#------------------------------------------------------------------------------
#$Date: 2022-03-11 01:11:05 +0100 (vie 11 de mar de 2022) $
#$Revision: 273630 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/97/7709733.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_7709733
loop_
_publ_author_name
'Dobrov, Anatolie'
'Darvasiová, Denisa'
'Zalibera, Michal'
'Bučinský, Lukáš'
'Jelemenská, Ingrid'
'Rapta, Peter'
'Shova, Sergiu'
'Dumitrescu, Dan G.'
'Andrade, Marta A.'
'Martins, Luísa M. D. R. S.'
'Pombeiro, Armando J. L.'
'Arion, Vladimir B.'
_publ_section_title
;
 Diastereomeric dinickel(ii) complexes with non-innocent
 bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry,
 DFT calculations and use in catalytic oxidation of cyclohexane
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00154C
_journal_year                    2022
_chemical_formula_moiety         'C56 H50 N16 Ni2 S4, 1.6[CHCl3]'
_chemical_formula_sum            'C56 H50 N16 Ni2 S4'
_chemical_formula_weight         1192.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-09 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5994(11)
_cell_length_b                   14.0392(14)
_cell_length_c                   21.2185(17)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.758
_cell_measurement_theta_min      2.349
_cell_volume                     3099.7(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47122
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.313
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.4932
_exptl_absorpt_correction_T_min  0.4175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0986 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.8465.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+0.4384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4063
_reflns_number_total             5708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00154c2.cif
_cod_data_source_block           andokk3_p21n
_cod_database_code               7709733
_shelx_shelxl_version_number     2018/3
_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_max   0.985
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 192 electrons were 
found in a volume of 710Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.6[CHCl3] per Formula Unit 
which account for 186 electrons per unit cell.
;
_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.80491(4) 0.96804(3) 0.04254(2) 0.01758(13) Uani 1 1 d . . . . .
S1 S 0.75331(9) 1.14118(7) 0.20525(4) 0.0257(2) Uani 1 1 d . . . . .
S2 S 0.96244(9) 0.83304(6) -0.10865(4) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.8972(3) 0.9352(2) 0.12156(13) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.8753(3) 0.9894(2) 0.17327(13) 0.0223(7) Uani 1 1 d . . . . .
N5 N 0.7278(3) 1.05524(19) 0.08963(12) 0.0185(6) Uani 1 1 d . . . . .
N6 N 0.6444(3) 1.1323(2) 0.07685(12) 0.0185(6) Uani 1 1 d . . . . .
N10 N 0.7164(3) 0.98943(19) -0.04228(12) 0.0180(6) Uani 1 1 d . . . . .
N11 N 0.7818(3) 0.9558(2) -0.09077(12) 0.0201(6) Uani 1 1 d . . . . .
N13 N 0.9021(3) 0.8918(2) 0.00221(13) 0.0196(6) Uani 1 1 d . . . . .
N14 N 0.9952(3) 0.8290(2) 0.02383(13) 0.0216(6) Uani 1 1 d . . . . .
C1 C 0.9879(3) 0.8694(2) 0.13618(16) 0.0210(7) Uani 1 1 d . . . . .
C4 C 0.7885(3) 1.0545(2) 0.15207(15) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.5518(3) 1.1290(2) 0.02817(15) 0.0178(7) Uani 1 1 d . . . . .
C8 C 0.5137(3) 1.0469(2) -0.01776(15) 0.0185(7) Uani 1 1 d . . . . .
H8 H 0.429727 1.065643 -0.044997 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6030(3) 1.0264(2) -0.06419(15) 0.0176(7) Uani 1 1 d . . . . .
C12 C 0.8739(3) 0.9003(2) -0.06384(15) 0.0182(7) Uani 1 1 d . . . . .
C15 C 1.0330(3) 0.8172(2) 0.08603(16) 0.0204(7) Uani 1 1 d . . . . .
C16 C 0.8366(4) 1.0912(3) 0.27981(17) 0.0331(9) Uani 1 1 d . . . . .
H16A H 0.928539 1.086530 0.279004 0.050 Uiso 1 1 calc R U . . .
H16B H 0.802481 1.027519 0.285520 0.050 Uiso 1 1 calc R U . . .
H16C H 0.824116 1.132203 0.315474 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8817(4) 0.8650(3) -0.18850(16) 0.0260(8) Uani 1 1 d . . . . .
H17A H 0.915450 0.826249 -0.219982 0.039 Uiso 1 1 calc R U . . .
H17B H 0.896606 0.932530 -0.196121 0.039 Uiso 1 1 calc R U . . .
