#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:14:42 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714914.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_7714914
loop_
_publ_author_name
'Pavun, Anna'
'Niess, Raffael'
'Scheibel, Lucas A.'
'Seidl, Michael'
'Hohloch, Stephan'
_publ_section_title
;
 A mesoionic carbene stabilized nickel(II) hydroxide complex: a facile
 precursor for C-H activation chemistry.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2749
_journal_page_last               2761
_journal_paper_doi               10.1039/d3dt03746k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C39 H46 N8 Ni O2 S, 1[C6H6]'
_chemical_formula_sum            'C45 H52 N8 Ni O2 S'
_chemical_formula_weight         827.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-21
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3158(15)
_cell_length_b                   21.3714(16)
_cell_length_c                   12.1193(11)
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      21.953
_cell_measurement_theta_min      2.211
_cell_volume                     4202.0(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest, PhotonIII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            95811
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.906
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0655 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8834.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0528
_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)+(0.0815P)²+1.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5626
_reflns_number_total             7819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03746k2.cif
_cod_data_source_block           sh_130m
_cod_depositor_comments
'Adding full bibliography for 7714908--7714920.cif.'
_cod_database_code               7714914
_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   0.983
_shelx_estimated_absorpt_t_min   0.807
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C9(H9A,H9B), C12(H12A,H12B), C6(H6A,
 H6B), C10(H10A,H10B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C15(H15), C17(H17), C20(H20), C41(H41), C45(H45), C42(H42), C44(H44)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C46(H46A,H46B,
 H46C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F), C26A(H26D,H26E,H26F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 870Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H6] per Asymmetric Unit 
which account for 168 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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.52442(2) 0.47641(2) 0.68450(3) 0.02877(14) Uani 1 1 d . . . . .
S40 S 0.48671(6) 0.39451(4) 0.86575(7) 0.0367(2) Uani 1 1 d . . . . .
O41 O 0.47779(16) 0.33535(10) 0.8092(2) 0.0442(6) Uani 1 1 d . . . . .
N2 N 0.56378(16) 0.37077(11) 0.5425(2) 0.0303(6) Uani 1 1 d . . . . .
O40 O 0.45503(17) 0.39763(11) 0.9725(2) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.58717(16) 0.60048(11) 0.7576(2) 0.0299(6) Uani 1 1 d . . . . .
N10 N 0.62697(16) 0.48942(11) 0.6342(2) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.53421(17) 0.32119(11) 0.4815(2) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.56977(17) 0.65849(11) 0.7921(2) 0.0338(6) Uani 1 1 d . . . . .
N40 N 0.44824(17) 0.44918(12) 0.7870(2) 0.0328(6) Uani 1 1 d . . . . .
N6 N 0.45488(17) 0.32280(12) 0.4959(2) 0.0322(6) Uani 1 1 d . . . . .
N5 N 0.48935(16) 0.65504(11) 0.7960(2) 0.0314(6) Uani 1 1 d . . . . .
C23 C 0.64982(19) 0.38456(14) 0.5511(2) 0.0305(7) Uani 1 1 d . . . . .
C2 C 0.5072(2) 0.40263(14) 0.5966(3) 0.0320(7) Uani 1 1 d . . . . .
C5 C 0.3651(2) 0.58885(14) 0.7573(3) 0.0340(7) Uani 1 1 d . . . . .
H5A H 0.353248 0.548184 0.791296 0.041 Uiso 1 1 calc R U . . .
H5B H 0.343056 0.587344 0.678014 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6834(2) 0.53341(14) 0.6763(3) 0.0328(7) Uani 1 1 d . . . . .
C4 C 0.4345(2) 0.36985(14) 0.5624(3) 0.0341(7) Uani 1 1 d . . . . .
C1 C 0.52135(19) 0.56055(14) 0.7395(2) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.6693(2) 0.58707(14) 0.7370(3) 0.0324(7) Uani 1 1 d . . . . .
C24 C 0.67470(19) 0.44307(14) 0.5929(2) 0.0313(7) Uani 1 1 d . . . . .
C16 C 0.8160(2) 0.61243(16) 0.7539(3) 0.0396(8) Uani 1 1 d . . . . .
C22 C 0.7083(2) 0.34165(15) 0.5235(3) 0.0345(7) Uani 1 1 d . . . . .
H22 H 0.690627 0.301971 0.494699 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7347(2) 0.62549(15) 0.7760(3) 0.0375(7) Uani 1 1 d . . . . .
