#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006573.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_7006573
loop_
_publ_author_name
'Christensen, Aase'
'Mayer, Christoph'
'Jensen, Frank'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Controlled formation and topologies of thiophenolate-based
 macrocycles: rings, cylinders and bowls.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              108
_journal_page_last               120
_journal_paper_doi               10.1039/b512068c
_journal_year                    2006
_chemical_formula_moiety
;
C30 H38 N4 Ni2 S2 2+, 2(Cl O4 -), 0.67(C H4 O)
;
_chemical_formula_sum            'C30.67 H40.67 Cl2 N4 Ni2 O8.67 S2'
_chemical_formula_weight         856.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.805(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.071(3)
_cell_length_b                   13.6690(18)
_cell_length_c                   40.076(6)
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.79
_cell_measurement_theta_min      2.98
_cell_volume                     10677(3)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-8 (Bruker-Nonius, 2003)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26785
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Sheldrick, 2003)
Ratio of minimum to maximum apparent transmission: 0.792885
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9431
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5301
_reflns_number_total             9431
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b512068c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7006573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.42239(3) 0.70386(5) 0.228188(16) 0.02696(17) Uani 1 1 d . . .
S11 S 0.47769(6) 0.67133(9) 0.28034(3) 0.0279(3) Uani 1 1 d . . .
N11 N 0.33952(19) 0.7360(3) 0.24211(11) 0.0279(10) Uani 1 1 d . . .
N12 N 0.3862(2) 0.7309(3) 0.18016(11) 0.0287(10) Uani 1 1 d . . .
C11 C 0.4612(2) 0.7737(3) 0.30400(13) 0.0262(11) Uani 1 1 d . . .
C12 C 0.5116(2) 0.8115(3) 0.33064(12) 0.0254(11) Uani 1 1 d . . .
C13 C 0.4950(2) 0.8869(3) 0.35125(13) 0.0270(12) Uani 1 1 d . . .
H13A H 0.5300 0.9125 0.3694 0.032 Uiso 1 1 calc R . .
C14 C 0.4290(2) 0.9248(4) 0.34575(12) 0.0272(12) Uani 1 1 d . . .
C15 C 0.3793(3) 0.8843(4) 0.31901(13) 0.0284(12) Uani 1 1 d . . .
H15A H 0.3335 0.9076 0.3151 0.034 Uiso 1 1 calc R . .
C16 C 0.3944(2) 0.8107(4) 0.29778(12) 0.0260(11) Uani 1 1 d . . .
C17 C 0.3366(2) 0.7763(4) 0.27057(13) 0.0293(12) Uani 1 1 d . . .
H17A H 0.2922 0.7849 0.2745 0.035 Uiso 1 1 calc R . .
C18 C 0.2728(2) 0.7073(4) 0.21928(13) 0.0337(13) Uani 1 1 d . . .
H18A H 0.2352 0.7352 0.2284 0.040 Uiso 1 1 calc R . .
H18B H 0.2685 0.6352 0.2194 0.040 Uiso 1 1 calc R . .
C19 C 0.2649(3) 0.7416(4) 0.18277(13) 0.0335(13) Uani 1 1 d . . .
H19A H 0.2705 0.8136 0.1828 0.040 Uiso 1 1 calc R . .
H19B H 0.2178 0.7263 0.1695 0.040 Uiso 1 1 calc R . .
C110 C 0.3158(2) 0.6956(4) 0.16491(14) 0.0333(13) Uani 1 1 d . . .
H11A H 0.3144 0.6236 0.1671 0.040 Uiso 1 1 calc R . .
H11B H 0.3030 0.7123 0.1402 0.040 Uiso 1 1 calc R . .
C111 C 0.4126(2) 1.0084(4) 0.36802(13) 0.0314(12) Uani 1 1 d . . .
C112 C 0.4444(3) 1.1029(4) 0.35824(16) 0.0454(15) Uani 1 1 d . . .
H11C H 0.4941 1.0944 0.3619 0.068 Uiso 1 1 calc R . .
H11D H 0.4351 1.1568 0.3726 0.068 Uiso 1 1 calc R . .
H11E H 0.4244 1.1180 0.3340 0.068 Uiso 1 1 calc R . .
C113 C 0.3350(3) 1.0238(5) 0.36230(17) 0.0492(16) Uani 1 1 d . . .
H11F H 0.3139 0.9641 0.3686 0.074 Uiso 1 1 calc R . .
H11G H 0.3152 1.0390 0.3381 0.074 Uiso 1 1 calc R . .
H11H H 0.3263 1.0782 0.3766 0.074 Uiso 1 1 calc R . .
C114 C 0.4427(3) 0.9861(4) 0.40606(15) 0.0443(15) Uani 1 1 d . . .
H11I H 0.4220 0.9260 0.4124 0.066 Uiso 1 1 calc R . .
H11J H 0.4328 1.0406 0.4200 0.066 Uiso 1 1 calc R . .
H11K H 0.4924 0.9775 0.4101 0.066 Uiso 1 1 calc R . .
C115 C 0.4176(3) 0.7740(4) 0.15969(13) 0.0288(12) Uani 1 1 d . . .
H11L H 0.3930 0.7824 0.1365 0.035 Uiso 1 1 calc R . .
Ni2 Ni 0.46432(3) 0.51280(5) 0.382745(16) 0.02698(17) Uani 1 1 d . . .
S21 S 0.47916(6) 0.54777(9) 0.43679(3) 0.0291(3) Uani 1 1 d . . .
