#------------------------------------------------------------------------------
#$Date: 2015-06-14 05:24:05 +0300 (Sun, 14 Jun 2015) $
#$Revision: 139202 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/08/2240834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240834
loop_
_publ_author_name
'Kim, Dae-Woong'
'Kim, Jong Jin'
'Shin, Jong Won'
'Kim, Jin Hong'
'Moon, Dohyun'
_publ_section_title
;
 Crystal structure of
 trans-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ⁴N³,N⁶,N¹⁰,N¹³)bis(thiocyanato-κN)nickel(II)
 from synchrotron data
;
_journal_coeditor_code           GK2635
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              779
_journal_page_last               782
_journal_paper_doi               10.1107/S205698901501110X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (N C S)2 (C16 H38 N6)]'
_chemical_formula_moiety         'C18 H38 N8 Ni S2'
_chemical_formula_sum            'C18 H38 N8 Ni S2'
_chemical_formula_weight         489.39
_chemical_name_systematic
trans-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ⁴N³,N⁶,N¹⁰,N¹³)bis(thiocyanato-κN)nickel(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.66(3)
_cell_angle_beta                 97.99(3)
_cell_angle_gamma                110.04(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6610(17)
_cell_length_b                   12.027(2)
_cell_length_c                   12.560(3)
_cell_measurement_reflns_used    49914
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1205.4(5)
_computing_cell_refinement
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
PAL ADSC Quantum-210 ADX (Arvai & Nielsen, 1983)
;
_computing_data_reduction
;
HKL3000sm (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12812
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.613
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(HKL3000sm SCALEPACK; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+0.7946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                6243
_reflns_number_total             6583
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2635sup1.cf
_cod_data_source_block           I
_cod_database_code               2240834
_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.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1A 0.0000 0.0000 0.5000 0.02295(8) Uani d 1 . .
S S1A -0.39772(6) 0.09973(6) 0.68745(4) 0.05126(15) Uani d 1 . .
N N1A 0.20720(17) 0.11708(13) 0.60541(11) 0.0301(3) Uani d 1 . .
H H1A 0.3083 0.1069 0.5828 0.036 Uiso calc 1 . .
N N2A 0.02319(18) 0.10693(13) 0.37714(12) 0.0321(3) Uani d 1 . .
H H2A 0.1105 0.0955 0.3377 0.039 Uiso calc 1 . .
N N3A 0.2318(2) 0.27979(15) 0.49597(17) 0.0460(4) Uani d 1 . .
N N4A -0.16012(18) 0.07346(14) 0.56843(13) 0.0343(3) Uani d 1 . .
C C1A 0.1944(2) 0.07739(18) 0.71320(14) 0.0373(4) Uani d 1 . .
H H1A1 0.1128 0.1036 0.7459 0.045 Uiso calc 1 . .
H H1A2 0.3042 0.1129 0.7621 0.045 Uiso calc 1 . .
C C2A 0.2242(3) 0.24393(17) 0.60232(18) 0.0426(4) Uani d 1 . .
H H2A1 0.1280 0.2567 0.6285 0.051 Uiso calc 1 . .
H H2A2 0.3269 0.2957 0.6528 0.051 Uiso calc 1 . .
C C3A 0.0780(3) 0.23584(17) 0.41904(19) 0.0431(4) Uani d 1 . .
H H3A1 0.0916 0.2821 0.3571 0.052 Uiso calc 1 . .
H H3A2 -0.0106 0.2499 0.4539 0.052 Uiso calc 1 . .
C C4A -0.1381(2) 0.05792(19) 0.30124(15) 0.0387(4) Uani d 1 . .
H H4A1 -0.1251 0.0872 0.2304 0.046 Uiso calc 1 . .
H H4A2 -0.2223 0.0840 0.3307 0.046 Uiso calc 1 . .
C C5A 0.3770(3) 0.2784(3) 0.4483(3) 0.0632(7) Uani d 1 . .
