# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_s23mkw14
_database_code_depnum_ccdc_archive 'CCDC 2304313'
loop_
_audit_author_name
_audit_author_address
'Anne-Frederique Pecharman'
;Department of Chemistry, University of Bath
United Kingdom
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H56 B Cl N6 Ni, C3.5 H4'
_chemical_formula_sum            'C55.50 H60 B Cl N6 Ni'
_chemical_formula_weight         916.06
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   17.9362(6)
_cell_length_b                   11.3297(4)
_cell_length_c                   24.0854(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.570(3)
_cell_angle_gamma                90
_cell_volume                     4862.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8900
_cell_measurement_theta_min      4.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8929
_reflns_number_total             15659
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      0.833
_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
_refine_special_details          
;
One molecule of the nickel complex plus half of a molecule of toluene 
constitute the asymmetric unit in this structure. The latter 
is proximate to a crystallographic inversion centre, which necessarily 
means that the methyl group therein is disordered in a 50:50 ratio.

Data were integrated to take account the sample was twinned.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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

_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)
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23mkw39
_database_code_depnum_ccdc_archive 'CCDC 2304317'
loop_
_audit_author_name
_audit_author_address
'Anne-Frederique Pecharman'
;Department of Chemistry, University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-29 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H40 B2 N6'
_chemical_formula_sum            'C41 H40 B2 N6'
_chemical_formula_weight         638.41
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.53560(10)
_cell_length_b                   7.89280(10)
_cell_length_c                   33.1689(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.7810(10)
_cell_angle_gamma                90
_cell_volume                     3277.90(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17895
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1580
_cell_measurement_theta_min      4.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            41247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.290
_diffrn_reflns_theta_min         3.530
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5961
_reflns_number_total             6578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.021
_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)+(0.0658P)²+1.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          
;
The boron-bound and nitrogen-bound hydrogens were located and refined. 
The latter were restrained to residing at a distance of 0.98 Å 
from the relevant parent atoms, while H1 was refined freely.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-H4 = N6-H6 = N5-H5
 0.98 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6A), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C39(H39),
  C40(H40), C41(H41)
3.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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.30870(9) 0.82617(14) 0.61550(3) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.45753(9) 0.85132(14) 0.58700(3) 0.0231(2) Uani 1 1 d . . . . .
N3 N 0.50821(8) 0.50274(14) 0.63929(3) 0.0217(2) Uani 1 1 d . . . . .
N4 N 0.32463(8) 0.42061(13) 0.61525(3) 0.0208(2) Uani 1 1 d D . . . .
H4 H 0.2672(10) 0.396(2) 0.5954(4) 0.037(5) Uiso 1 1 d D . . . .
N5 N 0.65869(9) 0.42152(16) 0.59577(3) 0.0274(3) Uani 1 1 d D . . . .
H5 H 0.6263(14) 0.480(2) 0.5722(4) 0.049(5) Uiso 1 1 d D . . . .
N6 N 0.66924(9) 0.33804(15) 0.66588(3) 0.0258(2) Uani 1 1 d D . . . .
H6 H 0.6404(14) 0.332(2) 0.6928(3) 0.042(5) Uiso 1 1 d D . . . .
C1 C 0.39193(10) 0.73456(16) 0.60267(4) 0.0203(2) Uani 1 1 d . . . . .
C2 C 0.32436(12) 0.99763(17) 0.60899(4) 0.0292(3) Uani 1 1 d . . . . .
H2 H 0.2778 1.0870 0.6159 0.035 Uiso 1 1 calc R U . . .
C3 C 0.41757(12) 1.01355(17) 0.59117(4) 0.0297(3) Uani 1 1 d . . . . .
H3 H 0.4499 1.1161 0.5830 0.036 Uiso 1 1 calc R U . . .
C4 C 0.55484(10) 0.81928(16) 0.56668(4) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.65208(11) 0.84580(17) 0.58790(4) 0.0270(3) Uani 1 1 d . . . . .
C6 C 0.74472(12) 0.83087(19) 0.56684(5) 0.0321(3) Uani 1 1 d . . . . .
H6A H 0.8119 0.8497 0.5806 0.039 Uiso 1 1 calc R U . . .
C7 C 0.74145(12) 0.78908(19) 0.52608(5) 0.0328(3) Uani 1 1 d . . . . .
C8 C 0.64324(12) 0.75904(18) 0.50639(4) 0.0293(3) Uani 1 1 d . . . . .
H8 H 0.6410 0.7260 0.4788 0.035 Uiso 1 1 calc R U . . .
C9 C 0.54774(11) 0.77582(16) 0.52580(4) 0.0241(3) Uani 1 1 d . . . . .
C10 C 0.44162(11) 0.7503(2) 0.50339(4) 0.0311(3) Uani 1 1 d . . . . .
H10A H 0.4037 0.6559 0.5155 0.047 Uiso 1 1 calc R U . . .
H10B H 0.4532 0.7245 0.4750 0.047 Uiso 1 1 calc R U . . .
H10C H 0.3989 0.8538 0.5050 0.047 Uiso 1 1 calc R U . . .
C11 C 0.84337(14) 0.7766(3) 0.50382(6) 0.0506(5) Uani 1 1 d . . . . .
H11A H 0.8841 0.6774 0.5134 0.076 Uiso 1 1 calc R U . . .
H11B H 0.8861 0.8791 0.5088 0.076 Uiso 1 1 calc R U . . .
H11C H 0.8260 0.7652 0.4748 0.076 Uiso 1 1 calc R U . . .
C12 C 0.65588(13) 0.8884(2) 0.63207(4) 0.0364(3) Uani 1 1 d . . . . .
H12A H 0.6233 0.9998 0.6359 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7304 0.8907 0.6425 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6165 0.8025 0.6466 0.055 Uiso 1 1 calc R U . . .
C13 C 0.21276(10) 0.76540(16) 0.63334(4) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.20290(10) 0.78902(15) 0.67470(4) 0.0212(3) Uani 1 1 d . . . . .
C15 C 0.10808(11) 0.73608(16) 0.69098(4) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.0994 0.7505 0.7191 0.029 Uiso 1 1 calc R U . . .
C16 C 0.02585(11) 0.66291(17) 0.66746(5) 0.0279(3) Uani 1 1 d . . . . .
C17 C 0.03843(11) 0.64499(17) 0.62612(4) 0.0286(3) Uani 1 1 d . . . . .
H17 H -0.0176 0.5956 0.6098 0.034 Uiso 1 1 calc R U . . .
C18 C 0.13083(11) 0.69766(17) 0.60829(4) 0.0252(3) Uani 1 1 d . . . . .
C19 C 0.14048(13) 0.6846(2) 0.56328(4) 0.0365(3) Uani 1 1 d . . . . .
H19A H 0.1390 0.7984 0.5514 0.055 Uiso 1 1 calc R U . . .
H19B H 0.0807 0.6180 0.5516 0.055 Uiso 1 1 calc R U . . .
H19C H 0.2080 0.6289 0.5576 0.055 Uiso 1 1 calc R U . . .
C20 C -0.07381(13) 0.6023(2) 0.68647(6) 0.0421(4) Uani 1 1 d . . . . .
H20A H -0.0691 0.4798 0.6910 0.063 Uiso 1 1 calc R U . . .
H20B H -0.1361 0.6273 0.6685 0.063 Uiso 1 1 calc R U . . .
H20C H -0.0812 0.6602 0.7123 0.063 Uiso 1 1 calc R U . . .
C21 C 0.28944(11) 0.87101(17) 0.70090(4) 0.0262(3) Uani 1 1 d . . . . .
H21A H 0.3576 0.8140 0.6969 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2719 0.8616 0.7293 0.039 Uiso 1 1 calc R U . . .
H21C H 0.2953 0.9909 0.6936 0.039 Uiso 1 1 calc R U . . .
C22 C 0.47183(10) 0.51217(16) 0.67901(4) 0.0211(3) Uani 1 1 d . . . . .
C23 C 0.53463(10) 0.57844(17) 0.71071(4) 0.0250(3) Uani 1 1 d . . . . .
H23 H 0.6020 0.6267 0.7056 0.030 Uiso 1 1 calc R U . . .
C24 C 0.49999(11) 0.57522(18) 0.75046(4) 0.0274(3) Uani 1 1 d . . . . .
H24 H 0.5434 0.6240 0.7717 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40479(11) 0.50288(17) 0.75878(4) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.3842 0.4963 0.7859 0.033 Uiso 1 1 calc R U . . .