H17C H 0.789296 0.853480 -0.192779 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0466(3) 0.8537(2) 0.20485(16) 0.0207(7) Uani 1 1 d . . . . .
C19 C 0.9718(4) 0.8193(3) 0.24643(17) 0.0275(8) Uani 1 1 d . . . . .
H19 H 0.883096 0.807414 0.230889 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0236(4) 0.8019(3) 0.31031(17) 0.0279(9) Uani 1 1 d . . . . .
H20 H 0.971246 0.777582 0.338299 0.033 Uiso 1 1 calc R U . . .
C21 C 1.1531(4) 0.8204(3) 0.33306(17) 0.0267(8) Uani 1 1 d . . . . .
H21 H 1.189278 0.809385 0.376950 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2291(4) 0.8546(3) 0.29224(16) 0.0249(8) Uani 1 1 d . . . . .
H22 H 1.317666 0.866598 0.307997 0.030 Uiso 1 1 calc R U . . .
C23 C 1.1765(3) 0.8716(2) 0.22776(16) 0.0216(8) Uani 1 1 d . . . . .
H23 H 1.229007 0.895338 0.199665 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4638(4) 1.2146(2) 0.01838(16) 0.0238(8) Uani 1 1 d . . . . .
H24A H 0.382262 1.198607 0.031119 0.036 Uiso 1 1 calc R U . . .
H24B H 0.447709 1.233104 -0.026980 0.036 Uiso 1 1 calc R U . . .
H24C H 0.504536 1.267687 0.044667 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5535(3) 1.0443(2) -0.13302(15) 0.0198(7) Uani 1 1 d . . . . .
C26 C 0.5428(3) 0.9746(3) -0.18035(16) 0.0253(8) Uani 1 1 d . . . . .
H26 H 0.571967 0.911693 -0.169528 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4896(4) 0.9972(3) -0.24300(18) 0.0340(10) Uani 1 1 d . . . . .
H27 H 0.481479 0.948948 -0.274935 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4481(4) 1.0880(3) -0.26025(18) 0.0373(10) Uani 1 1 d . . . . .
H28 H 0.414043 1.102747 -0.303869 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4562(4) 1.1572(3) -0.21379(18) 0.0353(10) Uani 1 1 d . . . . .
H29 H 0.427254 1.220009 -0.225276 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5064(4) 1.1357(3) -0.15063(17) 0.0277(8) Uani 1 1 d . . . . .
H30 H 0.509026 1.183404 -0.118643 0.033 Uiso 1 1 calc R U . . .
C31 C 1.1325(3) 0.7405(2) 0.10117(16) 0.0227(8) Uani 1 1 d . . . . .
C32 C 1.1282(4) 0.6722(3) 0.14786(18) 0.0349(10) Uani 1 1 d . . . . .
H32 H 1.063672 0.675830 0.173314 0.042 Uiso 1 1 calc R U . . .
C33 C 1.2172(5) 0.5984(3) 0.15786(19) 0.0413(11) Uani 1 1 d . . . . .
H33 H 1.213932 0.552693 0.190517 0.050 Uiso 1 1 calc R U . . .
C34 C 1.3096(4) 0.5911(3) 0.1210(2) 0.0418(11) Uani 1 1 d . . . . .
H34 H 1.369235 0.539878 0.127307 0.050 Uiso 1 1 calc R U . . .
C35 C 1.3154(4) 0.6586(3) 0.0748(2) 0.0455(11) Uani 1 1 d . . . . .
H35 H 1.380993 0.654782 0.049951 0.055 Uiso 1 1 calc R U . . .
C36 C 1.2268(4) 0.7320(3) 0.0638(2) 0.0339(9) Uani 1 1 d . . . . .
H36 H 1.230331 0.776905 0.030713 0.041 Uiso 1 1 calc R U . . .
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 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3576 1.0944 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1212 0.1207 '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
N2 Ni1 N5 83.52(12) . . y
N2 Ni1 N10 173.73(12) . . y
N5 Ni1 N10 102.55(12) . . y
N13 Ni1 N2 91.77(12) . . y
N13 Ni1 N5 171.46(13) . . y
N13 Ni1 N10 82.40(12) . . y
C4 S1 C16 99.59(17) . . ?
C12 S2 C17 99.79(16) . . ?
N3 N2 Ni1 116.3(2) . . ?
C1 N2 Ni1 128.8(2) . . ?
C1 N2 N3 114.8(3) . . ?
C4 N3 N2 108.8(3) . . ?
N6 N5 Ni1 137.2(2) . . ?
C4 N5 Ni1 110.1(2) . . ?
C4 N5 N6 111.2(3) . . ?
C7 N6 N5 119.3(3) . . ?