H H5A1 0.3705 0.3095 0.3778 0.076 Uiso calc 1 . .
H H5A2 0.3693 0.1945 0.4332 0.076 Uiso calc 1 . .
C C6A 0.5445(3) 0.3493(3) 0.5164(4) 0.0870(11) Uani d 1 . .
H H6A1 0.5622 0.3131 0.5829 0.104 Uiso calc 1 A 1
H H6A2 0.5534 0.4327 0.5378 0.104 Uiso calc 1 A 1
C C71A 0.6816(5) 0.3457(6) 0.4395(4) 0.084(2) Uani d 0.63 B 1
H H71A 0.6781 0.2628 0.4233 0.100 Uiso calc 0.63 B 1
H H71B 0.6563 0.3747 0.3701 0.100 Uiso calc 0.63 B 1
C C81A 0.8493(5) 0.4237(4) 0.4995(4) 0.0654(11) Uani d 0.63 B 1
H H81A 0.8483 0.5035 0.5213 0.098 Uiso calc 0.63 B 1
H H81B 0.9324 0.4296 0.4525 0.098 Uiso calc 0.63 B 1
H H81C 0.8780 0.3895 0.5642 0.098 Uiso calc 0.63 B 1
C C72A 0.7095(11) 0.3319(9) 0.5052(9) 0.077(2) Uani d 0.37 B 2
H H72A 0.8005 0.3782 0.5662 0.093 Uiso calc 0.37 B 2
H H72B 0.6971 0.2465 0.4991 0.093 Uiso calc 0.37 B 2
C C82A 0.7346(11) 0.3790(12) 0.4057(7) 0.090(3) Uani d 0.37 B 2
H H82A 0.6498 0.3254 0.3461 0.135 Uiso calc 0.37 B 2
H H82B 0.8460 0.3857 0.3921 0.135 Uiso calc 0.37 B 2
H H82C 0.7255 0.4582 0.4107 0.135 Uiso calc 0.37 B 2
C C9A -0.2607(2) 0.08368(15) 0.61628(13) 0.0304(3) Uani d 1 . .
Ni Ni2B 1.0000 0.5000 0.0000 0.02474(8) Uani d 1 . .
S S1B 0.48562(7) 0.51503(7) -0.18976(6) 0.0654(2) Uani d 1 . .
N N1B 0.90438(18) 0.33335(13) -0.09357(12) 0.0319(3) Uani d 1 . .
H H1B 0.7910 0.3226 -0.1338 0.038 Uiso calc 1 . .
N N2B 0.86585(17) 0.44340(13) 0.12179(11) 0.0293(3) Uani d 1 . .
H H2B 0.7493 0.4404 0.0979 0.035 Uiso calc 1 . .
N N3B 0.7849(2) 0.23013(14) 0.05324(14) 0.0368(3) Uani d 1 . .
N N4B 0.79629(19) 0.53663(16) -0.07763(14) 0.0384(3) Uani d 1 . .
C C1B 1.0161(2) 0.34041(17) -0.17379(16) 0.0395(4) Uani d 1 . .
H H1B1 0.9614 0.2749 -0.2350 0.047 Uiso calc 1 . .
H H1B2 1.1210 0.3322 -0.1394 0.047 Uiso calc 1 . .
C C2B 0.8871(3) 0.23310(16) -0.02905(18) 0.0401(4) Uani d 1 . .
H H2B1 0.8377 0.1568 -0.0789 0.048 Uiso calc 1 . .
H H2B2 0.9997 0.2392 0.0065 0.048 Uiso calc 1 . .
C C3B 0.8572(2) 0.32257(17) 0.14559(15) 0.0363(3) Uani d 1 . .
H H3B1 0.9715 0.3258 0.1735 0.044 Uiso calc 1 . .
H H3B2 0.7904 0.3008 0.2037 0.044 Uiso calc 1 . .