N21 N 0.5054(2) 0.3852(3) 0.39222(11) 0.0293(10) Uani 1 1 d . . .
N22 N 0.4394(2) 0.4942(3) 0.33416(10) 0.0266(9) Uani 1 1 d . . .
C21 C 0.4477(3) 0.4433(4) 0.45389(13) 0.0315(12) Uani 1 1 d . . .
C22 C 0.4093(3) 0.4529(4) 0.47880(13) 0.0313(12) Uani 1 1 d . . .
C23 C 0.3936(3) 0.3700(4) 0.49537(14) 0.0360(13) Uani 1 1 d . . .
H23A H 0.3676 0.3772 0.5122 0.043 Uiso 1 1 calc R . .
C24 C 0.4145(3) 0.2765(4) 0.48837(14) 0.0400(14) Uani 1 1 d . A .
C25 C 0.4498(3) 0.2699(4) 0.46262(14) 0.0416(15) Uani 1 1 d . . .
H25A H 0.4634 0.2069 0.4566 0.050 Uiso 1 1 calc R . .
C26 C 0.4665(3) 0.3512(4) 0.44506(13) 0.0332(13) Uani 1 1 d . . .
C27 C 0.5024(3) 0.3316(4) 0.41788(14) 0.0373(14) Uani 1 1 d . . .
H27A H 0.5264 0.2712 0.4196 0.045 Uiso 1 1 calc R . .
C28 C 0.5468(3) 0.3480(4) 0.36928(14) 0.0395(14) Uani 1 1 d . . .
H28A H 0.5624 0.2809 0.3764 0.047 Uiso 1 1 calc R . .
H28B H 0.5880 0.3896 0.3716 0.047 Uiso 1 1 calc R . .
C29 C 0.5080(3) 0.3464(4) 0.33224(14) 0.0367(13) Uani 1 1 d . . .
H29A H 0.4651 0.3086 0.3301 0.044 Uiso 1 1 calc R . .
H29B H 0.5360 0.3126 0.3185 0.044 Uiso 1 1 calc R . .
C210 C 0.4905(3) 0.4477(4) 0.31784(14) 0.0334(13) Uani 1 1 d . . .
H21A H 0.5326 0.4881 0.3221 0.040 Uiso 1 1 calc R . .
H21B H 0.4715 0.4436 0.2927 0.040 Uiso 1 1 calc R . .
C211 C 0.3997(3) 0.1868(4) 0.50836(13) 0.0464(15) Uani 1 1 d D . .
C212 C 0.4336(4) 0.2065(7) 0.54716(19) 0.038(2) Uiso 0.60 1 d PD A 1
H21C H 0.4726 0.2510 0.5490 0.058 Uiso 0.60 1 calc PR A 1
H21D H 0.4496 0.1446 0.5586 0.058 Uiso 0.60 1 calc PR A 1
H21E H 0.3998 0.2363 0.5581 0.058 Uiso 0.60 1 calc PR A 1
C213 C 0.3217(4) 0.1819(9) 0.5058(3) 0.069(3) Uiso 0.60 1 d PD A 1
H21F H 0.2974 0.1701 0.4819 0.103 Uiso 0.60 1 calc PR A 1
H21G H 0.3063 0.2439 0.5136 0.103 Uiso 0.60 1 calc PR A 1
H21H H 0.3121 0.1285 0.5203 0.103 Uiso 0.60 1 calc PR A 1
C214 C 0.4254(7) 0.0910(9) 0.4982(3) 0.097(5) Uiso 0.60 1 d PD A 1
H21I H 0.4047 0.0782 0.4739 0.145 Uiso 0.60 1 calc PR A 1
H21J H 0.4129 0.0385 0.5122 0.145 Uiso 0.60 1 calc PR A 1
H21K H 0.4754 0.0936 0.5019 0.145 Uiso 0.60 1 calc PR A 1
C222 C 0.3423(7) 0.1299(12) 0.4831(4) 0.074(5) Uiso 0.40 1 d PD A 2
H22A H 0.3442 0.1447 0.4594 0.111 Uiso 0.40 1 calc PR A 2
H22B H 0.2975 0.1494 0.4867 0.111 Uiso 0.40 1 calc PR A 2
H22C H 0.3488 0.0595 0.4873 0.111 Uiso 0.40 1 calc PR A 2
C223 C 0.3793(9) 0.2051(15) 0.5412(4) 0.093(7) Uiso 0.40 1 d PD A 2
H22D H 0.3291 0.2046 0.5369 0.139 Uiso 0.40 1 calc PR A 2
H22E H 0.3968 0.2690 0.5504 0.139 Uiso 0.40 1 calc PR A 2
H22F H 0.3985 0.1538 0.5578 0.139 Uiso 0.40 1 calc PR A 2
C224 C 0.4639(6) 0.1204(12) 0.5142(4) 0.070(5) Uiso 0.40 1 d PD A 2
H22G H 0.4650 0.0871 0.4927 0.105 Uiso 0.40 1 calc PR A 2
H22H H 0.4620 0.0716 0.5318 0.105 Uiso 0.40 1 calc PR A 2
H22I H 0.5053 0.1604 0.5217 0.105 Uiso 0.40 1 calc PR A 2
C215 C 0.3822(2) 0.5192(4) 0.31402(13) 0.0280(12) Uani 1 1 d . . .
H21L H 0.3763 0.5029 0.2905 0.034 Uiso 1 1 calc R . .
Ni3 Ni 0.39531(3) 0.65030(5) 0.428686(15) 0.02620(17) Uani 1 1 d . . .