C26 C 0.33619(11) 0.43734(16) 0.72728(4) 0.0239(3) Uani 1 1 d . . . . .
C27 C 0.36808(10) 0.44885(15) 0.68662(4) 0.0205(3) Uani 1 1 d . . . . .
C28 C 0.29575(10) 0.39546(15) 0.65435(4) 0.0200(2) Uani 1 1 d . . . . .
C29 C 0.19933(10) 0.32268(16) 0.66366(4) 0.0240(3) Uani 1 1 d . . . . .
H29 H 0.1513 0.2848 0.6425 0.029 Uiso 1 1 calc R U . . .
C30 C 0.17170(11) 0.30421(17) 0.70395(4) 0.0281(3) Uani 1 1 d . . . . .
H30 H 0.1061 0.2512 0.7096 0.034 Uiso 1 1 calc R U . . .
C31 C 0.23749(12) 0.36112(17) 0.73514(4) 0.0284(3) Uani 1 1 d . . . . .
H31 H 0.2167 0.3493 0.7622 0.034 Uiso 1 1 calc R U . . .
C32 C 0.75681(11) 0.34640(17) 0.58943(4) 0.0255(3) Uani 1 1 d . . . . .
C33 C 0.80370(12) 0.3526(2) 0.55263(4) 0.0325(3) Uani 1 1 d . . . . .
H33 H 0.7695 0.4118 0.5307 0.039 Uiso 1 1 calc R U . . .
C34 C 0.90185(12) 0.2714(2) 0.54763(4) 0.0353(3) Uani 1 1 d . . . . .
H34 H 0.9333 0.2775 0.5222 0.042 Uiso 1 1 calc R U . . .
C35 C 0.95339(11) 0.1839(2) 0.57827(5) 0.0323(3) Uani 1 1 d . . . . .
H35 H 1.0191 0.1286 0.5738 0.039 Uiso 1 1 calc R U . . .
C36 C 0.90903(11) 0.17551(18) 0.61665(4) 0.0266(3) Uani 1 1 d . . . . .
C37 C 0.80990(10) 0.25996(16) 0.62225(4) 0.0236(3) Uani 1 1 d . . . . .
C38 C 0.76569(10) 0.25609(17) 0.66102(4) 0.0239(3) Uani 1 1 d . . . . .
C39 C 0.81828(11) 0.17040(18) 0.69242(4) 0.0266(3) Uani 1 1 d . . . . .
H39 H 0.7897 0.1700 0.7184 0.032 Uiso 1 1 calc R U . . .
C40 C 0.91373(11) 0.08407(18) 0.68598(4) 0.0294(3) Uani 1 1 d . . . . .
H40 H 0.9480 0.0231 0.7076 0.035 Uiso 1 1 calc R U . . .
C41 C 0.95865(11) 0.08575(18) 0.64907(5) 0.0299(3) Uani 1 1 d . . . . .
H41 H 1.0233 0.0262 0.6454 0.036 Uiso 1 1 calc R U . . .
B1 B 0.42059(11) 0.52812(18) 0.60549(4) 0.0209(3) Uani 1 1 d . . . . .
H1 H 0.4481(12) 0.4965(19) 0.5750(5) 0.021(4) Uiso 1 1 d . . . . .
B2 B 0.60945(12) 0.42421(19) 0.63402(5) 0.0238(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 C1 1.3548(16) . ?
N1 C2 1.3858(17) . ?
N1 C13 1.4478(16) . ?
N2 C1 1.3554(16) . ?
N2 C3 1.3844(17) . ?
N2 C4 1.4441(16) . ?
N3 C22 1.4170(16) . ?
N3 B1 1.5439(17) . ?
N3 B2 1.4307(18) . ?
N4 H4 0.972(5) . ?
N4 C28 1.3779(16) . ?
N4 B1 1.5198(17) . ?
N5 H5 0.979(5) . ?
N5 C32 1.3906(17) . ?
N5 B2 1.4379(18) . ?
N6 H6 0.982(5) . ?
N6 C38 1.3876(17) . ?
N6 B2 1.4367(19) . ?
C1 B1 1.6701(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.341(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3936(19) . ?
C4 C9 1.3973(18) . ?
C5 C6 1.389(2) . ?
C5 C12 1.5015(19) . ?
C6 H6A 0.9500 . ?
C6 C7 1.390(2) . ?
C7 C8 1.386(2) . ?
C7 C11 1.510(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3929(19) . ?
C9 C10 1.5057(19) . ?
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 1.3958(17) . ?
C13 C18 1.3959(19) . ?
C14 C15 1.3933(18) . ?
C14 C21 1.5031(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 C17 1.395(2) . ?
C16 C20 1.5046(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 C19 1.5073(18) . ?
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 . ?
C22 C23 1.3852(18) . ?
C22 C27 1.4271(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.4080(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.4185(19) . ?
C26 C27 1.4279(17) . ?
C26 C31 1.4114(19) . ?
C27 C28 1.4320(18) . ?
C28 C29 1.3865(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.4043(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.3811(19) . ?
C32 C37 1.4223(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.415(2) . ?
C36 C37 1.4301(19) . ?
C36 C41 1.407(2) . ?
C37 C38 1.4251(18) . ?
C38 C39 1.3821(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(2) . ?
C41 H41 0.9500 . ?
B1 H1 1.114(15) . ?

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 N1 C2 110.81(11) . . ?
C1 N1 C13 128.26(11) . . ?
C2 N1 C13 120.93(11) . . ?
C1 N2 C3 111.18(11) . . ?
C1 N2 C4 127.00(11) . . ?
C3 N2 C4 121.77(11) . . ?
C22 N3 B1 114.75(10) . . ?
C22 N3 B2 117.62(11) . . ?
B2 N3 B1 124.87(11) . . ?
C28 N4 H4 112.9(11) . . ?
C28 N4 B1 121.85(10) . . ?
B1 N4 H4 122.4(11) . . ?
C32 N5 H5 114.6(12) . . ?
C32 N5 B2 124.08(12) . . ?
B2 N5 H5 121.2(12) . . ?
C38 N6 H6 116.4(11) . . ?
C38 N6 B2 124.16(11) . . ?
B2 N6 H6 119.5(11) . . ?
N1 C1 N2 104.38(11) . . ?
N1 C1 B1 132.06(11) . . ?
N2 C1 B1 123.50(11) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.05(12) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.54(12) . . ?
C2 C3 H3 126.7 . . ?
C5 C4 N2 118.42(11) . . ?
C5 C4 C9 122.68(12) . . ?
C9 C4 N2 118.71(12) . . ?
C4 C5 C12 120.79(13) . . ?
C6 C5 C4 117.73(13) . . ?
C6 C5 C12 121.47(13) . . ?
C5 C6 H6A 119.2 . . ?
C5 C6 C7 121.55(14) . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C11 120.35(15) . . ?
C8 C7 C6 118.86(13) . . ?
C8 C7 C11 120.78(15) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.97(13) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 121.67(12) . . ?
C8 C9 C4 117.15(13) . . ?
C8 C9 C10 121.17(12) . . ?
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 118.20(11) . . ?
C14 C13 C18 122.59(12) . . ?
C18 C13 N1 119.03(11) . . ?
C13 C14 C21 122.00(12) . . ?
C15 C14 C13 117.30(12) . . ?
C15 C14 C21 120.69(12) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.09(12) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.58(12) . . ?
C15 C16 C20 120.39(14) . . ?
C17 C16 C20 121.03(14) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.63(13) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C19 121.60(13) . . ?
C17 C18 C13 117.74(12) . . ?
C17 C18 C19 120.65(13) . . ?
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 C27 118.90(11) . . ?
C23 C22 N3 121.94(12) . . ?
C23 C22 C27 119.16(12) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.95(12) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.66(13) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.59(12) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 119.02(12) . . ?
C31 C26 C25 121.65(12) . . ?
C31 C26 C27 119.33(12) . . ?
C22 C27 C26 119.25(12) . . ?
C22 C27 C28 121.35(11) . . ?
C26 C27 C28 119.40(12) . . ?
N4 C28 C27 118.38(11) . . ?
N4 C28 C29 122.75(12) . . ?
C29 C28 C27 118.87(12) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.85(12) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.22(13) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.14(12) . . ?
C30 C31 H31 119.9 . . ?
N5 C32 C37 118.26(12) . . ?
C33 C32 N5 122.41(13) . . ?
C33 C32 C37 119.33(13) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.08(14) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.92(13) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.07(13) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 118.46(13) . . ?
