#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:18:21 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132488.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_7132488
loop_
_publ_author_name
'Audsley, Gabrielle'
'Carpentier, Ambre'
'Pécharman, Anne-Frédérique'
'Wright, James'
'Roseveare, Thomas M.'
'Clark, Ewan R.'
'Macgregor, Stuart A.'
'Riddlestone, Ian M.'
_publ_section_title
;
 Contrasting reactivity of B-Cl and B-H bonds at [Ni(IMes)₂] to
 form unsupported Ni-boryls.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              874
_journal_page_last               877
_journal_paper_doi               10.1039/d3cc05369e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C52 H56 B Cl N6 Ni, C3.5 H4'
_chemical_formula_sum            'C55.5 H60 B Cl N6 Ni'
_chemical_formula_weight         916.06
_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             2023-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-12-04 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.570(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9362(6)
_cell_length_b                   11.3297(4)
_cell_length_c                   24.0854(9)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8900
_cell_measurement_theta_min      4.2120
_cell_volume                     4862.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2300
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15659
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.367
_diffrn_reflns_theta_min         4.209
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         15659
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8929
_reflns_number_total             15659
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9982° 
around [-0.08 -0.00 1.00] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
_cod_data_source_file            d3cc05369e2.cif
_cod_data_source_block           s23mkw14
_cod_depositor_comments
'Adding full bibliography for 7132488--7132493.cif.'
_cod_original_formula_sum        'C55.50 H60 B Cl N6 Ni'
_cod_database_code               7132488
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4817(7)
 0.5183(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C56-C53
 1.54 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H53(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C2(H2), C3(H3), C6(H6A), C8(H8), C15(H15), C17(H17), C23(H23),
  C24(H24), C27(H27), C29(H29), C36(H36), C38(H38), C44(H44), C45(H45),
 C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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 0.82605(3) 0.50455(5) 0.35228(2) 0.02603(11) Uani 1 1 d . . . . .
Cl1 Cl 0.95414(4) 0.50337(9) 0.36691(3) 0.04202(19) Uani 1 1 d . . . . .
N1 N 0.81072(15) 0.6560(2) 0.44879(11) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.83778(15) 0.7599(2) 0.37959(11) 0.0341(6) Uani 1 1 d . . . . .
N3 N 0.82377(16) 0.3506(2) 0.25487(11) 0.0333(6) Uani 1 1 d . . . . .
N4 N 0.84867(14) 0.2506(2) 0.32980(10) 0.0327(6) Uani 1 1 d . . . . .
N5 N 0.67773(14) 0.5675(2) 0.29240(11) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.703581 0.604647 0.268821 0.038 Uiso 1 1 calc R U . . .
N6 N 0.67194(14) 0.4464(2) 0.37309(11) 0.0319(6) Uani 1 1 d . . . . .
H6 H 0.694109 0.407493 0.402001 0.038 Uiso 1 1 calc R U . . .
C1 C 0.81991(17) 0.6467(3) 0.39358(13) 0.0288(7) Uani 1 1 d . . . . .
C2 C 0.8245(2) 0.7704(3) 0.46857(15) 0.0461(9) Uani 1 1 d . . . . .
H2 H 0.822584 0.797192 0.505742 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8411(2) 0.8351(3) 0.42521(15) 0.0457(9) Uani 1 1 d . . . . .
H3 H 0.852880 0.916880 0.425591 0.055 Uiso 1 1 calc R U . . .
C4 C 0.83965(18) 0.8046(3) 0.32342(14) 0.0333(7) Uani 1 1 d . . . . .
C5 C 0.77261(19) 0.8424(3) 0.29421(15) 0.0372(8) Uani 1 1 d . . . . .
C6 C 0.7751(2) 0.8864(3) 0.24055(16) 0.0426(9) Uani 1 1 d . . . . .
