#------------------------------------------------------------------------------
#$Date: 2023-12-01 05:10:55 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022954.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_2022954
loop_
_publ_author_name
'Al Isawi, Wisam A.'
'Zeller, Matthias'
'Mezei, Gellert'
_publ_section_title
;
 An octanuclear nickel(II) pyrazolate cluster with a cubic Ni8 core and
 its methyl- and n-octyl-functionalized derivatives
;
_journal_coeditor_code           XI2028
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1199
_journal_page_last               1206
_journal_paper_doi               10.1107/S2056989023010101
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'(C16 H36 N)2 [Ni8 (C4 H5 N2)12 (O H)6], 7.196C2 H4 Cl2'
_chemical_formula_moiety
'2(C16 H36 N +), C48 H66 N24 Ni8 O6 2-, 7.196(C2 H4 Cl2)'
_chemical_formula_sum            'C94.39 H164.78 Cl14.39 N26 Ni8 O6'
_chemical_formula_weight         2739.84
_chemical_name_systematic
'Bis(tetrabutylazanium) hexa-μ₄-hydroxido-dodeca-μ₂-(4-methylpyrazolato)-hexahedro-octanickel 1,2-dichloroethane 7.196-solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.3900(18)
_cell_length_b                   14.5762(9)
_cell_length_c                   14.5141(9)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.1626
_cell_measurement_theta_min      3.0436
_cell_volume                     6429.3(7)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2020)
;
_computing_data_collection
;
APEX3 v2019.11-0 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2020)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b),
ShelXle Rev1183 (Hübschle et al.,  2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonIII_C14 charge-integrating and
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73571
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.648
_diffrn_reflns_theta_min         5.193
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.889
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7078
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1127P)²+18.8031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                6512
_reflns_number_total             7078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xi2028sup1.cif
_cod_data_source_block           2
_cod_database_code               2022954
_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   0.298
_shelx_estimated_absorpt_t_max   0.391
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
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 Ni1 0.54913(2) 0.60933(5) 0.90395(5) 0.0392(2) Uani d 1 . .
Ni Ni2 0.54909(2) 0.59595(5) 1.10979(5) 0.0395(2) Uani d 1 . .
O O1 0.500000 0.6382(3) 1.0090(3) 0.0365(8) Uani d 1 . .
H H1O 0.500000 0.694(2) 1.025(5) 0.055 Uiso d 1 . .
O O2 0.56528(13) 0.500000 1.000000 0.0365(8) Uani d 1 . .
H H2O 0.5929(7) 0.500000 1.000000 0.055 Uiso d 1 . .
O O3 0.500000 0.4912(3) 1.1385(3) 0.0377(8) Uani d 1 . .
H H3O 0.500000 0.481(5) 1.1961(17) 0.057 Uiso d 1 . .
N N1 0.52200(13) 0.7036(3) 0.8182(3) 0.0490(9) Uani d 1 . .
N N2 0.59131(13) 0.6965(3) 0.9663(3) 0.0535(10) Uani d 1 . .
N N3 0.59201(13) 0.6892(3) 1.0584(3) 0.0500(9) Uani d 1 . .
N N4 0.52186(14) 0.6789(3) 1.2059(3) 0.0515(9) Uani d 1 . .
N N5 0.59369(14) 0.5578(3) 0.8134(3) 0.0517(9) Uani d 1 . .
N N6 0.59282(14) 0.4667(3) 0.8058(3) 0.0539(10) Uani d 1 . .
C C1 0.5358(2) 0.7678(4) 0.7590(4) 0.0609(13) Uani d 1 . .
H H1 0.565706 0.780895 0.745405 0.073 Uiso calc 1 . .
C C2 0.500000 0.8126(5) 0.7202(5) 0.0587(18) Uani d 1 . .
C C3 0.500000 0.8891(6) 0.6506(6) 0.079(3) Uani d 1 . .
H H3A 0.518668 0.872145 0.598226 0.118 Uiso calc 0.5 . .
H H3B 0.511448 0.945162 0.679167 0.118 Uiso calc 0.5 . .
H H3C 0.469884 0.899900 0.628993 0.118 Uiso calc 0.5 . .
C C4 0.62233(19) 0.7576(4) 0.9404(5) 0.0657(14) Uani d 1 . .
H H4 0.628685 0.774661 0.878628 0.079 Uiso calc 1 . .
C C5 0.6437(2) 0.7921(4) 1.0187(5) 0.0703(16) Uani d 1 . .
C C6 0.62351(18) 0.7461(4) 1.0898(5) 0.0652(14) Uani d 1 . .
H H6 0.630845 0.753535 1.152979 0.078 Uiso calc 1 . .
C C7 0.6816(3) 0.8593(5) 1.0213(7) 0.101(3) Uani d 1 . .
H H7A 0.683008 0.892650 0.962700 0.151 Uiso calc 1 . .
