#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:05:10 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716564.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_7716564
loop_
_publ_author_name
'Bag, Jayanta'
'Das, Surajit'
'Pal, Kuntal'
_publ_section_title
;
 Terminal {Ni(II)-SH} complex promoted anaerobic catalytic sulfur atom
 transfer reaction: implication to the sulfide oxidase function of
 Cu/Zn-superoxide dismutase.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12773
_journal_page_last               12782
_journal_paper_doi               10.1039/d4dt01364f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H50 N2 Ni2 O2 S2'
_chemical_formula_sum            'C42 H50 N2 Ni2 O2 S2'
_chemical_formula_weight         796.38
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2j6h8j
_audit_creation_date             2024-01-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.803(6)
_cell_length_b                   21.803(6)
_cell_length_c                   50.500(10)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.20
_cell_volume                     20790(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            84259
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.239
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_min         2.420
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.7209.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       Block
_exptl_crystal_F_000             7560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0857
_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)+(0.0884P)²+322.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5993
_reflns_number_total             8307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01364f2.cif
_cod_data_source_block           1tBu
_cod_depositor_comments
'Adding full bibliography for 7716561--7716564.cif.'
_cod_original_cell_volume        20789(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7716564
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C39-C41 \\sim C39-C41A
 with sigma of 0.02
 C39-C42 \\sim C39-C42A
 with sigma of 0.02
2. Restrained planarity
 C22, C23, C24, C25, C26, C27
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C39) = Uanis(C40A) = Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C41A) =
Uanis(C42A)
Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C27)
Uanis(C21) = Uanis(C22)
4. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C22(H22), C24(H24),
 C25(H25), C26(H26), C28(H28), C32(H32), C34(H34)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C42A(H42D,
 H42E,H42F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61242(4) 0.71948(5) 0.53866(2) 0.0477(3) Uani 1 1 d . . . . .
Ni2 Ni 0.60048(5) 0.65447(5) 0.49115(2) 0.0517(3) Uani 1 1 d . . . . .
S1 S 0.53042(10) 0.61085(11) 0.52525(4) 0.0630(5) Uani 1 1 d . . . . .
S2 S 0.57864(10) 0.74283(11) 0.50118(3) 0.0584(5) Uani 1 1 d . . . . .
O O 0.6349(2) 0.6904(2) 0.56983(8) 0.0475(10) Uani 1 1 d . . . . .
O1 O 0.6510(2) 0.6927(2) 0.46005(8) 0.0524(11) Uani 1 1 d . . . . .
N1 N 0.6837(3) 0.8153(3) 0.54178(10) 0.0465(12) Uani 1 1 d . . . . .
N2 N 0.6196(3) 0.5787(3) 0.49310(12) 0.0607(16) Uani 1 1 d . . . . .
C1 C 0.6516(4) 0.8303(4) 0.49675(13) 0.0542(17) Uani 1 1 d . . . . .
C2 C 0.6602(5) 0.8691(4) 0.47408(14) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.628626 0.848947 0.460079 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7150(6) 0.9370(5) 0.47215(16) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.721394 0.962949 0.456771 0.102 Uiso 1 1 calc R U . . .
C4 C 0.7608(6) 0.9667(5) 0.49311(18) 0.088(3) Uani 1 1 d . . . . .
H4 H 0.797656 1.013267 0.491799 0.106 Uiso 1 1 calc R U . . .
C5 C 0.7533(5) 0.9292(4) 0.51610(15) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.785350 0.949991 0.529940 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6973(4) 0.8597(3) 0.51836(13) 0.0556(18) Uani 1 1 d . . . . .
C7 C 0.7204(4) 0.8419(4) 0.56306(13) 0.0549(17) Uani 1 1 d . . . . .
H7 H 0.749517 0.890822 0.563348 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7216(4) 0.8052(3) 0.58590(12) 0.0482(15) Uani 1 1 d . . . . .