H6A H 0.729685 0.911168 0.219595 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8418(2) 0.8953(3) 0.21654(15) 0.0416(8) Uani 1 1 d . . . . .
C8 C 0.90779(19) 0.8629(3) 0.24837(15) 0.0392(8) Uani 1 1 d . . . . .
H8 H 0.953926 0.871544 0.232941 0.047 Uiso 1 1 calc R U . . .
C9 C 0.90870(19) 0.8183(3) 0.30223(15) 0.0373(8) Uani 1 1 d . . . . .
C10 C 0.98165(19) 0.7913(4) 0.33764(18) 0.0547(11) Uani 1 1 d . . . . .
H10A H 0.992208 0.853163 0.365866 0.082 Uiso 1 1 calc R U . . .
H10B H 1.022414 0.788180 0.313840 0.082 Uiso 1 1 calc R U . . .
H10C H 0.977688 0.714924 0.356208 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8431(2) 0.9443(4) 0.15833(16) 0.0564(11) Uani 1 1 d . . . . .
H11A H 0.830972 0.881441 0.130847 0.085 Uiso 1 1 calc R U . . .
H11B H 0.893218 0.975540 0.154452 0.085 Uiso 1 1 calc R U . . .
H11C H 0.806038 1.007841 0.151944 0.085 Uiso 1 1 calc R U . . .
C12 C 0.70050(19) 0.8438(3) 0.32116(17) 0.0488(10) Uani 1 1 d . . . . .
H12A H 0.690252 0.764461 0.334561 0.073 Uiso 1 1 calc R U . . .
H12B H 0.659036 0.869039 0.293671 0.073 Uiso 1 1 calc R U . . .
H12C H 0.705484 0.898968 0.352727 0.073 Uiso 1 1 calc R U . . .
C13 C 0.77889(19) 0.5665(3) 0.48151(13) 0.0347(8) Uani 1 1 d . . . . .
C14 C 0.7025(2) 0.5735(3) 0.48719(14) 0.0365(8) Uani 1 1 d . . . . .
C15 C 0.6719(2) 0.4870(3) 0.51871(14) 0.0457(9) Uani 1 1 d . . . . .
H15 H 0.619941 0.489941 0.523028 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7154(2) 0.3967(3) 0.54397(15) 0.0473(9) Uani 1 1 d . . . . .
C17 C 0.7915(2) 0.3949(3) 0.53884(14) 0.0458(9) Uani 1 1 d . . . . .
H17 H 0.821510 0.332936 0.556000 0.055 Uiso 1 1 calc R U . . .
C18 C 0.82517(18) 0.4817(3) 0.50912(13) 0.0351(7) Uani 1 1 d . . . . .
C19 C 0.90857(19) 0.4794(3) 0.50596(15) 0.0499(10) Uani 1 1 d . . . . .
H19A H 0.918103 0.469211 0.466991 0.075 Uiso 1 1 calc R U . . .
H19B H 0.931056 0.413686 0.528433 0.075 Uiso 1 1 calc R U . . .
H19C H 0.930812 0.553908 0.520410 0.075 Uiso 1 1 calc R U . . .
C20 C 0.6806(3) 0.3025(4) 0.57726(19) 0.0742(14) Uani 1 1 d . . . . .
H20A H 0.635343 0.333900 0.591164 0.111 Uiso 1 1 calc R U . . .
H20B H 0.716627 0.278410 0.608926 0.111 Uiso 1 1 calc R U . . .
H20C H 0.667289 0.234028 0.553276 0.111 Uiso 1 1 calc R U . . .
C21 C 0.65243(19) 0.6677(3) 0.45830(15) 0.0442(9) Uani 1 1 d . . . . .
H21A H 0.665206 0.744451 0.475568 0.066 Uiso 1 1 calc R U . . .
H21B H 0.599869 0.649040 0.461993 0.066 Uiso 1 1 calc R U . . .
H21C H 0.659754 0.670551 0.418622 0.066 Uiso 1 1 calc R U . . .