H H7B 0.709188 0.825921 1.030975 0.151 Uiso calc 1 . .
H H7C 0.677125 0.902956 1.071780 0.151 Uiso calc 1 . .
C C8 0.5352(2) 0.7387(4) 1.2703(4) 0.0666(15) Uani d 1 . .
H H8 0.565145 0.752606 1.283057 0.080 Uiso calc 1 . .
C C9 0.500000 0.7775(5) 1.3156(5) 0.064(2) Uani d 1 . .
C C10 0.500000 0.8480(6) 1.3918(6) 0.086(3) Uani d 1 . .
H H10A 0.490217 0.907187 1.367269 0.129 Uiso calc 0.5 . .
H H10B 0.529821 0.854159 1.416715 0.129 Uiso calc 0.5 . .
H H10C 0.479962 0.828269 1.440855 0.129 Uiso calc 0.5 . .
C C11 0.6266(2) 0.5890(4) 0.7610(4) 0.0692(16) Uani d 1 . .
H H11 0.634535 0.651797 0.754985 0.083 Uiso calc 1 . .
C C12 0.6477(2) 0.5164(5) 0.7165(5) 0.0735(17) Uani d 1 . .
C C13 0.6252(2) 0.4411(4) 0.7477(4) 0.0703(16) Uani d 1 . .
H H13 0.631512 0.379548 0.730789 0.084 Uiso calc 1 . .
C C14 0.6864(3) 0.5184(7) 0.6512(7) 0.121(4) Uani d 1 . .
H H14A 0.710561 0.482164 0.677086 0.181 Uiso calc 1 . .
H H14B 0.696028 0.581884 0.642415 0.181 Uiso calc 1 . .
H H14C 0.677558 0.492285 0.591770 0.181 Uiso calc 1 . .
N N13 0.4815(5) 0.000000 1.000000 0.100(4) Uani d 0.5 A 1
C C15 0.4537(5) -0.0397(11) 0.9222(11) 0.090(3) Uani d 0.5 A -1
H H15A 0.473817 -0.075332 0.882295 0.109 Uiso calc 0.5 A -1
H H15B 0.433185 -0.084241 0.950553 0.109 Uiso calc 0.5 A -1
C C16 0.4280(7) 0.0177(15) 0.8628(14) 0.089(4) Uani d 0.5 A -1
H H16A 0.448658 0.055337 0.825940 0.107 Uiso calc 0.5 A -1
H H16B 0.411012 0.060362 0.902100 0.107 Uiso calc 0.5 A -1
C C17 0.3975(6) -0.0255(11) 0.7995(13) 0.094(4) Uani d 0.5 A -1
H H17A 0.377538 -0.065837 0.835037 0.113 Uiso calc 0.5 A -1
H H17B 0.414346 -0.064764 0.756454 0.113 Uiso calc 0.5 A -1
C C18 0.3708(8) 0.0388(14) 0.7456(16) 0.125(6) Uani d 0.5 A -1
H H18A 0.389807 0.072315 0.702648 0.188 Uiso calc 0.5 A -1
H H18B 0.356366 0.082298 0.787231 0.188 Uiso calc 0.5 A -1
H H18C 0.348496 0.004734 0.710954 0.188 Uiso calc 0.5 A -1
C C19 0.5107(5) 0.0733(13) 0.9596(11) 0.120(5) Uani d 0.5 A -1
H H19A 0.492025 0.127130 0.945372 0.144 Uiso calc 0.5 A -1
H H19B 0.531809 0.092416 1.007810 0.144 Uiso calc 0.5 A -1
C C20 0.5356(6) 0.0507(19) 0.8774(13) 0.137(5) Uani d 0.5 A -1
H H20A 0.518928 0.001007 0.846555 0.165 Uiso calc 0.5 A -1
H H20B 0.533222 0.104983 0.836720 0.165 Uiso calc 0.5 A -1
C C21 0.5809(8) 0.023(3) 0.8740(17) 0.135(6) Uani d 0.5 A -1
H H21A 0.583240 -0.041386 0.894383 0.162 Uiso calc 0.5 A -1
H H21B 0.597919 0.061308 0.917907 0.162 Uiso calc 0.5 A -1
C C22 0.6008(7) 0.0319(18) 0.7816(13) 0.124(6) Uani d 0.5 A -1
H H22A 0.579926 0.010047 0.735044 0.186 Uiso calc 0.5 A -1
H H22B 0.627737 -0.004991 0.778724 0.186 Uiso calc 0.5 A -1
H H22C 0.607966 0.096364 0.769627 0.186 Uiso calc 0.5 A -1
N N14 0.4764(7) 0.500000 0.500000 0.126(5) Uani d 0.5 B 1
C C23 0.4479(6) 0.5758(13) 0.4587(14) 0.119(4) Uani d 0.5 B -1
H H23A 0.466686 0.610878 0.415569 0.143 Uiso calc 0.5 B -1
H H23B 0.424930 0.545448 0.420988 0.143 Uiso calc 0.5 B -1
C C24 0.4258(8) 0.6419(16) 0.5169(16) 0.126(5) Uani d 0.5 B -1
H H24A 0.448155 0.683712 0.543148 0.151 Uiso calc 0.5 B -1
H H24B 0.411954 0.608600 0.568878 0.151 Uiso calc 0.5 B -1
C C25 0.3920(8) 0.6972(18) 0.4715(15) 0.128(6) Uani d 0.5 B -1
