#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:14:42 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714908.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_7714908
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         'C37 H43 N8 Ni, B F4'
_chemical_formula_sum            'C37 H43 B F4 N8 Ni'
_chemical_formula_weight         745.31
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8809(6)
_cell_length_b                   10.3569(4)
_cell_length_c                   27.9319(13)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.512
_cell_measurement_theta_min      1.717
_cell_volume                     3431.5(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest, Photon III'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_number            7067
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.521
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+17.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6390
_reflns_number_total             7067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03746k2.cif
_cod_data_source_block           sh_113n_0m_4
_cod_depositor_comments
'Adding full bibliography for 7714908--7714920.cif.'
_cod_database_code               7714908
_shelx_shelxl_version_number     2019/2
_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   0.988
_shelx_estimated_absorpt_t_min   0.885
_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.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C11(H11a,H11b), C9(H9a,H9b), C8(H8a,H8b), C5(H5a,H5b), C12(H12a,
 H12b), C10(H10a,H10b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C20(H20), C22(H22), C44(H44), C43(H43), C40(H40),
 C42(H42), C41(H41)
2.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C32(H32a,H32b,
 H32c), C31(H31a,H31b,H31c), C26(H26a,H26b,H26c)
;
_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
Ni01 Ni 0.24588(4) 0.50900(5) 0.51310(2) 0.01724(13) Uani 1 1 d . . . . .
F3 F 0.3509(3) -0.0317(3) 0.38953(13) 0.0583(9) Uani 1 1 d . . . . .
N2 N 0.0832(3) 0.6975(3) 0.55222(12) 0.0211(7) Uani 1 1 d . . . . .
N40 N 0.2468(3) 0.5243(3) 0.44559(11) 0.0169(7) Uani 1 1 d . . . . .
N10 N 0.2452(3) 0.4926(3) 0.57947(11) 0.0191(7) Uani 1 1 d . . . . .
F2 F 0.2325(3) -0.0644(4) 0.44864(13) 0.0608(9) Uani 1 1 d . . . . .
N1 N 0.3956(3) 0.2915(3) 0.54654(12) 0.0198(7) Uani 1 1 d . . . . .
N5 N 0.4850(3) 0.2207(3) 0.49075(11) 0.0190(7) Uani 1 1 d . . . . .
N3 N 0.4644(3) 0.1955(3) 0.53583(12) 0.0224(7) Uani 1 1 d . . . . .
N6 N -0.0125(3) 0.7855(3) 0.49715(13) 0.0248(8) Uani 1 1 d . . . . .
N4 N 0.0021(3) 0.7848(4) 0.54442(12) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.1230(3) 0.6391(4) 0.51170(14) 0.0181(8) Uani 1 1 d . . . . .
F4 F 0.1637(3) -0.0027(5) 0.37652(14) 0.0871(15) Uani 1 1 d . . . . .
C15 C 0.4185(3) 0.2194(4) 0.63021(14) 0.0215(8) Uani 1 1 d . . . . .
H15 H 0.464759 0.150261 0.620648 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3669(3) 0.3772(4) 0.50974(13) 0.0186(8) Uani 1 1 d . . . . .
C17 C 0.3331(3) 0.3394(4) 0.69262(14) 0.0193(8) Uani 1 1 d . . . . .
H17 H 0.320864 0.353573 0.725526 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3718(3) 0.3033(4) 0.59559(14) 0.0194(8) Uani 1 1 d . . . . .
C3 C 0.4317(3) 0.3272(4) 0.47323(14) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.1657(3) 0.6018(4) 0.69686(14) 0.0197(8) Uani 1 1 d . . . . .
H20 H 0.181844 0.576392 0.729200 0.024 Uiso 1 1 calc R U . . .
F1 F 0.2662(4) 0.1343(4) 0.4233(2) 0.1063(19) Uani 1 1 d . . . . .
C18 C 0.2857(3) 0.4229(4) 0.65798(14) 0.0197(8) Uani 1 1 d . . . . .
C13 C 0.3040(3) 0.4046(4) 0.60868(14) 0.0189(8) Uani 1 1 d . . . . .
C19 C 0.2115(3) 0.5332(4) 0.65974(14) 0.0189(8) Uani 1 1 d . . . . .
C16 C 0.3986(3) 0.2347(4) 0.67916(14) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.1893(3) 0.5690(4) 0.61117(14) 0.0183(8) Uani 1 1 d . . . . .