C22 C 0.82787(17) 0.3615(3) 0.31148(13) 0.0293(7) Uani 1 1 d . . . . .
C23 C 0.8419(2) 0.2366(3) 0.23865(14) 0.0437(9) Uani 1 1 d . . . . .
H23 H 0.843069 0.208810 0.201553 0.052 Uiso 1 1 calc R U . . .
C24 C 0.8573(2) 0.1745(3) 0.28588(14) 0.0438(9) Uani 1 1 d . . . . .
H24 H 0.871371 0.093668 0.288756 0.053 Uiso 1 1 calc R U . . .
C25 C 0.85023(19) 0.2068(3) 0.38663(14) 0.0342(8) Uani 1 1 d . . . . .
C26 C 0.9187(2) 0.1931(3) 0.41936(15) 0.0386(8) Uani 1 1 d . . . . .
C27 C 0.9175(2) 0.1492(3) 0.47355(15) 0.0447(9) Uani 1 1 d . . . . .
H27 H 0.963538 0.140646 0.497006 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8518(2) 0.1180(3) 0.49379(15) 0.0444(9) Uani 1 1 d . . . . .
C29 C 0.7851(2) 0.1272(3) 0.45853(16) 0.0431(9) Uani 1 1 d . . . . .
H29 H 0.739456 0.103621 0.471755 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7836(2) 0.1699(3) 0.40443(15) 0.0380(8) Uani 1 1 d . . . . .
C31 C 0.7122(2) 0.1661(3) 0.36484(17) 0.0496(10) Uani 1 1 d . . . . .
H31A H 0.701893 0.244638 0.348722 0.074 Uiso 1 1 calc R U . . .
H31B H 0.670535 0.141716 0.385200 0.074 Uiso 1 1 calc R U . . .
H31C H 0.717870 0.109469 0.334841 0.074 Uiso 1 1 calc R U . . .
C32 C 0.8524(3) 0.0698(4) 0.55254(16) 0.0632(12) Uani 1 1 d . . . . .
H32A H 0.884617 -0.000269 0.556884 0.095 Uiso 1 1 calc R U . . .
H32B H 0.801246 0.048343 0.559148 0.095 Uiso 1 1 calc R U . . .
H32C H 0.871852 0.130080 0.579587 0.095 Uiso 1 1 calc R U . . .
C33 C 0.99336(19) 0.2205(3) 0.39855(17) 0.0523(10) Uani 1 1 d . . . . .
H33A H 1.007401 0.155551 0.374973 0.078 Uiso 1 1 calc R U . . .
H33B H 1.031893 0.230060 0.430521 0.078 Uiso 1 1 calc R U . . .
H33C H 0.989093 0.293659 0.376702 0.078 Uiso 1 1 calc R U . . .
C34 C 0.79195(18) 0.4369(3) 0.21422(13) 0.0338(8) Uani 1 1 d . . . . .
C35 C 0.83545(19) 0.5293(3) 0.19799(13) 0.0328(7) Uani 1 1 d . . . . .
C36 C 0.80142(19) 0.6100(3) 0.16001(14) 0.0378(8) Uani 1 1 d . . . . .
H36 H 0.829417 0.676082 0.149709 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7280(2) 0.5971(3) 0.13676(14) 0.0424(9) Uani 1 1 d . . . . .
C38 C 0.68674(19) 0.5027(4) 0.15275(13) 0.0425(8) Uani 1 1 d . . . . .
H38 H 0.636440 0.492924 0.136232 0.051 Uiso 1 1 calc R U . . .
C39 C 0.71704(19) 0.4214(3) 0.19252(13) 0.0372(8) Uani 1 1 d . . . . .
C40 C 0.6697(2) 0.3244(3) 0.21229(15) 0.0479(9) Uani 1 1 d . . . . .