H H25 0.387774 0.696225 0.406695 0.154 Uiso calc 0.5 B -1
C C26 0.3652(9) 0.7541(18) 0.5326(17) 0.151(7) Uani d 0.5 B -1
H H26A 0.353377 0.806238 0.497887 0.226 Uiso calc 0.5 B -1
H H26B 0.383368 0.776639 0.583504 0.226 Uiso calc 0.5 B -1
H H26C 0.340833 0.717454 0.557193 0.226 Uiso calc 0.5 B -1
C C27 0.5046(9) 0.4566(12) 0.4254(13) 0.139(5) Uani d 0.5 B -1
H H27A 0.484816 0.434219 0.376207 0.167 Uiso calc 0.5 B -1
H H27B 0.523235 0.505332 0.398239 0.167 Uiso calc 0.5 B -1
C C28 0.5333(6) 0.3812(14) 0.452(2) 0.153(5) Uani d 0.5 B -1
H H28A 0.521661 0.359587 0.512091 0.184 Uiso calc 0.5 B -1
H H28B 0.526958 0.331581 0.407474 0.184 Uiso calc 0.5 B -1
C C29 0.5802(8) 0.3813(16) 0.463(3) 0.153(6) Uani d 0.5 B -1
H H29A 0.587533 0.418759 0.517371 0.184 Uiso calc 0.5 B -1
H H29B 0.593039 0.412736 0.408333 0.184 Uiso calc 0.5 B -1
C C30 0.6023(9) 0.2919(14) 0.472(2) 0.145(8) Uani d 0.5 B -1
H H30A 0.618222 0.277503 0.415558 0.217 Uiso calc 0.5 B -1
H H30B 0.580198 0.244295 0.484161 0.217 Uiso calc 0.5 B -1
H H30C 0.622993 0.294464 0.524036 0.217 Uiso calc 0.5 B -1
Cl Cl1 0.7285(4) 0.6122(8) 1.0070(9) 0.138(4) Uani d 0.5 C -1
Cl Cl2 0.7325(2) 0.3853(3) 0.9903(3) 0.0567(10) Uani d 0.5 C -1
C C31 0.6877(5) 0.5509(15) 0.9703(18) 0.106(5) Uani d 0.5 C -1
H H31A 0.660627 0.579996 0.994674 0.127 Uiso calc 0.5 C -1
H H31B 0.686838 0.558738 0.902605 0.127 Uiso calc 0.5 C -1
C C32 0.6835(5) 0.4558(14) 0.9872(16) 0.096(5) Uani d 0.5 C -1
H H32A 0.663778 0.430247 0.939307 0.115 Uiso calc 0.5 C -1
H H32B 0.668218 0.448365 1.047057 0.115 Uiso calc 0.5 C -1
Cl Cl3 0.4068(3) 0.9999(18) 0.4979(15) 0.141(3) Uani d 0.369(6) D -1
Cl Cl4 0.2736(2) 0.9972(15) 0.5343(9) 0.168(6) Uani d 0.369(6) D -1
C C33 0.3578(7) 0.962(2) 0.499(3) 0.174(8) Uani d 0.369(6) D -1
H H33A 0.357513 0.905275 0.461575 0.209 Uiso calc 0.369(6) D -1
H H33B 0.350960 0.944358 0.562913 0.209 Uiso calc 0.369(6) D -1
C C34 0.3224(8) 1.018(3) 0.467(3) 0.178(8) Uani d 0.369(6) D -1
H H34A 0.316359 1.004016 0.401455 0.214 Uiso calc 0.369(6) D -1
H H34B 0.330723 1.083400 0.471696 0.214 Uiso calc 0.369(6) D -1
Cl Cl5 0.3010(7) 0.8437(14) 0.7485(15) 0.220(9) Uani d 0.430(5) E -1
Cl Cl6 0.1916(5) 0.8177(11) 0.7806(12) 0.191(7) Uani d 0.430(5) E -1
C C35 0.2663(9) 0.789(2) 0.6864(19) 0.189(8) Uani d 0.430(5) E -1
H H35A 0.253110 0.834059 0.643004 0.226 Uiso calc 0.430(5) E -1
H H35B 0.282908 0.744430 0.649016 0.226 Uiso calc 0.430(5) E -1
C C36 0.2312(8) 0.7416(16) 0.730(2) 0.177(8) Uani d 0.430(5) E -1
H H36A 0.243427 0.701578 0.779210 0.213 Uiso calc 0.430(5) E -1
H H36B 0.216299 0.701941 0.684716 0.213 Uiso calc 0.430(5) E -1
Cl Cl7 0.2016(4) 0.2257(11) 0.8159(9) 0.131(4) Uani d 0.5 F -1
Cl Cl8 0.3112(5) 0.2379(11) 0.6531(10) 0.148(4) Uani d 0.5 F -1
C C37 0.2346(6) 0.2772(15) 0.7457(19) 0.144(6) Uani d 0.5 F -1
H H37A 0.218165 0.304617 0.693555 0.172 Uiso calc 0.5 F -1
H H37B 0.251215 0.326180 0.777619 0.172 Uiso calc 0.5 F -1
C C38 0.2643(8) 0.2042(17) 0.7133(19) 0.158(6) Uani d 0.5 F -1
H H38A 0.247185 0.162423 0.673214 0.190 Uiso calc 0.5 F -1
H H38B 0.273892 0.168232 0.767563 0.190 Uiso calc 0.5 F -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
N2 Ni1 N1 . . 96.13(17) ?