C4 C 0.0548(3) 0.7018(4) 0.47531(15) 0.0211(8) Uani 1 1 d . . . . .
C23 C 0.1141(3) 0.6694(4) 0.60121(14) 0.0215(8) Uani 1 1 d . . . . .
C21 C 0.0960(3) 0.7077(4) 0.68658(14) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.0699(3) 0.7384(4) 0.63826(15) 0.0239(9) Uani 1 1 d . . . . .
H22 H 0.020393 0.808445 0.630756 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5238(4) 0.2732(4) 0.39546(14) 0.0253(9) Uani 1 1 d . . . . .
H7A H 0.467001 0.212212 0.381293 0.030 Uiso 1 1 calc R U . . .
H7B H 0.560773 0.316059 0.368845 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2988(3) 0.6253(4) 0.42576(15) 0.0219(8) Uani 1 1 d . . . . .
H44 H 0.332794 0.689491 0.446110 0.026 Uiso 1 1 calc R U . . .
C25 C 0.4510(3) 0.1378(4) 0.71570(14) 0.0234(9) Uani 1 1 d . . . . .
C11 C 0.5560(4) 0.1278(4) 0.46554(16) 0.0252(9) Uani 1 1 d . . . . .
H11A H 0.508830 0.056419 0.451965 0.030 Uiso 1 1 calc R U . . .
H11B H 0.614083 0.090671 0.488328 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6116(4) 0.1983(4) 0.42586(15) 0.0264(9) Uani 1 1 d . . . . .
H9A H 0.649706 0.135525 0.405535 0.032 Uiso 1 1 calc R U . . .
H9B H 0.669177 0.258576 0.439852 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0566(4) 0.7712(5) 0.39928(15) 0.0285(10) Uani 1 1 d . . . . .
H8A H -0.043399 0.790125 0.365313 0.034 Uiso 1 1 calc R U . . .
H8B H -0.123845 0.714833 0.399878 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4643(4) 0.3754(4) 0.42484(14) 0.0240(9) Uani 1 1 d . . . . .
H5A H 0.514763 0.450894 0.429648 0.029 Uiso 1 1 calc R U . . .
H5B H 0.395509 0.404701 0.406313 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3040(4) 0.6379(5) 0.37695(16) 0.0325(11) Uani 1 1 d . . . . .
H43 H 0.341264 0.709575 0.363707 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1988(4) 0.4345(4) 0.41669(16) 0.0268(9) Uani 1 1 d . . . . .
H40 H 0.162220 0.363020 0.430433 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0511(4) 0.7933(4) 0.72618(15) 0.0239(9) Uani 1 1 d . . . . .
C30 C 0.0890(4) 0.7454(4) 0.77620(15) 0.0296(10) Uani 1 1 d . . . . .
H30A H 0.058585 0.658673 0.781069 0.044 Uiso 1 1 calc R U . . .
H30B H 0.061161 0.804232 0.800325 0.044 Uiso 1 1 calc R U . . .
H30C H 0.171506 0.742362 0.779310 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4328(4) -0.0001(5) 0.69756(17) 0.0360(11) Uani 1 1 d . . . . .
H28A H 0.351785 -0.017094 0.692660 0.054 Uiso 1 1 calc R U . . .
H28B H 0.465961 -0.060951 0.721241 0.054 Uiso 1 1 calc R U . . .
H28C H 0.468890 -0.010871 0.667124 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2546(4) 0.5456(5) 0.34778(16) 0.0362(11) Uani 1 1 d . . . . .
H42 H 0.257331 0.552300 0.313944 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3987(4) 0.1501(5) 0.76460(15) 0.0315(10) Uani 1 1 d . . . . .
H27A H 0.413329 0.236813 0.777600 0.047 Uiso 1 1 calc R U . . .
H27B H 0.432337 0.085640 0.786745 0.047 Uiso 1 1 calc R U . . .
H27C H 0.317177 0.135866 0.760644 0.047 Uiso 1 1 calc R U . . .
C12 C -0.1024(4) 0.8700(5) 0.47548(17) 0.0355(11) Uani 1 1 d . . . . .
H12A H -0.104051 0.952545 0.493312 0.043 Uiso 1 1 calc R U . . .
H12B H -0.176648 0.827532 0.477425 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0778(4) 0.7994(5) 0.72267(17) 0.0331(11) Uani 1 1 d . . . . .
H32A H -0.103580 0.834287 0.691341 0.050 Uiso 1 1 calc R U . . .