C41 C36 C35 122.19(13) . . ?
C41 C36 C37 119.35(13) . . ?
C32 C37 C36 120.10(12) . . ?
C32 C37 C38 120.85(12) . . ?
C38 C37 C36 119.05(12) . . ?
N6 C38 C37 118.31(12) . . ?
C39 C38 N6 121.80(12) . . ?
C39 C38 C37 119.89(12) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.15(13) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.42(13) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.09(13) . . ?
C40 C41 H41 120.0 . . ?
N3 B1 C1 108.11(10) . . ?
N3 B1 H1 113.0(8) . . ?
N4 B1 N3 108.39(10) . . ?
N4 B1 C1 112.72(10) . . ?
N4 B1 H1 110.6(8) . . ?
C1 B1 H1 104.0(8) . . ?
N3 B2 N5 122.37(12) . . ?
N3 B2 N6 123.34(12) . . ?
N6 B2 N5 114.28(12) . . ?

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
N1 C1 B1 N3 -103.47(15) . . . . ?
N1 C1 B1 N4 16.31(19) . . . . ?
N1 C2 C3 N2 0.07(17) . . . . ?
N1 C13 C14 C15 177.37(11) . . . . ?
N1 C13 C14 C21 -1.50(18) . . . . ?
N1 C13 C18 C17 -178.13(11) . . . . ?
N1 C13 C18 C19 0.71(19) . . . . ?
N2 C1 B1 N3 73.25(14) . . . . ?
N2 C1 B1 N4 -166.96(11) . . . . ?
N2 C4 C5 C6 -173.71(12) . . . . ?
N2 C4 C5 C12 6.50(19) . . . . ?
N2 C4 C9 C8 175.02(12) . . . . ?
N2 C4 C9 C10 -4.20(19) . . . . ?
N3 C22 C23 C24 -175.30(12) . . . . ?
N3 C22 C27 C26 171.87(11) . . . . ?
N3 C22 C27 C28 -7.64(17) . . . . ?
N4 C28 C29 C30 -178.01(12) . . . . ?
N5 C32 C33 C34 -178.61(14) . . . . ?
N5 C32 C37 C36 177.66(12) . . . . ?
N5 C32 C37 C38 -2.41(19) . . . . ?
N6 C38 C39 C40 177.75(13) . . . . ?
C1 N1 C2 C3 1.15(17) . . . . ?
C1 N1 C13 C14 106.25(15) . . . . ?
C1 N1 C13 C18 -78.54(17) . . . . ?
C1 N2 C3 C2 -1.27(16) . . . . ?
C1 N2 C4 C5 -102.68(15) . . . . ?
C1 N2 C4 C9 82.19(17) . . . . ?
C2 N1 C1 N2 -1.86(14) . . . . ?
C2 N1 C1 B1 175.32(13) . . . . ?
C2 N1 C13 C14 -74.64(16) . . . . ?
C2 N1 C13 C18 100.57(15) . . . . ?
C3 N2 C1 N1 1.92(14) . . . . ?
C3 N2 C1 B1 -175.58(12) . . . . ?
C3 N2 C4 C5 80.13(17) . . . . ?
C3 N2 C4 C9 -95.00(16) . . . . ?
C4 N2 C1 N1 -175.52(12) . . . . ?
C4 N2 C1 B1 6.99(19) . . . . ?
C4 N2 C3 C2 176.32(12) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C4 C9 C8 0.1(2) . . . . ?
C5 C4 C9 C10 -179.11(13) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C11 178.98(15) . . . . ?
C6 C7 C8 C9 2.5(2) . . . . ?
C7 C8 C9 C4 -2.0(2) . . . . ?
C7 C8 C9 C10 177.21(14) . . . . ?
C9 C4 C5 C6 1.2(2) . . . . ?
C9 C4 C5 C12 -178.58(13) . . . . ?
C11 C7 C8 C9 -177.56(15) . . . . ?
C12 C5 C6 C7 179.08(14) . . . . ?
C13 N1 C1 N2 177.32(12) . . . . ?
C13 N1 C1 B1 -5.5(2) . . . . ?
C13 N1 C2 C3 -178.10(12) . . . . ?
C13 C14 C15 C16 -0.13(19) . . . . ?
C14 C13 C18 C17 -3.14(19) . . . . ?
C14 C13 C18 C19 175.69(12) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C14 C15 C16 C20 177.99(13) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 1.8(2) . . . . ?
C16 C17 C18 C19 -177.08(13) . . . . ?
C18 C13 C14 C15 2.34(18) . . . . ?
C18 C13 C14 C21 -176.53(12) . . . . ?
C20 C16 C17 C18 -178.83(14) . . . . ?
C21 C14 C15 C16 178.75(12) . . . . ?
C22 N3 B1 N4 -46.38(14) . . . . ?
C22 N3 B1 C1 76.10(13) . . . . ?
C22 N3 B2 N5 -174.12(12) . . . . ?
C22 N3 B2 N6 7.50(19) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C22 C27 C28 N4 -5.76(17) . . . . ?
C22 C27 C28 C29 174.99(11) . . . . ?
C23 C22 C27 C26 -7.10(18) . . . . ?
C23 C22 C27 C28 173.40(11) . . . . ?
C23 C24 C25 C26 -3.3(2) . . . . ?
C24 C25 C26 C27 -0.26(19) . . . . ?
C24 C25 C26 C31 179.68(13) . . . . ?
C25 C26 C27 C22 5.45(18) . . . . ?
C25 C26 C27 C28 -175.04(11) . . . . ?
C25 C26 C31 C30 177.86(13) . . . . ?
C26 C27 C28 N4 174.73(11) . . . . ?
C26 C27 C28 C29 -4.51(17) . . . . ?
C27 C22 C23 C24 3.63(19) . . . . ?
C27 C26 C31 C30 -2.2(2) . . . . ?
C27 C28 C29 C30 1.20(18) . . . . ?
C28 N4 B1 N3 35.21(15) . . . . ?
C28 N4 B1 C1 -84.42(14) . . . . ?
C28 C29 C30 C31 1.7(2) . . . . ?
C29 C30 C31 C26 -1.2(2) . . . . ?
C31 C26 C27 C22 -174.49(12) . . . . ?
C31 C26 C27 C28 5.02(18) . . . . ?
C32 N5 B2 N3 -179.92(12) . . . . ?
C32 N5 B2 N6 -1.4(2) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C32 C37 C38 N6 0.34(19) . . . . ?
C32 C37 C38 C39 179.58(13) . . . . ?
C33 C32 C37 C36 -2.1(2) . . . . ?
C33 C32 C37 C38 177.80(13) . . . . ?
C33 C34 C35 C36 -1.1(2) . . . . ?
C34 C35 C36 C37 0.1(2) . . . . ?
C34 C35 C36 C41 179.44(15) . . . . ?
C35 C36 C37 C32 1.49(19) . . . . ?
C35 C36 C37 C38 -178.44(12) . . . . ?
C35 C36 C41 C40 178.66(14) . . . . ?
C36 C37 C38 N6 -179.72(12) . . . . ?
C36 C37 C38 C39 -0.48(19) . . . . ?
C37 C32 C33 C34 1.2(2) . . . . ?
C37 C36 C41 C40 -2.0(2) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
C38 N6 B2 N3 177.65(12) . . . . ?
C38 N6 B2 N5 -0.84(19) . . . . ?
C38 C39 C40 C41 1.7(2) . . . . ?
C39 C40 C41 C36 0.1(2) . . . . ?
C41 C36 C37 C32 -177.85(13) . . . . ?
C41 C36 C37 C38 2.21(19) . . . . ?
B1 N3 C22 C23 -145.99(12) . . . . ?
B1 N3 C22 C27 35.08(15) . . . . ?
B1 N3 B2 N5 25.8(2) . . . . ?
B1 N3 B2 N6 -152.62(13) . . . . ?
B1 N4 C28 C27 -10.39(17) . . . . ?
B1 N4 C28 C29 168.82(12) . . . . ?
B2 N3 C22 C23 51.90(17) . . . . ?
B2 N3 C22 C27 -127.03(13) . . . . ?
B2 N3 B1 N4 114.25(13) . . . . ?
B2 N3 B1 C1 -123.27(12) . . . . ?
B2 N5 C32 C33 -177.21(14) . . . . ?
B2 N5 C32 C37 3.0(2) . . . . ?
B2 N6 C38 C37 1.34(19) . . . . ?