N2 Ni1 N5 . . 95.70(18) ?
N1 Ni1 N5 . . 97.14(16) ?
N2 Ni1 O2 . . 91.76(14) ?
N1 Ni1 O2 . . 169.03(16) ?
N5 Ni1 O2 . . 89.63(14) ?
N2 Ni1 O1 . . 89.99(15) ?
N1 Ni1 O1 . . 91.17(15) ?
N5 Ni1 O1 . . 169.36(16) ?
O2 Ni1 O1 . . 81.20(13) ?
N2 Ni1 O3 . 5_667 169.78(17) ?
N1 Ni1 O3 . 5_667 90.20(15) ?
N5 Ni1 O3 . 5_667 91.45(15) ?
O2 Ni1 O3 . 5_667 80.97(13) ?
O1 Ni1 O3 . 5_667 81.84(12) ?
N2 Ni1 Ni1 . 7_655 129.41(12) ?
N1 Ni1 Ni1 . 7_655 66.02(11) ?
N5 Ni1 Ni1 . 7_655 131.82(13) ?
O2 Ni1 Ni1 . 7_655 103.06(11) ?
O1 Ni1 Ni1 . 7_655 46.66(7) ?
O3 Ni1 Ni1 5_667 7_655 46.80(7) ?
N2 Ni1 Ni2 . . 66.05(13) ?
N1 Ni1 Ni2 . . 131.00(12) ?
N5 Ni1 Ni2 . . 128.46(12) ?
O2 Ni1 Ni2 . . 46.55(3) ?
O1 Ni1 Ni2 . . 46.58(8) ?
O3 Ni1 Ni2 5_667 . 103.75(11) ?
Ni1 Ni1 Ni2 7_655 . 89.976(18) ?
N2 Ni1 Ni2 . 3_567 131.15(13) ?
N1 Ni1 Ni2 . 3_567 129.39(12) ?
N5 Ni1 Ni2 . 3_567 65.70(12) ?
O2 Ni1 Ni2 . 3_567 46.46(3) ?
O1 Ni1 Ni2 . 3_567 103.83(11) ?
O3 Ni1 Ni2 5_667 3_567 46.40(8) ?
Ni1 Ni1 Ni2 7_655 3_567 89.975(18) ?
Ni2 Ni1 Ni2 . 3_567 90.08(3) ?
N4 Ni2 N6 . 3_567 96.94(17) ?
N4 Ni2 N3 . . 96.66(17) ?
N6 Ni2 N3 3_567 . 95.90(18) ?
N4 Ni2 O3 . . 90.40(15) ?
N6 Ni2 O3 3_567 . 91.01(15) ?
N3 Ni2 O3 . . 169.43(16) ?
N4 Ni2 O2 . . 168.93(16) ?
N6 Ni2 O2 3_567 . 90.27(14) ?
N3 Ni2 O2 . . 90.92(14) ?
O3 Ni2 O2 . . 81.04(13) ?
N4 Ni2 O1 . . 90.80(15) ?
N6 Ni2 O1 3_567 . 169.48(17) ?
N3 Ni2 O1 . . 90.24(14) ?
O3 Ni2 O1 . . 81.79(12) ?
O2 Ni2 O1 . . 81.08(13) ?
N4 Ni2 Ni2 . 7_655 65.86(11) ?
N6 Ni2 Ni2 3_567 7_655 131.01(13) ?
N3 Ni2 Ni2 . 7_655 130.07(12) ?
O3 Ni2 Ni2 . 7_655 46.69(7) ?
O2 Ni2 Ni2 . 7_655 103.07(11) ?
O1 Ni2 Ni2 . 7_655 46.76(7) ?
