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#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325807.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_4325807
loop_
_publ_author_name
'Dingxian Jia'
'Jing Zhao'
'Yingli Pan'
'Weiwei Tang'
'Bing Wu'
'Yong Zhang'
_publ_contact_author_address
;Soochow University
      College of Chemistry, Chemical Engineering and Materials Science
      P.O. Box 174, Renai Road 199, Suzhou 215123
      P.R.China.
;
_publ_contact_author_email       jiadingxian@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Dr. Dingxian Jia'
_publ_contact_author_phone       86-512-65880089
_publ_section_title
;
 Solvothermal Synthesis and Characterization of Polyselenidoarsenate Salts
 of Transition Metal Complex Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7195
_journal_page_last               7201
_journal_paper_doi               10.1021/ic2007809
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C36 H24 N6 Ni, As2 Se10'
_chemical_formula_sum            'C36 H24 As2 N6 Ni Se10'
_chemical_formula_weight         1538.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.749(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.412(7)
_cell_length_b                   11.263(2)
_cell_length_c                   19.406(5)
_cell_measurement_reflns_used    8019
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     4219.0(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20790
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    10.681
_exptl_absorpt_correction_T_max  0.3862
_exptl_absorpt_correction_T_min  0.2022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+41.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                5682
_reflns_number_total             7400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2007809_si_002_1.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        4218.9(19)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4325807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.86225(14) 0.8161(3) 0.16654(18) 0.0454(7) Uani 1 1 d .
As2 As 0.68885(12) 0.8365(2) 0.35460(15) 0.0452(6) Uani 1 1 d .
Se1 Se 0.84296(12) 0.7705(2) 0.27563(14) 0.0473(6) Uani 1 1 d .
Se2 Se 0.80089(13) 0.9377(2) 0.29715(16) 0.0501(6) Uani 1 1 d .
Se3 Se 0.68440(13) 0.9176(3) 0.23283(15) 0.0598(7) Uani 1 1 d .
Se4 Se 0.56689(13) 0.8770(3) 0.27290(19) 0.0523(8) Uani 1 1 d .
Se5 Se 0.51759(19) 0.7077(4) 0.1876(2) 0.0611(12) Uani 1 1 d .
Se6 Se 0.52814(17) 0.5606(3) 0.2803(2) 0.0537(9) Uani 1 1 d .
Se7 Se 0.93730(19) 1.0950(3) 0.2853(2) 0.0523(9) Uani 1 1 d .
Se8 Se 0.84210(16) 1.0241(3) 0.15257(19) 0.0607(8) Uani 1 1 d .
Se9 Se 0.76621(13) 0.7711(3) 0.03212(14) 0.0531(6) Uani 1 1 d .
Se10 Se 0.72501(13) 0.9838(2) 0.45206(15) 0.0496(6) Uani 1 1 d .
Ni1 Ni 1.0000 0.4753(3) 0.5000 0.0300(7) Uani 1 2 d S
Ni2 Ni 0.5000 0.2816(3) 0.0000 0.0310(8) Uani 1 2 d S
N1 N 0.9260(10) 0.3527(15) 0.4706(10) 0.034(4) Uani 1 1 d .
N2 N 0.9426(7) 0.4714(13) 0.3630(9) 0.028(3) Uani 1 1 d .
N3 N 1.0579(8) 0.6202(17) 0.5029(10) 0.035(4) Uani 1 1 d .
N4 N 0.5735(8) 0.4144(14) 0.0335(10) 0.031(4) Uani 1 1 d .
N5 N 0.5557(10) 0.2871(15) 0.1338(10) 0.040(4) Uani 1 1 d .
N6 N 0.5598(7) 0.1410(12) 0.0075(9) 0.034(3) Uani 1 1 d .
C1 C 0.9164(10) 0.2945(15) 0.5209(12) 0.036(4) Uani 1 1 d .
H1 H 0.9480 0.3067 0.5808 0.031 Uiso 1 1 calc R
C2 C 0.8614(11) 0.2147(19) 0.4901(14) 0.039(6) Uani 1 1 d .
H2 H 0.8584 0.1722 0.5288 0.053 Uiso 1 1 calc R
C3 C 0.8132(11) 0.2016(19) 0.4035(14) 0.038(5) Uani 1 1 d .