H32B H -0.103804 0.855298 0.748098 0.050 Uiso 1 1 calc R U . . .
H32C H -0.108524 0.712331 0.726341 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2009(4) 0.4429(5) 0.36781(17) 0.0367(11) Uani 1 1 d . . . . .
H41 H 0.165543 0.378538 0.347946 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0968(4) 0.9306(4) 0.72023(18) 0.0356(11) Uani 1 1 d . . . . .
H31A H 0.179412 0.928276 0.721465 0.053 Uiso 1 1 calc R U . . .
H31B H 0.071819 0.985523 0.746155 0.053 Uiso 1 1 calc R U . . .
H31C H 0.068515 0.965751 0.689270 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0802(4) 0.8954(5) 0.42458(17) 0.0378(11) Uani 1 1 d . . . . .
H10A H -0.014636 0.953953 0.422958 0.045 Uiso 1 1 calc R U . . .
H10B H -0.146425 0.938341 0.408454 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5783(4) 0.1612(5) 0.72288(17) 0.0318(10) Uani 1 1 d . . . . .
H26A H 0.614639 0.140330 0.693211 0.048 Uiso 1 1 calc R U . . .
H26B H 0.609429 0.106150 0.748917 0.048 Uiso 1 1 calc R U . . .
H26C H 0.592119 0.252020 0.731089 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0455(4) 0.6986(5) 0.42173(16) 0.0328(11) Uani 1 1 d . . . . .
H6A H 0.041288 0.607399 0.411139 0.039 Uiso 1 1 calc R U . . .
H6B H 0.114846 0.736332 0.409522 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2525(5) 0.0109(6) 0.4084(2) 0.0378(13) Uani 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N40 Ni01 C2 88.25(15) . . ?
N40 Ni01 C1 88.01(14) . . ?
N10 Ni01 N40 179.55(14) . . ?
N10 Ni01 C2 92.12(15) . . ?
N10 Ni01 C1 91.62(15) . . ?
C2 Ni01 C1 176.11(16) . . ?
N4 N2 C2 116.0(3) . . ?
N4 N2 C23 116.1(3) . . ?
C2 N2 C23 127.8(3) . . ?
C44 N40 Ni01 120.2(3) . . ?
C40 N40 Ni01 121.1(3) . . ?
C40 N40 C44 118.7(3) . . ?
C13 N10 Ni01 128.0(3) . . ?
C24 N10 Ni01 127.8(3) . . ?
C24 N10 C13 104.1(3) . . ?
N3 N1 C1 116.1(3) . . ?
N3 N1 C14 116.1(3) . . ?
C1 N1 C14 127.3(3) . . ?
N3 N5 C3 113.5(3) . . ?
N3 N5 C11 117.7(3) . . ?
C3 N5 C11 128.7(3) . . ?
N5 N3 N1 102.4(3) . . ?
N4 N6 C4 113.6(3) . . ?
N4 N6 C12 117.5(3) . . ?
C4 N6 C12 128.8(4) . . ?
N6 N4 N2 102.7(3) . . ?
N2 C2 Ni01 124.2(3) . . ?
N2 C2 C4 100.2(3) . . ?
C4 C2 Ni01 135.5(3) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
N1 C1 Ni01 123.5(3) . . ?
N1 C1 C3 100.3(3) . . ?
C3 C1 Ni01 135.4(3) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C15 C14 N1 121.5(4) . . ?
C13 C14 N1 118.1(3) . . ?
C13 C14 C15 120.3(4) . . ?
N5 C3 C1 107.6(3) . . ?
N5 C3 C5 117.1(3) . . ?
C1 C3 C5 134.6(4) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 C19 133.7(4) . . ?
C13 C18 C19 105.4(3) . . ?
N10 C13 C18 112.6(3) . . ?
C14 C13 N10 128.6(4) . . ?
C14 C13 C18 118.8(4) . . ?
C20 C19 C18 133.9(4) . . ?
C20 C19 C24 121.3(4) . . ?
C24 C19 C18 104.8(3) . . ?
C15 C16 C25 119.1(3) . . ?
C17 C16 C15 118.3(4) . . ?
C17 C16 C25 122.5(4) . . ?
N10 C24 C19 113.1(3) . . ?
N10 C24 C23 128.8(4) . . ?
C23 C24 C19 118.1(4) . . ?
N6 C4 C2 107.4(4) . . ?
N6 C4 C6 117.1(4) . . ?
C2 C4 C6 135.4(4) . . ?
C24 C23 N2 118.2(4) . . ?