H15 H 0.724369 0.661409 0.818640 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4566(2) 0.59862(14) 0.7661(3) 0.0306(7) Uani 1 1 d . . . . .
C11 C 0.4462(2) 0.71009(14) 0.8333(3) 0.0361(7) Uani 1 1 d . . . . .
H11A H 0.470778 0.748774 0.806161 0.043 Uiso 1 1 calc R U . . .
H11B H 0.451167 0.711474 0.915364 0.043 Uiso 1 1 calc R U . . .
C18 C 0.7652(2) 0.51868(15) 0.6580(3) 0.0348(7) Uani 1 1 d . . . . .
C19 C 0.7597(2) 0.45801(15) 0.6043(3) 0.0356(7) Uani 1 1 d . . . . .
C17 C 0.8305(2) 0.55842(16) 0.6955(3) 0.0411(8) Uani 1 1 d . . . . .
H17 H 0.884987 0.548352 0.680845 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3216(2) 0.64167(14) 0.8157(3) 0.0374(7) Uani 1 1 d . . . . .
H7A H 0.261651 0.640492 0.791721 0.045 Uiso 1 1 calc R U . . .
H7B H 0.329612 0.635203 0.896999 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8559(2) 0.30524(16) 0.5110(3) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.7929(2) 0.35566(15) 0.5372(3) 0.0356(7) Uani 1 1 d . . . . .
C40 C 0.5944(2) 0.40797(15) 0.8887(3) 0.0382(8) Uani 1 1 d . . . . .
C9 C 0.3563(2) 0.70540(15) 0.7873(3) 0.0380(8) Uani 1 1 d . . . . .
H9A H 0.351066 0.710930 0.705799 0.046 Uiso 1 1 calc R U . . .
H9B H 0.324437 0.739022 0.819374 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8174(2) 0.41430(16) 0.5761(3) 0.0388(8) Uani 1 1 d . . . . .
H20 H 0.874258 0.424944 0.583634 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3996(2) 0.27336(15) 0.4479(3) 0.0372(7) Uani 1 1 d . . . . .
H12A H 0.428329 0.232509 0.453631 0.045 Uiso 1 1 calc R U . . .
H12B H 0.383133 0.282186 0.368434 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3486(2) 0.37767(16) 0.5907(3) 0.0375(7) Uani 1 1 d . . . . .
H6A H 0.331136 0.421512 0.575971 0.045 Uiso 1 1 calc R U . . .
H6B H 0.347329 0.369613 0.670895 0.045 Uiso 1 1 calc R U . . .
C41 C 0.6233(2) 0.46327(16) 0.9407(3) 0.0457(9) Uani 1 1 d . . . . .
H41 H 0.585709 0.492650 0.965746 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6496(2) 0.36572(18) 0.8512(3) 0.0486(9) Uani 1 1 d . . . . .
H45 H 0.630257 0.328083 0.815715 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3248(2) 0.27092(17) 0.5093(3) 0.0497(9) Uani 1 1 d . . . . .
H10A H 0.339984 0.251684 0.582968 0.060 Uiso 1 1 calc R U . . .
H10B H 0.282958 0.243803 0.468071 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2877(2) 0.33408(17) 0.5251(4) 0.0503(9) Uani 1 1 d . . . . .
H8A H 0.238115 0.329282 0.564834 0.060 Uiso 1 1 calc R U . . .
H8B H 0.270286 0.352820 0.451598 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8859(2) 0.65779(18) 0.7931(4) 0.0502(9) Uani 1 1 d . . . . .
C32 C 0.8488(3) 0.2935(2) 0.3862(3) 0.0555(10) Uani 1 1 d . . . . .
H32A H 0.792560 0.280217 0.360415 0.083 Uiso 1 1 calc R U . . .
H32B H 0.887723 0.260628 0.370120 0.083 Uiso 1 1 calc R U . . .
H32C H 0.861706 0.332098 0.347962 0.083 Uiso 1 1 calc R U . . .
C42 C 0.7072(3) 0.47491(19) 0.9556(4) 0.0612(12) Uani 1 1 d . . . . .
H42 H 0.726714 0.512440 0.991222 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8384(3) 0.24372(19) 0.5690(4) 0.0608(12) Uani 1 1 d . . . . .
H31A H 0.839772 0.250919 0.649006 0.091 Uiso 1 1 calc R U . . .