H3 H 0.7755 0.1518 0.3818 0.046 Uiso 1 1 calc R
C4 C 0.8194(9) 0.2599(18) 0.3483(13) 0.039(4) Uani 1 1 d .
C5 C 0.7700(9) 0.2464(17) 0.2507(15) 0.044(6) Uani 1 1 d .
H5 H 0.7334 0.1929 0.2255 0.053 Uiso 1 1 calc R
C6 C 0.7784(12) 0.3089(18) 0.2019(13) 0.045(6) Uani 1 1 d .
H6 H 0.7448 0.3044 0.1418 0.054 Uiso 1 1 calc R
C7 C 0.8358(9) 0.3835(19) 0.2356(12) 0.045(5) Uani 1 1 d .
C8 C 0.8456(10) 0.4494(19) 0.1812(15) 0.044(6) Uani 1 1 d .
H8 H 0.8124 0.4478 0.1209 0.053 Uiso 1 1 calc R
C9 C 0.9060(13) 0.516(2) 0.2201(14) 0.048(7) Uani 1 1 d .
H9 H 0.9151 0.5538 0.1853 0.060 Uiso 1 1 calc R
C10 C 0.9531(10) 0.5275(19) 0.3109(16) 0.039(6) Uani 1 1 d .
H10 H 0.9923 0.5746 0.3356 0.044 Uiso 1 1 calc R
C11 C 0.8885(12) 0.3966(16) 0.3269(13) 0.035(5) Uani 1 1 d .
C12 C 0.8783(10) 0.3379(17) 0.3851(13) 0.035(5) Uani 1 1 d .
C13 C 1.1092(9) 0.6228(19) 0.5036(12) 0.035(5) Uani 1 1 d .
H13 H 1.1305 0.5501 0.5121 0.042 Uiso 1 1 calc R
C14 C 1.1373(11) 0.715(2) 0.4939(12) 0.040(5) Uani 1 1 d .
H14 H 1.1721 0.7068 0.4878 0.048 Uiso 1 1 calc R
C15 C 1.1105(11) 0.825(2) 0.4937(14) 0.041(5) Uani 1 1 d .
H15 H 1.1309 0.8945 0.4927 0.049 Uiso 1 1 calc R
C16 C 1.0290(10) 0.7277(19) 0.4992(12) 0.033(4) Uani 1 1 d .
C17 C 1.0547(10) 0.8333(18) 0.4948(13) 0.040(5) Uani 1 1 d .
C18 C 1.0265(12) 0.9373(18) 0.4965(12) 0.040(5) Uani 1 1 d .
H18 H 1.0433 1.0092 0.4930 0.048 Uiso 1 1 calc R
C19 C 0.5833(12) 0.476(2) -0.0145(13) 0.047(6) Uani 1 1 d .
H19 H 0.5540 0.4596 -0.0739 0.056 Uiso 1 1 calc R
C20 C 0.6316(14) 0.561(2) 0.0124(16) 0.050(6) Uani 1 1 d .
H20 H 0.6361 0.5991 -0.0265 0.060 Uiso 1 1 calc R
C21 C 0.6733(12) 0.589(2) 0.0985(17) 0.037(6) Uani 1 1 d .
H21 H 0.7078 0.6464 0.1201 0.046 Uiso 1 1 calc R
C22 C 0.6636(9) 0.5309(17) 0.1552(12) 0.030(4) Uani 1 1 d .
C23 C 0.7040(11) 0.5502(18) 0.2483(14) 0.043(6) Uani 1 1 d .
H23 H 0.7368 0.6105 0.2740 0.052 Uiso 1 1 calc R
C24 C 0.6961(11) 0.488(2) 0.2956(12) 0.039(5) Uani 1 1 d .
H24 H 0.7235 0.5062 0.3547 0.047 Uiso 1 1 calc R
C25 C 0.6495(10) 0.395(2) 0.2660(13) 0.044(6) Uani 1 1 d .
C26 C 0.6394(13) 0.323(2) 0.3140(16) 0.045(7) Uani 1 1 d .
H26 H 0.6663 0.3357 0.3739 0.056 Uiso 1 1 calc R
C27 C 0.5910(11) 0.2338(17) 0.2776(11) 0.042(5) Uani 1 1 d .
H27 H 0.5863 0.1839 0.3119 0.044 Uiso 1 1 calc R
C28 C 0.5478(11) 0.220(3) 0.1842(16) 0.052(6) Uani 1 1 d .