S31 S 0.41694(6) 0.65703(9) 0.37802(3) 0.0263(3) Uani 1 1 d . . .
N31 N 0.3229(2) 0.7455(3) 0.41591(10) 0.0272(10) Uani 1 1 d . . .
N32 N 0.3815(2) 0.6299(3) 0.47419(10) 0.0285(10) Uani 1 1 d . . .
C31 C 0.3338(2) 0.6326(3) 0.35179(12) 0.0252(11) Uani 1 1 d . . .
C32 C 0.3252(2) 0.5702(4) 0.32334(12) 0.0271(12) Uani 1 1 d . . .
C33 C 0.2600(2) 0.5567(4) 0.30198(12) 0.0259(11) Uani 1 1 d . . .
H33A H 0.2552 0.5158 0.2824 0.031 Uiso 1 1 calc R . .
C34 C 0.2018(2) 0.6010(4) 0.30830(13) 0.0280(12) Uani 1 1 d . . .
C35 C 0.2115(2) 0.6645(4) 0.33589(12) 0.0265(11) Uani 1 1 d . . .
H35A H 0.1729 0.6984 0.3400 0.032 Uiso 1 1 calc R . .
C36 C 0.2762(2) 0.6810(3) 0.35813(12) 0.0257(11) Uani 1 1 d . . .
C37 C 0.2793(2) 0.7472(4) 0.38674(13) 0.0278(12) Uani 1 1 d . . .
H37A H 0.2454 0.7971 0.3835 0.033 Uiso 1 1 calc R . .
C38 C 0.3169(3) 0.8206(4) 0.44113(13) 0.0299(12) Uani 1 1 d . . .
H38A H 0.2781 0.8646 0.4311 0.036 Uiso 1 1 calc R . .
H38B H 0.3594 0.8604 0.4467 0.036 Uiso 1 1 calc R . .
C309 C 0.3056(3) 0.7752(4) 0.47370(14) 0.0382(14) Uani 1 1 d . . .
H30A H 0.2956 0.8279 0.4888 0.046 Uiso 1 1 calc R . .
H30B H 0.2648 0.7322 0.4677 0.046 Uiso 1 1 calc R . .
C310 C 0.3656(3) 0.7164(4) 0.49341(14) 0.0375(13) Uani 1 1 d . . .
H31A H 0.4065 0.7591 0.4993 0.045 Uiso 1 1 calc R . .
H31B H 0.3557 0.6939 0.5152 0.045 Uiso 1 1 calc R . .
C311 C 0.1309(2) 0.5758(4) 0.28564(13) 0.0308(12) Uani 1 1 d . . .
C312 C 0.1289(3) 0.5899(5) 0.24710(14) 0.0406(14) Uani 1 1 d . . .
H31C H 0.1379 0.6586 0.2428 0.061 Uiso 1 1 calc R . .
H31D H 0.0835 0.5715 0.2332 0.061 Uiso 1 1 calc R . .
H31E H 0.1639 0.5485 0.2409 0.061 Uiso 1 1 calc R . .
C313 C 0.1164(3) 0.4693(4) 0.29198(18) 0.0543(17) Uani 1 1 d . . .
H31F H 0.1177 0.4598 0.3164 0.081 Uiso 1 1 calc R . .
H31G H 0.1513 0.4279 0.2856 0.081 Uiso 1 1 calc R . .
H31H H 0.0710 0.4514 0.2781 0.081 Uiso 1 1 calc R . .
C314 C 0.0755(3) 0.6390(5) 0.29473(15) 0.0438(15) Uani 1 1 d . . .
H31I H 0.0764 0.6306 0.3191 0.066 Uiso 1 1 calc R . .
H31J H 0.0306 0.6192 0.2808 0.066 Uiso 1 1 calc R . .
H31K H 0.0839 0.7078 0.2902 0.066 Uiso 1 1 calc R . .
C315 C 0.3876(3) 0.5469(4) 0.49004(13) 0.0324(12) Uani 1 1 d . . .
H31L H 0.3767 0.5470 0.5118 0.039 Uiso 1 1 calc R . .
Cl1 Cl 0.33893(7) 0.42191(9) 0.21986(3) 0.0367(3) Uani 1 1 d . . .
O1A O 0.2748(2) 0.4562(4) 0.22522(13) 0.0684(13) Uani 1 1 d . . .
O1B O 0.3635(3) 0.3479(4) 0.24436(14) 0.0927(18) Uani 1 1 d . . .
O1C O 0.3855(2) 0.5015(3) 0.22478(13) 0.0624(12) Uani 1 1 d . . .
O1D O 0.3291(3) 0.3823(4) 0.18672(12) 0.0795(16) Uani 1 1 d . . .
Cl2 Cl 0.14378(7) 0.59776(11) 0.42870(4) 0.0433(4) Uani 1 1 d . . .
O2A O 0.2047(2) 0.5644(3) 0.45168(12) 0.0683(14) Uani 1 1 d . . .
O2B O 0.0907(2) 0.6115(3) 0.44633(12) 0.0641(13) Uani 1 1 d . . .
O2C O 0.1215(2) 0.5277(5) 0.40225(15) 0.100(2) Uani 1 1 d . . .
O2D O 0.1566(2) 0.6883(4) 0.41486(15) 0.0871(18) Uani 1 1 d . . .
Cl3 Cl 0.66197(8) 0.55167(12) 0.41025(4) 0.0501(4) Uani 1 1 d . . .
O3A O 0.7000(4) 0.6363(5) 0.42219(19) 0.133(3) Uani 1 1 d . . .
