#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:14:42 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714916.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_7714916
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 H43 N7 Ni O2, C6 H6, 1[C6H6]'
_chemical_formula_sum            'C51 H55 N7 Ni O2'
_chemical_formula_weight         856.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-13 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.549(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1996(9)
_cell_length_b                   16.7302(8)
_cell_length_c                   17.9276(10)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    155.00
_cell_measurement_theta_max      24.291
_cell_measurement_theta_min      2.383
_cell_volume                     4346.7(4)
_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      155.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.0438
_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       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44884
_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         26.424
_diffrn_reflns_theta_min         1.966
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9115.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0525
_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)+(0.0664P)²+4.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3641
_reflns_number_total             4623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03746k2.cif
_cod_data_source_block           sh_322n_0m
_cod_depositor_comments
'Adding full bibliography for 7714908--7714920.cif.'
_cod_database_code               7714916
_shelx_shelxl_version_number     2019/1
_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   0.957
_shelx_estimated_absorpt_t_min   0.845
_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. Restrained distances
 C25-C28 \\sim C25-C28A
 with sigma of 0.02
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
 C25-C27 \\sim C25-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C42(H42), C46(H46), C45(H45), C103(H103), C43(H43),
 C44(H44), C102(H102), C101(H101), C100(H100)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28A(H28D,H28E,
 H28F), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 156 electrons were 
found in a volume of 620Å³ 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, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Ni01 Ni 0.36598(3) 0.500000 0.52488(3) 0.03395(16) Uani 1 2 d S T P . .
O40 O 0.2590(2) 0.500000 0.43563(16) 0.0455(7) Uani 1 2 d S T P . .
N1 N 0.42113(15) 0.66656(12) 0.57435(12) 0.0363(5) Uani 1 1 d . . . . .
O41 O 0.1755(2) 0.500000 0.51754(19) 0.0584(8) Uani 1 2 d S T P . .
N5 N 0.37071(16) 0.74134(12) 0.47921(13) 0.0421(5) Uani 1 1 d . . . . .
N10 N 0.4556(2) 0.500000 0.62186(17) 0.0349(7) Uani 1 2 d S T P . .
N3 N 0.42119(17) 0.74334(12) 0.55362(13) 0.0440(6) Uani 1 1 d . . . . .
C13 C 0.48329(18) 0.56509(14) 0.67052(14) 0.0349(5) Uani 1 1 d . . . . .
C40 C 0.1859(3) 0.500000 0.4531(2) 0.0381(8) Uani 1 2 d S T P . .
C3 C 0.33958(19) 0.66782(15) 0.45370(15) 0.0379(6) Uani 1 1 d . . . . .
C1 C 0.37274(17) 0.61512(15) 0.51691(14) 0.0358(6) Uani 1 1 d . . . . .
C14 C 0.46765(18) 0.64570(15) 0.65310(15) 0.0373(6) Uani 1 1 d . . . . .
C18 C 0.52909(18) 0.54297(15) 0.74876(15) 0.0378(6) Uani 1 1 d . . . . .
C15 C 0.49385(19) 0.70248(15) 0.71203(16) 0.0427(6) Uani 1 1 d . . . . .
H15 H 0.481566 0.757319 0.699398 0.051 Uiso 1 1 calc R U . . .
C17 C 0.55586(19) 0.60036(16) 0.80724(15) 0.0418(6) Uani 1 1 d . . . . .
H17 H 0.586559 0.584432 0.859482 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5382(2) 0.68062(16) 0.79011(16) 0.0443(7) Uani 1 1 d . . . . .
C41 C 0.0976(3) 0.500000 0.3819(3) 0.0492(10) Uani 1 2 d S T P . .
C5 C 0.2799(2) 0.65672(17) 0.37105(16) 0.0488(7) Uani 1 1 d . . . . .
H5A H 0.215859 0.646040 0.370983 0.059 Uiso 1 1 calc R U . . .
H5B H 0.301754 0.609404 0.348540 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1018(3) 0.500000 0.3054(3) 0.0572(11) Uani 1 2 d S T P . .
H42 H 0.160195 0.500000 0.296361 0.069 Uiso 1 2 calc R U P . .
C25 C 0.5628(2) 0.74575(16) 0.85394(17) 0.0511(7) Uani 1 1 d D . . . .