H28 H 0.5131 0.1628 0.1580 0.063 Uiso 1 1 calc R
C29 C 0.6056(8) 0.3777(16) 0.1747(11) 0.044(4) Uani 1 1 d .
C30 C 0.6125(9) 0.4431(15) 0.1193(11) 0.034(4) Uani 1 1 d .
C31 C 0.6159(10) 0.142(2) 0.0115(13) 0.0386(19) Uani 1 1 d .
H31 H 0.6331 0.2147 0.0097 0.046 Uiso 1 1 calc R
C32 C 0.6502(11) 0.0381(19) 0.0183(13) 0.0386(19) Uani 1 1 d .
H32 H 0.6919 0.0414 0.0266 0.046 Uiso 1 1 calc R
C33 C 0.6210(10) -0.068(2) 0.0126(13) 0.0386(19) Uani 1 1 d .
H33 H 0.6404 -0.1380 0.0107 0.046 Uiso 1 1 calc R
C34 C 0.5322(10) 0.036(2) 0.0047(13) 0.0386(19) Uani 1 1 d .
C35 C 0.5626(10) -0.074(2) 0.0096(13) 0.0386(19) Uani 1 1 d .
C36 C 0.5292(10) -0.180(2) 0.0038(13) 0.0386(19) Uani 1 1 d .
H36 H 0.5484 -0.2521 0.0054 0.046 Uiso 1 1 calc R
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'
As As 0.0499 2.0058 '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'
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
Se9 As1 Se8 95.36(15) . .
Se9 As1 Se1 109.53(14) . .
Se8 As1 Se1 99.62(14) . .
Se10 As2 Se4 95.98(13) . .
Se10 As2 Se3 107.18(14) . .
Se4 As2 Se3 89.28(12) . .
Se2 Se1 As1 108.85(13) . .
Se1 Se2 Se3 111.08(14) . .
Se2 Se3 As2 101.54(12) . .
Se5 Se4 As2 101.89(16) . .
Se4 Se5 Se6 105.55(16) . .
Se7 Se6 Se5 104.87(19) 3_445 .
Se6 Se7 Se8 103.35(18) 3 .
Se7 Se8 As1 102.52(16) . .
N1 Ni1 N1 95.6(10) . 2_756
N1 Ni1 N2 81.0(6) . .
N1 Ni1 N2 97.4(6) 2_756 .
N1 Ni1 N2 97.4(6) . 2_756
N1 Ni1 N2 81.0(6) 2_756 2_756
N2 Ni1 N2 177.6(8) . 2_756
N1 Ni1 N3 167.0(6) . .
N1 Ni1 N3 93.0(7) 2_756 .
N2 Ni1 N3 88.2(6) . .
N2 Ni1 N3 93.7(6) 2_756 .
N1 Ni1 N3 93.0(7) . 2_756
N1 Ni1 N3 167.0(6) 2_756 2_756
N2 Ni1 N3 93.7(6) . 2_756
N2 Ni1 N3 88.2(6) 2_756 2_756
N3 Ni1 N3 80.4(9) . 2_756
N5 Ni2 N5 176.6(10) 2_655 .
N5 Ni2 N6 92.3(7) 2_655 2_655
N5 Ni2 N6 90.3(6) . 2_655
N5 Ni2 N6 90.3(6) 2_655 .
N5 Ni2 N6 92.3(7) . .
N6 Ni2 N6 81.9(8) 2_655 .
N5 Ni2 N4 98.5(7) 2_655 .
N5 Ni2 N4 79.0(7) . .
N6 Ni2 N4 168.8(6) 2_655 .
N6 Ni2 N4 95.1(6) . .
N5 Ni2 N4 79.0(7) 2_655 2_655
N5 Ni2 N4 98.5(7) . 2_655
N6 Ni2 N4 95.1(6) 2_655 2_655
N6 Ni2 N4 168.8(6) . 2_655
N4 Ni2 N4 89.7(9) . 2_655
C1 N1 C12 116.6(18) . .
C1 N1 Ni1 131.0(14) . .
C12 N1 Ni1 112.3(14) . .
C10 N2 C11 118.8(17) . .
C10 N2 Ni1 130.6(14) . .
C11 N2 Ni1 110.6(11) . .
C13 N3 C16 117(2) . .
C13 N3 Ni1 131.6(16) . .
C16 N3 Ni1 111.1(13) . .