C9 C 0.7670(4) 0.8454(4) 0.60698(13) 0.0560(17) Uani 1 1 d . . . . .
H9 H 0.793017 0.894464 0.605412 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7741(4) 0.8144(4) 0.62977(14) 0.0572(17) Uani 1 1 d . . . . .
C11 C 0.7331(4) 0.7392(4) 0.63096(13) 0.0519(16) Uani 1 1 d . . . . .
H11 H 0.737266 0.717273 0.646112 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6880(3) 0.6965(3) 0.61152(12) 0.0465(14) Uani 1 1 d . . . . .
C13 C 0.6792(3) 0.7295(3) 0.58818(11) 0.0432(14) Uani 1 1 d . . . . .
C14 C 0.8196(4) 0.8535(4) 0.65370(15) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.8608(7) 0.9329(5) 0.6493(2) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.898417 0.944315 0.636915 0.177 Uiso 1 1 calc R U . . .
H15B H 0.880313 0.956406 0.665803 0.177 Uiso 1 1 calc R U . . .
H15C H 0.829662 0.948231 0.642347 0.177 Uiso 1 1 calc R U . . .
C16 C 0.7709(5) 0.8375(6) 0.67828(16) 0.090(3) Uani 1 1 d . . . . .
H16A H 0.735099 0.849583 0.674398 0.135 Uiso 1 1 calc R U . . .
H16B H 0.798698 0.865029 0.693063 0.135 Uiso 1 1 calc R U . . .
H16C H 0.748770 0.788047 0.682535 0.135 Uiso 1 1 calc R U . . .
C17 C 0.8717(5) 0.8273(6) 0.6598(2) 0.096(3) Uani 1 1 d . . . . .
H17A H 0.845776 0.777793 0.664076 0.144 Uiso 1 1 calc R U . . .
H17B H 0.900881 0.853264 0.674620 0.144 Uiso 1 1 calc R U . . .
H17C H 0.901081 0.834623 0.644650 0.144 Uiso 1 1 calc R U . . .
C18 C 0.6475(4) 0.6152(4) 0.61404(14) 0.0595(19) Uani 1 1 d . . . . .
C19 C 0.5678(4) 0.5875(5) 0.61482(16) 0.081(3) Uani 1 1 d . . . . .
H19A H 0.556505 0.605687 0.630225 0.121 Uiso 1 1 calc R U . . .
H19B H 0.542879 0.536683 0.615502 0.121 Uiso 1 1 calc R U . . .
H19C H 0.553998 0.602679 0.599206 0.121 Uiso 1 1 calc R U . . .
C20 C 0.6680(5) 0.5836(4) 0.59109(17) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.655195 0.596329 0.574646 0.110 Uiso 1 1 calc R U . . .
H20B H 0.643547 0.532969 0.592747 0.110 Uiso 1 1 calc R U . . .
H20C H 0.718176 0.601645 0.591422 0.110 Uiso 1 1 calc R U . . .
C21 C 0.6686(5) 0.5913(4) 0.63975(16) 0.0864(12) Uani 1 1 d . . . . .
H21A H 0.719266 0.615191 0.641127 0.130 Uiso 1 1 calc R U . . .
H21B H 0.650072 0.541101 0.639222 0.130 Uiso 1 1 calc R U . . .
H21C H 0.649494 0.602993 0.654808 0.130 Uiso 1 1 calc R U . . .
C22 C 0.5149(5) 0.4949(4) 0.55381(17) 0.0864(12) Uani 1 1 d . . . . .
H22 H 0.483464 0.499894 0.564824 0.104 Uiso 1 1 calc R U . . .
C23 C 0.5493(5) 0.5426(4) 0.53313(17) 0.0864(12) Uani 1 1 d . . . . .
C24 C 0.5288(5) 0.4405(4) 0.55745(17) 0.0864(12) Uani 1 1 d . . . . .