C22 C23 N2 121.6(4) . . ?
C22 C23 C24 120.2(4) . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 C29 122.2(4) . . ?
C22 C21 C29 119.6(4) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
H7A C7 H7B 107.9 . . ?
C9 C7 H7A 109.2 . . ?
C9 C7 H7B 109.2 . . ?
C9 C7 C5 112.0(3) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
N40 C44 H44 119.1 . . ?
N40 C44 C43 121.9(4) . . ?
C43 C44 H44 119.1 . . ?
C28 C25 C16 110.3(3) . . ?
C28 C25 C27 108.4(4) . . ?
C28 C25 C26 108.1(4) . . ?
C27 C25 C16 111.5(3) . . ?
C26 C25 C16 110.0(3) . . ?
C26 C25 C27 108.4(4) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
N5 C11 C9 108.6(3) . . ?
H11A C11 H11B 108.4 . . ?
C9 C11 H11A 110.0 . . ?
C9 C11 H11B 110.0 . . ?
C7 C9 H9A 109.7 . . ?
C7 C9 H9B 109.7 . . ?
C11 C9 C7 110.0(4) . . ?
C11 C9 H9A 109.7 . . ?
C11 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
H8A C8 H8B 107.8 . . ?
C10 C8 H8A 109.0 . . ?
C10 C8 H8B 109.0 . . ?
C10 C8 C6 113.1(4) . . ?
C6 C8 H8A 109.0 . . ?
C6 C8 H8B 109.0 . . ?
C3 C5 C7 113.5(3) . . ?
C3 C5 H5A 108.9 . . ?
C3 C5 H5B 108.9 . . ?
C7 C5 H5A 108.9 . . ?
C7 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C44 C43 H43 120.6 . . ?
C42 C43 C44 118.9(5) . . ?
C42 C43 H43 120.6 . . ?
N40 C40 H40 119.1 . . ?
N40 C40 C41 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C30 C29 C21 112.0(3) . . ?
C30 C29 C32 108.3(4) . . ?
C30 C29 C31 108.2(4) . . ?
C32 C29 C21 111.4(3) . . ?
C32 C29 C31 108.3(4) . . ?
C31 C29 C21 108.5(3) . . ?
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 . . ?
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 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.5(4) . . ?
C41 C42 H42 120.3 . . ?
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 . . ?
N6 C12 H12A 109.8 . . ?
N6 C12 H12B 109.8 . . ?
N6 C12 C10 109.4(4) . . ?
H12A C12 H12B 108.2 . . ?
C10 C12 H12A 109.8 . . ?
C10 C12 H12B 109.8 . . ?
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 . . ?
C40 C41 C42 119.3(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
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 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
C12 C10 C8 110.3(4) . . ?
C12 C10 H10A 109.6 . . ?
C12 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
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 . . ?
C4 C6 C8 114.3(4) . . ?
C4 C6 H6A 108.7 . . ?
C4 C6 H6B 108.7 . . ?
C8 C6 H6A 108.7 . . ?
C8 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
F3 B1 F2 108.3(5) . . ?
F4 B1 F3 111.3(5) . . ?
F4 B1 F2 108.1(5) . . ?
F4 B1 F1 112.3(5) . . ?
F1 B1 F3 109.2(5) . . ?
F1 B1 F2 107.6(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 N40 1.893(3) . ?
Ni01 N10 1.862(3) . ?
Ni01 C2 1.986(4) . ?
Ni01 C1 1.989(4) . ?
F3 B1 1.381(6) . ?
N2 N4 1.330(5) . ?
N2 C2 1.389(5) . ?
N2 C23 1.426(5) . ?
N40 C44 1.349(5) . ?
N40 C40 1.338(5) . ?
N10 C13 1.386(5) . ?
N10 C24 1.385(5) . ?
F2 B1 1.400(7) . ?
N1 N3 1.332(5) . ?
N1 C1 1.386(5) . ?
N1 C14 1.420(5) . ?
N5 N3 1.322(4) . ?
N5 C3 1.349(5) . ?
N5 C11 1.483(5) . ?
N6 N4 1.322(5) . ?
N6 C4 1.348(5) . ?
N6 C12 1.483(5) . ?
C2 C4 1.421(5) . ?
F4 B1 1.348(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C15 C16 1.410(5) . ?
C1 C3 1.411(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C17 C16 1.398(5) . ?
C14 C13 1.384(5) . ?
C3 C5 1.512(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(5) . ?