B2 N6 C38 C39 -177.89(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23mkw51
_database_code_depnum_ccdc_archive 'CCDC 2304315'
loop_
_audit_author_name
_audit_author_address
'Anne-Frederique Pecharman'
;Department of Chemistry, University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-29 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 N4 Ni, C12 H8 B O4'
_chemical_formula_sum            'C54 H56 B N4 Ni O4'
_chemical_formula_weight         894.54
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.2169(2)
_cell_length_b                   15.9479(2)
_cell_length_c                   24.7366(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.3640(10)
_cell_angle_gamma                90
_cell_volume                     4768.27(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11089
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0060
_cell_measurement_theta_min      4.5500
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            39214
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.305
_diffrn_reflns_theta_min         3.308
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7678
_reflns_number_total             9486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.085
_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)+(0.0514P)²+1.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C27(H27), C29(H29), C36(H36), C38(H38), C44(H44), C45(H45), C46(H46), C47(H47),
  C50(H50), C51(H51), C52(H52), C53(H53)
2.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73695(3) 0.61896(2) 0.71256(2) 0.02838(9) Uani 1 1 d . . . . .
N1 N 0.70877(13) 0.43919(9) 0.73312(7) 0.0273(3) Uani 1 1 d . . . . .
N2 N 0.74768(14) 0.46050(9) 0.65281(6) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.68887(14) 0.79706(10) 0.68933(8) 0.0339(4) Uani 1 1 d . . . . .
N4 N 0.77048(14) 0.77957(10) 0.77096(8) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.73301(16) 0.50114(11) 0.69927(8) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.70793(17) 0.36136(11) 0.70827(8) 0.0316(4) Uani 1 1 d . . . . .
H2 H 0.692978 0.308875 0.723823 0.038 Uiso 1 1 calc R U . . .
C3 C 0.73251(18) 0.37486(11) 0.65770(8) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.738342 0.333605 0.630558 0.040 Uiso 1 1 calc R U . . .
C4 C 0.77477(17) 0.50259(11) 0.60487(8) 0.0293(4) Uani 1 1 d . . . . .
C5 C 0.88540(18) 0.50946(12) 0.59828(8) 0.0329(4) Uani 1 1 d . . . . .
C6 C 0.9094(2) 0.55066(13) 0.55166(9) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.984381 0.556586 0.546185 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8266(2) 0.58314(13) 0.51319(9) 0.0412(5) Uani 1 1 d . . . . .
C8 C 0.7174(2) 0.57476(13) 0.52156(9) 0.0409(5) Uani 1 1 d . . . . .
H8 H 0.660538 0.596955 0.495173 0.049 Uiso 1 1 calc R U . . .
C9 C 0.68864(19) 0.53477(12) 0.56754(8) 0.0347(4) Uani 1 1 d . . . . .
C10 C 0.5698(2) 0.52880(16) 0.57685(10) 0.0450(5) Uani 1 1 d . . . . .
H10A H 0.552469 0.470544 0.584928 0.067 Uiso 1 1 calc R U . . .
H10B H 0.521375 0.547368 0.543945 0.067 Uiso 1 1 calc R U . . .
H10C H 0.558320 0.564595 0.607723 0.067 Uiso 1 1 calc R U . . .
C11 C 0.8549(3) 0.62625(16) 0.46262(11) 0.0588(7) Uani 1 1 d . . . . .
H11A H 0.889545 0.680546 0.472715 0.088 Uiso 1 1 calc R U . . .
H11B H 0.787221 0.634967 0.436691 0.088 Uiso 1 1 calc R U . . .
H11C H 0.906361 0.591196 0.445646 0.088 Uiso 1 1 calc R U . . .
C12 C 0.9764(2) 0.47424(16) 0.63962(10) 0.0442(5) Uani 1 1 d . . . . .
H12A H 0.967026 0.494019 0.676178 0.066 Uiso 1 1 calc R U . . .
H12B H 1.048191 0.492932 0.630900 0.066 Uiso 1 1 calc R U . . .
H12C H 0.973098 0.412854 0.638687 0.066 Uiso 1 1 calc R U . . .
C13 C 0.68371(16) 0.45374(11) 0.78736(8) 0.0278(4) Uani 1 1 d . . . . .
C14 C 0.76275(17) 0.43247(12) 0.83167(8) 0.0321(4) Uani 1 1 d . . . . .
C15 C 0.7345(2) 0.44254(13) 0.88376(9) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.786617 0.427616 0.914582 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6325(2) 0.47369(13) 0.89189(9) 0.0408(5) Uani 1 1 d . . . . .
C17 C 0.5574(2) 0.49628(13) 0.84682(9) 0.0386(5) Uani 1 1 d . . . . .
H17 H 0.487916 0.518929 0.852252 0.046 Uiso 1 1 calc R U . . .
C18 C 0.58096(18) 0.48673(12) 0.79369(8) 0.0322(4) Uani 1 1 d . . . . .
C19 C 0.49725(19) 0.51083(14) 0.74529(10) 0.0413(5) Uani 1 1 d . . . . .
H19A H 0.527423 0.555866 0.724892 0.062 Uiso 1 1 calc R U . . .
H19B H 0.429330 0.530276 0.758044 0.062 Uiso 1 1 calc R U . . .
H19C H 0.480553 0.462016 0.721446 0.062 Uiso 1 1 calc R U . . .
C20 C 0.6019(3) 0.48312(18) 0.94874(11) 0.0603(7) Uani 1 1 d . . . . .
H20A H 0.546832 0.440627 0.954490 0.090 Uiso 1 1 calc R U . . .
H20B H 0.571036 0.539130 0.952677 0.090 Uiso 1 1 calc R U . . .
H20C H 0.668146 0.475715 0.975852 0.090 Uiso 1 1 calc R U . . .
C21 C 0.87454(19) 0.39929(15) 0.82319(10) 0.0436(5) Uani 1 1 d . . . . .
H21A H 0.867123 0.341039 0.810578 0.065 Uiso 1 1 calc R U . . .
H21B H 0.925107 0.401778 0.857747 0.065 Uiso 1 1 calc R U . . .
H21C H 0.904058 0.433498 0.795725 0.065 Uiso 1 1 calc R U . . .
C22 C 0.73129(16) 0.73681(11) 0.72489(8) 0.0312(4) Uani 1 1 d . . . . .
C23 C 0.70203(19) 0.87592(12) 0.71302(10) 0.0422(5) Uani 1 1 d . . . . .
H23 H 0.679080 0.927789 0.696174 0.051 Uiso 1 1 calc R U . . .
C24 C 0.75343(19) 0.86492(13) 0.76434(11) 0.0425(5) Uani 1 1 d . . . . .
H24 H 0.773986 0.907350 0.790826 0.051 Uiso 1 1 calc R U . . .
C25 C 0.82008(18) 0.73853(12) 0.82033(9) 0.0346(4) Uani 1 1 d . . . . .
C26 C 0.7510(2) 0.70835(14) 0.85608(10) 0.0432(5) Uani 1 1 d . . . . .
C27 C 0.8010(2) 0.66608(14) 0.90241(10) 0.0507(6) Uani 1 1 d . . . . .
H27 H 0.755808 0.644313 0.927285 0.061 Uiso 1 1 calc R U . . .
C28 C 0.9142(3) 0.65476(14) 0.91340(10) 0.0512(6) Uani 1 1 d . . . . .
C29 C 0.9795(2) 0.68645(14) 0.87681(10) 0.0467(5) Uani 1 1 d . . . . .
H29 H 1.057516 0.679710 0.884398 0.056 Uiso 1 1 calc R U . . .
C30 C 0.93420(19) 0.72780(13) 0.82933(9) 0.0377(5) Uani 1 1 d . . . . .
C31 C 1.00515(19) 0.75628(15) 0.78801(11) 0.0456(5) Uani 1 1 d . . . . .
H31A H 0.991430 0.720383 0.755571 0.068 Uiso 1 1 calc R U . . .
H31B H 1.083300 0.752530 0.803893 0.068 Uiso 1 1 calc R U . . .
H31C H 0.986970 0.814482 0.777617 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9649(3) 0.6079(2) 0.96392(12) 0.0737(9) Uani 1 1 d . . . . .
H32A H 0.942898 0.634700 0.996336 0.111 Uiso 1 1 calc R U . . .
H32B H 1.045677 0.608885 0.966486 0.111 Uiso 1 1 calc R U . . .
H32C H 0.938948 0.549676 0.961746 0.111 Uiso 1 1 calc R U . . .