C C4B 0.9457(2) 0.53919(17) 0.21515(14) 0.0366(4) Uani d 1 . .
H H4B1 1.0503 0.5321 0.2515 0.044 Uiso calc 1 . .
H H4B2 0.8700 0.5320 0.2685 0.044 Uiso calc 1 . .
C C5B 0.6079(2) 0.20371(17) 0.00919(15) 0.0366(4) Uani d 1 . .
H H5B1 0.5718 0.1390 -0.0530 0.044 Uiso calc 1 . .
H H5B2 0.5956 0.2756 -0.0184 0.044 Uiso calc 1 . .
C C6B 0.4936(2) 0.16605(17) 0.09165(15) 0.0382(4) Uani d 1 . .
H H6B1 0.5143 0.0997 0.1253 0.046 Uiso calc 1 . .
H H6B2 0.5206 0.2340 0.1498 0.046 Uiso calc 1 . .
C C7B 0.3107(3) 0.12633(19) 0.04111(16) 0.0413(4) Uani d 1 . .
H H7B1 0.2794 0.0511 -0.0089 0.050 Uiso calc 1 . .
H H7B2 0.2932 0.1877 -0.0020 0.050 Uiso calc 1 . .
C C8B 0.1979(3) 0.1066(2) 0.12585(18) 0.0456(4) Uani d 1 . .
H H8B1 0.2212 0.0508 0.1725 0.068 Uiso calc 1 . .
H H8B2 0.0808 0.0734 0.0895 0.068 Uiso calc 1 . .
H H8B3 0.2190 0.1831 0.1701 0.068 Uiso calc 1 . .
C C9B 0.6659(2) 0.52684(14) -0.12328(13) 0.0294(3) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1020 0.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 0.9030 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1A Ni1A N1A 2_556 . 180.00(7)
N1A Ni1A N2A 2_556 2_556 95.00(7)
N1A Ni1A N2A . 2_556 85.00(6)
N1A Ni1A N2A 2_556 . 85.00(6)
N1A Ni1A N2A . . 95.00(6)
N2A Ni1A N2A 2_556 . 180.00(8)
N1A Ni1A N4A 2_556 2_556 91.75(6)
N1A Ni1A N4A . 2_556 88.25(6)
N2A Ni1A N4A 2_556 2_556 92.85(6)
N2A Ni1A N4A . 2_556 87.15(6)
N1A Ni1A N4A 2_556 . 88.25(6)
N1A Ni1A N4A . . 91.75(6)
N2A Ni1A N4A 2_556 . 87.15(6)
N2A Ni1A N4A . . 92.85(6)
N4A Ni1A N4A 2_556 . 180.0
C1A N1A C2A . . 114.56(15)
C1A N1A Ni1A . . 106.14(11)
C2A N1A Ni1A . . 112.51(12)
C1A N1A H1A . . 107.8
C2A N1A H1A . . 107.8
Ni1A N1A H1A . . 107.8
C4A N2A C3A . . 115.13(15)
C4A N2A Ni1A . . 105.93(11)
C3A N2A Ni1A . . 112.70(12)
C4A N2A H2A . . 107.6
C3A N2A H2A . . 107.6
Ni1A N2A H2A . . 107.6
C3A N3A C2A . . 116.46(17)
C3A N3A C5A . . 113.3(2)
C2A N3A C5A . . 116.6(2)
C9A N4A Ni1A . . 161.18(15)
N1A C1A C4A . 2_556 108.32(14)
N1A C1A H1A1 . . 110.0
C4A C1A H1A1 2_556 . 110.0
N1A C1A H1A2 . . 110.0
C4A C1A H1A2 2_556 . 110.0
H1A1 C1A H1A2 . . 108.4
N3A C2A N1A . . 113.64(16)