H24 H 0.504005 0.406566 0.570349 0.104 Uiso 1 1 calc R U . . .
C25 C 0.5786(5) 0.4353(4) 0.54245(17) 0.0864(12) Uani 1 1 d . . . . .
H25 H 0.590266 0.400586 0.546247 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6105(5) 0.4806(4) 0.52219(17) 0.0864(12) Uani 1 1 d . . . . .
H26 H 0.643286 0.475960 0.511887 0.104 Uiso 1 1 calc R U . . .
C27 C 0.5954(5) 0.5345(4) 0.51624(17) 0.0864(12) Uani 1 1 d . . . . .
C28 C 0.6497(4) 0.5637(4) 0.47382(16) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.658100 0.526495 0.476806 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6707(4) 0.5970(4) 0.44920(13) 0.0550(17) Uani 1 1 d . . . . .
C30 C 0.6694(3) 0.6597(4) 0.44267(13) 0.0508(16) Uani 1 1 d . . . . .
C31 C 0.6889(4) 0.6878(4) 0.41621(13) 0.0538(16) Uani 1 1 d . . . . .
C32 C 0.7057(4) 0.6497(4) 0.39823(15) 0.0619(18) Uani 1 1 d . . . . .
H32 H 0.717224 0.667081 0.381050 0.074 Uiso 1 1 calc R U . . .
C33 C 0.7065(4) 0.5873(4) 0.40409(16) 0.067(2) Uani 1 1 d . . . . .
C34 C 0.6905(4) 0.5633(4) 0.42991(17) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.692886 0.523395 0.434735 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6871(4) 0.7546(4) 0.40774(14) 0.0584(18) Uani 1 1 d . . . . .
C36 C 0.7060(6) 0.7730(5) 0.37851(17) 0.088(3) Uani 1 1 d . . . . .
H36A H 0.751543 0.777874 0.375042 0.132 Uiso 1 1 calc R U . . .
H36B H 0.707458 0.816750 0.374526 0.132 Uiso 1 1 calc R U . . .
H36C H 0.670930 0.735913 0.367646 0.132 Uiso 1 1 calc R U . . .
C37 C 0.7417(5) 0.8176(4) 0.42421(17) 0.075(2) Uani 1 1 d . . . . .
H37A H 0.731257 0.807578 0.442703 0.113 Uiso 1 1 calc R U . . .
H37B H 0.739700 0.859280 0.419605 0.113 Uiso 1 1 calc R U . . .
H37C H 0.788284 0.825312 0.420625 0.113 Uiso 1 1 calc R U . . .
C38 C 0.6119(4) 0.7437(4) 0.41150(16) 0.069(2) Uani 1 1 d . . . . .
H38A H 0.578592 0.703355 0.401413 0.104 Uiso 1 1 calc R U . . .
H38B H 0.611083 0.785083 0.405515 0.104 Uiso 1 1 calc R U . . .
H38C H 0.599301 0.735902 0.429907 0.104 Uiso 1 1 calc R U . . .
C39 C 0.7202(6) 0.5456(6) 0.3824(2) 0.106(2) Uani 1 1 d D . . . .