N4 Ni2 Ni1 . . 130.48(12) ?
N6 Ni2 Ni1 3_567 . 129.25(13) ?
N3 Ni2 Ni1 . . 65.71(12) ?
O3 Ni2 Ni1 . . 103.72(11) ?
O2 Ni2 Ni1 . . 46.47(3) ?
O1 Ni2 Ni1 . . 46.51(8) ?
Ni2 Ni2 Ni1 7_655 . 90.024(18) ?
N4 Ni2 Ni1 . 3_567 129.98(13) ?
N6 Ni2 Ni1 3_567 3_567 65.79(12) ?
N3 Ni2 Ni1 . 3_567 130.14(12) ?
O3 Ni2 Ni1 . 3_567 46.57(8) ?
O2 Ni2 Ni1 . 3_567 46.38(3) ?
O1 Ni2 Ni1 . 3_567 103.75(11) ?
Ni2 Ni2 Ni1 7_655 3_567 90.023(18) ?
Ni1 Ni2 Ni1 . 3_567 89.93(3) ?
Ni1 O1 Ni1 7_655 . 86.68(15) ?
Ni1 O1 Ni2 7_655 . 152.4(2) ?
Ni1 O1 Ni2 . . 86.91(6) ?
Ni1 O1 Ni2 7_655 7_655 86.91(6) ?
Ni1 O1 Ni2 . 7_655 152.4(2) ?
Ni2 O1 Ni2 . 7_655 86.47(15) ?
Ni1 O1 H1O 7_655 . 112(4) ?
Ni1 O1 H1O . . 112(4) ?
Ni2 O1 H1O . . 95(4) ?
Ni2 O1 H1O 7_655 . 95(4) ?
Ni1 O2 Ni1 . 3_567 153.9(2) ?
Ni1 O2 Ni2 . 3_567 87.16(5) ?
Ni1 O2 Ni2 3_567 3_567 86.98(5) ?
Ni1 O2 Ni2 . . 86.98(5) ?
Ni1 O2 Ni2 3_567 . 87.16(5) ?
Ni2 O2 Ni2 3_567 . 153.9(2) ?
Ni1 O2 H2O . . 103.06(11) ?
Ni1 O2 H2O 3_567 . 103.06(11) ?
Ni2 O2 H2O 3_567 . 103.07(11) ?
Ni2 O2 H2O . . 103.07(11) ?
Ni2 O3 Ni2 . 7_655 86.62(15) ?
Ni2 O3 Ni1 . 5_667 152.5(2) ?
Ni2 O3 Ni1 7_655 5_667 87.02(5) ?
Ni2 O3 Ni1 . 3_567 87.02(5) ?
Ni2 O3 Ni1 7_655 3_567 152.5(2) ?
Ni1 O3 Ni1 5_667 3_567 86.41(15) ?
Ni2 O3 H3O . . 108(4) ?
Ni2 O3 H3O 7_655 . 108(4) ?
Ni1 O3 H3O 5_667 . 100(4) ?
Ni1 O3 H3O 3_567 . 100(4) ?
N1 N1 C1 7_655 . 108.2(3) ?
N1 N1 Ni1 7_655 . 113.98(11) ?
C1 N1 Ni1 . . 137.8(4) ?
N3 N2 C4 . . 108.6(4) ?
N3 N2 Ni1 . . 114.0(3) ?
C4 N2 Ni1 . . 137.2(4) ?
N2 N3 C6 . . 107.5(4) ?
N2 N3 Ni2 . . 114.2(3) ?
C6 N3 Ni2 . . 138.3(4) ?
N4 N4 C8 7_655 . 107.6(3) ?
N4 N4 Ni2 7_655 . 114.14(11) ?
C8 N4 Ni2 . . 138.2(4) ?
N6 N5 C11 . . 107.9(4) ?
N6 N5 Ni1 . . 114.1(3) ?
C11 N5 Ni1 . . 137.9(4) ?
N5 N6 C13 . . 108.2(4) ?
N5 N6 Ni2 . 3_567 114.4(3) ?
C13 N6 Ni2 . 3_567 137.1(4) ?
N1 C1 C2 . . 110.1(5) ?
N1 C1 H1 . . 124.9 ?
C2 C1 H1 . . 124.9 ?
C1 C2 C1 . 7_655 103.3(6) ?
C1 C2 C3 . . 128.4(3) ?
C1 C2 C3 7_655 . 128.4(3) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C3 H3A . 7_655 109.5(17) ?
H3A C3 H3A . 7_655 70.8 ?
H3B C3 H3A . 7_655 138.1 ?
H3C C3 H3A . 7_655 41.6 ?
C2 C3 H3B . 7_655 109.5(13) ?
H3A C3 H3B . 7_655 138.1 ?
H3B C3 H3B . 7_655 41.6 ?
H3C C3 H3B . 7_655 70.8 ?