H31B H 0.880319 0.212735 0.555020 0.091 Uiso 1 1 calc R U . . .
H31C H 0.783796 0.228159 0.539951 0.091 Uiso 1 1 calc R U . . .
C44 C 0.7333(3) 0.3788(2) 0.8657(4) 0.0649(12) Uani 1 1 d . . . . .
H44 H 0.771010 0.350212 0.838563 0.078 Uiso 1 1 calc R U . . .
C43 C 0.7629(3) 0.4332(3) 0.9196(4) 0.0703(14) Uani 1 1 d . . . . .
C30 C 0.9443(3) 0.3247(2) 0.5493(4) 0.0675(13) Uani 1 1 d . . . . .
H30A H 0.957687 0.362937 0.510207 0.101 Uiso 1 1 calc R U . . .
H30B H 0.982063 0.291188 0.532761 0.101 Uiso 1 1 calc R U . . .
H30C H 0.949858 0.332608 0.629364 0.101 Uiso 1 1 calc R U . . .
C46 C 0.8547(3) 0.4461(3) 0.9361(6) 0.108(2) Uani 1 1 d . . . . .
H46A H 0.864580 0.490615 0.923580 0.161 Uiso 1 1 calc R U . . .
H46B H 0.882459 0.421066 0.883447 0.161 Uiso 1 1 calc R U . . .
H46C H 0.876409 0.434918 1.012099 0.161 Uiso 1 1 calc R U . . .
C26 C 0.9714(5) 0.6323(5) 0.7747(11) 0.081(4) Uani 0.525(10) 1 d . . P A 1
H26A H 1.013994 0.660216 0.810296 0.121 Uiso 0.525(10) 1 calc R U P A 1
H26B H 0.976465 0.630159 0.694913 0.121 Uiso 0.525(10) 1 calc R U P A 1
H26C H 0.978311 0.590413 0.807061 0.121 Uiso 0.525(10) 1 calc R U P A 1
C27 C 0.8883(6) 0.6671(6) 0.9198(8) 0.075(4) Uani 0.525(10) 1 d . . P A 1
H27A H 0.900432 0.627136 0.957568 0.112 Uiso 0.525(10) 1 calc R U P A 1
H27B H 0.834700 0.682646 0.937589 0.112 Uiso 0.525(10) 1 calc R U P A 1
H27C H 0.931228 0.697598 0.944715 0.112 Uiso 0.525(10) 1 calc R U P A 1
C28 C 0.8705(7) 0.7202(5) 0.7367(11) 0.094(5) Uani 0.525(10) 1 d . . P A 1
H28A H 0.913160 0.749997 0.765742 0.140 Uiso 0.525(10) 1 calc R U P A 1
H28B H 0.816258 0.735999 0.751091 0.140 Uiso 0.525(10) 1 calc R U P A 1
H28C H 0.872119 0.715320 0.656535 0.140 Uiso 0.525(10) 1 calc R U P A 1
C27A C 0.8558(6) 0.7137(5) 0.8563(12) 0.077(4) Uani 0.475(10) 1 d . . P A 2
H27D H 0.840385 0.699629 0.928219 0.116 Uiso 0.475(10) 1 calc R U P A 2
H27E H 0.807751 0.732371 0.813123 0.116 Uiso 0.475(10) 1 calc R U P A 2
H27F H 0.899908 0.744839 0.867942 0.116 Uiso 0.475(10) 1 calc R U P A 2
C28A C 0.9201(8) 0.6826(6) 0.6877(10) 0.086(5) Uani 0.475(10) 1 d . . P A 2
H28D H 0.962906 0.713872 0.708379 0.129 Uiso 0.475(10) 1 calc R U P A 2
H28E H 0.875345 0.701859 0.638859 0.129 Uiso 0.475(10) 1 calc R U P A 2
H28F H 0.943705 0.647874 0.648790 0.129 Uiso 0.475(10) 1 calc R U P A 2
C26A C 0.9506(7) 0.6230(5) 0.8690(13) 0.085(5) Uani 0.475(10) 1 d . . P A 2
H26D H 0.969669 0.586486 0.829920 0.127 Uiso 0.475(10) 1 calc R U P A 2
H26E H 0.926465 0.609101 0.935552 0.127 Uiso 0.475(10) 1 calc R U P A 2
H26F H 0.997245 0.650818 0.890470 0.127 Uiso 0.475(10) 1 calc R U P A 2
H40 H 0.437(2) 0.4768(15) 0.835(3) 0.033(9) Uiso 1 1 d . . . . .