H40A H 0.694915 0.248421 0.208916 0.072 Uiso 1 1 calc R U . . .
H40B H 0.620844 0.323212 0.189404 0.072 Uiso 1 1 calc R U . . .
H40C H 0.662292 0.338049 0.251466 0.072 Uiso 1 1 calc R U . . .
C41 C 0.6924(2) 0.6846(4) 0.09449(18) 0.0673(13) Uani 1 1 d . . . . .
H41A H 0.730050 0.742288 0.085796 0.101 Uiso 1 1 calc R U . . .
H41B H 0.651237 0.725482 0.109948 0.101 Uiso 1 1 calc R U . . .
H41C H 0.672701 0.642804 0.060298 0.101 Uiso 1 1 calc R U . . .
C42 C 0.91666(19) 0.5445(3) 0.22085(14) 0.0410(8) Uani 1 1 d . . . . .
H42A H 0.924508 0.514393 0.259221 0.062 Uiso 1 1 calc R U . . .
H42B H 0.929873 0.628408 0.220657 0.062 Uiso 1 1 calc R U . . .
H42C H 0.948404 0.500557 0.197539 0.062 Uiso 1 1 calc R U . . .
C43 C 0.59986(19) 0.5728(3) 0.28255(15) 0.0384(8) Uani 1 1 d . . . . .
C44 C 0.5635(2) 0.6371(3) 0.23877(17) 0.0518(10) Uani 1 1 d . . . . .
H44 H 0.591604 0.679458 0.214257 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4847(2) 0.6394(4) 0.2307(2) 0.0638(13) Uani 1 1 d . . . . .
H45 H 0.459825 0.684380 0.200797 0.077 Uiso 1 1 calc R U . . .
C46 C 0.4431(2) 0.5779(4) 0.2651(2) 0.0647(13) Uani 1 1 d . . . . .
H46 H 0.389942 0.579195 0.258179 0.078 Uiso 1 1 calc R U . . .
C47 C 0.47774(19) 0.5127(4) 0.31074(17) 0.0520(10) Uani 1 1 d . . . . .
C48 C 0.55752(17) 0.5098(3) 0.31912(14) 0.0388(8) Uani 1 1 d . . . . .
C49 C 0.59375(19) 0.4449(3) 0.36504(15) 0.0376(8) Uani 1 1 d . . . . .
C50 C 0.5518(2) 0.3851(3) 0.40075(17) 0.0481(10) Uani 1 1 d . . . . .
H50 H 0.576093 0.341202 0.431180 0.058 Uiso 1 1 calc R U . . .
C51 C 0.4741(2) 0.3895(4) 0.3920(2) 0.0638(13) Uani 1 1 d . . . . .
H51 H 0.445857 0.348297 0.416829 0.077 Uiso 1 1 calc R U . . .
C52 C 0.4375(2) 0.4509(4) 0.3490(2) 0.0641(13) Uani 1 1 d . . . . .
H52 H 0.384229 0.452710 0.344465 0.077 Uiso 1 1 calc R U . . .
B1 B 0.71903(18) 0.5062(3) 0.33807(14) 0.0265(7) Uani 1 1 d . . . . .
C53 C 0.5122(3) 0.9433(8) 0.4485(4) 0.126(3) Uani 1 1 d D U . . .
H53 H 0.521213 0.904113 0.415030 0.151 Uiso 0.5 1 calc R U P A 2
C54 C 0.5180(4) 1.0620(7) 0.4536(4) 0.119(3) Uani 1 1 d . U . . .
H54 H 0.529045 1.107982 0.422620 0.143 Uiso 1 1 calc R U . . .
C55 C 0.5078(4) 1.1191(6) 0.5054(4) 0.115(2) Uani 1 1 d . U . . .
H55 H 0.514838 1.202069 0.508456 0.138 Uiso 1 1 calc R U . . .