N3A C2A H2A1 . . 108.8
N1A C2A H2A1 . . 108.8
N3A C2A H2A2 . . 108.8
N1A C2A H2A2 . . 108.8
H2A1 C2A H2A2 . . 107.7
N3A C3A N2A . . 113.85(16)
N3A C3A H3A1 . . 108.8
N2A C3A H3A1 . . 108.8
N3A C3A H3A2 . . 108.8
N2A C3A H3A2 . . 108.8
H3A1 C3A H3A2 . . 107.7
N2A C4A C1A . 2_556 108.23(15)
N2A C4A H4A1 . . 110.1
C1A C4A H4A1 2_556 . 110.1
N2A C4A H4A2 . . 110.1
C1A C4A H4A2 2_556 . 110.1
H4A1 C4A H4A2 . . 108.4
N3A C5A C6A . . 115.5(3)
N3A C5A H5A1 . . 108.4
C6A C5A H5A1 . . 108.4
N3A C5A H5A2 . . 108.4
C6A C5A H5A2 . . 108.4
H5A1 C5A H5A2 . . 107.5
C5A C6A C72A . . 125.6(5)
C5A C6A C71A . . 105.5(3)
C5A C6A H6A1 . . 110.6
C71A C6A H6A1 . . 110.6
C5A C6A H6A2 . . 110.6
C71A C6A H6A2 . . 110.6
H6A1 C6A H6A2 . . 108.8
C81A C71A C6A . . 107.8(4)
C81A C71A H71A . . 110.2
C6A C71A H71A . . 110.2
C81A C71A H71B . . 110.2
C6A C71A H71B . . 110.2
H71A C71A H71B . . 108.5
C71A C81A H81A . . 109.5
C71A C81A H81B . . 109.5
H81A C81A H81B . . 109.5
C71A C81A H81C . . 109.5
H81A C81A H81C . . 109.5
H81B C81A H81C . . 109.5
C82A C72A C6A . . 99.0(7)
C82A C72A H72A . . 112.0
C6A C72A H72A . . 112.0
C82A C72A H72B . . 112.0
C6A C72A H72B . . 112.0
H72A C72A H72B . . 109.6
C72A C82A H82A . . 109.5
C72A C82A H82B . . 109.5
H82A C82A H82B . . 109.5
C72A C82A H82C . . 109.5
H82A C82A H82C . . 109.5
H82B C82A H82C . . 109.5
N4A C9A S1A . . 178.09(16)
N2B Ni2B N2B 2_765 . 180.0
N2B Ni2B N1B 2_765 2_765 93.91(6)
N2B Ni2B N1B . 2_765 86.09(6)
N2B Ni2B N1B 2_765 . 86.09(6)
N2B Ni2B N1B . . 93.91(6)
N1B Ni2B N1B 2_765 . 180.0
N2B Ni2B N4B 2_765 2_765 88.26(6)
N2B Ni2B N4B . 2_765 91.74(6)
N1B Ni2B N4B 2_765 2_765 88.42(7)
N1B Ni2B N4B . 2_765 91.58(7)
N2B Ni2B N4B 2_765 . 91.74(6)
N2B Ni2B N4B . . 88.26(6)
N1B Ni2B N4B 2_765 . 91.58(7)
N1B Ni2B N4B . . 88.42(7)
N4B Ni2B N4B 2_765 . 180.0
C1B N1B C2B . . 114.04(15)
C1B N1B Ni2B . . 104.88(11)
C2B N1B Ni2B . . 113.56(11)
C1B N1B H1B . . 108.0
C2B N1B H1B . . 108.0
Ni2B N1B H1B . . 108.0
C4B N2B C3B . . 114.37(14)
C4B N2B Ni2B . . 104.95(10)
C3B N2B Ni2B . . 112.98(11)
C4B N2B H2B . . 108.1
C3B N2B H2B . . 108.1
Ni2B N2B H2B . . 108.1
C3B N3B C2B . . 115.91(15)