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
N10 Ni1 N40 156.20(12) . . ?
N10 Ni1 C2 91.43(12) . . ?
N10 Ni1 C1 91.80(12) . . ?
C2 Ni1 N40 92.47(12) . . ?
C2 Ni1 C1 163.83(13) . . ?
C1 Ni1 N40 90.94(12) . . ?
O41 S40 O40 116.06(15) . . ?
O41 S40 N40 110.21(15) . . ?
O41 S40 C40 105.43(16) . . ?
O40 S40 N40 110.28(15) . . ?
O40 S40 C40 107.16(17) . . ?
N40 S40 C40 107.18(15) . . ?
N4 N2 C23 119.5(2) . . ?
N4 N2 C2 115.6(3) . . ?
C2 N2 C23 124.8(3) . . ?
N3 N1 C1 115.8(2) . . ?
N3 N1 C14 118.3(2) . . ?
C1 N1 C14 125.8(2) . . ?
C13 N10 Ni1 124.8(2) . . ?
C13 N10 C24 104.0(3) . . ?
C24 N10 Ni1 124.8(2) . . ?
N6 N4 N2 101.8(2) . . ?
N5 N3 N1 101.7(2) . . ?
Ni1 N40 H40 115(2) . . ?
S40 N40 Ni1 111.43(15) . . ?
S40 N40 H40 102(2) . . ?
N4 N6 C4 113.8(3) . . ?
N4 N6 C12 119.8(3) . . ?
C4 N6 C12 126.3(3) . . ?
N3 N5 C3 114.0(3) . . ?
N3 N5 C11 118.5(2) . . ?
C3 N5 C11 127.5(3) . . ?
C24 C23 N2 117.3(3) . . ?
C22 C23 N2 122.7(3) . . ?
C22 C23 C24 119.9(3) . . ?
N2 C2 Ni1 127.7(2) . . ?
N2 C2 C4 101.7(3) . . ?
C4 C2 Ni1 130.4(2) . . ?
H5A C5 H5B 108.0 . . ?
C3 C5 H5A 109.3 . . ?
C3 C5 H5B 109.3 . . ?
C3 C5 C7 111.6(3) . . ?
C7 C5 H5A 109.3 . . ?
C7 C5 H5B 109.3 . . ?
N10 C13 C14 128.0(3) . . ?
N10 C13 C18 113.3(3) . . ?
C14 C13 C18 118.6(3) . . ?
N6 C4 C2 107.1(3) . . ?
N6 C4 C6 121.2(3) . . ?
C2 C4 C6 131.6(3) . . ?
N1 C1 Ni1 126.1(2) . . ?
N1 C1 C3 101.5(2) . . ?
C3 C1 Ni1 132.3(2) . . ?
C13 C14 N1 118.1(3) . . ?
C15 C14 N1 121.8(3) . . ?
C15 C14 C13 120.1(3) . . ?
N10 C24 C23 128.3(3) . . ?
N10 C24 C19 112.7(3) . . ?
C23 C24 C19 118.8(3) . . ?
C15 C16 C25 120.0(3) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C25 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N5 C3 C5 120.4(3) . . ?
N5 C3 C1 107.1(3) . . ?
C1 C3 C5 132.4(3) . . ?
N5 C11 H11A 110.1 . . ?
N5 C11 H11B 110.1 . . ?
N5 C11 C9 108.1(3) . . ?
H11A C11 H11B 108.4 . . ?
C9 C11 H11A 110.1 . . ?
C9 C11 H11B 110.1 . . ?
C13 C18 C19 104.8(3) . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 C19 134.2(3) . . ?
C24 C19 C18 105.0(3) . . ?
C20 C19 C24 120.3(3) . . ?
C20 C19 C18 134.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C7 C5 110.4(3) . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
C32 C29 C21 109.7(3) . . ?
C32 C29 C31 108.4(3) . . ?
C32 C29 C30 108.4(3) . . ?
C31 C29 C21 110.1(3) . . ?
C30 C29 C21 112.0(3) . . ?
C30 C29 C31 108.1(3) . . ?
C22 C21 C29 119.6(3) . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C29 121.9(3) . . ?
C41 C40 S40 119.3(3) . . ?
