#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:21:39 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039223.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7039223
loop_
_publ_author_name
'Du, Cheng-Feng'
'Shen, Nan-Nan'
'Li, Jian-Rong'
'Hao, Min-Ting'
'Wang, Zi'
'Cheng, Chu-Chu'
'Huang, Xiao-Ying'
_publ_section_title
;
 Two novel selenidostannates from mixed structure-directing systems: the
 large ten-membered ring of [Sn3Se4] semicubes and the 3D [Sn4Se9]n(2n-)
 with multi-channels.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9523
_journal_page_last               9528
_journal_paper_doi               10.1039/c6dt01482h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'Se18 Sn8, C8 H26 N6 Ni, 1.5(C9 H17 N2), 0.5(C4 H13 N3)'
_chemical_formula_sum            'C23.5 H58.5 N10.5 Ni Se18 Sn8'
_chemical_formula_weight         2917.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-06 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.966(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.0882(15)
_cell_length_b                   10.5393(7)
_cell_length_c                   19.9712(8)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1290
_cell_measurement_theta_min      3.6180
_cell_volume                     6444.8(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37023
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.467
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32856
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            red
_exptl_crystal_density_diffrn    3.007
_exptl_crystal_description       sheet
_exptl_crystal_F_000             5252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.394
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         15168
_refine_ls_number_restraints     1100
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+86.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11799
_reflns_number_total             15168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01482h2.cif
_cod_data_source_block           compound-2-CD12-47F
_cod_depositor_comments
'Adding full bibliography for 7039222--7039223.cif.'
_cod_original_formula_sum        'C23.50 H58.50 N10.50 Ni Se18 Sn8'
_cod_database_code               7039223
_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.
;
_shelxl_version_number           2014-3
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