C56 C 0.5222(6) 0.8866(13) 0.3912(5) 0.128(5) Uani 0.5 1 d D U P B 1
H56A H 0.499606 0.807670 0.389194 0.192 Uiso 0.5 1 calc R U P B 1
H56B H 0.575751 0.880352 0.387160 0.192 Uiso 0.5 1 calc R U P B 1
H56C H 0.497410 0.935848 0.361136 0.192 Uiso 0.5 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C1 Ni1 Cl1 92.39(9) . . ?
C1 Ni1 B1 88.18(14) . . ?
C22 Ni1 Cl1 89.90(10) . . ?
C22 Ni1 C1 177.59(13) . . ?
C22 Ni1 B1 89.56(15) . . ?
B1 Ni1 Cl1 178.54(11) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C13 125.3(3) . . ?
C2 N1 C13 122.2(3) . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 C4 125.9(3) . . ?
C3 N2 C4 121.5(3) . . ?
C22 N3 C23 112.1(3) . . ?
C22 N3 C34 125.8(3) . . ?
C23 N3 C34 121.3(3) . . ?
C22 N4 C24 112.0(3) . . ?
C22 N4 C25 126.3(3) . . ?
C24 N4 C25 120.9(3) . . ?
C43 N5 H5 117.5 . . ?
C43 N5 B1 124.9(3) . . ?
B1 N5 H5 117.5 . . ?
C49 N6 H6 117.4 . . ?
C49 N6 B1 125.2(3) . . ?
B1 N6 H6 117.4 . . ?
N1 C1 Ni1 126.6(2) . . ?
N1 C1 N2 103.0(3) . . ?
N2 C1 Ni1 129.3(2) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N2 118.0(3) . . ?
C5 C4 C9 122.1(3) . . ?
C9 C4 N2 119.6(3) . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C12 121.3(3) . . ?
C6 C5 C12 121.0(3) . . ?
C5 C6 H6A 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C11 121.2(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C11 120.5(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.1(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 121.1(3) . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C10 121.2(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 117.9(3) . . ?
C18 C13 N1 119.7(3) . . ?
C18 C13 C14 122.2(3) . . ?
C13 C14 C21 122.3(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C21 119.8(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C20 120.5(4) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 C20 120.6(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.6(3) . . ?
C13 C18 C19 122.0(3) . . ?
C17 C18 C19 120.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Ni1 126.4(2) . . ?
N3 C22 N4 102.7(3) . . ?
N4 C22 Ni1 129.6(2) . . ?
N3 C23 H23 126.9 . . ?
C24 C23 N3 106.3(3) . . ?
C24 C23 H23 126.9 . . ?
N4 C24 H24 126.6 . . ?
C23 C24 N4 106.9(3) . . ?
C23 C24 H24 126.6 . . ?
C26 C25 N4 119.5(3) . . ?
C30 C25 N4 118.2(3) . . ?
C30 C25 C26 122.0(3) . . ?
C25 C26 C27 117.5(3) . . ?
C25 C26 C33 123.1(3) . . ?
C27 C26 C33 119.3(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 C32 120.6(4) . . ?
C29 C28 C32 120.8(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C29 118.3(3) . . ?
C25 C30 C31 121.0(3) . . ?
C29 C30 C31 120.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N3 120.5(3) . . ?
C35 C34 C39 122.5(3) . . ?
C39 C34 N3 117.0(3) . . ?
C34 C35 C42 122.3(3) . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 C42 120.0(3) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(3) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 C41 121.0(4) . . ?
C38 C37 C41 119.9(4) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C40 121.9(3) . . ?
C38 C39 C34 117.2(3) . . ?
C38 C39 C40 120.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C48 118.1(3) . . ?
C44 C43 N5 122.0(4) . . ?
C44 C43 C48 119.9(3) . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.7(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 118.0(4) . . ?
C46 C47 C52 123.7(4) . . ?
C52 C47 C48 118.3(4) . . ?
C43 C48 C47 120.1(3) . . ?