C45 C40 S40 120.7(3) . . ?
C45 C40 C41 119.9(4) . . ?
C11 C9 C7 110.1(3) . . ?
C11 C9 H9A 109.6 . . ?
C11 C9 H9B 109.6 . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
N6 C12 H12A 109.9 . . ?
N6 C12 H12B 109.9 . . ?
N6 C12 C10 109.1(3) . . ?
H12A C12 H12B 108.3 . . ?
C10 C12 H12A 109.9 . . ?
C10 C12 H12B 109.9 . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C4 C6 C8 112.9(3) . . ?
H6A C6 H6B 107.8 . . ?
C8 C6 H6A 109.0 . . ?
C8 C6 H6B 109.0 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C45 H45 120.2 . . ?
C44 C45 C40 119.5(4) . . ?
C44 C45 H45 120.2 . . ?
C12 C10 H10A 108.9 . . ?
C12 C10 H10B 108.9 . . ?
C12 C10 C8 113.2(3) . . ?
H10A C10 H10B 107.8 . . ?
C8 C10 H10A 108.9 . . ?
C8 C10 H10B 108.9 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
C10 C8 C6 111.5(3) . . ?
C10 C8 H8A 109.3 . . ?
C10 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C16 C25 C26 112.9(4) . . ?
C16 C25 C27 109.2(4) . . ?
C16 C25 C28A 106.5(5) . . ?
C26 C25 C27 105.3(7) . . ?
C28 C25 C16 109.6(5) . . ?
C28 C25 C26 111.0(7) . . ?
C28 C25 C27 108.7(7) . . ?
C27A C25 C16 112.4(4) . . ?
C27A C25 C28A 108.1(8) . . ?
C26A C25 C16 108.9(5) . . ?
C26A C25 C27A 108.6(8) . . ?
C26A C25 C28A 112.4(8) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 121.0(4) . . ?
C43 C44 H44 119.5 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 C46 121.1(5) . . ?
C44 C43 C46 120.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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 N10 1.862(3) . ?
Ni1 N40 1.937(3) . ?
Ni1 C2 1.907(3) . ?
Ni1 C1 1.921(3) . ?
S40 O41 1.438(2) . ?
S40 O40 1.444(2) . ?
S40 N40 1.595(3) . ?
S40 C40 1.773(4) . ?
N2 N4 1.352(3) . ?
N2 C23 1.427(4) . ?
N2 C2 1.369(4) . ?
N1 N3 1.348(3) . ?
N1 C1 1.371(4) . ?
N1 C14 1.419(4) . ?
N10 C13 1.376(4) . ?
N10 C24 1.386(4) . ?
N4 N6 1.325(4) . ?
N3 N5 1.320(4) . ?
N40 H40 0.86(4) . ?
N6 C4 1.352(4) . ?
N6 C12 1.469(4) . ?
N5 C3 1.353(4) . ?
N5 C11 1.467(4) . ?
C23 C24 1.393(4) . ?
C23 C22 1.389(4) . ?
C2 C4 1.401(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C3 1.499(4) . ?
C5 C7 1.545(4) . ?
C13 C14 1.395(4) . ?
C13 C18 1.411(4) . ?
C4 C6 1.487(4) . ?
C1 C3 1.398(4) . ?
C14 C15 1.389(4) . ?
C24 C19 1.416(4) . ?
C16 C15 1.409(5) . ?
C16 C17 1.387(5) . ?
C16 C25 1.533(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.406(5) . ?
C15 H15 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.516(5) . ?
C18 C19 1.449(4) . ?
C18 C17 1.400(5) . ?
C19 C20 1.394(5) . ?
C17 H17 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.528(4) . ?
C29 C21 1.545(4) . ?
C29 C32 1.525(5) . ?
C29 C31 1.532(5) . ?
C29 C30 1.525(6) . ?
C21 C20 1.383(5) . ?
C40 C41 1.398(5) . ?
C40 C45 1.386(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 H20 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.495(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.523(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.500(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C25 C26 1.535(10) . ?
C25 C27 1.545(10) . ?
C25 C28 1.509(11) . ?
C25 C27A 1.528(10) . ?
C25 C28A 1.541(12) . ?
C25 C26A 1.519(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.377(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.395(7) . ?
C43 C46 1.515(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
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 N10 C13 C14 -20.6(5) . . . . ?