H3A C3 H3B 7_655 7_655 109.5 ?
C2 C3 H3C . 7_655 109.5(5) ?
H3A C3 H3C . 7_655 41.6 ?
H3B C3 H3C . 7_655 70.7 ?
H3C C3 H3C . 7_655 138.1 ?
H3A C3 H3C 7_655 7_655 109.5 ?
H3B C3 H3C 7_655 7_655 109.5 ?
N2 C4 C5 . . 109.5(5) ?
N2 C4 H4 . . 125.2 ?
C5 C4 H4 . . 125.2 ?
C6 C5 C4 . . 103.1(5) ?
C6 C5 C7 . . 129.6(7) ?
C4 C5 C7 . . 127.2(7) ?
N3 C6 C5 . . 111.3(6) ?
N3 C6 H6 . . 124.3 ?
C5 C6 H6 . . 124.3 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N4 C8 C9 . . 111.4(5) ?
N4 C8 H8 . . 124.3 ?
C9 C8 H8 . . 124.3 ?
C8 C9 C8 . 7_655 102.0(7) ?
C8 C9 C10 . . 129.0(3) ?
C8 C9 C10 7_655 . 129.0(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C10 H10A . 7_655 109.5(13) ?
H10A C10 H10A . 7_655 35.3 ?
H10B C10 H10A . 7_655 76.8 ?
H10C C10 H10A . 7_655 135.3 ?
C9 C10 H10B . 7_655 109.5(8) ?
H10A C10 H10B . 7_655 76.8 ?
H10B C10 H10B . 7_655 135.3 ?
H10C C10 H10B . 7_655 35.3 ?
H10A C10 H10B 7_655 7_655 109.5 ?
C9 C10 H10C . 7_655 109(2) ?
H10A C10 H10C . 7_655 135.3 ?
H10B C10 H10C . 7_655 35.3 ?
H10C C10 H10C . 7_655 76.8 ?
H10A C10 H10C 7_655 7_655 109.5 ?
H10B C10 H10C 7_655 7_655 109.5 ?
N5 C11 C12 . . 110.4(5) ?
N5 C11 H11 . . 124.8 ?
C12 C11 H11 . . 124.8 ?
C13 C12 C11 . . 102.9(5) ?
C13 C12 C14 . . 127.7(7) ?
C11 C12 C14 . . 129.3(7) ?
N6 C13 C12 . . 110.5(5) ?
N6 C13 H13 . . 124.8 ?
C12 C13 H13 . . 124.8 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N13 N13 C19 5_657 . 54.0(9) ?
N13 N13 C15 5_657 . 123.7(8) ?
C19 N13 C15 . . 107.9(9) ?
C16 C15 N13 . . 121.8(13) ?
C16 C15 H15A . . 106.9 ?
N13 C15 H15A . . 106.9 ?
C16 C15 H15B . . 106.9 ?
N13 C15 H15B . . 106.9 ?
H15A C15 H15B . . 106.7 ?
C15 C16 C17 . . 118.5(16) ?
C15 C16 H16A . . 107.7 ?
C17 C16 H16A . . 107.7 ?
C15 C16 H16B . . 107.7 ?
C17 C16 H16B . . 107.7 ?
H16A C16 H16B . . 107.1 ?
C16 C17 C18 . . 114.5(16) ?
C16 C17 H17A . . 108.6 ?
C18 C17 H17A . . 108.6 ?
C16 C17 H17B . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 N13 . . 117.8(16) ?
C20 C19 H19A . . 107.9 ?
N13 C19 H19A . . 107.9 ?
C20 C19 H19B . . 107.9 ?
N13 C19 H19B . . 107.9 ?
H19A C19 H19B . . 107.2 ?
C21 C20 C19 . . 126.3(18) ?
C21 C20 H20A . . 105.7 ?
C19 C20 H20A . . 105.7 ?
C21 C20 H20B . . 105.7 ?
C19 C20 H20B . . 105.7 ?
H20A C20 H20B . . 106.2 ?
C20 C21 C22 . . 114(2) ?
C20 C21 H21A . . 108.9 ?
C22 C21 H21A . . 108.9 ?
C20 C21 H21B . . 108.9 ?
C22 C21 H21B . . 108.9 ?
H21A C21 H21B . . 107.7 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C27 N14 C23 . . 110.0(10) ?
C24 C23 N14 . . 121.0(15) ?
C24 C23 H23A . . 107.1 ?
N14 C23 H23A . . 107.1 ?
C24 C23 H23B . . 107.1 ?
N14 C23 H23B . . 107.1 ?
H23A C23 H23B . . 106.8 ?
C23 C24 C25 . . 115.4(19) ?
C23 C24 H24A . . 108.4 ?
C25 C24 H24A . . 108.4 ?
C23 C24 H24B . . 108.4 ?
C25 C24 H24B . . 108.4 ?