C40 C 0.7640(13) 0.5936(12) 0.3587(4) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H40A H 0.732324 0.594418 0.345671 0.159 Uiso 0.468(14) 1 calc R U P A 1
H40B H 0.791415 0.574925 0.350894 0.159 Uiso 0.468(14) 1 calc R U P A 1
H40C H 0.795058 0.640781 0.364948 0.159 Uiso 0.468(14) 1 calc R U P A 1
C41 C 0.7740(14) 0.5242(15) 0.3940(5) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H41A H 0.820156 0.565548 0.395251 0.159 Uiso 0.468(14) 1 calc R U P A 1
H41B H 0.776028 0.490198 0.382515 0.159 Uiso 0.468(14) 1 calc R U P A 1
H41C H 0.758571 0.503954 0.411270 0.159 Uiso 0.468(14) 1 calc R U P A 1
C42 C 0.6502(10) 0.4769(11) 0.3779(6) 0.106(2) Uani 0.468(14) 1 d D . P A 1
H42A H 0.654949 0.451938 0.363102 0.159 Uiso 0.468(14) 1 calc R U P A 1
H42B H 0.613402 0.487685 0.374368 0.159 Uiso 0.468(14) 1 calc R U P A 1
H42C H 0.638410 0.447812 0.393471 0.159 Uiso 0.468(14) 1 calc R U P A 1
C40A C 0.7896(10) 0.5983(11) 0.3667(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H40D H 0.789510 0.641625 0.363252 0.159 Uiso 0.532(14) 1 calc R U P A 2
H40E H 0.790895 0.577110 0.350181 0.159 Uiso 0.532(14) 1 calc R U P A 2
H40F H 0.830444 0.608285 0.377029 0.159 Uiso 0.532(14) 1 calc R U P A 2
C41A C 0.7354(14) 0.4880(11) 0.3938(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H41D H 0.770214 0.508351 0.407630 0.159 Uiso 0.532(14) 1 calc R U P A 2
H41E H 0.752817 0.470581 0.379992 0.159 Uiso 0.532(14) 1 calc R U P A 2
H41F H 0.692460 0.449588 0.400936 0.159 Uiso 0.532(14) 1 calc R U P A 2
C42A C 0.6594(11) 0.5193(13) 0.3623(4) 0.106(2) Uani 0.532(14) 1 d D . P A 2
H42D H 0.614973 0.492629 0.371367 0.159 Uiso 0.532(14) 1 calc R U P A 2
H42E H 0.664300 0.489652 0.349433 0.159 Uiso 0.532(14) 1 calc R U P A 2
H42F H 0.660825 0.559107 0.353585 0.159 Uiso 0.532(14) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
S1 Ni1 Ni2 50.81(5) . . ?
S2 Ni1 Ni2 53.37(6) . . ?
S2 Ni1 S1 78.49(8) . . ?
O Ni1 Ni2 122.76(15) . . ?
O Ni1 S1 95.89(14) . . ?
O Ni1 S2 174.37(15) . . ?
O Ni1 N1 95.5(2) . . ?
N1 Ni1 Ni2 117.38(15) . . ?
N1 Ni1 S1 167.18(16) . . ?
N1 Ni1 S2 90.07(17) . . ?
S1 Ni2 Ni1 52.90(6) . . ?
S1 Ni2 S2 78.14(8) . . ?
S2 Ni2 Ni1 50.75(5) . . ?
O1 Ni2 Ni1 128.89(14) . . ?
O1 Ni2 S1 172.68(16) . . ?
O1 Ni2 S2 97.86(15) . . ?
O1 Ni2 N2 95.5(3) . . ?
N2 Ni2 Ni1 113.62(18) . . ?
N2 Ni2 S1 89.5(2) . . ?
N2 Ni2 S2 164.1(2) . . ?
Ni2 S1 Ni1 76.30(6) . . ?
C23 S1 Ni1 114.9(3) . . ?
C23 S1 Ni2 97.9(4) . . ?
Ni1 S2 Ni2 75.88(7) . . ?
C1 S2 Ni1 97.7(2) . . ?
C1 S2 Ni2 115.3(2) . . ?
C13 O Ni1 128.1(4) . . ?
C30 O1 Ni2 126.3(4) . . ?
C6 N1 Ni1 116.6(4) . . ?
C7 N1 Ni1 123.3(4) . . ?
C7 N1 C6 120.1(6) . . ?
C27 N2 Ni2 117.3(6) . . ?
C28 N2 Ni2 122.4(5) . . ?
C28 N2 C27 120.2(7) . . ?
C2 C1 S2 122.3(6) . . ?
C2 C1 C6 121.3(7) . . ?