C19 N4 C30 117.1(17) . .
C19 N4 Ni2 130.8(15) . .
C30 N4 Ni2 111.9(12) . .
C28 N5 C29 117.4(19) . .
C28 N5 Ni2 128.4(16) . .
C29 N5 Ni2 114.1(12) . .
C31 N6 C34 119.0(17) . .
C31 N6 Ni2 130.4(13) . .
C34 N6 Ni2 110.6(12) . .
N1 C1 C2 124.1(18) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C3 C2 C1 118.5(18) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C4 C3 C2 120.4(19) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C12 117.8(19) . .
C3 C4 C5 124.1(18) . .
C12 C4 C5 118.1(18) . .
C6 C5 C4 120.1(18) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 123(2) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C11 122(2) . .
C6 C7 C8 122.6(17) . .
C11 C7 C8 115.8(18) . .
C9 C8 C7 119(2) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C10 121(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
N2 C10 C9 121(2) . .
N2 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
N2 C11 C7 124.3(18) . .
N2 C11 C12 117.3(17) . .
C7 C11 C12 117.7(19) . .
N1 C12 C4 122.5(19) . .
N1 C12 C11 118.4(18) . .
C4 C12 C11 118.9(18) . .
N3 C13 C14 129(2) . .
N3 C13 H13 115.6 . .
C14 C13 H13 115.6 . .
C13 C14 C15 114.5(19) . .
C13 C14 H14 122.8 . .
C15 C14 H14 122.8 . .
C17 C15 C14 121.3(19) . .
C17 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C17 C16 N3 121.7(18) . .
C17 C16 C16 119.8(12) . 2_756
N3 C16 C16 118.5(12) . 2_756
C18 C17 C16 119(2) . .
C18 C17 C15 125(2) . .
C16 C17 C15 116(2) . .
C17 C18 C18 121.2(12) . 2_756
C17 C18 H18 119.4 . .
C18 C18 H18 119.4 2_756 .
N4 C19 C20 127(2) . .
N4 C19 H19 116.5 . .
C20 C19 H19 116.5 . .
C19 C20 C21 117(2) . .
C19 C20 H20 121.3 . .
C21 C20 H20 121.3 . .
C20 C21 C22 119(2) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C30 C22 C21 117.6(18) . .
C30 C22 C23 116.4(17) . .
C21 C22 C23 126.0(18) . .
C24 C23 C22 122.4(19) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C25 124.7(19) . .
C23 C24 H24 117.6 . .
C25 C24 H24 117.6 . .
C26 C25 C24 128(2) . .
C26 C25 C29 117(2) . .
C24 C25 C29 115.1(18) . .
C25 C26 C27 123(2) . .
C25 C26 H26 118.6 . .
C27 C26 H26 118.6 . .
C26 C27 C28 117.5(19) . .
C26 C27 H27 121.3 . .
C28 C27 H27 121.3 . .
N5 C28 C27 122(2) . .
N5 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
C30 C29 N5 114.8(16) . .
C30 C29 C25 122.3(17) . .
N5 C29 C25 122.7(18) . .
N4 C30 C29 119.6(16) . .
N4 C30 C22 121.4(16) . .
C29 C30 C22 118.8(16) . .
N6 C31 C32 122(2) . .
N6 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C33 C32 C31 118.5(19) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C32 C33 C35 121(2) . .
C32 C33 H33 119.6 . .
C35 C33 H33 119.6 . .
N6 C34 C35 122.5(18) . .
N6 C34 C34 118.4(11) . 2_655
C35 C34 C34 119.1(12) . 2_655
C33 C35 C34 117(2) . .
C33 C35 C36 124(2) . .
C34 C35 C36 118.8(18) . .
C36 C36 C35 122.1(12) 2_655 .
C36 C36 H36 119.0 2_655 .
C35 C36 H36 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 Se9 2.251(4) .
As1 Se8 2.375(4) .
As1 Se1 2.487(4) .
As2 Se10 2.251(3) .
As2 Se4 2.410(3) .
As2 Se3 2.473(4) .
Se1 Se2 2.303(4) .
Se2 Se3 2.313(3) .
Se4 Se5 2.320(5) .
Se5 Se6 2.342(5) .
Se6 Se7 2.311(5) 3_445
Se7 Se6 2.311(5) 3
Se7 Se8 2.312(5) .