C46 C 0.0111(3) 0.500000 0.3927(3) 0.0651(13) Uani 1 2 d S T P . .
H46 H 0.007166 0.500000 0.444623 0.078 Uiso 1 2 calc R U P . .
C45 C -0.0702(4) 0.500000 0.3306(4) 0.0691(14) Uani 1 2 d S T P . .
H45 H -0.128642 0.500000 0.339647 0.083 Uiso 1 2 calc R U P . .
C103 C 0.3268(4) 0.500000 0.7813(4) 0.0788(16) Uani 1 2 d S T P . .
H103 H 0.320302 0.499999 0.726856 0.095 Uiso 1 2 calc R U P . .
C11 C 0.3587(2) 0.81563(17) 0.43288(18) 0.0557(8) Uani 1 1 d . . . . .
H11A H 0.416617 0.828599 0.421090 0.067 Uiso 1 1 calc R U . . .
H11B H 0.344153 0.860401 0.463324 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2802(3) 0.7279(2) 0.32034(19) 0.0630(9) Uani 1 1 d . . . . .
H7A H 0.334410 0.724061 0.300734 0.076 Uiso 1 1 calc R U . . .
H7B H 0.224243 0.725951 0.274457 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2830(3) 0.80549(19) 0.35921(19) 0.0687(10) Uani 1 1 d . . . . .
H9A H 0.223642 0.813369 0.370335 0.082 Uiso 1 1 calc R U . . .
H9B H 0.288277 0.848039 0.322416 0.082 Uiso 1 1 calc R U . . .
C43 C 0.0216(4) 0.500000 0.2418(3) 0.0724(15) Uani 1 2 d S T P . .
H43 H 0.025594 0.500000 0.189915 0.087 Uiso 1 2 calc R U P . .
C44 C -0.0635(4) 0.500000 0.2548(4) 0.0755(16) Uani 1 2 d S T P . .
H44 H -0.118139 0.500000 0.211491 0.091 Uiso 1 2 calc R U P . .
C28 C 0.6360(3) 0.8015(2) 0.8408(3) 0.0650(13) Uani 0.811(5) 1 d D . P A 1
H28A H 0.691107 0.770572 0.841950 0.097 Uiso 0.811(5) 1 calc R U P A 1
H28B H 0.652026 0.841988 0.882246 0.097 Uiso 0.811(5) 1 calc R U P A 1
H28C H 0.611834 0.827790 0.789890 0.097 Uiso 0.811(5) 1 calc R U P A 1
C102 C 0.3316(3) 0.5688(3) 0.8208(3) 0.0983(16) Uani 1 1 d . . . . .
H102 H 0.331602 0.618144 0.794543 0.118 Uiso 1 1 calc R U . . .
C26 C 0.6020(4) 0.7085(2) 0.9366(2) 0.0656(14) Uani 0.811(5) 1 d D . P A 1
H26A H 0.556164 0.672113 0.946506 0.098 Uiso 0.811(5) 1 calc R U P A 1
H26B H 0.616026 0.751040 0.976009 0.098 Uiso 0.811(5) 1 calc R U P A 1
H26C H 0.658458 0.678690 0.939599 0.098 Uiso 0.811(5) 1 calc R U P A 1
C27 C 0.4769(3) 0.7926(2) 0.8532(3) 0.0649(13) Uani 0.811(5) 1 d D . P A 1
H27A H 0.452113 0.819438 0.802622 0.097 Uiso 0.811(5) 1 calc R U P A 1
H27B H 0.492763 0.832622 0.895095 0.097 Uiso 0.811(5) 1 calc R U P A 1
H27C H 0.430398 0.755977 0.861515 0.097 Uiso 0.811(5) 1 calc R U P A 1
C101 C 0.3363(4) 0.5694(3) 0.8979(3) 0.124(2) Uani 1 1 d . . . . .
H101 H 0.337422 0.618891 0.924021 0.149 Uiso 1 1 calc R U . . .
C100 C 0.3395(7) 0.500000 0.9377(5) 0.141(4) Uani 1 2 d S T P . .
H100 H 0.343805 0.500000 0.991656 0.169 Uiso 1 2 calc R U P . .
