H11A Se15 0.88 3.15 3.83(6) 135.0 4_575
C20 H20B Se15 0.99 2.58 3.56(8) 175.0 4_575
C21 H21B Se17 0.99 3.06 3.57(4) 113.8 1_545
C23 H23A Se12 0.95 3.10 3.93(4) 147.2 3_666
C26 H26B Se14 0.98 2.78 3.72(6) 159.5 .
C27 H27B Se12 0.99 2.72 3.68(5) 163.9 3_666
C28 H28B Se15 0.99 2.96 3.91(4) 159.5 3_666

_refine_diff_density_max         3.394
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.344

_shelxl_version_number           2014-3