C6 C1 S2 116.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(9) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 N1 117.8(6) . . ?
C5 C6 N1 124.2(7) . . ?
C5 C6 C1 118.0(6) . . ?
N1 C7 H7 116.2 . . ?
N1 C7 C8 127.5(6) . . ?
C8 C7 H7 116.2 . . ?
C7 C8 C9 117.9(6) . . ?
C7 C8 C13 122.2(6) . . ?
C9 C8 C13 119.9(6) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(6) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.1(6) . . ?
C9 C10 C14 125.9(7) . . ?
C11 C10 C14 118.0(6) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 C10 125.1(6) . . ?
C12 C11 H11 117.4 . . ?
C11 C12 C13 118.4(6) . . ?
C11 C12 C18 121.7(6) . . ?
C13 C12 C18 119.9(6) . . ?
O C13 C8 122.4(5) . . ?
O C13 C12 119.6(6) . . ?
C8 C13 C12 117.9(6) . . ?
C10 C14 C16 109.1(7) . . ?
C10 C14 C17 110.3(7) . . ?
C15 C14 C10 111.7(7) . . ?
C15 C14 C16 108.7(8) . . ?
C15 C14 C17 109.1(8) . . ?
C17 C14 C16 107.8(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C21 111.1(6) . . ?
C19 C18 C12 110.0(7) . . ?
C19 C18 C21 108.4(7) . . ?
C20 C18 C12 109.1(6) . . ?
C20 C18 C19 111.9(6) . . ?
C20 C18 C21 106.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 120.9 . . ?
C24 C22 H22 120.9 . . ?
C24 C22 C23 118.2(11) . . ?
C22 C23 S1 121.8(9) . . ?
C27 C23 S1 116.9(6) . . ?
C27 C23 C22 121.1(9) . . ?
C22 C24 H24 119.3 . . ?
C25 C24 C22 121.5(9) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(11) . . ?
C27 C26 H26 119.1 . . ?
C23 C27 N2 117.4(8) . . ?
C23 C27 C26 117.4(8) . . ?
C26 C27 N2 125.0(10) . . ?
N2 C28 H28 116.1 . . ?
N2 C28 C29 127.7(7) . . ?
C29 C28 H28 116.1 . . ?
C28 C29 C30 123.1(7) . . ?
C28 C29 C34 116.9(7) . . ?
C34 C29 C30 119.9(7) . . ?
O1 C30 C29 121.9(6) . . ?
O1 C30 C31 119.4(6) . . ?
C29 C30 C31 118.7(6) . . ?
C30 C31 C35 121.2(6) . . ?
C32 C31 C30 117.3(7) . . ?
C32 C31 C35 121.4(6) . . ?
C31 C32 H32 117.5 . . ?
C31 C32 C33 125.1(7) . . ?
C33 C32 H32 117.5 . . ?
C32 C33 C39 121.4(8) . . ?
C34 C33 C32 116.4(7) . . ?
C34 C33 C39 122.1(8) . . ?
C29 C34 H34 118.7 . . ?
C33 C34 C29 122.6(7) . . ?
C33 C34 H34 118.7 . . ?
C31 C35 C37 108.7(6) . . ?
C31 C35 C38 110.3(6) . . ?
C36 C35 C31 112.7(7) . . ?
C36 C35 C37 107.5(7) . . ?
C36 C35 C38 106.5(7) . . ?
C37 C35 C38 111.0(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C40 112.5(12) . . ?
C33 C39 C41 107.6(11) . . ?
C33 C39 C40A 108.9(11) . . ?
C33 C39 C41A 113.1(12) . . ?
C40 C39 C41 100.8(16) . . ?
C42 C39 C33 106.8(11) . . ?
C42 C39 C40 121.3(16) . . ?
C42 C39 C41 106.8(16) . . ?
C41A C39 C40A 105.1(14) . . ?