N11 N10 Ni1 114.4(2) . . ?
C9 N10 Ni1 131.1(2) . . ?
C9 N10 N11 114.5(3) . . ?
C12 N11 N10 108.1(3) . . ?
N14 N13 Ni1 132.6(2) . . ?
N14 N13 C12 114.1(3) . . ?
C12 N13 Ni1 113.3(2) . . ?
C15 N14 N13 119.4(3) . . ?
N2 C1 C15 120.4(3) . . ?
N2 C1 C18 118.8(3) . . ?
C15 C1 C18 120.7(3) . . ?
N3 C4 S1 119.0(3) . . ?
N3 C4 N5 120.7(3) . . ?
N5 C4 S1 120.3(3) . . ?
N6 C7 C8 128.0(3) . . ?
N6 C7 C24 116.1(3) . . ?
C24 C7 C8 115.8(3) . . ?
C7 C8 C8 112.4(3) . 3_675 ?
C7 C8 H8 105.7 . . ?
C7 C8 C9 116.1(3) . . ?
C8 C8 H8 105.7 3_675 . ?
C9 C8 C8 110.3(3) . 3_675 ?
C9 C8 H8 105.7 . . ?
N10 C9 C8 119.2(3) . . ?
N10 C9 C25 123.2(3) . . ?
C25 C9 C8 117.5(3) . . ?
N11 C12 S2 121.8(2) . . ?
N11 C12 N13 119.9(3) . . ?
N13 C12 S2 118.3(2) . . ?
N14 C15 C1 126.5(3) . . ?
N14 C15 C31 111.9(3) . . ?
C1 C15 C31 121.6(3) . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C1 119.6(3) . . ?
C19 C18 C23 119.3(3) . . ?
C23 C18 C1 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.7(3) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 124.0(3) . . ?
C26 C25 C30 118.4(3) . . ?
C30 C25 C9 117.4(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C15 122.2(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C15 119.4(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(4) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
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 N2 1.832(3) . y
Ni1 N5 1.864(3) . y
Ni1 N10 1.889(3) . y
Ni1 N13 1.809(3) . y
S1 C4 1.747(3) . ?
S1 C16 1.801(4) . ?
S2 C12 1.736(3) . ?
S2 C17 1.803(3) . ?
N2 N3 1.391(4) . ?
N2 C1 1.327(4) . ?
N3 C4 1.314(4) . ?
N5 N6 1.390(4) . ?
N5 C4 1.358(4) . ?
N6 C7 1.283(4) . ?
N10 N11 1.426(4) . ?
N10 C9 1.310(4) . ?
N11 C12 1.294(4) . ?
N13 N14 1.338(4) . ?
N13 C12 1.381(4) . ?
N14 C15 1.315(4) . ?
C1 C15 1.445(5) . ?
C1 C18 1.488(5) . ?
C7 C8 1.513(5) . ?
C7 C24 1.511(5) . ?
C8 C8 1.573(6) 3_675 ?
C8 H8 1.0000 . ?
C8 C9 1.518(4) . ?
C9 C25 1.476(4) . ?
C15 C31 1.499(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.381(5) . ?
C18 C23 1.393(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(5) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.391(5) . ?
C25 C30 1.402(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
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 N2 N3 C4 0.3(3) . . . . ?
Ni1 N2 C1 C15 4.8(5) . . . . ?
Ni1 N2 C1 C18 -178.1(2) . . . . ?
Ni1 N5 N6 C7 37.9(5) . . . . ?
Ni1 N5 C4 S1 170.37(17) . . . . ?
Ni1 N5 C4 N3 -9.0(4) . . . . ?
Ni1 N10 N11 C12 13.7(3) . . . . ?
Ni1 N10 C9 C8 -8.7(5) . . . . ?
Ni1 N10 C9 C25 175.1(2) . . . . ?
Ni1 N13 N14 C15 -2.4(5) . . . . ?
Ni1 N13 C12 S2 178.62(17) . . . . ?
Ni1 N13 C12 N11 -2.8(4) . . . . ?
N2 Ni1 N5 N6 170.5(3) . . . . ?
N2 Ni1 N5 C4 6.6(2) . . . . ?
N2 Ni1 N13 N14 6.3(3) . . . . ?
N2 Ni1 N13 C12 -173.9(2) . . . . ?
N2 N3 C4 S1 -173.6(2) . . . . ?
N2 N3 C4 N5 5.8(4) . . . . ?
N2 C1 C15 N14 1.7(6) . . . . ?
N2 C1 C15 C31 -178.2(3) . . . . ?
N2 C1 C18 C19 64.9(4) . . . . ?