O3B O 0.6479(3) 0.4921(5) 0.43603(14) 0.100(2) Uani 1 1 d . . .
O3C O 0.6983(3) 0.4958(4) 0.39075(13) 0.0783(15) Uani 1 1 d . . .
O3D O 0.5985(2) 0.5830(3) 0.38817(12) 0.0621(13) Uani 1 1 d . . .
O1S O 0.2159(4) 0.4096(6) 0.3771(2) 0.0573(16) Uiso 0.50 1 d PD B 1
H1S H 0.2264 0.4513 0.3638 0.086 Uiso 0.50 1 d PR B 1
C1S C 0.2770(6) 0.3832(11) 0.4035(3) 0.0573(16) Uiso 0.50 1 d PD B 1
H1S1 H 0.3177 0.4138 0.3985 0.086 Uiso 0.50 1 d PR B 1
H1S2 H 0.2826 0.3120 0.4041 0.086 Uiso 0.50 1 d PR B 1
H1S3 H 0.2716 0.4061 0.4259 0.086 Uiso 0.50 1 d PR B 1
O2S O 0.2980(7) 0.5024(10) 0.4133(4) 0.0573(16) Uiso 0.30 1 d PD C 2
H2S H 0.2615 0.5331 0.4128 0.086 Uiso 0.30 1 d PR C 2
C2S C 0.2821(12) 0.4169(13) 0.3936(6) 0.0573(16) Uiso 0.30 1 d PD C 2
H2S1 H 0.2448 0.4312 0.3735 0.086 Uiso 0.30 1 d PR C 2
H2S2 H 0.2676 0.3651 0.4073 0.086 Uiso 0.30 1 d PR C 2
H2S3 H 0.3226 0.3952 0.3860 0.086 Uiso 0.30 1 d PR C 2
O3S O 0.3560(10) 0.2900(16) 0.3835(5) 0.0573(16) Uiso 0.20 1 d PD D 3
H3S H 0.3669 0.3318 0.3704 0.086 Uiso 0.20 1 d PR D 3
C3S C 0.3065(15) 0.333(2) 0.4006(8) 0.0573(16) Uiso 0.20 1 d PD D 3
H3S1 H 0.3023 0.4029 0.3949 0.086 Uiso 0.20 1 d PR D 3
H3S2 H 0.3220 0.3252 0.4255 0.086 Uiso 0.20 1 d PR D 3
H3S3 H 0.2618 0.3013 0.3924 0.086 Uiso 0.20 1 d PR D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N12 Ni1 N11 95.77(17) . . ?
N12 Ni1 S11 91.37(13) . 2_655 ?
N11 Ni1 S11 172.32(13) . 2_655 ?
N12 Ni1 S11 171.48(13) . . ?
N11 Ni1 S11 92.65(13) . . ?
S11 Ni1 S11 80.16(6) 2_655 . ?
C11 S11 Ni1 102.83(16) . 2_655 ?
C11 S11 Ni1 103.70(16) . . ?
Ni1 S11 Ni1 94.95(6) 2_655 . ?
C17 N11 C18 115.9(4) . . ?
C17 N11 Ni1 125.6(3) . . ?
C18 N11 Ni1 118.4(3) . . ?
C115 N12 C110 116.7(4) . . ?
C115 N12 Ni1 126.9(3) . . ?
C110 N12 Ni1 116.5(3) . . ?
C12 C11 C16 119.7(5) . . ?
C12 C11 S11 120.9(4) . . ?
C16 C11 S11 119.1(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 C115 123.7(5) . 2_655 ?
C13 C12 C115 116.6(4) . 2_655 ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 117.0(5) . . ?
C13 C14 C111 121.0(4) . . ?
C15 C14 C111 122.0(4) . . ?
C14 C15 C16 122.4(5) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 C17 115.9(4) . . ?
C11 C16 C17 124.8(5) . . ?
N11 C17 C16 127.2(5) . . ?
N11 C17 H17A 116.4 . . ?
C16 C17 H17A 116.4 . . ?
N11 C18 C19 112.7(4) . . ?
N11 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N11 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C110 113.7(4) . . ?
C18 C19 H19A 108.8 . . ?
C110 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C110 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N12 C110 C19 110.8(4) . . ?
N12 C110 H11A 109.5 . . ?
C19 C110 H11A 109.5 . . ?
N12 C110 H11B 109.5 . . ?
C19 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
C114 C111 C112 109.4(4) . . ?
C114 C111 C113 108.8(5) . . ?
C112 C111 C113 108.4(5) . . ?
C114 C111 C14 110.1(4) . . ?
C112 C111 C14 108.6(4) . . ?
C113 C111 C14 111.5(4) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
C111 C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C111 C114 H11K 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
N12 C115 C12 125.3(5) . 2_655 ?
N12 C115 H11L 117.3 . . ?
C12 C115 H11L 117.3 2_655 . ?
N22 Ni2 N21 94.34(17) . . ?
N22 Ni2 S21 171.44(13) . . ?
N21 Ni2 S21 93.01(13) . . ?
N22 Ni2 S31 91.69(12) . . ?
N21 Ni2 S31 173.57(13) . . ?
S21 Ni2 S31 80.81(5) . . ?
C21 S21 Ni3 104.21(18) . . ?
C21 S21 Ni2 103.47(18) . . ?
Ni3 S21 Ni2 94.40(5) . . ?
C27 N21 C28 116.7(4) . . ?
C27 N21 Ni2 125.3(4) . . ?