H24A C24 H24B . . 107.5 ?
C26 C25 C24 . . 115.6(19) ?
C26 C25 H25 . . 122.2 ?
C24 C25 H25 . . 122.2 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 N14 . . 117.6(17) ?
C28 C27 H27A . . 107.9 ?
N14 C27 H27A . . 107.9 ?
C28 C27 H27B . . 107.9 ?
N14 C27 H27B . . 107.9 ?
H27A C27 H27B . . 107.2 ?
C29 C28 C27 . . 128(2) ?
C29 C28 H28A . . 105.2 ?
C27 C28 H28A . . 105.2 ?
C29 C28 H28B . . 105.2 ?
C27 C28 H28B . . 105.2 ?
H28A C28 H28B . . 105.9 ?
C28 C29 C30 . . 117(2) ?
C28 C29 H29A . . 107.9 ?
C30 C29 H29A . . 107.9 ?
C28 C29 H29B . . 107.9 ?
C30 C29 H29B . . 107.9 ?
H29A C29 H29B . . 107.2 ?
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 ?
C32 C31 Cl1 . . 123.6(15) ?
C32 C31 H31A . . 106.4 ?
Cl1 C31 H31A . . 106.4 ?
C32 C31 H31B . . 106.4 ?
Cl1 C31 H31B . . 106.4 ?
H31A C31 H31B . . 106.5 ?
C31 C32 Cl2 . . 119.1(15) ?
C31 C32 H32A . . 107.5 ?
Cl2 C32 H32A . . 107.5 ?
C31 C32 H32B . . 107.5 ?
Cl2 C32 H32B . . 107.5 ?
H32A C32 H32B . . 107.0 ?
C34 C33 Cl3 . . 121(2) ?
C34 C33 H33A . . 107.2 ?
Cl3 C33 H33A . . 107.2 ?
C34 C33 H33B . . 107.2 ?
Cl3 C33 H33B . . 107.2 ?
H33A C33 H33B . . 106.8 ?
C33 C34 Cl4 . . 110.6(18) ?
C33 C34 H34A . . 109.5 ?
Cl4 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
Cl4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 108.1 ?
C36 C35 Cl5 . . 119(2) ?
C36 C35 H35A . . 107.6 ?
Cl5 C35 H35A . . 107.6 ?
C36 C35 H35B . . 107.6 ?
Cl5 C35 H35B . . 107.6 ?
H35A C35 H35B . . 107.0 ?
C35 C36 Cl6 . . 112.5(19) ?
C35 C36 H36A . . 109.1 ?
Cl6 C36 H36A . . 109.1 ?
C35 C36 H36B . . 109.1 ?
Cl6 C36 H36B . . 109.1 ?
H36A C36 H36B . . 107.8 ?
C38 C37 Cl7 . . 104.2(14) ?
C38 C37 H37A . . 110.9 ?
Cl7 C37 H37A . . 110.9 ?
C38 C37 H37B . . 110.9 ?
Cl7 C37 H37B . . 110.9 ?
H37A C37 H37B . . 108.9 ?
C37 C38 Cl8 . . 117.3(15) ?
C37 C38 H38A . . 108.0 ?
Cl8 C38 H38A . . 108.0 ?
C37 C38 H38B . . 108.0 ?
Cl8 C38 H38B . . 108.0 ?
H38A C38 H38B . . 107.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N2 . 2.019(4) ?
Ni1 N1 . 2.028(4) ?
Ni1 N5 . 2.031(4) ?
Ni1 O2 . 2.1735(12) ?
Ni1 O1 . 2.175(3) ?
Ni1 O3 5_667 2.181(3) ?
Ni1 Ni1 7_655 2.9859(14) ?
Ni1 Ni2 . 2.9939(10) ?
Ni1 Ni2 3_567 2.9988(10) ?
Ni2 N4 . 2.023(4) ?
Ni2 N6 3_567 2.025(4) ?
Ni2 N3 . 2.027(4) ?
Ni2 O3 . 2.175(3) ?
Ni2 O2 . 2.1766(12) ?
Ni2 O1 . 2.178(3) ?
Ni2 Ni2 7_655 2.9835(14) ?
O1 H1O . 0.85(2) ?
O2 H2O . 0.84(2) ?
O3 H3O . 0.85(2) ?
N1 N1 7_655 1.337(8) ?
N1 C1 . 1.339(6) ?
N2 N3 . 1.341(6) ?
N2 C4 . 1.350(6) ?
N3 C6 . 1.346(6) ?
N4 N4 7_655 1.329(8) ?
N4 C8 . 1.341(6) ?
N5 N6 . 1.333(6) ?
N5 C11 . 1.336(6) ?
N6 C13 . 1.349(6) ?
C1 C2 . 1.387(7) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.506(10) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C3 H3A 7_655 0.98(8) ?
C3 H3B 7_655 0.98(6) ?