C28A C 0.5490(14) 0.8311(8) 0.8155(9) 0.061(5) Uani 0.189(5) 1 d D U P A 2
H28D H 0.586218 0.835807 0.779598 0.091 Uiso 0.189(5) 1 calc R U P A 2
H28E H 0.568395 0.871861 0.856460 0.091 Uiso 0.189(5) 1 calc R U P A 2
H28F H 0.483721 0.838866 0.786490 0.091 Uiso 0.189(5) 1 calc R U P A 2
C26A C 0.6680(10) 0.7384(12) 0.8932(11) 0.069(6) Uani 0.189(5) 1 d D U P A 2
H26D H 0.683470 0.683048 0.909775 0.104 Uiso 0.189(5) 1 calc R U P A 2
H26E H 0.686822 0.773756 0.938839 0.104 Uiso 0.189(5) 1 calc R U P A 2
H26F H 0.700506 0.753866 0.855725 0.104 Uiso 0.189(5) 1 calc R U P A 2
C27A C 0.5025(14) 0.7309(12) 0.9035(10) 0.073(6) Uani 0.189(5) 1 d D U P A 2
H27D H 0.439275 0.747045 0.875214 0.110 Uiso 0.189(5) 1 calc R U P A 2
H27E H 0.524714 0.761954 0.951871 0.110 Uiso 0.189(5) 1 calc R U P A 2
H27F H 0.503624 0.673868 0.916140 0.110 Uiso 0.189(5) 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'
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
O40 Ni01 C1 89.36(7) . . ?
O40 Ni01 C1 89.36(7) . 6_565 ?
N10 Ni01 O40 169.96(14) . . ?
N10 Ni01 C1 91.65(7) . . ?
N10 Ni01 C1 91.66(7) . 6_565 ?
C1 Ni01 C1 168.17(15) . 6_565 ?
C40 O40 Ni01 112.9(3) . . ?
N3 N1 C1 116.0(2) . . ?
N3 N1 C14 118.1(2) . . ?
C1 N1 C14 125.9(2) . . ?
N3 N5 C3 113.8(2) . . ?
N3 N5 C11 118.8(2) . . ?
C3 N5 C11 127.3(2) . . ?
C13 N10 Ni01 126.15(15) 6_565 . ?
C13 N10 Ni01 126.16(15) . . ?
C13 N10 C13 104.3(3) . 6_565 ?
N5 N3 N1 101.95(19) . . ?
N10 C13 C14 128.7(2) . . ?
N10 C13 C18 112.7(2) . . ?
C14 C13 C18 118.5(2) . . ?
O40 C40 C41 114.2(3) . . ?
O41 C40 O40 128.7(4) . . ?
O41 C40 C41 117.1(4) . . ?
N5 C3 C1 107.2(2) . . ?
N5 C3 C5 119.7(2) . . ?
C1 C3 C5 133.1(2) . . ?
N1 C1 Ni01 126.61(18) . . ?
N1 C1 C3 101.1(2) . . ?
C3 C1 Ni01 132.08(19) . . ?
C13 C14 N1 117.6(2) . . ?
C15 C14 N1 122.1(2) . . ?
C15 C14 C13 120.2(2) . . ?
C13 C18 C18 105.17(14) . 6_565 ?
C17 C18 C13 120.8(2) . . ?
C17 C18 C18 133.73(15) . 6_565 ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C25 119.4(2) . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C25 122.2(2) . . ?
C42 C41 C40 121.8(4) . . ?
C46 C41 C40 120.5(4) . . ?
C46 C41 C42 117.7(4) . . ?
C3 C5 H5A 109.0 . . ?
C3 C5 H5B 109.0 . . ?
C3 C5 C7 112.9(2) . . ?
H5A C5 H5B 107.8 . . ?
C7 C5 H5A 109.0 . . ?
C7 C5 H5B 109.0 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C16 C25 C26 111.2(2) . . ?
C16 C25 C28A 110.3(6) . . ?
C16 C25 C26A 105.5(7) . . ?
C28 C25 C16 110.1(3) . . ?
C28 C25 C26 107.8(3) . . ?
C27 C25 C16 110.0(3) . . ?
C27 C25 C28 110.4(3) . . ?
C27 C25 C26 107.2(3) . . ?
C26A C25 C28A 104.8(11) . . ?
C27A C25 C16 105.8(7) . . ?
C27A C25 C28A 113.0(12) . . ?
C27A C25 C26A 117.2(11) . . ?