Ni1 N10 C13 C18 156.2(2) . . . . ?
Ni1 N10 C24 C23 20.1(4) . . . . ?
Ni1 N10 C24 C19 -155.1(2) . . . . ?
Ni1 C2 C4 N6 176.5(2) . . . . ?
Ni1 C2 C4 C6 -6.3(5) . . . . ?
Ni1 C1 C3 N5 -176.9(2) . . . . ?
Ni1 C1 C3 C5 -2.7(5) . . . . ?
S40 C40 C41 C42 -177.9(3) . . . . ?
S40 C40 C45 C44 177.1(3) . . . . ?
O41 S40 N40 Ni1 -81.57(18) . . . . ?
O41 S40 C40 C41 178.6(3) . . . . ?
O41 S40 C40 C45 1.6(3) . . . . ?
N2 N4 N6 C4 -0.4(3) . . . . ?
N2 N4 N6 C12 -176.2(3) . . . . ?
N2 C23 C24 N10 4.1(5) . . . . ?
N2 C23 C24 C19 179.0(3) . . . . ?
N2 C23 C22 C21 -177.3(3) . . . . ?
N2 C2 C4 N6 1.2(3) . . . . ?
N2 C2 C4 C6 178.5(3) . . . . ?
O40 S40 N40 Ni1 148.99(16) . . . . ?
O40 S40 C40 C41 -57.2(3) . . . . ?
O40 S40 C40 C45 125.8(3) . . . . ?
N1 N3 N5 C3 0.0(3) . . . . ?
N1 N3 N5 C11 178.7(3) . . . . ?
N1 C1 C3 N5 0.0(3) . . . . ?
N1 C1 C3 C5 174.2(3) . . . . ?
N1 C14 C15 C16 -179.0(3) . . . . ?
N10 C13 C14 N1 -1.6(5) . . . . ?
N10 C13 C14 C15 178.1(3) . . . . ?
N10 C13 C18 C19 -3.2(4) . . . . ?
N10 C13 C18 C17 -180.0(3) . . . . ?
N10 C24 C19 C18 0.4(4) . . . . ?
N10 C24 C19 C20 174.4(3) . . . . ?
N4 N2 C23 C24 165.9(3) . . . . ?
N4 N2 C23 C22 -16.5(4) . . . . ?
N4 N2 C2 Ni1 -177.1(2) . . . . ?
N4 N2 C2 C4 -1.6(3) . . . . ?
N4 N6 C4 C2 -0.5(4) . . . . ?
N4 N6 C4 C6 -178.1(3) . . . . ?
N4 N6 C12 C10 158.3(3) . . . . ?
N3 N1 C1 Ni1 177.2(2) . . . . ?
N3 N1 C1 C3 0.0(3) . . . . ?
N3 N1 C14 C13 -164.4(3) . . . . ?
N3 N1 C14 C15 15.9(4) . . . . ?
N3 N5 C3 C5 -175.0(3) . . . . ?
N3 N5 C3 C1 0.0(4) . . . . ?
N3 N5 C11 C9 157.0(3) . . . . ?
N40 Ni1 N10 C13 -71.6(4) . . . . ?
N40 Ni1 N10 C24 75.6(4) . . . . ?
N40 S40 C40 C41 61.2(3) . . . . ?
N40 S40 C40 C45 -115.9(3) . . . . ?
N6 C4 C6 C8 -8.0(5) . . . . ?
N6 C12 C10 C8 47.5(4) . . . . ?
N5 C11 C9 C7 51.9(3) . . . . ?
C23 N2 N4 N6 178.4(2) . . . . ?
C23 N2 C2 Ni1 6.1(4) . . . . ?
C23 N2 C2 C4 -178.5(3) . . . . ?
C23 C24 C19 C18 -175.2(3) . . . . ?
C23 C24 C19 C20 -1.2(5) . . . . ?
C23 C22 C21 C29 176.9(3) . . . . ?
C23 C22 C21 C20 -1.9(5) . . . . ?
C2 Ni1 N10 C13 -171.0(3) . . . . ?
C2 Ni1 N10 C24 -23.8(3) . . . . ?
C2 N2 N4 N6 1.4(3) . . . . ?
C2 N2 C23 C24 -17.4(4) . . . . ?
C2 N2 C23 C22 160.3(3) . . . . ?
C2 C4 C6 C8 175.1(3) . . . . ?
C5 C7 C9 C11 -64.6(4) . . . . ?