Ni1 N1 2.058(19) .
Ni1 N1 2.058(19) 2_756
Ni1 N2 2.114(14) .
Ni1 N2 2.114(14) 2_756
Ni1 N3 2.14(2) .
Ni1 N3 2.14(2) 2_756
Ni2 N5 2.067(16) 2_655
Ni2 N5 2.067(16) .
Ni2 N6 2.098(15) 2_655
Ni2 N6 2.098(15) .
Ni2 N4 2.110(15) .
Ni2 N4 2.110(15) 2_655
N1 C1 1.31(2) .
N1 C12 1.33(3) .
N2 C10 1.34(3) .
N2 C11 1.35(3) .
N3 C13 1.25(3) .
N3 C16 1.38(3) .
N4 C19 1.30(3) .
N4 C30 1.36(2) .
N5 C28 1.34(3) .
N5 C29 1.40(2) .
N6 C31 1.32(3) .
N6 C34 1.35(3) .
C1 C2 1.41(3) .
C1 H1 0.9300 .
C2 C3 1.35(3) .
C2 H2 0.9300 .
C3 C4 1.34(3) .
C3 H3 0.9300 .
C4 C12 1.45(3) .
C4 C5 1.51(3) .
C5 C6 1.29(3) .
C5 H5 0.9300 .
C6 C7 1.41(3) .
C6 H6 0.9300 .
C7 C11 1.42(3) .
C7 C8 1.43(3) .
C8 C9 1.40(4) .
C8 H8 0.9300 .
C9 C10 1.40(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.46(3) .
C13 C14 1.32(3) .
C13 H13 0.9300 .
C14 C15 1.41(3) .
C14 H14 0.9300 .
C15 C17 1.38(3) .
C15 H15 0.9300 .
C16 C17 1.37(3) .
C16 C16 1.44(4) 2_756
C17 C18 1.37(3) .
C18 C18 1.38(4) 2_756
C18 H18 0.9300 .
C19 C20 1.35(3) .
C19 H19 0.9300 .
C20 C21 1.36(3) .
C20 H20 0.9300 .
C21 C22 1.42(3) .
C21 H21 0.9300 .
C22 C30 1.40(3) .
C22 C23 1.45(3) .
C23 C24 1.26(3) .
C23 H23 0.9300 .
C24 C25 1.39(3) .
C24 H24 0.9300 .
C25 C26 1.37(3) .
C25 C29 1.41(3) .
C26 C27 1.38(3) .
C26 H26 0.9300 .
C27 C28 1.44(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.40(3) .
C31 C32 1.40(3) .
C31 H31 0.9300 .
C32 C33 1.36(3) .
C32 H32 0.9300 .
C33 C35 1.39(3) .
C33 H33 0.9300 .
C34 C35 1.41(3) .
C34 C34 1.47(4) 2_655
C35 C36 1.41(3) .
C36 C36 1.34(4) 2_655
C36 H36 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Se9 As1 Se1 Se2 -91.43(17) . .
Se8 As1 Se1 Se2 7.82(17) . .
As1 Se1 Se2 Se3 106.82(15) . .
Se1 Se2 Se3 As2 92.20(15) . .
Se10 As2 Se3 Se2 71.00(16) . .
Se4 As2 Se3 Se2 167.04(14) . .
Se10 As2 Se4 Se5 -167.23(14) . .
Se3 As2 Se4 Se5 85.57(16) . .
As2 Se4 Se5 Se6 77.4(2) . .
Se4 Se5 Se6 Se7 81.1(2) . 3_445
Se6 Se7 Se8 As1 68.53(19) 3 .
Se9 As1 Se8 Se7 -179.08(15) . .
Se1 As1 Se8 Se7 70.04(17) . .
N1 Ni1 N1 C1 83.9(18) 2_756 .
N2 Ni1 N1 C1 -179.5(19) . .
N2 Ni1 N1 C1 2.3(19) 2_756 .
N3 Ni1 N1 C1 -145(3) . .
N3 Ni1 N1 C1 -86.3(19) 2_756 .
N1 Ni1 N1 C12 -100.9(15) 2_756 .
N2 Ni1 N1 C12 -4.3(14) . .
N2 Ni1 N1 C12 177.5(14) 2_756 .
N3 Ni1 N1 C12 30(4) . .
N3 Ni1 N1 C12 88.9(14) 2_756 .