C41 C46 H46 118.7 . . ?
C41 C46 C45 122.6(5) . . ?
C45 C46 H46 118.7 . . ?
C46 C45 H45 120.9 . . ?
C46 C45 C44 118.2(5) . . ?
C44 C45 H45 120.9 . . ?
C102 C103 H103 121.0 6_565 . ?
C102 C103 H103 121.0 . . ?
C102 C103 C102 118.1(6) 6_565 . ?
N5 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
N5 C11 C9 109.7(2) . . ?
H11A C11 H11B 108.2 . . ?
C9 C11 H11A 109.7 . . ?
C9 C11 H11B 109.7 . . ?
C5 C7 H7A 108.6 . . ?
C5 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C9 C7 C5 114.8(3) . . ?
C9 C7 H7A 108.6 . . ?
C9 C7 H7B 108.6 . . ?
C11 C9 H9A 108.4 . . ?
C11 C9 H9B 108.4 . . ?
C7 C9 C11 115.4(3) . . ?
C7 C9 H9A 108.4 . . ?
C7 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(6) . . ?
C44 C43 H43 120.2 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44 119.6 . . ?
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 . . ?
C103 C102 H102 119.4 . . ?
C103 C102 C101 121.3(5) . . ?
C101 C102 H102 119.4 . . ?
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 . . ?
C102 C101 H101 119.6 . . ?
C100 C101 C102 120.8(6) . . ?
C100 C101 H101 119.6 . . ?
C101 C100 C101 117.7(8) . 6_565 ?
C101 C100 H100 121.1 6_565 . ?
C101 C100 H100 121.1 . . ?
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 . . ?
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 . . ?
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
Ni01 O40 1.906(3) . ?
Ni01 N10 1.857(3) . ?
Ni01 C1 1.936(2) 6_565 ?
Ni01 C1 1.936(2) . ?
O40 C40 1.243(5) . ?
N1 N3 1.337(3) . ?
N1 C1 1.373(3) . ?
N1 C14 1.419(3) . ?
O41 C40 1.212(5) . ?
N5 N3 1.324(3) . ?
N5 C3 1.347(3) . ?
N5 C11 1.475(3) . ?
N10 C13 1.379(3) 6_565 ?
N10 C13 1.379(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.414(3) . ?
C40 C41 1.549(6) . ?
C3 C1 1.404(3) . ?
C3 C5 1.497(4) . ?
C14 C15 1.387(4) . ?
C18 C18 1.438(5) 6_565 ?
C18 C17 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(4) . ?
C16 C25 1.542(4) . ?
C41 C42 1.391(7) . ?
C41 C46 1.386(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.499(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(7) . ?
C25 C28 1.522(5) . ?
C25 C26 1.552(5) . ?
C25 C27 1.520(5) . ?
C25 C28A 1.572(13) . ?
C25 C26A 1.545(15) . ?
C25 C27A 1.476(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.393(8) . ?
C103 H103 0.9500 . ?
C103 C102 1.343(6) 6_565 ?
C103 C102 1.343(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.476(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.468(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.383(8) . ?
C44 H44 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C101 1.361(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C100 1.356(7) . ?
C100 H100 0.9500 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 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
Ni01 O40 C40 O41 0.000(1) . . . . ?
Ni01 O40 C40 C41 180.000(1) . . . . ?
Ni01 N10 C13 C14 -15.5(5) . . . . ?
Ni01 N10 C13 C18 160.8(2) . . . . ?
O40 Ni01 N10 C13 77.9(3) . . . 6_565 ?
O40 Ni01 N10 C13 -77.9(3) . . . . ?
O40 C40 C41 C42 0.000(1) . . . . ?
O40 C40 C41 C46 180.000(1) . . . . ?
N1 C14 C15 C16 178.7(3) . . . . ?
O41 C40 C41 C42 180.000(1) . . . . ?
O41 C40 C41 C46 0.000(1) . . . . ?
N5 C3 C1 Ni01 -174.6(2) . . . . ?
N5 C3 C1 N1 0.2(3) . . . . ?
N5 C3 C5 C7 13.7(4) . . . . ?
N5 C11 C9 C7 -41.0(4) . . . . ?
N10 C13 C14 N1 -3.6(5) . . . . ?
N10 C13 C14 C15 173.9(3) . . . . ?