C33 C 0.6280(2) 0.72068(19) 0.84499(13) 0.0606(7) Uani 1 1 d . . . . .
H33A H 0.611267 0.780801 0.843695 0.091 Uiso 1 1 calc R U . . .
H33B H 0.593731 0.694355 0.874152 0.091 Uiso 1 1 calc R U . . .
H33C H 0.598810 0.694943 0.809870 0.091 Uiso 1 1 calc R U . . .
C34 C 0.63161(18) 0.78113(12) 0.63544(9) 0.0345(4) Uani 1 1 d . . . . .
C35 C 0.6917(2) 0.78191(13) 0.59143(10) 0.0435(5) Uani 1 1 d . . . . .
C36 C 0.6322(2) 0.76824(14) 0.53964(10) 0.0499(6) Uani 1 1 d . . . . .
H36 H 0.670458 0.769538 0.508859 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5193(2) 0.75284(15) 0.53138(10) 0.0491(6) Uani 1 1 d . . . . .
C38 C 0.4633(2) 0.75244(14) 0.57633(10) 0.0429(5) Uani 1 1 d . . . . .
H38 H 0.385826 0.742453 0.571065 0.051 Uiso 1 1 calc R U . . .
C39 C 0.51794(18) 0.76631(12) 0.62889(9) 0.0349(4) Uani 1 1 d . . . . .
C40 C 0.45559(18) 0.76253(14) 0.67695(9) 0.0392(5) Uani 1 1 d . . . . .
H40A H 0.468419 0.708098 0.695158 0.059 Uiso 1 1 calc R U . . .
H40B H 0.376318 0.769586 0.664279 0.059 Uiso 1 1 calc R U . . .
H40C H 0.481374 0.807431 0.702730 0.059 Uiso 1 1 calc R U . . .
C41 C 0.4589(3) 0.7331(2) 0.47513(11) 0.0746(10) Uani 1 1 d . . . . .
H41A H 0.493646 0.763344 0.447635 0.112 Uiso 1 1 calc R U . . .
H41B H 0.381373 0.750383 0.472826 0.112 Uiso 1 1 calc R U . . .
H41C H 0.462407 0.672620 0.468441 0.112 Uiso 1 1 calc R U . . .
C42 C 0.8150(2) 0.79313(17) 0.59958(13) 0.0586(7) Uani 1 1 d . . . . .
H42A H 0.835078 0.841894 0.623053 0.088 Uiso 1 1 calc R U . . .
H42B H 0.839970 0.801958 0.564101 0.088 Uiso 1 1 calc R U . . .
H42C H 0.850594 0.742877 0.616899 0.088 Uiso 1 1 calc R U . . .
O1 O 0.74386(13) 0.07314(9) 0.82496(6) 0.0386(3) Uani 1 1 d . . . . .
O2 O 0.86705(13) 0.18476(9) 0.82073(6) 0.0391(3) Uani 1 1 d . . . . .
O3 O 0.72029(12) 0.16372(8) 0.74327(6) 0.0337(3) Uani 1 1 d . . . . .
O4 O 0.86695(13) 0.06695(9) 0.75560(6) 0.0394(3) Uani 1 1 d . . . . .
C43 C 0.77314(17) 0.10701(12) 0.87511(8) 0.0343(4) Uani 1 1 d . . . . .
C44 C 0.74240(19) 0.08227(14) 0.92391(9) 0.0413(5) Uani 1 1 d . . . . .
H44 H 0.693823 0.036151 0.925650 0.050 Uiso 1 1 calc R U . . .
C45 C 0.7846(2) 0.12685(15) 0.97086(9) 0.0451(5) Uani 1 1 d . . . . .
H45 H 0.764808 0.110569 1.005090 0.054 Uiso 1 1 calc R U . . .
C46 C 0.8549(2) 0.19448(15) 0.96839(9) 0.0437(5) Uani 1 1 d . . . . .
H46 H 0.881512 0.224538 1.000797 0.052 Uiso 1 1 calc R U . . .
C47 C 0.88714(19) 0.21913(14) 0.91855(9) 0.0399(5) Uani 1 1 d . . . . .
H47 H 0.935540 0.265313 0.916621 0.048 Uiso 1 1 calc R U . . .
C48 C 0.84623(17) 0.17407(13) 0.87260(8) 0.0342(4) Uani 1 1 d . . . . .
C49 C 0.73522(17) 0.12902(11) 0.69525(8) 0.0312(4) Uani 1 1 d . . . . .
C50 C 0.67741(19) 0.14416(13) 0.64418(9) 0.0374(4) Uani 1 1 d . . . . .
H50 H 0.619917 0.184744 0.638957 0.045 Uiso 1 1 calc R U . . .
C51 C 0.7059(2) 0.09788(15) 0.60008(9) 0.0439(5) Uani 1 1 d . . . . .
H51 H 0.666944 0.107044 0.564462 0.053 Uiso 1 1 calc R U . . .
C52 C 0.7897(2) 0.03924(15) 0.60767(10) 0.0462(5) Uani 1 1 d . . . . .
H52 H 0.806670 0.007760 0.577351 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8501(2) 0.02552(14) 0.65943(10) 0.0434(5) Uani 1 1 d . . . . .
H53 H 0.909066 -0.013868 0.664638 0.052 Uiso 1 1 calc R U . . .
C54 C 0.82148(17) 0.07090(12) 0.70253(9) 0.0334(4) Uani 1 1 d . . . . .
B1 B 0.8001(2) 0.12235(14) 0.78635(10) 0.0344(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 1.9071(18) . ?
Ni1 C22 1.9068(18) . ?
N1 C1 1.355(2) . ?
N1 C2 1.384(2) . ?
N1 C13 1.438(2) . ?
N2 C1 1.354(2) . ?
N2 C3 1.386(2) . ?
N2 C4 1.442(2) . ?
N3 C22 1.354(3) . ?
N3 C23 1.387(3) . ?
N3 C34 1.435(3) . ?
N4 C22 1.354(3) . ?
N4 C24 1.383(3) . ?
N4 C25 1.439(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C9 1.393(3) . ?
C5 C6 1.395(3) . ?
C5 C12 1.505(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 C8 1.386(4) . ?
C7 C11 1.511(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 C10 1.505(3) . ?
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 1.393(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.391(3) . ?
C14 C21 1.508(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 C17 1.384(3) . ?
C16 C20 1.514(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 C19 1.507(3) . ?
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 1.343(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.392(4) . ?
C26 C33 1.500(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 C29 1.386(4) . ?
C28 C32 1.509(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 C31 1.503(3) . ?
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 1.399(3) . ?
C34 C39 1.395(3) . ?
C35 C36 1.395(4) . ?
C35 C42 1.501(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(4) . ?
C37 C38 1.388(3) . ?
C37 C41 1.511(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(3) . ?
C39 C40 1.504(3) . ?
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 . ?
O1 C43 1.352(3) . ?
O1 B1 1.480(3) . ?
O2 C48 1.354(2) . ?
O2 B1 1.477(3) . ?
O3 C49 1.347(2) . ?
O3 B1 1.490(3) . ?
O4 C54 1.350(3) . ?
O4 B1 1.486(3) . ?
C43 C44 1.373(3) . ?
C43 C48 1.400(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.404(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(3) . ?
C49 C50 1.376(3) . ?
C49 C54 1.395(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.402(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.399(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(3) . ?

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
C22 Ni1 C1 176.51(9) . . ?
C1 N1 C2 111.55(16) . . ?
C1 N1 C13 123.66(15) . . ?
C2 N1 C13 124.77(15) . . ?
C1 N2 C3 111.21(16) . . ?
C1 N2 C4 123.34(15) . . ?
C3 N2 C4 125.45(16) . . ?
C22 N3 C23 111.05(19) . . ?
C22 N3 C34 124.52(16) . . ?
C23 N3 C34 124.33(18) . . ?
C22 N4 C24 111.54(19) . . ?
C22 N4 C25 122.58(16) . . ?
C24 N4 C25 125.85(18) . . ?
N1 C1 Ni1 127.88(14) . . ?
N2 C1 Ni1 127.94(14) . . ?
N2 C1 N1 104.08(15) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.33(16) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.83(16) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N2 118.48(18) . . ?
C5 C4 C9 123.17(18) . . ?
C9 C4 N2 118.36(18) . . ?
C4 C5 C6 117.3(2) . . ?
C4 C5 C12 121.71(18) . . ?
C6 C5 C12 120.9(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.94(19) . . ?
C6 C7 C11 120.5(2) . . ?