N1 Ni1 N2 C10 -177.0(18) . .
N1 Ni1 N2 C10 -82.5(18) 2_756 .
N2 Ni1 N2 C10 -129.6(17) 2_756 .
N3 Ni1 N2 C10 10.3(17) . .
N3 Ni1 N2 C10 90.5(17) 2_756 .
N1 Ni1 N2 C11 1.2(12) . .
N1 Ni1 N2 C11 95.8(13) 2_756 .
N2 Ni1 N2 C11 48.6(12) 2_756 .
N3 Ni1 N2 C11 -171.5(13) . .
N3 Ni1 N2 C11 -91.2(13) 2_756 .
N1 Ni1 N3 C13 -118(3) . .
N1 Ni1 N3 C13 13.2(18) 2_756 .
N2 Ni1 N3 C13 -84.1(18) . .
N2 Ni1 N3 C13 94.3(18) 2_756 .
N3 Ni1 N3 C13 -178(2) 2_756 .
N1 Ni1 N3 C16 58(3) . .
N1 Ni1 N3 C16 -170.3(12) 2_756 .
N2 Ni1 N3 C16 92.4(12) . .
N2 Ni1 N3 C16 -89.2(12) 2_756 .
N3 Ni1 N3 C16 -1.6(9) 2_756 .
N5 Ni2 N4 C19 -3(2) 2_655 .
N5 Ni2 N4 C19 179(2) . .
N6 Ni2 N4 C19 162(3) 2_655 .
N6 Ni2 N4 C19 88(2) . .
N4 Ni2 N4 C19 -82(2) 2_655 .
N5 Ni2 N4 C30 171.1(13) 2_655 .
N5 Ni2 N4 C30 -6.5(13) . .
N6 Ni2 N4 C30 -24(4) 2_655 .
N6 Ni2 N4 C30 -97.8(12) . .
N4 Ni2 N4 C30 92.2(13) 2_655 .
N5 Ni2 N5 C28 138(2) 2_655 .
N6 Ni2 N5 C28 -1(2) 2_655 .
N6 Ni2 N5 C28 -83(2) . .
N4 Ni2 N5 C28 -178(2) . .
N4 Ni2 N5 C28 94(2) 2_655 .
N5 Ni2 N5 C29 -38.4(14) 2_655 .
N6 Ni2 N5 C29 -177.5(14) 2_655 .
N6 Ni2 N5 C29 100.6(14) . .
N4 Ni2 N5 C29 5.8(14) . .
N4 Ni2 N5 C29 -82.3(15) 2_655 .
N5 Ni2 N6 C31 84.8(17) 2_655 .
N5 Ni2 N6 C31 -92.9(17) . .
N6 Ni2 N6 C31 177(2) 2_655 .
N4 Ni2 N6 C31 -13.7(17) . .
N4 Ni2 N6 C31 102(3) 2_655 .
N5 Ni2 N6 C34 -92.7(14) 2_655 .
N5 Ni2 N6 C34 89.5(13) . .
N6 Ni2 N6 C34 -0.5(10) 2_655 .
N4 Ni2 N6 C34 168.7(13) . .
N4 Ni2 N6 C34 -76(3) 2_655 .
C12 N1 C1 C2 3(3) . .
Ni1 N1 C1 C2 178.1(16) . .
N1 C1 C2 C3 -4(3) . .
C1 C2 C3 C4 3(3) . .
C2 C3 C4 C12 -1(3) . .
C2 C3 C4 C5 177(2) . .
C3 C4 C5 C6 178(2) . .
C12 C4 C5 C6 -4(3) . .
C4 C5 C6 C7 6(3) . .
C5 C6 C7 C11 -1(3) . .
C5 C6 C7 C8 178(2) . .
C6 C7 C8 C9 -177(2) . .
C11 C7 C8 C9 3(3) . .
C7 C8 C9 C10 -6(3) . .
C11 N2 C10 C9 5(3) . .
Ni1 N2 C10 C9 -176.9(15) . .
C8 C9 C10 N2 2(3) . .
C10 N2 C11 C7 -9(3) . .
Ni1 N2 C11 C7 173.0(16) . .
C10 N2 C11 C12 -179.6(18) . .
Ni1 N2 C11 C12 2(2) . .
C6 C7 C11 N2 -176.1(19) . .
C8 C7 C11 N2 5(3) . .