C43 C48 C49 120.9(3) . . ?
C49 C48 C47 119.0(3) . . ?
N6 C49 C48 117.7(3) . . ?
C50 C49 N6 122.0(3) . . ?
C50 C49 C48 120.2(3) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.8(4) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.8(4) . . ?
C52 C51 H51 119.1 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 H52 119.6 . . ?
N5 B1 Ni1 124.2(2) . . ?
N6 B1 Ni1 122.6(2) . . ?
N6 B1 N5 113.2(3) . . ?
C54 C53 H53 121.5 . . ?
C54 C53 C55 117.0(8) . 3_676 ?
C54 C53 C56 118.5(11) . . ?
C55 C53 H53 121.5 3_676 . ?
C55 C53 C56 124.3(11) 3_676 . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.7(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C55 C54 122.2(7) 3_676 . ?
C53 C55 H55 118.9 3_676 . ?
C54 C55 H55 118.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 Cl1 2.2842(8) . ?
Ni1 C1 1.902(3) . ?
Ni1 C22 1.897(3) . ?
Ni1 B1 1.911(3) . ?
N1 C1 1.363(4) . ?
N1 C2 1.392(4) . ?
N1 C13 1.442(4) . ?
N2 C1 1.374(4) . ?
N2 C3 1.386(4) . ?
N2 C4 1.448(4) . ?
N3 C22 1.363(4) . ?
N3 C23 1.398(4) . ?
N3 C34 1.454(4) . ?
N4 C22 1.369(4) . ?
N4 C24 1.387(4) . ?
N4 C25 1.453(4) . ?
N5 H5 0.8800 . ?
N5 C43 1.391(4) . ?
N5 B1 1.433(4) . ?
N6 H6 0.8800 . ?
N6 C49 1.394(4) . ?
N6 B1 1.431(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 C9 1.401(4) . ?
C5 C6 1.391(5) . ?
C5 C12 1.512(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.391(5) . ?
C7 C8 1.384(5) . ?
C7 C11 1.511(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(5) . ?
C9 C10 1.509(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(5) . ?
C13 C18 1.388(5) . ?
C14 C15 1.391(5) . ?
C14 C21 1.512(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 C17 1.384(5) . ?
C16 C20 1.512(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 C19 1.507(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.339(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 C30 1.379(5) . ?
C26 C27 1.400(5) . ?
C26 C33 1.514(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 C29 1.389(5) . ?
C28 C32 1.516(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(5) . ?
C30 C31 1.507(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.388(4) . ?
C34 C39 1.396(5) . ?
C35 C36 1.385(4) . ?
C35 C42 1.507(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(5) . ?
C37 C38 1.380(5) . ?
C37 C41 1.510(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(5) . ?
C39 C40 1.500(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.382(5) . ?
C43 C48 1.420(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.405(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.407(6) . ?
C47 C48 1.422(4) . ?
C47 C52 1.419(6) . ?
C48 C49 1.421(5) . ?
C49 C50 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.353(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.354(9) . ?
C53 C55 1.396(9) 3_676 ?
C53 C56 1.550(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.436(10) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
Cl1 Ni1 C22 N3 -96.6(3) . . . . ?
Cl1 Ni1 C22 N4 68.2(3) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
N1 C13 C14 C15 179.9(3) . . . . ?
N1 C13 C14 C21 2.8(5) . . . . ?
N1 C13 C18 C17 -178.1(3) . . . . ?
N1 C13 C18 C19 -0.3(5) . . . . ?
N2 C4 C5 C6 179.3(3) . . . . ?
N2 C4 C5 C12 3.5(5) . . . . ?
N2 C4 C9 C8 -179.2(3) . . . . ?
N2 C4 C9 C10 -2.2(5) . . . . ?
N3 C23 C24 N4 -0.2(4) . . . . ?
N3 C34 C35 C36 -178.7(3) . . . . ?