C20 C21 1.394(6) . ?
F1 B1 1.351(7) . ?
C18 C13 1.419(5) . ?
C18 C19 1.446(5) . ?
C19 C24 1.417(5) . ?
C16 C25 1.538(5) . ?
C24 C23 1.389(6) . ?
C4 C6 1.495(6) . ?
C23 C22 1.385(6) . ?
C21 C22 1.404(6) . ?
C21 C29 1.537(5) . ?
C22 H22 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C9 1.519(6) . ?
C7 C5 1.536(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.374(6) . ?
C25 C28 1.527(6) . ?
C25 C27 1.537(6) . ?
C25 C26 1.534(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C9 1.510(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.502(7) . ?
C8 C6 1.531(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C42 1.367(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.370(6) . ?
C29 C30 1.527(6) . ?
C29 C32 1.530(6) . ?
C29 C31 1.535(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.375(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C10 1.484(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 H41 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 N40 C44 C43 178.2(3) . . . . ?
Ni01 N40 C40 C41 -178.6(3) . . . . ?
Ni01 N10 C13 C14 -4.2(6) . . . . ?
Ni01 N10 C13 C18 178.2(3) . . . . ?
Ni01 N10 C24 C19 -177.1(3) . . . . ?
Ni01 N10 C24 C23 5.3(6) . . . . ?
Ni01 C2 C4 N6 -177.8(3) . . . . ?
Ni01 C2 C4 C6 -0.5(8) . . . . ?
Ni01 C1 C3 N5 -167.7(3) . . . . ?
Ni01 C1 C3 C5 22.2(7) . . . . ?
N2 C2 C4 N6 0.5(4) . . . . ?
N2 C2 C4 C6 177.8(5) . . . . ?
N2 C23 C22 C21 177.2(4) . . . . ?
N40 C44 C43 C42 0.3(6) . . . . ?
N40 C40 C41 C42 0.6(7) . . . . ?
N10 C24 C23 N2 3.4(6) . . . . ?
N10 C24 C23 C22 -177.4(4) . . . . ?
N1 C1 C3 N5 2.3(4) . . . . ?
N1 C1 C3 C5 -167.8(4) . . . . ?
N1 C14 C13 N10 6.8(6) . . . . ?
N1 C14 C13 C18 -175.7(4) . . . . ?
N5 C3 C5 C7 19.0(5) . . . . ?
N5 C11 C9 C7 -50.6(5) . . . . ?
N3 N1 C1 Ni01 168.9(3) . . . . ?
N3 N1 C1 C3 -2.7(4) . . . . ?
N3 N1 C14 C15 0.3(6) . . . . ?
N3 N1 C14 C13 177.7(4) . . . . ?
N3 N5 C3 C1 -1.4(5) . . . . ?
N3 N5 C3 C5 170.7(3) . . . . ?
N3 N5 C11 C9 -154.6(4) . . . . ?
N6 C4 C6 C8 -12.0(6) . . . . ?
N6 C12 C10 C8 49.2(6) . . . . ?
N4 N2 C2 Ni01 178.5(3) . . . . ?
N4 N2 C2 C4 -0.1(5) . . . . ?
N4 N2 C23 C24 173.0(4) . . . . ?
N4 N2 C23 C22 -6.1(6) . . . . ?
N4 N6 C4 C2 -0.8(5) . . . . ?
N4 N6 C4 C6 -178.7(4) . . . . ?
N4 N6 C12 C10 159.5(4) . . . . ?
C2 Ni01 N40 C44 78.9(3) . . . . ?
C2 Ni01 N40 C40 -102.6(3) . . . . ?
C2 Ni01 N10 C13 172.7(3) . . . . ?
C2 Ni01 N10 C24 -10.2(3) . . . . ?
C2 N2 N4 N6 -0.3(5) . . . . ?
C2 N2 C23 C24 -2.8(6) . . . . ?
C2 N2 C23 C22 178.0(4) . . . . ?
C2 C4 C6 C8 170.9(4) . . . . ?
C15 C14 C13 N10 -175.8(4) . . . . ?
C15 C14 C13 C18 1.7(6) . . . . ?
C15 C16 C25 C28 -46.2(5) . . . . ?
C15 C16 C25 C27 -166.7(4) . . . . ?
C15 C16 C25 C26 73.0(5) . . . . ?
C1 Ni01 N40 C44 -102.1(3) . . . . ?
C1 Ni01 N40 C40 76.3(3) . . . . ?