C42A C39 C33 107.7(10) . . ?
C42A C39 C40A 105.9(15) . . ?
C42A C39 C41A 115.8(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39 C41A H41D 109.5 . . ?
C39 C41A H41E 109.5 . . ?
C39 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C39 C42A H42D 109.5 . . ?
C39 C42A H42E 109.5 . . ?
C39 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 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 Ni2 2.7323(13) . ?
Ni1 S1 2.243(2) . ?
Ni1 S2 2.1817(19) . ?
Ni1 O 1.853(4) . ?
Ni1 N1 1.886(6) . ?
Ni2 S1 2.180(2) . ?
Ni2 S2 2.261(2) . ?
Ni2 O1 1.859(5) . ?
Ni2 N2 1.899(6) . ?
S1 C23 1.777(10) . ?
S2 C1 1.784(8) . ?
O C13 1.302(7) . ?
O1 C30 1.318(8) . ?
N1 C6 1.462(8) . ?
N1 C7 1.292(9) . ?
N2 C27 1.437(10) . ?
N2 C28 1.302(10) . ?
C1 C2 1.380(9) . ?
C1 C6 1.398(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(9) . ?
C8 C9 1.420(9) . ?
C8 C13 1.438(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(10) . ?
C10 C11 1.422(10) . ?
C10 C14 1.525(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(9) . ?
C12 C13 1.443(8) . ?
C12 C18 1.540(9) . ?
C14 C15 1.516(12) . ?
C14 C16 1.555(12) . ?
C14 C17 1.536(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.527(12) . ?
C18 C20 1.526(11) . ?
C18 C21 1.552(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.397(12) . ?
C22 C24 1.376(13) . ?
C23 C27 1.394(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.349(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.403(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(10) . ?
C29 C30 1.422(10) . ?
C29 C34 1.411(10) . ?
C30 C31 1.442(10) . ?
C31 C32 1.398(10) . ?
C31 C35 1.537(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(11) . ?
C33 C34 1.383(11) . ?
C33 C39 1.546(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.531(10) . ?
C35 C37 1.537(11) . ?
C35 C38 1.546(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.56(2) . ?
C39 C41 1.58(2) . ?
C39 C42 1.529(19) . ?
C39 C40A 1.581(19) . ?
C39 C41A 1.563(19) . ?
C39 C42A 1.534(18) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C42A H42D 0.9600 . ?
C42A H42E 0.9600 . ?
C42A H42F 0.9600 . ?
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
Ni1 Ni2 O1 C30 146.0(4) . . . . ?
Ni1 Ni2 N2 C27 37.9(6) . . . . ?
Ni1 Ni2 N2 C28 -146.1(5) . . . . ?
Ni1 S1 C23 C22 103.9(6) . . . . ?
Ni1 S1 C23 C27 -81.7(7) . . . . ?
Ni1 S2 C1 C2 174.4(6) . . . . ?
Ni1 S2 C1 C6 -10.0(5) . . . . ?
Ni1 O C13 C8 -3.2(9) . . . . ?
Ni1 O C13 C12 178.4(4) . . . . ?
Ni1 N1 C6 C1 7.2(8) . . . . ?
Ni1 N1 C6 C5 -172.1(6) . . . . ?
Ni1 N1 C7 C8 8.6(10) . . . . ?
Ni2 Ni1 O C13 136.3(4) . . . . ?
Ni2 Ni1 N1 C6 36.5(5) . . . . ?
Ni2 Ni1 N1 C7 -142.4(5) . . . . ?
Ni2 S1 C23 C22 -177.6(6) . . . . ?
Ni2 S1 C23 C27 -3.2(7) . . . . ?
Ni2 S2 C1 C2 96.4(6) . . . . ?
Ni2 S2 C1 C6 -87.9(5) . . . . ?
Ni2 O1 C30 C29 -18.8(9) . . . . ?
Ni2 O1 C30 C31 161.3(5) . . . . ?