N3 C34 C35 C42 0.4(5) . . . . ?
N3 C34 C39 C38 -178.8(3) . . . . ?
N3 C34 C39 C40 3.3(5) . . . . ?
N4 C25 C26 C27 -179.2(3) . . . . ?
N4 C25 C26 C33 -0.7(5) . . . . ?
N4 C25 C30 C29 179.5(3) . . . . ?
N4 C25 C30 C31 4.7(5) . . . . ?
N5 C43 C44 C45 180.0(3) . . . . ?
N5 C43 C48 C47 179.9(3) . . . . ?
N5 C43 C48 C49 1.1(5) . . . . ?
N6 C49 C50 C51 177.9(3) . . . . ?
C1 N1 C2 C3 1.3(4) . . . . ?
C1 N1 C13 C14 -94.7(4) . . . . ?
C1 N1 C13 C18 89.5(4) . . . . ?
C1 N2 C3 C2 -0.6(4) . . . . ?
C1 N2 C4 C5 83.9(4) . . . . ?
C1 N2 C4 C9 -101.7(4) . . . . ?
C2 N1 C1 Ni1 167.1(2) . . . . ?
C2 N1 C1 N2 -1.7(4) . . . . ?
C2 N1 C13 C14 74.6(4) . . . . ?
C2 N1 C13 C18 -101.1(4) . . . . ?
C3 N2 C1 Ni1 -167.0(3) . . . . ?
C3 N2 C1 N1 1.4(4) . . . . ?
C3 N2 C4 C5 -84.1(4) . . . . ?
C3 N2 C4 C9 90.2(4) . . . . ?
C4 N2 C1 Ni1 24.0(5) . . . . ?
C4 N2 C1 N1 -167.6(3) . . . . ?
C4 N2 C3 C2 168.9(3) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C4 C9 C8 -5.0(5) . . . . ?
C5 C4 C9 C10 171.9(3) . . . . ?
C5 C6 C7 C8 -2.4(5) . . . . ?
C5 C6 C7 C11 -179.5(3) . . . . ?
C6 C7 C8 C9 2.4(5) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C9 C4 C5 C6 5.1(5) . . . . ?
C9 C4 C5 C12 -170.7(3) . . . . ?
C11 C7 C8 C9 179.5(3) . . . . ?
C12 C5 C6 C7 174.5(3) . . . . ?
C13 N1 C1 Ni1 -22.5(5) . . . . ?
C13 N1 C1 N2 168.7(3) . . . . ?
C13 N1 C2 C3 -169.3(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C13 C18 C17 6.3(5) . . . . ?
C14 C13 C18 C19 -175.8(3) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C14 C15 C16 C20 -179.0(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C13 -4.2(5) . . . . ?
C16 C17 C18 C19 178.0(3) . . . . ?
C18 C13 C14 C15 -4.4(5) . . . . ?
C18 C13 C14 C21 178.4(3) . . . . ?
C20 C16 C17 C18 -179.0(4) . . . . ?
C21 C14 C15 C16 177.4(3) . . . . ?
C22 N3 C23 C24 0.4(4) . . . . ?
C22 N3 C34 C35 85.8(4) . . . . ?
C22 N3 C34 C39 -94.7(4) . . . . ?
C22 N4 C24 C23 0.0(4) . . . . ?
C22 N4 C25 C26 -105.2(4) . . . . ?
C22 N4 C25 C30 80.7(4) . . . . ?
C23 N3 C22 Ni1 167.7(2) . . . . ?
C23 N3 C22 N4 -0.3(4) . . . . ?
C23 N3 C34 C35 -105.6(4) . . . . ?
C23 N3 C34 C39 73.8(4) . . . . ?
C24 N4 C22 Ni1 -167.3(3) . . . . ?
C24 N4 C22 N3 0.2(4) . . . . ?
C24 N4 C25 C26 85.5(4) . . . . ?