C1 Ni01 N10 C13 -6.3(4) . . . . ?
C1 Ni01 N10 C24 170.9(3) . . . . ?
C1 N1 N3 N5 2.0(4) . . . . ?
C1 N1 C14 C15 -171.1(4) . . . . ?
C1 N1 C14 C13 6.3(6) . . . . ?
C1 C3 C5 C7 -171.7(4) . . . . ?
C17 C18 C13 N10 176.6(4) . . . . ?
C17 C18 C13 C14 -1.3(6) . . . . ?
C17 C18 C19 C20 4.8(8) . . . . ?
C17 C18 C19 C24 -176.0(4) . . . . ?
C17 C16 C25 C28 134.9(4) . . . . ?
C17 C16 C25 C27 14.4(6) . . . . ?
C17 C16 C25 C26 -106.0(5) . . . . ?
C14 N1 N3 N5 -170.4(3) . . . . ?
C14 N1 C1 Ni01 -19.7(6) . . . . ?
C14 N1 C1 C3 168.7(4) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C14 C15 C16 C25 179.1(4) . . . . ?
C3 N5 N3 N1 -0.3(4) . . . . ?
C3 N5 C11 C9 29.2(6) . . . . ?
C20 C19 C24 N10 177.9(4) . . . . ?
C20 C19 C24 C23 -4.3(6) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?
C20 C21 C29 C30 -1.7(6) . . . . ?
C20 C21 C29 C32 -123.2(4) . . . . ?
C20 C21 C29 C31 117.7(4) . . . . ?
C18 C17 C16 C15 2.3(6) . . . . ?
C18 C17 C16 C25 -178.7(4) . . . . ?
C18 C19 C24 N10 -1.4(4) . . . . ?
C18 C19 C24 C23 176.4(4) . . . . ?
C13 N10 C24 C19 0.6(4) . . . . ?
C13 N10 C24 C23 -177.0(4) . . . . ?
C13 C18 C19 C20 -177.5(4) . . . . ?
C13 C18 C19 C24 1.6(4) . . . . ?
C19 C20 C21 C22 3.0(6) . . . . ?
C19 C20 C21 C29 -174.9(4) . . . . ?
C19 C18 C13 N10 -1.4(5) . . . . ?
C19 C18 C13 C14 -179.3(4) . . . . ?
C19 C24 C23 N2 -174.1(3) . . . . ?
C19 C24 C23 C22 5.1(6) . . . . ?
C16 C15 C14 N1 177.2(4) . . . . ?
C16 C15 C14 C13 -0.1(6) . . . . ?
C16 C17 C18 C13 -0.8(6) . . . . ?
C16 C17 C18 C19 176.5(4) . . . . ?
C24 N10 C13 C14 178.1(4) . . . . ?
C24 N10 C13 C18 0.5(4) . . . . ?
C24 C23 C22 C21 -2.0(6) . . . . ?
C4 N6 N4 N2 0.7(5) . . . . ?
C4 N6 C12 C10 -24.3(7) . . . . ?
C23 N2 N4 N6 -176.7(3) . . . . ?
C23 N2 C2 Ni01 -5.7(6) . . . . ?
C23 N2 C2 C4 175.8(4) . . . . ?
C21 C20 C19 C18 179.3(4) . . . . ?
C21 C20 C19 C24 0.2(6) . . . . ?
C22 C21 C29 C30 -179.6(4) . . . . ?
C22 C21 C29 C32 59.0(5) . . . . ?
C22 C21 C29 C31 -60.2(5) . . . . ?
C44 N40 C40 C41 -0.2(6) . . . . ?
C44 C43 C42 C41 0.2(7) . . . . ?
C11 N5 N3 N1 -177.0(3) . . . . ?
C11 N5 C3 C1 174.9(4) . . . . ?
C11 N5 C3 C5 -13.0(6) . . . . ?
C9 C7 C5 C3 -43.6(5) . . . . ?
C5 C7 C9 C11 61.1(5) . . . . ?
C43 C42 C41 C40 -0.6(7) . . . . ?
C40 N40 C44 C43 -0.3(6) . . . . ?
C29 C21 C22 C23 175.8(4) . . . . ?
C12 N6 N4 N2 177.4(4) . . . . ?
C12 N6 C4 C2 -177.1(4) . . . . ?
C12 N6 C4 C6 5.1(7) . . . . ?
C10 C8 C6 C4 39.6(6) . . . . ?
C6 C8 C10 C12 -59.7(5) . . . . ?