Ni2 N2 C27 C23 11.0(9) . . . . ?
Ni2 N2 C27 C26 -173.7(6) . . . . ?
Ni2 N2 C28 C29 -1.8(11) . . . . ?
S1 Ni1 O C13 -177.2(5) . . . . ?
S1 Ni1 N1 C6 15.3(11) . . . . ?
S1 Ni1 N1 C7 -163.6(6) . . . . ?
S1 Ni2 N2 C27 -10.6(5) . . . . ?
S1 Ni2 N2 C28 165.4(6) . . . . ?
S1 C23 C27 N2 -4.1(10) . . . . ?
S1 C23 C27 C26 -179.7(6) . . . . ?
S2 Ni1 N1 C6 -11.3(4) . . . . ?
S2 Ni1 N1 C7 169.8(5) . . . . ?
S2 Ni2 O1 C30 -169.1(5) . . . . ?
S2 Ni2 N2 C27 27.9(10) . . . . ?
S2 Ni2 N2 C28 -156.1(6) . . . . ?
S2 C1 C2 C3 176.9(6) . . . . ?
S2 C1 C6 N1 3.3(8) . . . . ?
S2 C1 C6 C5 -177.3(6) . . . . ?
O Ni1 N1 C6 168.0(4) . . . . ?
O Ni1 N1 C7 -10.9(6) . . . . ?
O1 Ni2 N2 C27 174.8(5) . . . . ?
O1 Ni2 N2 C28 -9.2(6) . . . . ?
O1 C30 C31 C32 -177.9(6) . . . . ?
O1 C30 C31 C35 -1.3(10) . . . . ?
N1 Ni1 O C13 8.6(5) . . . . ?
N1 C7 C8 C9 179.2(7) . . . . ?
N1 C7 C8 C13 -0.1(11) . . . . ?
N2 Ni2 O1 C30 19.5(5) . . . . ?
N2 C28 C29 C30 7.6(12) . . . . ?
N2 C28 C29 C34 -169.0(7) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C2 C1 C6 N1 179.0(6) . . . . ?
C2 C1 C6 C5 -1.6(10) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C3 C4 C5 C6 -1.1(14) . . . . ?
C4 C5 C6 N1 -179.3(7) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C6 N1 C7 C8 -170.2(6) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C7 N1 C6 C1 -173.9(6) . . . . ?
C7 N1 C6 C5 6.8(10) . . . . ?
C7 C8 C9 C10 -177.4(7) . . . . ?
C7 C8 C13 O -3.0(10) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C8 C9 C10 C14 -177.7(7) . . . . ?
C9 C8 C13 O 177.7(6) . . . . ?
C9 C8 C13 C12 -3.8(9) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C9 C10 C14 C15 -3.0(12) . . . . ?
C9 C10 C14 C16 117.3(9) . . . . ?
C9 C10 C14 C17 -124.6(9) . . . . ?
C10 C11 C12 C13 -1.8(11) . . . . ?
C10 C11 C12 C18 177.9(7) . . . . ?
C11 C10 C14 C15 179.2(8) . . . . ?
C11 C10 C14 C16 -60.5(9) . . . . ?
C11 C10 C14 C17 57.6(10) . . . . ?
C11 C12 C13 O -177.8(6) . . . . ?
C11 C12 C13 C8 3.7(9) . . . . ?
C11 C12 C18 C19 116.6(7) . . . . ?
C11 C12 C18 C20 -120.2(7) . . . . ?
C11 C12 C18 C21 -3.4(10) . . . . ?
C13 C8 C9 C10 1.9(11) . . . . ?
C13 C12 C18 C19 -63.7(8) . . . . ?
C13 C12 C18 C20 59.4(8) . . . . ?
C13 C12 C18 C21 176.3(7) . . . . ?
C14 C10 C11 C12 177.9(7) . . . . ?