C24 N4 C25 C30 -88.6(4) . . . . ?
C25 N4 C22 Ni1 22.6(5) . . . . ?
C25 N4 C22 N3 -169.9(3) . . . . ?
C25 N4 C24 C23 170.7(3) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C26 C25 C30 C29 5.6(5) . . . . ?
C26 C25 C30 C31 -169.3(3) . . . . ?
C26 C27 C28 C29 2.1(5) . . . . ?
C26 C27 C28 C32 179.5(3) . . . . ?
C27 C28 C29 C30 -1.9(5) . . . . ?
C28 C29 C30 C25 -1.9(5) . . . . ?
C28 C29 C30 C31 173.0(3) . . . . ?
C30 C25 C26 C27 -5.3(5) . . . . ?
C30 C25 C26 C33 173.2(3) . . . . ?
C32 C28 C29 C30 -179.3(3) . . . . ?
C33 C26 C27 C28 -177.2(3) . . . . ?
C34 N3 C22 Ni1 -22.8(5) . . . . ?
C34 N3 C22 N4 169.1(3) . . . . ?
C34 N3 C23 C24 -169.7(3) . . . . ?
C34 C35 C36 C37 -3.0(5) . . . . ?
C35 C34 C39 C38 0.6(5) . . . . ?
C35 C34 C39 C40 -177.2(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
C35 C36 C37 C41 -178.7(3) . . . . ?
C36 C37 C38 C39 1.2(5) . . . . ?
C37 C38 C39 C34 -2.2(5) . . . . ?
C37 C38 C39 C40 175.7(3) . . . . ?
C39 C34 C35 C36 1.9(5) . . . . ?
C39 C34 C35 C42 -179.0(3) . . . . ?
C41 C37 C38 C39 -178.6(3) . . . . ?
C42 C35 C36 C37 177.8(3) . . . . ?
C43 N5 B1 Ni1 -177.8(3) . . . . ?
C43 N5 B1 N6 1.5(5) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C43 C48 C49 N6 0.6(5) . . . . ?
C43 C48 C49 C50 179.2(3) . . . . ?
C44 C43 C48 C47 0.0(5) . . . . ?
C44 C43 C48 C49 -178.8(3) . . . . ?
C44 C45 C46 C47 1.7(7) . . . . ?
C45 C46 C47 C48 -1.7(6) . . . . ?
C45 C46 C47 C52 177.6(4) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C46 C47 C48 C49 179.7(3) . . . . ?
C46 C47 C52 C51 179.8(4) . . . . ?
C47 C48 C49 N6 -178.2(3) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C48 C43 C44 C45 -0.1(5) . . . . ?
C48 C47 C52 C51 -0.9(6) . . . . ?
C48 C49 C50 C51 -0.7(5) . . . . ?
C49 N6 B1 Ni1 179.7(2) . . . . ?
C49 N6 B1 N5 0.3(5) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C50 C51 C52 C47 0.6(7) . . . . ?
C52 C47 C48 C43 -178.4(3) . . . . ?
C52 C47 C48 C49 0.4(5) . . . . ?
B1 Ni1 C22 N3 82.0(3) . . . . ?
B1 Ni1 C22 N4 -113.1(3) . . . . ?
B1 N5 C43 C44 177.7(3) . . . . ?
B1 N5 C43 C48 -2.2(5) . . . . ?
B1 N6 C49 C48 -1.3(5) . . . . ?
B1 N6 C49 C50 -179.9(3) . . . . ?
C53 C54 C55 C53 -3.3(12) . . . 3_676 ?
C55 C53 C54 C55 3.1(12) 3_676 . . . ?
C56 C53 C54 C55 178.8(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4817(7) 14809 20379 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.5183(7) 14835 20379 nmt -1.0001 0.0004 -0.1704 -0.0000 -0.9999 -0.0001
-0.0001 -0.0002 0.9999