C13 N10 C24 C23 172.8(3) . . . . ?
C13 N10 C24 C19 -2.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C18 C19 C24 1.6(3) . . . . ?
C13 C18 C19 C20 -171.1(4) . . . . ?
C13 C18 C17 C16 1.6(5) . . . . ?
C4 N6 C12 C10 -16.9(4) . . . . ?
C4 C6 C8 C10 37.8(4) . . . . ?
C1 Ni1 N10 C13 24.8(3) . . . . ?
C1 Ni1 N10 C24 172.1(3) . . . . ?
C1 N1 N3 N5 0.0(3) . . . . ?
C1 N1 C14 C13 11.6(5) . . . . ?
C1 N1 C14 C15 -168.1(3) . . . . ?
C14 N1 N3 N5 176.4(3) . . . . ?
C14 N1 C1 Ni1 1.1(4) . . . . ?
C14 N1 C1 C3 -176.1(3) . . . . ?
C14 C13 C18 C19 173.9(3) . . . . ?
C14 C13 C18 C17 -2.9(5) . . . . ?
C24 N10 C13 C14 -173.4(3) . . . . ?
C24 N10 C13 C18 3.4(4) . . . . ?
C24 C23 C22 C21 0.3(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C22 C23 C24 N10 -173.6(3) . . . . ?
C22 C23 C24 C19 1.3(4) . . . . ?
C22 C21 C20 C19 1.9(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C15 C16 C25 C26 172.9(7) . . . . ?
C15 C16 C25 C27 56.2(7) . . . . ?
C15 C16 C25 C28 -62.9(8) . . . . ?
C15 C16 C25 C27A 1.0(8) . . . . ?
C15 C16 C25 C28A -117.1(7) . . . . ?
C15 C16 C25 C26A 121.4(7) . . . . ?
C3 N5 C11 C9 -24.5(4) . . . . ?
C3 C5 C7 C9 44.0(4) . . . . ?
C11 N5 C3 C5 6.5(5) . . . . ?
C11 N5 C3 C1 -178.5(3) . . . . ?
C18 C13 C14 N1 -178.3(3) . . . . ?
C18 C13 C14 C15 1.4(5) . . . . ?
C18 C19 C20 C21 171.4(3) . . . . ?
C19 C18 C17 C16 -174.1(4) . . . . ?
C17 C16 C15 C14 -2.6(5) . . . . ?
C17 C16 C25 C26 -7.7(8) . . . . ?
C17 C16 C25 C27 -124.4(6) . . . . ?
C17 C16 C25 C28 116.5(7) . . . . ?
C17 C16 C25 C27A -179.6(7) . . . . ?
C17 C16 C25 C28A 62.2(7) . . . . ?
C17 C16 C25 C26A -59.2(8) . . . . ?
C17 C18 C19 C24 177.7(4) . . . . ?
C17 C18 C19 C20 5.0(7) . . . . ?
C7 C5 C3 N5 -15.7(4) . . . . ?
C7 C5 C3 C1 170.7(3) . . . . ?
C29 C21 C20 C19 -176.8(3) . . . . ?
C40 S40 N40 Ni1 32.7(2) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C40 C45 C44 C43 1.4(6) . . . . ?
C12 N6 C4 C2 174.9(3) . . . . ?
C12 N6 C4 C6 -2.7(5) . . . . ?
C12 C10 C8 C6 -60.0(4) . . . . ?
C41 C40 C45 C44 0.0(5) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C41 C42 C43 C46 -180.0(4) . . . . ?
C45 C40 C41 C42 -0.8(5) . . . . ?
C45 C44 C43 C42 -1.9(6) . . . . ?
C45 C44 C43 C46 179.1(4) . . . . ?
C25 C16 C15 C14 176.8(3) . . . . ?
C25 C16 C17 C18 -178.2(3) . . . . ?
C32 C29 C21 C22 69.4(4) . . . . ?
C32 C29 C21 C20 -111.8(4) . . . . ?
C31 C29 C21 C22 -49.8(4) . . . . ?
C31 C29 C21 C20 129.0(4) . . . . ?
C30 C29 C21 C22 -170.2(3) . . . . ?
C30 C29 C21 C20 8.6(5) . . . . ?
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 -0.577 434.7 79.2 '2 C6H6'
2 0.000 0.500 0.223 434.7 79.2 '2 C6H6'