C18 C12 C13 O 2.5(9) . . . . ?
C18 C12 C13 C8 -176.0(6) . . . . ?
C22 C23 C27 N2 170.3(6) . . . . ?
C22 C23 C27 C26 -5.3(11) . . . . ?
C22 C24 C25 C26 -5.7(12) . . . . ?
C23 C22 C24 C25 4.3(10) . . . . ?
C24 C22 C23 S1 175.4(6) . . . . ?
C24 C22 C23 C27 1.3(10) . . . . ?
C24 C25 C26 C27 1.4(12) . . . . ?
C25 C26 C27 N2 -171.3(7) . . . . ?
C25 C26 C27 C23 4.0(12) . . . . ?
C27 N2 C28 C29 174.1(7) . . . . ?
C28 N2 C27 C23 -165.1(7) . . . . ?
C28 N2 C27 C26 10.2(12) . . . . ?
C28 C29 C30 O1 3.2(10) . . . . ?
C28 C29 C30 C31 -176.9(7) . . . . ?
C28 C29 C34 C33 174.2(7) . . . . ?
C29 C30 C31 C32 2.2(9) . . . . ?
C29 C30 C31 C35 178.8(6) . . . . ?
C30 C29 C34 C33 -2.5(11) . . . . ?
C30 C31 C32 C33 -1.4(11) . . . . ?
C30 C31 C35 C36 -177.0(7) . . . . ?
C30 C31 C35 C37 63.9(8) . . . . ?
C30 C31 C35 C38 -58.1(9) . . . . ?
C31 C32 C33 C34 -1.3(12) . . . . ?
C31 C32 C33 C39 175.3(8) . . . . ?
C32 C31 C35 C36 -0.6(10) . . . . ?
C32 C31 C35 C37 -119.6(7) . . . . ?
C32 C31 C35 C38 118.4(8) . . . . ?
C32 C33 C34 C29 3.2(11) . . . . ?
C32 C33 C39 C40 25.5(17) . . . . ?
C32 C33 C39 C41 135.6(15) . . . . ?
C32 C33 C39 C42 -110.0(16) . . . . ?
C32 C33 C39 C40A 50.9(15) . . . . ?
C32 C33 C39 C41A 167.3(13) . . . . ?
C32 C33 C39 C42A -63.5(16) . . . . ?
C34 C29 C30 O1 179.7(6) . . . . ?
C34 C29 C30 C31 -0.4(10) . . . . ?
C34 C33 C39 C40 -158.1(14) . . . . ?
C34 C33 C39 C41 -48.1(16) . . . . ?
C34 C33 C39 C42 66.3(17) . . . . ?
C34 C33 C39 C40A -132.8(13) . . . . ?
C34 C33 C39 C41A -16.4(16) . . . . ?
C34 C33 C39 C42A 112.8(14) . . . . ?
C35 C31 C32 C33 -178.0(7) . . . . ?
C39 C33 C34 C29 -173.3(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 974.0 64.9 '1.5 C6H6'
2 0.000 0.000 0.500 499.4 0.0 ?
3 0.000 0.500 0.000 7.1 0.4 ?
4 0.333 0.667 0.667 974.0 64.9 '1.5 C6H6'
5 0.167 0.333 0.333 7.1 0.4 ?
6 0.333 0.667 0.167 499.4 0.0 ?
7 0.167 0.833 0.333 7.1 0.4 ?
8 0.333 0.167 0.667 7.1 0.4 ?
9 0.667 0.333 0.333 974.0 64.9 '1.5 C6H6'
10 0.667 0.333 0.833 499.4 0.0 ?
11 0.500 0.500 0.000 7.1 0.4 ?
12 0.500 0.000 0.000 7.1 0.4 ?
13 0.667 0.833 0.333 7.1 0.4 ?
14 0.833 0.167 0.667 7.1 0.4 ?
15 0.833 0.667 0.667 7.1 0.4 ?