C8 C7 C11 120.6(2) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 121.83(19) . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C10 121.2(2) . . ?
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 118.53(17) . . ?
C18 C13 N1 118.97(18) . . ?
C18 C13 C14 122.49(18) . . ?
C13 C14 C21 120.95(19) . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C21 121.4(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 C20 121.3(2) . . ?
C17 C16 C20 119.9(2) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 117.4(2) . . ?
C13 C18 C19 121.75(18) . . ?
C17 C18 C19 120.8(2) . . ?
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 127.95(15) . . ?
N3 C22 N4 104.14(16) . . ?
N4 C22 Ni1 127.90(16) . . ?
N3 C23 H23 126.6 . . ?
C24 C23 N3 106.88(19) . . ?
C24 C23 H23 126.6 . . ?
N4 C24 H24 126.8 . . ?
C23 C24 N4 106.39(19) . . ?
C23 C24 H24 126.8 . . ?
C26 C25 N4 118.4(2) . . ?
C30 C25 N4 118.72(19) . . ?
C30 C25 C26 122.8(2) . . ?
C25 C26 C33 121.4(2) . . ?
C27 C26 C25 117.1(2) . . ?
C27 C26 C33 121.5(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.6(2) . . ?
C27 C28 C32 120.4(3) . . ?
C29 C28 C32 121.0(3) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(2) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C31 121.2(2) . . ?
C29 C30 C25 117.4(2) . . ?
C29 C30 C31 121.3(2) . . ?
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 118.7(2) . . ?
C39 C34 N3 118.72(18) . . ?
C39 C34 C35 122.5(2) . . ?
C34 C35 C42 121.8(2) . . ?
C36 C35 C34 116.8(2) . . ?
C36 C35 C42 121.4(2) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 C35 122.5(2) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 118.6(2) . . ?
C36 C37 C41 121.0(3) . . ?
C38 C37 C41 120.4(3) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.5(2) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C40 121.7(2) . . ?
C38 C39 C34 118.0(2) . . ?
C38 C39 C40 120.2(2) . . ?
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 . . ?
C43 O1 B1 107.12(16) . . ?
C48 O2 B1 107.22(16) . . ?
C49 O3 B1 106.89(16) . . ?
C54 O4 B1 106.91(16) . . ?
O1 C43 C44 128.5(2) . . ?
O1 C43 C48 110.46(18) . . ?
C44 C43 C48 121.1(2) . . ?
C43 C44 H44 121.0 . . ?
C43 C44 C45 118.1(2) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 121.2 . . ?
C48 C47 C46 117.7(2) . . ?
C48 C47 H47 121.2 . . ?
O2 C48 C43 110.30(18) . . ?
O2 C48 C47 128.40(19) . . ?
C47 C48 C43 121.30(19) . . ?
O3 C49 C50 128.34(19) . . ?
O3 C49 C54 110.83(18) . . ?
C50 C49 C54 120.82(19) . . ?
C49 C50 H50 121.0 . . ?
C49 C50 C51 118.0(2) . . ?
C51 C50 H50 121.0 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(2) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 121.1 . . ?
C54 C53 C52 117.9(2) . . ?
C54 C53 H53 121.1 . . ?
O4 C54 C49 110.66(18) . . ?
O4 C54 C53 127.9(2) . . ?
C53 C54 C49 121.5(2) . . ?
O1 B1 O3 112.31(18) . . ?
O1 B1 O4 110.88(17) . . ?
O2 B1 O1 104.83(17) . . ?
O2 B1 O3 111.32(17) . . ?
O2 B1 O4 113.32(19) . . ?
O4 B1 O3 104.39(17) . . ?

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
N1 C2 C3 N2 -0.1(2) . . . . ?
N1 C13 C14 C15 -176.39(17) . . . . ?
N1 C13 C14 C21 3.3(3) . . . . ?
N1 C13 C18 C17 177.00(17) . . . . ?
N1 C13 C18 C19 -2.5(3) . . . . ?
N2 C4 C5 C6 -179.81(17) . . . . ?
N2 C4 C5 C12 0.0(3) . . . . ?
N2 C4 C9 C8 -179.75(17) . . . . ?
N2 C4 C9 C10 1.8(3) . . . . ?
N3 C23 C24 N4 -0.1(3) . . . . ?
N3 C34 C35 C36 -178.40(18) . . . . ?
N3 C34 C35 C42 4.2(3) . . . . ?
N3 C34 C39 C38 178.89(17) . . . . ?
N3 C34 C39 C40 -3.0(3) . . . . ?
N4 C25 C26 C27 177.56(18) . . . . ?
N4 C25 C26 C33 -2.3(3) . . . . ?
N4 C25 C30 C29 -178.72(18) . . . . ?
N4 C25 C30 C31 -1.5(3) . . . . ?
C1 N1 C2 C3 0.2(2) . . . . ?
C1 N1 C13 C14 -106.7(2) . . . . ?
C1 N1 C13 C18 74.7(2) . . . . ?
C1 N2 C3 C2 -0.1(2) . . . . ?
C1 N2 C4 C5 94.0(2) . . . . ?
C1 N2 C4 C9 -85.7(2) . . . . ?
C2 N1 C1 Ni1 176.51(15) . . . . ?
C2 N1 C1 N2 -0.2(2) . . . . ?
C2 N1 C13 C14 75.4(2) . . . . ?
C2 N1 C13 C18 -103.2(2) . . . . ?
C3 N2 C1 Ni1 -176.54(15) . . . . ?
C3 N2 C1 N1 0.2(2) . . . . ?
C3 N2 C4 C5 -86.5(2) . . . . ?
C3 N2 C4 C9 93.8(2) . . . . ?
C4 N2 C1 Ni1 3.0(3) . . . . ?
C4 N2 C1 N1 179.74(17) . . . . ?
C4 N2 C3 C2 -179.64(19) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C5 C4 C9 C10 -177.91(19) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C11 -179.0(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C7 C8 C9 C10 178.0(2) . . . . ?
C9 C4 C5 C6 -0.1(3) . . . . ?
C9 C4 C5 C12 179.73(19) . . . . ?
C11 C7 C8 C9 179.5(2) . . . . ?
C12 C5 C6 C7 179.8(2) . . . . ?
C13 N1 C1 Ni1 -1.6(3) . . . . ?
C13 N1 C1 N2 -178.33(17) . . . . ?
C13 N1 C2 C3 178.27(18) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C14 C13 C18 C19 178.88(18) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C14 C15 C16 C20 179.0(2) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C16 C17 C18 C19 179.2(2) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
C18 C13 C14 C21 -178.14(19) . . . . ?
C20 C16 C17 C18 -178.4(2) . . . . ?
C21 C14 C15 C16 179.4(2) . . . . ?
C22 N3 C23 C24 -0.1(3) . . . . ?
C22 N3 C34 C35 -93.5(2) . . . . ?
C22 N3 C34 C39 87.1(2) . . . . ?
C22 N4 C24 C23 0.2(3) . . . . ?
C22 N4 C25 C26 -84.6(2) . . . . ?
C22 N4 C25 C30 92.9(2) . . . . ?
C23 N3 C22 Ni1 -178.79(15) . . . . ?
C23 N3 C22 N4 0.2(2) . . . . ?
C23 N3 C34 C35 90.6(2) . . . . ?
C23 N3 C34 C39 -88.7(2) . . . . ?
C24 N4 C22 Ni1 178.74(15) . . . . ?
C24 N4 C22 N3 -0.3(2) . . . . ?
C24 N4 C25 C26 93.3(2) . . . . ?
C24 N4 C25 C30 -89.1(3) . . . . ?
C25 N4 C22 Ni1 -3.0(3) . . . . ?
C25 N4 C22 N3 177.97(17) . . . . ?
C25 N4 C24 C23 -177.9(2) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 C29 -1.3(3) . . . . ?
C26 C25 C30 C31 175.94(19) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C26 C27 C28 C32 -179.5(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C25 1.7(3) . . . . ?
C28 C29 C30 C31 -175.5(2) . . . . ?
C30 C25 C26 C27 0.1(3) . . . . ?
C30 C25 C26 C33 -179.7(2) . . . . ?
C32 C28 C29 C30 178.2(2) . . . . ?
C33 C26 C27 C28 -179.5(2) . . . . ?
C34 N3 C22 Ni1 4.9(3) . . . . ?
C34 N3 C22 N4 -176.10(18) . . . . ?
C34 N3 C23 C24 176.23(19) . . . . ?