N10 C13 C18 C18 -0.5(3) . . . 6_565 ?
N10 C13 C18 C17 -175.2(3) . . . . ?
N3 N1 C1 Ni01 175.21(19) . . . . ?
N3 N1 C1 C3 0.0(3) . . . . ?
N3 N1 C14 C13 -167.4(2) . . . . ?
N3 N1 C14 C15 15.2(4) . . . . ?
N3 N5 C3 C1 -0.4(3) . . . . ?
N3 N5 C3 C5 178.8(3) . . . . ?
N3 N5 C11 C9 -166.0(3) . . . . ?
C13 N10 C13 C14 -175.48(19) 6_565 . . . ?
C13 N10 C13 C18 0.8(4) 6_565 . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C13 C18 C17 C16 0.0(4) . . . . ?
C40 C41 C42 C43 180.000(1) . . . . ?
C40 C41 C46 C45 180.000(1) . . . . ?
C3 N5 N3 N1 0.3(3) . . . . ?
C3 N5 C11 C9 17.7(4) . . . . ?
C3 C5 C7 C9 -37.3(4) . . . . ?
C1 Ni01 N10 C13 17.8(3) . . . . ?
C1 Ni01 N10 C13 -173.6(3) 6_565 . . . ?
C1 Ni01 N10 C13 -17.8(3) 6_565 . . 6_565 ?
C1 Ni01 N10 C13 173.6(3) . . . 6_565 ?
C1 N1 N3 N5 -0.2(3) . . . . ?
C1 N1 C14 C13 14.9(4) . . . . ?
C1 N1 C14 C15 -162.6(3) . . . . ?
C1 C3 C5 C7 -167.4(3) . . . . ?
C14 N1 N3 N5 -178.2(2) . . . . ?
C14 N1 C1 Ni01 -7.0(4) . . . . ?
C14 N1 C1 C3 177.8(2) . . . . ?
C14 C13 C18 C18 176.2(2) . . . 6_565 ?
C14 C13 C18 C17 1.5(4) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C14 C15 C16 C25 -177.8(3) . . . . ?
C18 C13 C14 N1 -179.6(2) . . . . ?
C18 C13 C14 C15 -2.1(4) . . . . ?
C18 C18 C17 C16 -172.85(19) 6_565 . . . ?
C18 C17 C16 C15 -0.9(5) . . . . ?
C18 C17 C16 C25 177.2(3) . . . . ?
C15 C16 C25 C28 -66.4(4) . . . . ?
C15 C16 C25 C26 174.2(3) . . . . ?
C15 C16 C25 C27 55.5(4) . . . . ?
C15 C16 C25 C28A -10.8(9) . . . . ?
C15 C16 C25 C26A -123.4(9) . . . . ?
C15 C16 C25 C27A 111.7(10) . . . . ?
C17 C16 C25 C28 115.6(4) . . . . ?
C17 C16 C25 C26 -3.9(5) . . . . ?
C17 C16 C25 C27 -122.5(3) . . . . ?
C17 C16 C25 C28A 171.2(9) . . . . ?
C17 C16 C25 C26A 58.6(9) . . . . ?
C17 C16 C25 C27A -66.3(10) . . . . ?
C41 C42 C43 C44 0.000(1) . . . . ?
C41 C46 C45 C44 0.000(1) . . . . ?
C5 C3 C1 Ni01 6.4(5) . . . . ?
C5 C3 C1 N1 -178.8(3) . . . . ?
C5 C7 C9 C11 53.5(5) . . . . ?
C42 C41 C46 C45 0.000(1) . . . . ?
C42 C43 C44 C45 0.000(1) . . . . ?
C46 C41 C42 C43 0.000(1) . . . . ?
C46 C45 C44 C43 0.000(1) . . . . ?
C103 C102 C101 C100 2.2(11) . . . . ?
C11 N5 N3 N1 -176.4(2) . . . . ?
C11 N5 C3 C1 176.1(3) . . . . ?
C11 N5 C3 C5 -4.8(4) . . . . ?
C102 C103 C102 C101 -3.3(10) 6_565 . . . ?
C102 C101 C100 C101 -1.0(15) . . . 6_565 ?
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 0.500 0.000 309.8 78.0 '2 C6H6'
2 0.500 0.000 1.000 309.8 78.0 '2 C6H6'