C28 N21 Ni2 118.0(3) . . ?
C215 N22 C210 116.5(4) . . ?
C215 N22 Ni2 125.7(4) . . ?
C210 N22 Ni2 117.8(3) . . ?
C26 C21 C22 119.7(5) . . ?
C26 C21 S21 119.5(4) . . ?
C22 C21 S21 120.6(4) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 C315 116.9(5) . . ?
C21 C22 C315 123.7(5) . . ?
C22 C23 C24 122.6(5) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C25 C24 C23 116.2(5) . . ?
C25 C24 C211 122.2(5) . . ?
C23 C24 C211 121.6(5) . . ?
C24 C25 C26 123.2(5) . . ?
C24 C25 H25A 118.4 . . ?
C26 C25 H25A 118.4 . . ?
C21 C26 C25 118.8(5) . . ?
C21 C26 C27 124.6(5) . . ?
C25 C26 C27 116.5(5) . . ?
N21 C27 C26 128.3(5) . . ?
N21 C27 H27A 115.8 . . ?
C26 C27 H27A 115.8 . . ?
N21 C28 C29 112.7(4) . . ?
N21 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
N21 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C210 112.5(5) . . ?
C28 C29 H29A 109.1 . . ?
C210 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C210 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N22 C210 C29 110.3(4) . . ?
N22 C210 H21A 109.6 . . ?
C29 C210 H21A 109.6 . . ?
N22 C210 H21B 109.6 . . ?
C29 C210 H21B 109.6 . . ?
H21A C210 H21B 108.1 . . ?
C223 C211 C24 117.1(9) . . ?
C214 C211 C24 115.9(7) . . ?
C214 C211 C213 110.7(6) . . ?
C24 C211 C213 108.6(6) . . ?
C223 C211 C224 111.1(7) . . ?
C24 C211 C224 106.9(8) . . ?
C223 C211 C222 110.0(7) . . ?
C24 C211 C222 105.5(8) . . ?
C224 C211 C222 105.5(7) . . ?
C214 C211 C212 108.9(6) . . ?
C24 C211 C212 106.8(5) . . ?
C213 C211 C212 105.4(5) . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C211 C213 H21F 109.5 . . ?
C211 C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
C211 C213 H21H 109.5 . . ?
H21F C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C211 C214 H21I 109.5 . . ?
C211 C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C211 C214 H21K 109.5 . . ?
H21I C214 H21K 109.5 . . ?
H21J C214 H21K 109.5 . . ?
C211 C222 H22A 109.5 . . ?
C211 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C211 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C211 C223 H22D 109.5 . . ?
C211 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C211 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C211 C224 H22G 109.5 . . ?
C211 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C211 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N22 C215 C32 127.2(5) . . ?
N22 C215 H21L 116.4 . . ?
C32 C215 H21L 116.4 . . ?
N31 Ni3 N32 94.53(17) . . ?
N31 Ni3 S21 172.75(13) . . ?
N32 Ni3 S21 92.69(13) . . ?
N31 Ni3 S31 91.68(13) . . ?
N32 Ni3 S31 173.38(13) . . ?
S21 Ni3 S31 81.13(5) . . ?
C31 S31 Ni2 102.14(17) . . ?
C31 S31 Ni3 100.11(17) . . ?
Ni2 S31 Ni3 93.48(5) . . ?
C37 N31 C38 117.8(4) . . ?
C37 N31 Ni3 124.2(3) . . ?
C38 N31 Ni3 118.0(3) . . ?
C315 N32 C310 116.8(4) . . ?
C315 N32 Ni3 125.0(4) . . ?
C310 N32 Ni3 118.2(3) . . ?
C32 C31 C36 119.1(4) . . ?
C32 C31 S31 120.7(4) . . ?
C36 C31 S31 120.0(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 C215 117.2(4) . . ?
C31 C32 C215 123.1(4) . . ?
C34 C33 C32 122.4(5) . . ?
C34 C33 H33A 118.8 . . ?
C32 C33 H33A 118.8 . . ?
C35 C34 C33 117.1(4) . . ?
C35 C34 C311 123.2(4) . . ?
C33 C34 C311 119.7(4) . . ?
C34 C35 C36 122.6(4) . . ?
C34 C35 H35A 118.7 . . ?
C36 C35 H35A 118.7 . . ?
C31 C36 C35 119.0(4) . . ?
C31 C36 C37 123.7(4) . . ?
C35 C36 C37 117.3(4) . . ?
N31 C37 C36 126.9(4) . . ?
N31 C37 H37A 116.6 . . ?
C36 C37 H37A 116.6 . . ?
N31 C38 C309 111.2(4) . . ?
N31 C38 H38A 109.4 . . ?
C309 C38 H38A 109.4 . . ?
N31 C38 H38B 109.4 . . ?
C309 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C310 C309 C38 113.9(4) . . ?
C310 C309 H30A 108.8 . . ?
C38 C309 H30A 108.8 . . ?
C310 C309 H30B 108.8 . . ?
C38 C309 H30B 108.8 . . ?
H30A C309 H30B 107.7 . . ?
N32 C310 C309 113.4(4) . . ?
N32 C310 H31A 108.9 . . ?
C309 C310 H31A 108.9 . . ?
N32 C310 H31B 108.9 . . ?
C309 C310 H31B 108.9 . . ?
H31A C310 H31B 107.7 . . ?
C314 C311 C313 109.0(5) . . ?
C314 C311 C34 111.0(4) . . ?
C313 C311 C34 107.7(4) . . ?
C314 C311 C312 108.8(4) . . ?