C34 C35 C36 C37 -1.3(3) . . . . ?
C35 C34 C39 C38 -0.4(3) . . . . ?
C35 C34 C39 C40 177.67(19) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C35 C36 C37 C41 -176.2(2) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C37 C38 C39 C40 -177.9(2) . . . . ?
C39 C34 C35 C36 0.9(3) . . . . ?
C39 C34 C35 C42 -176.5(2) . . . . ?
C41 C37 C38 C39 176.8(2) . . . . ?
C42 C35 C36 C37 176.2(2) . . . . ?
O1 C43 C44 C45 179.3(2) . . . . ?
O1 C43 C48 O2 -0.6(2) . . . . ?
O1 C43 C48 C47 179.5(2) . . . . ?
O3 C49 C50 C51 -177.9(2) . . . . ?
O3 C49 C54 O4 -1.1(2) . . . . ?
O3 C49 C54 C53 178.14(19) . . . . ?
C43 O1 B1 O2 2.2(2) . . . . ?
C43 O1 B1 O3 -118.79(18) . . . . ?
C43 O1 B1 O4 124.86(18) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C44 C43 C48 O2 177.9(2) . . . . ?
C44 C43 C48 C47 -2.0(3) . . . . ?
C44 C45 C46 C47 -1.1(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C46 C47 C48 O2 -178.6(2) . . . . ?
C46 C47 C48 C43 1.3(3) . . . . ?
C48 O2 B1 O1 -2.6(2) . . . . ?
C48 O2 B1 O3 119.06(19) . . . . ?
C48 O2 B1 O4 -123.63(19) . . . . ?
C48 C43 C44 C45 1.1(3) . . . . ?
C49 O3 B1 O1 -115.15(18) . . . . ?
C49 O3 B1 O2 127.66(18) . . . . ?
C49 O3 B1 O4 5.0(2) . . . . ?
C49 C50 C51 C52 -0.3(3) . . . . ?
C50 C49 C54 O4 179.32(18) . . . . ?
C50 C49 C54 C53 -1.5(3) . . . . ?
C50 C51 C52 C53 -1.3(4) . . . . ?
C51 C52 C53 C54 1.5(4) . . . . ?
C52 C53 C54 O4 178.9(2) . . . . ?
C52 C53 C54 C49 -0.1(3) . . . . ?
C54 O4 B1 O1 115.47(18) . . . . ?
C54 O4 B1 O2 -126.97(18) . . . . ?
C54 O4 B1 O3 -5.7(2) . . . . ?
C54 C49 C50 C51 1.6(3) . . . . ?
B1 O1 C43 C44 -179.4(2) . . . . ?
B1 O1 C43 C48 -1.1(2) . . . . ?
B1 O2 C48 C43 2.1(2) . . . . ?
B1 O2 C48 C47 -178.1(2) . . . . ?
B1 O3 C49 C50 176.9(2) . . . . ?
B1 O3 C49 C54 -2.7(2) . . . . ?
B1 O4 C54 C49 4.3(2) . . . . ?
B1 O4 C54 C53 -174.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23mkw50
_database_code_depnum_ccdc_archive 'CCDC 2304316'
loop_
_audit_author_name
_audit_author_address
'Anne-Frederique Pecharman'
;Department of Chemistry, University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-29 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 N4 Ni2, C12 H8 B O4'
_chemical_formula_sum            'C55.20 H57 B F0.20 N4 Ni2 O4'
_chemical_formula_weight         972.47
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0673(3)
_cell_length_b                   13.4580(5)
_cell_length_c                   15.2235(5)
_cell_angle_alpha                91.823(3)
_cell_angle_beta                 99.146(3)
_cell_angle_gamma                97.973(3)
_cell_volume                     2413.62(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.1050
_cell_measurement_theta_min      4.3730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.221
_diffrn_reflns_theta_min         3.750
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7610
_reflns_number_total             9612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9612
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.012
_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)+(0.0493P)²+0.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          
;
There is a small amount of disordered, guest solvent, in the asymmetric unit. This was 
treated using the solvent mask algorithm available in Olex-2. Allowance has been 
made for 0.4 molecules of fluorobenzene, per unit cell, in the formula as presented 
to account for solvent presence. 65:35 disorder was modelled for the 
mesityl group based on C25 with the inclusion of distance and ADP restraints, 
on merit, to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C25 \\sim N4-C25A
 with sigma of 0.005
 C32-C28 \\sim C32A-C28A \\sim C33A-C26A \\sim C33-C26 \\sim C31-C30 \\sim
C31A-C30A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26 \\sim C31 \\sim C32 \\sim
C33 \\sim C25A \\sim C30A \\sim C29A \\sim C28A \\sim C27A \\sim C26A \\sim
C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C26) = Uanis(C26A)
4. Others
 Fixed Sof: C25(0.65) C30(0.65) C29(0.65) H29(0.65) C28(0.65) C27(0.65)
 H27(0.65) C26(0.65) C31(0.65) H31A(0.65) H31B(0.65) H31C(0.65) C32(0.65)
 H32A(0.65) H32B(0.65) H32C(0.65) C33(0.65) H33A(0.65) H33B(0.65) H33C(0.65)
 C25A(0.35) C30A(0.35) C29A(0.35) H29A(0.35) C28A(0.35) C27A(0.35) H27A(0.35)
 C26A(0.35) C31A(0.35) H31D(0.35) H31E(0.35) H31F(0.35) C32A(0.35) H32D(0.35)
 H32E(0.35) H32F(0.35) C33A(0.35) H33D(0.35) H33E(0.35) H33F(0.35)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C36(H36), C38(H38), C29(H29), C27(H27), C29A(H29A), C27A(H27A), C45(H45),
 C46(H46), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54)
5.b Fitted hexagon refined as free rotating group:
 C25(C30,C29,C28,C27,C26), C25A(C30A,C29A,C28A,C27A,C26A)
5.c 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), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C33A(H33D,
 H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71043(3) 0.81460(3) 0.20141(2) 0.03655(10) Uani 1 1 d . . . . .
Ni2 Ni 0.69545(3) 0.61770(3) 0.21180(2) 0.03643(10) Uani 1 1 d . . . . .
N1 N 0.70076(15) 0.71251(15) 0.03203(11) 0.0390(4) Uani 1 1 d . . . . .
N2 N 0.75974(15) 0.86763(15) 0.01837(11) 0.0372(4) Uani 1 1 d . . . . .
N3 N 0.73110(16) 0.72329(15) 0.38171(11) 0.0382(4) Uani 1 1 d . . . . .
N4 N 0.75861(15) 0.57349(15) 0.40700(11) 0.0380(4) Uani 1 1 d D . . . .
C1 C 0.72688(17) 0.80235(18) 0.07981(13) 0.0359(5) Uani 1 1 d . . . . .
C2 C 0.7159(2) 0.7211(2) -0.05617(14) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.702850 0.668477 -0.101336 0.052 Uiso 1 1 calc R U . . .
C3 C 0.75239(19) 0.8180(2) -0.06475(14) 0.0429(5) Uani 1 1 d . . . . .
H3 H 0.770070 0.847679 -0.117552 0.051 Uiso 1 1 calc R U . . .
C4 C 0.80418(18) 0.97161(18) 0.03735(13) 0.0360(5) Uani 1 1 d . . . . .
C5 C 0.91180(17) 0.99766(18) 0.08902(13) 0.0357(5) Uani 1 1 d . . . . .
C6 C 0.95245(18) 1.09915(18) 0.10716(14) 0.0386(5) Uani 1 1 d . . . . .
H6 H 1.025172 1.117974 0.142430 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8906(2) 1.17423(19) 0.07563(15) 0.0422(5) Uani 1 1 d . . . . .
C8 C 0.7860(2) 1.1452(2) 0.02227(16) 0.0442(5) Uani 1 1 d . . . . .
H8 H 0.743538 1.195542 -0.001228 0.053 Uiso 1 1 calc R U . . .
C9 C 0.74140(18) 1.0445(2) 0.00211(14) 0.0417(5) Uani 1 1 d . . . . .
C10 C 0.6284(2) 1.0155(2) -0.05722(18) 0.0564(7) Uani 1 1 d . . . . .
H10A H 0.585174 1.072135 -0.058692 0.085 Uiso 1 1 calc R U . . .
H10B H 0.585981 0.957525 -0.033944 0.085 Uiso 1 1 calc R U . . .
H10C H 0.640331 0.997997 -0.117642 0.085 Uiso 1 1 calc R U . . .