C6 C7 C11 C12 -5(3) . .
C8 C7 C11 C12 175.6(18) . .
C1 N1 C12 C4 -1(3) . .
Ni1 N1 C12 C4 -177.4(15) . .
C1 N1 C12 C11 -177.3(17) . .
Ni1 N1 C12 C11 7(2) . .
C3 C4 C12 N1 0(3) . .
C5 C4 C12 N1 -177.7(18) . .
C3 C4 C12 C11 176.3(19) . .
C5 C4 C12 C11 -2(3) . .
N2 C11 C12 N1 -6(3) . .
C7 C11 C12 N1 -177.7(18) . .
N2 C11 C12 C4 177.9(17) . .
C7 C11 C12 C4 6(3) . .
C16 N3 C13 C14 -6(3) . .
Ni1 N3 C13 C14 170.1(15) . .
N3 C13 C14 C15 9(3) . .
C13 C14 C15 C17 -6(3) . .
C13 N3 C16 C17 1(3) . .
Ni1 N3 C16 C17 -176.0(15) . .
C13 N3 C16 C16 -178(2) . 2_756
Ni1 N3 C16 C16 5(3) . 2_756
N3 C16 C17 C18 -176.1(17) . .
C16 C16 C17 C18 3(3) 2_756 .
N3 C16 C17 C15 1(3) . .
C16 C16 C17 C15 180(2) 2_756 .
C14 C15 C17 C18 178.5(19) . .
C14 C15 C17 C16 2(3) . .
C16 C17 C18 C18 1(3) . 2_756
C15 C17 C18 C18 -176(2) . 2_756
C30 N4 C19 C20 5(3) . .
Ni2 N4 C19 C20 179.1(18) . .
N4 C19 C20 C21 -2(4) . .
C19 C20 C21 C22 -1(3) . .
C20 C21 C22 C30 2(3) . .
C20 C21 C22 C23 180(2) . .
C30 C22 C23 C24 3(3) . .
C21 C22 C23 C24 -174(2) . .
C22 C23 C24 C25 0(4) . .
C23 C24 C25 C26 179(2) . .
C23 C24 C25 C29 -4(3) . .
C24 C25 C26 C27 179(2) . .
C29 C25 C26 C27 3(3) . .
C25 C26 C27 C28 -3(4) . .
C29 N5 C28 C27 -4(3) . .
Ni2 N5 C28 C27 179.8(17) . .
C26 C27 C28 N5 3(4) . .
C28 N5 C29 C30 178.9(19) . .
Ni2 N5 C29 C30 -4(2) . .
C28 N5 C29 C25 4(3) . .
Ni2 N5 C29 C25 -179.3(15) . .
C26 C25 C29 C30 -177.9(19) . .
C24 C25 C29 C30 5(3) . .
C26 C25 C29 N5 -3(3) . .
C24 C25 C29 N5 179.6(19) . .
C19 N4 C30 C29 -178.2(18) . .
Ni2 N4 C30 C29 6(2) . .
C19 N4 C30 C22 -3(3) . .
Ni2 N4 C30 C22 -178.8(13) . .
N5 C29 C30 N4 -2(3) . .
C25 C29 C30 N4 173.5(18) . .
N5 C29 C30 C22 -176.5(17) . .
C25 C29 C30 C22 -1(3) . .
C21 C22 C30 N4 0(3) . .
C23 C22 C30 N4 -177.4(17) . .
C21 C22 C30 C29 175.0(17) . .
C23 C22 C30 C29 -3(3) . .
C34 N6 C31 C32 -4(3) . .
Ni2 N6 C31 C32 178.5(14) . .
N6 C31 C32 C33 6(3) . .
C31 C32 C33 C35 -7(3) . .
C31 N6 C34 C35 3(3) . .
Ni2 N6 C34 C35 -179.3(16) . .
C31 N6 C34 C34 -177(2) . 2_655
Ni2 N6 C34 C34 1(3) . 2_655
C32 C33 C35 C34 6(3) . .
C32 C33 C35 C36 -180(2) . .
N6 C34 C35 C33 -4(3) . .
C34 C34 C35 C33 176(2) 2_655 .
N6 C34 C35 C36 -178.4(19) . .
C34 C34 C35 C36 1(3) 2_655 .
C33 C35 C36 C36 -176(2) . 2_655
C34 C35 C36 C36 -2(4) . 2_655