C313 C311 C312 109.0(5) . . ?
C34 C311 C312 111.3(4) . . ?
C311 C312 H31C 109.5 . . ?
C311 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C311 C313 H31F 109.5 . . ?
C311 C313 H31G 109.5 . . ?
H31F C313 H31G 109.5 . . ?
C311 C313 H31H 109.5 . . ?
H31F C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C311 C314 H31I 109.5 . . ?
C311 C314 H31J 109.5 . . ?
H31I C314 H31J 109.5 . . ?
C311 C314 H31K 109.5 . . ?
H31I C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
N32 C315 C22 128.4(5) . . ?
N32 C315 H31L 115.8 . . ?
C22 C315 H31L 115.8 . . ?
O1D Cl1 O1B 109.2(3) . . ?
O1D Cl1 O1C 111.5(3) . . ?
O1B Cl1 O1C 110.1(3) . . ?
O1D Cl1 O1A 109.8(3) . . ?
O1B Cl1 O1A 107.8(4) . . ?
O1C Cl1 O1A 108.3(3) . . ?
O2D Cl2 O2A 109.2(3) . . ?
O2D Cl2 O2C 110.8(4) . . ?
O2A Cl2 O2C 109.7(3) . . ?
O2D Cl2 O2B 108.0(3) . . ?
O2A Cl2 O2B 110.5(3) . . ?
O2C Cl2 O2B 108.6(3) . . ?
O3B Cl3 O3A 114.7(5) . . ?
O3B Cl3 O3C 108.4(4) . . ?
O3A Cl3 O3C 108.9(4) . . ?
O3B Cl3 O3D 108.9(3) . . ?
O3A Cl3 O3D 107.2(4) . . ?
O3C Cl3 O3D 108.6(3) . . ?
C1S O1S H1S 109.3 . . ?
O1S C1S H1S1 110.0 . . ?
O1S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.0 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 108.8 . . ?
O2S C2S H2S1 108.9 . . ?
O2S C2S H2S2 110.2 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.4 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 109.1 . . ?
O3S C3S H3S1 108.3 . . ?
O3S C3S H3S2 110.3 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.7 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N12 1.924(4) . ?
Ni1 N11 1.927(4) . ?
Ni1 S11 2.1597(14) 2_655 ?
Ni1 S11 2.1659(14) . ?
S11 C11 1.766(5) . ?
S11 Ni1 2.1597(14) 2_655 ?
N11 C17 1.280(6) . ?
N11 C18 1.484(6) . ?
N12 C115 1.289(6) . ?
N12 C110 1.480(6) . ?
C11 C12 1.384(7) . ?
C11 C16 1.398(7) . ?
C12 C13 1.409(7) . ?
C12 C115 1.474(7) 2_655 ?
C13 C14 1.391(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(7) . ?
C14 C111 1.534(7) . ?
C15 C16 1.396(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.467(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.508(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C110 1.517(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C114 1.530(8) . ?
C111 C112 1.534(8) . ?
C111 C113 1.534(8) . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C12 1.474(7) 2_655 ?
C115 H11L 0.9500 . ?
Ni2 N22 1.908(4) . ?
Ni2 N21 1.928(4) . ?
Ni2 S21 2.1682(15) . ?
Ni2 S31 2.1774(14) . ?
S21 C21 1.765(6) . ?
S21 Ni3 2.1543(14) . ?
N21 C27 1.276(7) . ?
N21 C28 1.469(7) . ?
N22 C215 1.282(6) . ?
N22 C210 1.484(6) . ?
C21 C26 1.384(7) . ?
C21 C22 1.405(7) . ?
C22 C23 1.388(7) . ?
C22 C315 1.461(7) . ?
C23 C24 1.394(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(8) . ?
C24 C211 1.532(8) . ?
C25 C26 1.399(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.467(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.503(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C210 1.509(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C223 1.490(10) . ?
C211 C214 1.498(9) . ?
C211 C213 1.545(9) . ?
C211 C224 1.547(10) . ?
C211 C222 1.549(10) . ?
C211 C212 1.565(8) . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C215 C32 1.462(7) . ?
C215 H21L 0.9500 . ?
Ni3 N31 1.927(4) . ?
Ni3 N32 1.929(4) . ?
Ni3 S31 2.1774(14) . ?
S31 C31 1.779(5) . ?
N31 C37 1.282(6) . ?
N31 C38 1.465(6) . ?
N32 C315 1.292(6) . ?
N32 C310 1.486(7) . ?
C31 C32 1.401(7) . ?
C31 C36 1.406(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.392(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(7) . ?
C34 C311 1.534(7) . ?
C35 C36 1.408(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.450(7) . ?
C37 H37A 0.9500 . ?
C38 C309 1.511(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C309 C310 1.506(8) . ?
C309 H30A 0.9900 . ?
C309 H30B 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C314 1.518(7) . ?
C311 C313 1.518(8) . ?
C311 C312 1.547(8) . ?
C312 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C313 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C314 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C315 H31L 0.9500 . ?
Cl1 O1D 1.404(5) . ?
Cl1 O1B 1.414(5) . ?
Cl1 O1C 1.417(4) . ?
Cl1 O1A 1.434(4) . ?
Cl2 O2D 1.405(5) . ?
Cl2 O2A 1.419(4) . ?
Cl2 O2C 1.419(5) . ?
Cl2 O2B 1.424(5) . ?
Cl3 O3B 1.396(5) . ?
Cl3 O3A 1.406(6) . ?
Cl3 O3C 1.413(5) . ?