N2 C1 C18 C23 -116.2(4) . . . . ?
N3 N2 C1 C15 -171.3(3) . . . . ?
N3 N2 C1 C18 5.8(4) . . . . ?
N5 Ni1 N2 N3 -4.0(2) . . . . ?
N5 Ni1 N2 C1 179.9(3) . . . . ?
N5 Ni1 N10 N11 160.3(2) . . . . ?
N5 Ni1 N10 C9 -22.7(3) . . . . ?
N5 N6 C7 C8 3.8(5) . . . . ?
N5 N6 C7 C24 178.8(3) . . . . ?
N6 N5 C4 S1 2.0(4) . . . . ?
N6 N5 C4 N3 -177.3(3) . . . . ?
N6 C7 C8 C8 56.1(5) . . . 3_675 ?
N6 C7 C8 C9 -72.1(4) . . . . ?
N10 Ni1 N5 N6 -11.1(3) . . . . ?
N10 Ni1 N5 C4 -175.0(2) . . . . ?
N10 Ni1 N13 N14 -171.4(3) . . . . ?
N10 Ni1 N13 C12 8.4(2) . . . . ?
N10 N11 C12 S2 171.4(2) . . . . ?
N10 N11 C12 N13 -7.1(4) . . . . ?
N10 C9 C25 C26 56.2(5) . . . . ?
N10 C9 C25 C30 -128.4(4) . . . . ?
N11 N10 C9 C8 168.2(3) . . . . ?
N11 N10 C9 C25 -8.0(4) . . . . ?
N13 Ni1 N2 N3 168.8(2) . . . . ?
N13 Ni1 N2 C1 -7.2(3) . . . . ?
N13 Ni1 N10 N11 -12.6(2) . . . . ?
N13 Ni1 N10 C9 164.3(3) . . . . ?
N13 N14 C15 C1 -3.0(5) . . . . ?
N13 N14 C15 C31 176.9(3) . . . . ?
N14 N13 C12 S2 -1.5(4) . . . . ?
N14 N13 C12 N11 177.1(3) . . . . ?
N14 C15 C31 C32 -135.5(4) . . . . ?
N14 C15 C31 C36 38.9(5) . . . . ?
C1 N2 N3 C4 176.9(3) . . . . ?
C1 C15 C31 C32 44.4(5) . . . . ?
C1 C15 C31 C36 -141.1(4) . . . . ?
C1 C18 C19 C20 178.6(3) . . . . ?
C1 C18 C23 C22 -178.9(3) . . . . ?
C4 N5 N6 C7 -158.3(3) . . . . ?
C7 C8 C9 N10 71.0(4) . . . . ?
C7 C8 C9 C25 -112.6(3) . . . . ?
C8 C8 C9 N10 -58.3(5) 3_675 . . . ?
C8 C8 C9 C25 118.2(4) 3_675 . . . ?
C8 C9 C25 C26 -120.1(4) . . . . ?
C8 C9 C25 C30 55.3(4) . . . . ?
C9 N10 N11 C12 -163.7(3) . . . . ?
C9 C25 C26 C27 176.9(3) . . . . ?
C9 C25 C30 C29 -178.7(3) . . . . ?
C12 N13 N14 C15 177.8(3) . . . . ?
C15 C1 C18 C19 -118.1(4) . . . . ?
C15 C1 C18 C23 60.8(5) . . . . ?
C15 C31 C32 C33 175.8(4) . . . . ?
C15 C31 C36 C35 -176.5(4) . . . . ?
C16 S1 C4 N3 -10.8(3) . . . . ?
C16 S1 C4 N5 169.8(3) . . . . ?
C17 S2 C12 N11 -1.9(3) . . . . ?
C17 S2 C12 N13 176.6(3) . . . . ?
C18 C1 C15 N14 -175.2(3) . . . . ?
C18 C1 C15 C31 4.8(5) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C18 C23 C22 0.1(5) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C24 C7 C8 C8 -118.8(4) . . . 3_675 ?
C24 C7 C8 C9 112.9(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 -3.1(5) . . . . ?
C26 C27 C28 C29 -1.9(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C25 2.1(6) . . . . ?
C30 C25 C26 C27 1.6(5) . . . . ?
C31 C32 C33 C34 -1.0(7) . . . . ?
C32 C31 C36 C35 -1.8(6) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C36 -1.9(7) . . . . ?
C34 C35 C36 C31 2.1(7) . . . . ?
C36 C31 C32 C33 1.3(6) . . . . ?
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 -0.446 0.000 0.500 355.0 95.5 '1.6 CHCl3'
2 -0.218 0.500 0.000 355.0 95.5 '1.6 CHCl3'