C3B N3B C5B . . 115.92(16)
C2B N3B C5B . . 113.83(16)
C9B N4B Ni2B . . 163.23(16)
N1B C1B C4B . 2_765 108.49(15)
N1B C1B H1B1 . . 110.0
C4B C1B H1B1 2_765 . 110.0
N1B C1B H1B2 . . 110.0
C4B C1B H1B2 2_765 . 110.0
H1B1 C1B H1B2 . . 108.4
N3B C2B N1B . . 113.94(15)
N3B C2B H2B1 . . 108.8
N1B C2B H2B1 . . 108.8
N3B C2B H2B2 . . 108.8
N1B C2B H2B2 . . 108.8
H2B1 C2B H2B2 . . 107.7
N3B C3B N2B . . 114.19(14)
N3B C3B H3B1 . . 108.7
N2B C3B H3B1 . . 108.7
N3B C3B H3B2 . . 108.7
N2B C3B H3B2 . . 108.7
H3B1 C3B H3B2 . . 107.6
N2B C4B C1B . 2_765 108.66(15)
N2B C4B H4B1 . . 110.0
C1B C4B H4B1 2_765 . 110.0
N2B C4B H4B2 . . 110.0
C1B C4B H4B2 2_765 . 110.0
H4B1 C4B H4B2 . . 108.3
N3B C5B C6B . . 113.59(16)
N3B C5B H5B1 . . 108.8
C6B C5B H5B1 . . 108.8
N3B C5B H5B2 . . 108.8
C6B C5B H5B2 . . 108.8
H5B1 C5B H5B2 . . 107.7
C7B C6B C5B . . 112.38(16)
C7B C6B H6B1 . . 109.1
C5B C6B H6B1 . . 109.1
C7B C6B H6B2 . . 109.1
C5B C6B H6B2 . . 109.1
H6B1 C6B H6B2 . . 107.9
C6B C7B C8B . . 112.29(17)
C6B C7B H7B1 . . 109.1
C8B C7B H7B1 . . 109.1
C6B C7B H7B2 . . 109.1
C8B C7B H7B2 . . 109.1
H7B1 C7B H7B2 . . 107.9
C7B C8B H8B1 . . 109.5
C7B C8B H8B2 . . 109.5
H8B1 C8B H8B2 . . 109.5
C7B C8B H8B3 . . 109.5
H8B1 C8B H8B3 . . 109.5
H8B2 C8B H8B3 . . 109.5
N4B C9B S1B . . 178.44(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1A N1A 2_556 2.0640(17)
Ni1A N1A . 2.0640(17)
Ni1A N2A 2_556 2.0754(15)
Ni1A N2A . 2.0754(15)
Ni1A N4A 2_556 2.1190(15)
Ni1A N4A . 2.1190(15)
S1A C9A . 1.6339(17)
N1A C1A . 1.478(2)
N1A C2A . 1.486(2)
N1A H1A . 1.0000
N2A C4A . 1.477(2)
N2A C3A . 1.483(3)
N2A H2A . 1.0000
N3A C3A . 1.436(3)
N3A C2A . 1.440(3)
N3A C5A . 1.470(3)
N4A C9A . 1.158(2)
C1A C4A 2_556 1.517(3)
C1A H1A1 . 0.9900
C1A H1A2 . 0.9900
C2A H2A1 . 0.9900
C2A H2A2 . 0.9900
C3A H3A1 . 0.9900
C3A H3A2 . 0.9900
C4A C1A 2_556 1.517(3)
C4A H4A1 . 0.9900
C4A H4A2 . 0.9900
C5A C6A . 1.501(4)
C5A H5A1 . 0.9900
C5A H5A2 . 0.9900
C6A C72A . 1.537(9)
C6A C71A . 1.641(6)
C6A H6A1 . 0.9900
C6A H6A2 . 0.9900
C71A C81A . 1.485(5)
C71A H71A . 0.9900
C71A H71B . 0.9900
C81A H81A . 0.9800
C81A H81B . 0.9800
C81A H81C . 0.9800