Cl3 O3D 1.431(4) . ?
O1S C1S 1.462(9) . ?
O1S H1S 0.8399 . ?
C1S H1S1 0.9799 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9801 . ?
O2S C2S 1.404(10) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9799 . ?
C2S H2S2 0.9802 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.459(10) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9802 . ?
C3S H3S3 0.9801 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Ni1 S11 C11 -49.3(2) . . . . ?
S11 Ni1 S11 C11 127.97(16) 2_655 . . . ?
N11 Ni1 S11 Ni1 -153.83(12) . . . 2_655 ?
S11 Ni1 S11 Ni1 23.46(7) 2_655 . . 2_655 ?
N12 Ni1 N11 C17 -145.1(4) . . . . ?
S11 Ni1 N11 C17 33.7(4) . . . . ?
N12 Ni1 N11 C18 38.6(4) . . . . ?
S11 Ni1 N11 C18 -142.6(3) . . . . ?
N11 Ni1 N12 C115 139.5(4) . . . . ?
S11 Ni1 N12 C115 -37.7(4) 2_655 . . . ?
N11 Ni1 N12 C110 -42.6(4) . . . . ?
S11 Ni1 N12 C110 140.3(3) 2_655 . . . ?
Ni1 S11 C11 C12 -43.7(4) 2_655 . . . ?
Ni1 S11 C11 C12 -142.2(4) . . . . ?
Ni1 S11 C11 C16 142.5(4) 2_655 . . . ?
Ni1 S11 C11 C16 44.1(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
S11 C11 C12 C13 -173.6(4) . . . . ?
C16 C11 C12 C115 176.8(4) . . . 2_655 ?
S11 C11 C12 C115 3.0(7) . . . 2_655 ?
C11 C12 C13 C14 0.2(7) . . . . ?
C115 C12 C13 C14 -176.7(4) 2_655 . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C12 C13 C14 C111 -178.6(5) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C111 C14 C15 C16 177.5(5) . . . . ?
C14 C15 C16 C11 2.0(7) . . . . ?
C14 C15 C16 C17 -179.5(5) . . . . ?
C12 C11 C16 C15 -1.1(7) . . . . ?
S11 C11 C16 C15 172.7(4) . . . . ?
C12 C11 C16 C17 -179.5(5) . . . . ?
S11 C11 C16 C17 -5.7(7) . . . . ?
C18 N11 C17 C16 179.4(5) . . . . ?
Ni1 N11 C17 C16 3.1(7) . . . . ?
C15 C16 C17 N11 155.4(5) . . . . ?
C11 C16 C17 N11 -26.2(8) . . . . ?
C17 N11 C18 C19 131.1(5) . . . . ?
Ni1 N11 C18 C19 -52.3(5) . . . . ?
N11 C18 C19 C110 64.3(6) . . . . ?
C115 N12 C110 C19 -121.5(5) . . . . ?
Ni1 N12 C110 C19 60.3(5) . . . . ?
C18 C19 C110 N12 -68.7(6) . . . . ?
C13 C14 C111 C114 -47.6(6) . . . . ?
C15 C14 C111 C114 133.3(5) . . . . ?
C13 C14 C111 C112 72.1(6) . . . . ?
C15 C14 C111 C112 -106.9(5) . . . . ?
C13 C14 C111 C113 -168.4(5) . . . . ?
C15 C14 C111 C113 12.5(7) . . . . ?
C110 N12 C115 C12 -177.9(4) . . . 2_655 ?
Ni1 N12 C115 C12 0.1(7) . . . 2_655 ?
N21 Ni2 S21 C21 -48.4(2) . . . . ?
S31 Ni2 S21 C21 129.76(18) . . . . ?
N21 Ni2 S21 Ni3 -154.20(13) . . . . ?
S31 Ni2 S21 Ni3 24.00(5) . . . . ?
N22 Ni2 N21 C27 -143.0(4) . . . . ?
S21 Ni2 N21 C27 32.6(4) . . . . ?
N22 Ni2 N21 C28 40.4(4) . . . . ?
S21 Ni2 N21 C28 -144.0(3) . . . . ?
N21 Ni2 N22 C215 137.7(4) . . . . ?
S31 Ni2 N22 C215 -40.1(4) . . . . ?
N21 Ni2 N22 C210 -43.1(4) . . . . ?
S31 Ni2 N22 C210 139.2(3) . . . . ?
Ni3 S21 C21 C26 144.0(4) . . . . ?
Ni2 S21 C21 C26 45.9(4) . . . . ?
Ni3 S21 C21 C22 -42.1(4) . . . . ?
Ni2 S21 C21 C22 -140.3(4) . . . . ?
C26 C21 C22 C23 3.0(7) . . . . ?
S21 C21 C22 C23 -170.8(4) . . . . ?
C26 C21 C22 C315 179.4(4) . . . . ?
S21 C21 C22 C315 5.5(7) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C315 C22 C23 C24 -176.5(5) . . . . ?
C22 C23 C24 C25 -2.6(8) . . . . ?
C22 C23 C24 C211 176.7(5) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C211 C24 C25 C26 -177.1(5) . . . . ?
C22 C21 C26 C25 -3.4(7) . . . . ?
S21 C21 C26 C25 170.5(4) . . . . ?
C22 C21 C26 C27 175.7(4) . . . . ?
S21 C21 C26 C27 -10.4(7) . . . . ?
C24 C25 C26 C21 0.8(8) . . . . ?
C24 C25 C26 C27 -178.4(5) . . . . ?