C3 H3C 7_655 0.98(2) ?
C4 C5 . 1.402(9) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.375(9) ?
C5 C7 . 1.512(8) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.377(8) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.509(10) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C10 H10A 7_655 0.98(6) ?
C10 H10B 7_655 0.98(4) ?
C10 H10C 7_655 0.98(10) ?
C11 C12 . 1.397(9) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.370(9) ?
C12 C14 . 1.508(9) ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
N13 N13 5_657 1.12(3) ?
N13 C19 . 1.507(13) ?
N13 C15 . 1.524(12) ?
C15 C16 . 1.432(16) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.450(16) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.464(19) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.451(15) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.436(17) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C22 . 1.48(2) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
N14 C27 . 1.519(13) ?
N14 C23 . 1.527(13) ?
C23 C24 . 1.447(17) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.462(17) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.46(2) ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C28 . 1.454(16) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.436(17) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.472(19) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
Cl1 C31 . 1.619(18) ?
Cl2 C32 . 1.811(15) ?
C31 C32 . 1.414(13) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
Cl3 C33 . 1.59(2) ?
Cl4 C34 . 1.801(19) ?
C33 C34 . 1.42(2) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
Cl5 C35 . 1.60(2) ?
Cl6 C36 . 1.791(19) ?
C35 C36 . 1.43(2) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
Cl7 C37 . 1.615(19) ?
Cl8 C38 . 1.741(17) ?
C37 C38 . 1.474(19) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N2 N3 C6 . . . . 0.1(6) ?
Ni1 N2 N3 C6 . . . . 175.7(3) ?
C4 N2 N3 Ni2 . . . . -177.6(4) ?
Ni1 N2 N3 Ni2 . . . . -2.0(4) ?
C11 N5 N6 C13 . . . . -0.5(6) ?
Ni1 N5 N6 C13 . . . . -176.9(4) ?
C11 N5 N6 Ni2 . . . 3_567 174.0(4) ?
Ni1 N5 N6 Ni2 . . . 3_567 -2.3(4) ?
N1 N1 C1 C2 7_655 . . . 1.2(6) ?
Ni1 N1 C1 C2 . . . . -179.3(4) ?
N1 C1 C2 C1 . . . 7_655 -1.8(9) ?
N1 C1 C2 C3 . . . . 180.0(7) ?
N3 N2 C4 C5 . . . . -0.6(6) ?
Ni1 N2 C4 C5 . . . . -174.7(4) ?
N2 C4 C5 C6 . . . . 0.9(7) ?
N2 C4 C5 C7 . . . . 177.6(7) ?
N2 N3 C6 C5 . . . . 0.5(6) ?
Ni2 N3 C6 C5 . . . . 177.3(4) ?
C4 C5 C6 N3 . . . . -0.8(7) ?
C7 C5 C6 N3 . . . . -177.4(7) ?
N4 N4 C8 C9 7_655 . . . 1.6(6) ?
Ni2 N4 C8 C9 . . . . 178.7(5) ?
N4 C8 C9 C8 . . . 7_655 -2.4(9) ?
N4 C8 C9 C10 . . . . -179.6(8) ?
N6 N5 C11 C12 . . . . 0.9(7) ?
Ni1 N5 C11 C12 . . . . 175.9(5) ?
N5 C11 C12 C13 . . . . -0.9(8) ?
N5 C11 C12 C14 . . . . -179.9(8) ?
N5 N6 C13 C12 . . . . 0.0(7) ?
Ni2 N6 C13 C12 3_567 . . . -172.7(5) ?
C11 C12 C13 N6 . . . . 0.5(8) ?
C14 C12 C13 N6 . . . . 179.6(8) ?
N13 N13 C15 C16 5_657 . . . -110.9(16) ?
C19 N13 C15 C16 . . . . -53(2) ?
N13 C15 C16 C17 . . . . -171.0(18) ?
C15 C16 C17 C18 . . . . 176(2) ?
N13 N13 C19 C20 5_657 . . . 69.8(16) ?
C15 N13 C19 C20 . . . . -49(2) ?
N13 C19 C20 C21 . . . . -98(3) ?
C19 C20 C21 C22 . . . . -162(3) ?
C27 N14 C23 C24 . . . . -165(2) ?
N14 C23 C24 C25 . . . . -167(2) ?
C23 C24 C25 C26 . . . . 171(2) ?
C23 N14 C27 C28 . . . . -179(2) ?
N14 C27 C28 C29 . . . . -107(4) ?
C27 C28 C29 C30 . . . . -168(3) ?
Cl1 C31 C32 Cl2 . . . . -35(3) ?
Cl3 C33 C34 Cl4 . . . . -144(3) ?
Cl5 C35 C36 Cl6 . . . . 70(3) ?
Cl7 C37 C38 Cl8 . . . . -168(2) ?

_cod_database_fobs_code 2022954