C72A C82A . 1.427(12)
C72A H72A . 0.9900
C72A H72B . 0.9900
C82A H82A . 0.9800
C82A H82B . 0.9800
C82A H82C . 0.9800
Ni2B N2B 2_765 2.0675(15)
Ni2B N2B . 2.0675(15)
Ni2B N1B 2_765 2.0719(16)
Ni2B N1B . 2.0719(16)
Ni2B N4B 2_765 2.0933(16)
Ni2B N4B . 2.0933(16)
S1B C9B . 1.6190(18)
N1B C1B . 1.479(2)
N1B C2B . 1.484(2)
N1B H1B . 1.0000
N2B C4B . 1.480(2)
N2B C3B . 1.486(2)
N2B H2B . 1.0000
N3B C3B . 1.444(3)
N3B C2B . 1.446(2)
N3B C5B . 1.469(3)
N4B C9B . 1.156(2)
C1B C4B 2_765 1.523(3)
C1B H1B1 . 0.9900
C1B H1B2 . 0.9900
C2B H2B1 . 0.9900
C2B H2B2 . 0.9900
C3B H3B1 . 0.9900
C3B H3B2 . 0.9900
C4B C1B 2_765 1.522(3)
C4B H4B1 . 0.9900
C4B H4B2 . 0.9900
C5B C6B . 1.520(3)
C5B H5B1 . 0.9900
C5B H5B2 . 0.9900
C6B C7B . 1.514(3)
C6B H6B1 . 0.9900
C6B H6B2 . 0.9900
C7B C8B . 1.522(3)
C7B H7B1 . 0.9900
C7B H7B2 . 0.9900
C8B H8B1 . 0.9800
C8B H8B2 . 0.9800
C8B H8B3 . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1A S1A 1_655 1.00 2.73 3.5154(17) 135.6
N2B H2B S1B 2_665 1.00 2.66 3.4556(17) 137.0
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_site_symmetry_4
_geom_torsion
C2A N1A C1A C4A 2_556 167.05(14)
Ni1A N1A C1A C4A 2_556 42.27(15)
C3A N3A C2A N1A . 73.7(2)
C5A N3A C2A N1A . -64.4(2)
C1A N1A C2A N3A . -178.39(15)
Ni1A N1A C2A N3A . -57.03(18)
C2A N3A C3A N2A . -73.1(2)
C5A N3A C3A N2A . 66.4(2)
C4A N2A C3A N3A . 177.61(16)
Ni1A N2A C3A N3A . 55.96(19)
C3A N2A C4A C1A 2_556 -167.20(15)
Ni1A N2A C4A C1A 2_556 -41.95(15)
C3A N3A C5A C6A . 166.0(2)
C2A N3A C5A C6A . -54.7(3)
N3A C5A C6A C72A . 159.1(5)
N3A C5A C6A C71A . -173.6(3)
C5A C6A C71A C81A . 175.0(4)
C5A C6A C72A C82A . 71.8(8)
C2B N1B C1B C4B 2_765 -167.20(15)
Ni2B N1B C1B C4B 2_765 -42.36(16)
C3B N3B C2B N1B . -71.3(2)
C5B N3B C2B N1B . 66.9(2)
C1B N1B C2B N3B . 176.89(15)
Ni2B N1B C2B N3B . 56.80(19)
C2B N3B C3B N2B . 72.1(2)
C5B N3B C3B N2B . -65.2(2)
C4B N2B C3B N3B . -177.77(14)
Ni2B N2B C3B N3B . -57.79(17)
C3B N2B C4B C1B 2_765 166.62(14)
Ni2B N2B C4B C1B 2_765 42.25(15)
C3B N3B C5B C6B . -58.2(2)
C2B N3B C5B C6B . 163.62(16)
N3B C5B C6B C7B . -173.67(16)
C5B C6B C7B C8B . -171.39(18)

_cod_database_fobs_code 2240834