C28 N21 C27 C26 178.6(5) . . . . ?
Ni2 N21 C27 C26 1.9(8) . . . . ?
C21 C26 C27 N21 -21.6(8) . . . . ?
C25 C26 C27 N21 157.5(5) . . . . ?
C27 N21 C28 C29 127.4(5) . . . . ?
Ni2 N21 C28 C29 -55.7(6) . . . . ?
N21 C28 C29 C210 66.4(6) . . . . ?
C215 N22 C210 C29 -120.3(5) . . . . ?
Ni2 N22 C210 C29 60.4(5) . . . . ?
C28 C29 C210 N22 -68.0(6) . . . . ?
C25 C24 C211 C223 163.5(9) . . . . ?
C23 C24 C211 C223 -15.8(10) . . . . ?
C25 C24 C211 C214 -0.4(9) . . . . ?
C23 C24 C211 C214 -179.7(7) . . . . ?
C25 C24 C211 C213 -125.6(6) . . . . ?
C23 C24 C211 C213 55.1(7) . . . . ?
C25 C24 C211 C224 38.2(9) . . . . ?
C23 C24 C211 C224 -141.1(8) . . . . ?
C25 C24 C211 C222 -73.8(8) . . . . ?
C23 C24 C211 C222 106.9(8) . . . . ?
C25 C24 C211 C212 121.1(6) . . . . ?
C23 C24 C211 C212 -58.2(7) . . . . ?
C210 N22 C215 C32 -176.8(5) . . . . ?
Ni2 N22 C215 C32 2.5(7) . . . . ?
C21 S21 Ni3 N32 48.5(2) . . . . ?
Ni2 S21 Ni3 N32 153.64(13) . . . . ?
C21 S21 Ni3 S31 -129.08(18) . . . . ?
Ni2 S21 Ni3 S31 -23.97(5) . . . . ?
N22 Ni2 S31 C31 51.0(2) . . . . ?
S21 Ni2 S31 C31 -124.82(17) . . . . ?
N22 Ni2 S31 Ni3 152.16(13) . . . . ?
S21 Ni2 S31 Ni3 -23.70(5) . . . . ?
N31 Ni3 S31 C31 -54.1(2) . . . . ?
S21 Ni3 S31 C31 126.83(17) . . . . ?
N31 Ni3 S31 Ni2 -157.07(12) . . . . ?
S21 Ni3 S31 Ni2 23.84(5) . . . . ?
N32 Ni3 N31 C37 -136.6(4) . . . . ?
S31 Ni3 N31 C37 41.1(4) . . . . ?
N32 Ni3 N31 C38 43.2(4) . . . . ?
S31 Ni3 N31 C38 -139.1(3) . . . . ?
N31 Ni3 N32 C315 143.5(4) . . . . ?
S21 Ni3 N32 C315 -37.1(4) . . . . ?
N31 Ni3 N32 C310 -39.5(4) . . . . ?
S21 Ni3 N32 C310 139.9(3) . . . . ?
Ni2 S31 C31 C32 -42.3(4) . . . . ?
Ni3 S31 C31 C32 -138.1(4) . . . . ?
Ni2 S31 C31 C36 141.8(4) . . . . ?
Ni3 S31 C31 C36 46.0(4) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
S31 C31 C32 C33 -176.2(4) . . . . ?
C36 C31 C32 C215 177.9(4) . . . . ?
S31 C31 C32 C215 2.0(7) . . . . ?
N22 C215 C32 C33 -155.1(5) . . . . ?
N22 C215 C32 C31 26.6(8) . . . . ?
C31 C32 C33 C34 -1.9(7) . . . . ?
C215 C32 C33 C34 179.7(5) . . . . ?
C32 C33 C34 C35 3.7(7) . . . . ?
C32 C33 C34 C311 -174.5(5) . . . . ?
C33 C34 C35 C36 -3.4(7) . . . . ?
C311 C34 C35 C36 174.7(5) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
S31 C31 C36 C35 176.5(4) . . . . ?
C32 C31 C36 C37 -179.9(5) . . . . ?
S31 C31 C36 C37 -4.0(7) . . . . ?
C34 C35 C36 C31 1.3(7) . . . . ?
C34 C35 C36 C37 -178.2(5) . . . . ?
C38 N31 C37 C36 179.3(5) . . . . ?
Ni3 N31 C37 C36 -1.0(7) . . . . ?
C31 C36 C37 N31 -27.9(8) . . . . ?
C35 C36 C37 N31 151.6(5) . . . . ?
C37 N31 C38 C309 120.3(5) . . . . ?
Ni3 N31 C38 C309 -59.5(5) . . . . ?
N31 C38 C309 C310 66.1(6) . . . . ?
C315 N32 C310 C309 -129.3(5) . . . . ?
Ni3 N32 C310 C309 53.4(6) . . . . ?
C38 C309 C310 N32 -63.3(6) . . . . ?
C35 C34 C311 C314 7.3(7) . . . . ?
C33 C34 C311 C314 -174.7(5) . . . . ?
C35 C34 C311 C313 -112.0(6) . . . . ?
C33 C34 C311 C313 66.1(6) . . . . ?
C35 C34 C311 C312 128.6(5) . . . . ?
C33 C34 C311 C312 -53.3(6) . . . . ?
C310 N32 C315 C22 -173.6(5) . . . . ?
Ni3 N32 C315 C22 3.5(7) . . . . ?
C23 C22 C315 N32 -162.3(5) . . . . ?
C21 C22 C315 N32 21.3(8) . . . . ?