C11 C 0.9384(2) 1.2830(2) 0.0985(2) 0.0573(7) Uani 1 1 d . . . . .
H11A H 0.935588 1.299358 0.161182 0.086 Uiso 1 1 calc R U . . .
H11B H 0.893409 1.325469 0.060649 0.086 Uiso 1 1 calc R U . . .
H11C H 1.017250 1.294954 0.088409 0.086 Uiso 1 1 calc R U . . .
C12 C 0.98339(19) 0.91927(19) 0.12162(15) 0.0413(5) Uani 1 1 d . . . . .
H12A H 0.945462 0.877374 0.162709 0.062 Uiso 1 1 calc R U . . .
H12B H 1.057450 0.952158 0.152640 0.062 Uiso 1 1 calc R U . . .
H12C H 0.993972 0.877109 0.070799 0.062 Uiso 1 1 calc R U . . .
C13 C 0.67453(18) 0.62096(18) 0.07463(13) 0.0366(5) Uani 1 1 d . . . . .
C14 C 0.76203(19) 0.56305(19) 0.09871(14) 0.0417(5) Uani 1 1 d . . . . .
C15 C 0.7354(2) 0.47521(19) 0.14297(15) 0.0424(5) Uani 1 1 d . . . . .
H15 H 0.792962 0.434786 0.160092 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6265(2) 0.44525(18) 0.16271(14) 0.0404(5) Uani 1 1 d . . . . .
C17 C 0.54286(18) 0.50667(18) 0.13992(14) 0.0389(5) Uani 1 1 d . . . . .
H17 H 0.469823 0.487838 0.155231 0.047 Uiso 1 1 calc R U . . .
C18 C 0.56349(17) 0.59470(18) 0.09541(13) 0.0366(5) Uani 1 1 d . . . . .
C19 C 0.47069(19) 0.65670(19) 0.06788(15) 0.0427(5) Uani 1 1 d . . . . .
H19A H 0.409525 0.639612 0.102530 0.064 Uiso 1 1 calc R U . . .
H19B H 0.440902 0.642747 0.004298 0.064 Uiso 1 1 calc R U . . .
H19C H 0.501125 0.728180 0.078847 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5996(2) 0.3485(2) 0.20544(17) 0.0508(6) Uani 1 1 d . . . . .
H20A H 0.669805 0.328530 0.236776 0.076 Uiso 1 1 calc R U . . .
H20B H 0.563025 0.296273 0.159573 0.076 Uiso 1 1 calc R U . . .
H20C H 0.548227 0.357056 0.248024 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8789(2) 0.5920(2) 0.07563(18) 0.0538(6) Uani 1 1 d . . . . .
H21A H 0.904046 0.663758 0.090563 0.081 Uiso 1 1 calc R U . . .
H21B H 0.876500 0.578014 0.011728 0.081 Uiso 1 1 calc R U . . .
H21C H 0.931974 0.552862 0.109613 0.081 Uiso 1 1 calc R U . . .
C22 C 0.73234(17) 0.63378(18) 0.33855(13) 0.0363(5) Uani 1 1 d . . . . .
C23 C 0.7554(2) 0.7197(2) 0.47364(14) 0.0453(5) Uani 1 1 d . . . . .
H23 H 0.758730 0.773241 0.516574 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7730(2) 0.62599(19) 0.48955(14) 0.0438(5) Uani 1 1 d . . . . .
H24 H 0.791834 0.599803 0.546344 0.053 Uiso 1 1 calc R U . . .
C34 C 0.71092(19) 0.81070(18) 0.33467(13) 0.0366(5) Uani 1 1 d . . . . .
C35 C 0.80530(18) 0.88162(18) 0.32387(13) 0.0382(5) Uani 1 1 d . . . . .
C36 C 0.7821(2) 0.96749(18) 0.27827(14) 0.0406(5) Uani 1 1 d . . . . .
H36 H 0.843740 1.015591 0.268549 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6717(2) 0.9847(2) 0.24674(14) 0.0438(5) Uani 1 1 d . . . . .
C38 C 0.5818(2) 0.9104(2) 0.25606(15) 0.0450(5) Uani 1 1 d . . . . .
H38 H 0.506788 0.919842 0.231564 0.054 Uiso 1 1 calc R U . . .
C39 C 0.59807(18) 0.8230(2) 0.29992(14) 0.0413(5) Uani 1 1 d . . . . .
C40 C 0.4988(2) 0.7472(2) 0.31424(19) 0.0579(7) Uani 1 1 d . . . . .
H40A H 0.429188 0.762902 0.278240 0.087 Uiso 1 1 calc R U . . .
H40B H 0.491128 0.749913 0.377370 0.087 Uiso 1 1 calc R U . . .
H40C H 0.511598 0.679682 0.296404 0.087 Uiso 1 1 calc R U . . .
C41 C 0.6499(3) 1.0811(2) 0.20593(19) 0.0588(7) Uani 1 1 d . . . . .
H41A H 0.721939 1.119962 0.197447 0.088 Uiso 1 1 calc R U . . .
H41B H 0.613168 1.120024 0.245414 0.088 Uiso 1 1 calc R U . . .
H41C H 0.600151 1.066606 0.148148 0.088 Uiso 1 1 calc R U . . .
C42 C 0.9242(2) 0.8688(2) 0.36419(17) 0.0512(6) Uani 1 1 d . . . . .
H42A H 0.933996 0.798102 0.357107 0.077 Uiso 1 1 calc R U . . .
H42B H 0.937697 0.889663 0.427718 0.077 Uiso 1 1 calc R U . . .
H42C H 0.978314 0.910361 0.334043 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7701(7) 0.4691(2) 0.3983(6) 0.039(2) Uani 0.65 1 d DG U P A 1
C30 C 0.6884(5) 0.3999(4) 0.4267(6) 0.0317(9) Uani 0.65 1 d DG U P A 1
C29 C 0.7074(4) 0.3012(3) 0.4378(4) 0.0409(13) Uani 0.65 1 d G U P A 1
H29 H 0.651563 0.253954 0.457230 0.049 Uiso 0.65 1 calc R U P A 1
C28 C 0.8081(5) 0.2717(2) 0.4206(3) 0.0452(13) Uani 0.65 1 d DG U P A 1
C27 C 0.8898(4) 0.3409(4) 0.3923(5) 0.0479(13) Uani 0.65 1 d G U P A 1
H27 H 0.958672 0.320786 0.380487 0.057 Uiso 0.65 1 calc R U P A 1
C26 C 0.8708(6) 0.4396(3) 0.3811(7) 0.0495(8) Uani 0.65 1 d DG U P A 1
C31 C 0.5804(7) 0.4316(9) 0.4505(10) 0.0412(15) Uani 0.65 1 d D U P A 1
H31A H 0.596580 0.464813 0.510370 0.062 Uiso 0.65 1 calc R U P A 1
H31B H 0.523068 0.372218 0.449323 0.062 Uiso 0.65 1 calc R U P A 1
H31C H 0.551964 0.478339 0.407317 0.062 Uiso 0.65 1 calc R U P A 1
C32 C 0.8348(6) 0.1663(3) 0.4402(3) 0.0590(13) Uani 0.65 1 d D U P A 1
H32A H 0.904816 0.156338 0.418337 0.089 Uiso 0.65 1 calc R U P A 1
H32B H 0.772143 0.116448 0.410207 0.089 Uiso 0.65 1 calc R U P A 1
H32C H 0.844595 0.158405 0.504623 0.089 Uiso 0.65 1 calc R U P A 1
C33 C 0.9657(7) 0.5127(4) 0.3536(6) 0.0543(15) Uani 0.65 1 d D U P A 1
H33A H 0.934231 0.550845 0.304201 0.082 Uiso 0.65 1 calc R U P A 1
H33B H 1.022583 0.475212 0.334598 0.082 Uiso 0.65 1 calc R U P A 1
H33C H 1.001250 0.559197 0.404303 0.082 Uiso 0.65 1 calc R U P A 1
C25A C 0.7824(14) 0.4733(5) 0.4064(13) 0.033(3) Uani 0.35 1 d DG U P A 2
C30A C 0.7069(11) 0.3938(8) 0.4281(12) 0.049(2) Uani 0.35 1 d DG U P A 2
C29A C 0.7329(10) 0.2965(6) 0.4246(9) 0.043(2) Uani 0.35 1 d G U P A 2
H29A H 0.681285 0.242148 0.439433 0.051 Uiso 0.35 1 calc R U P A 2
C28A C 0.8345(11) 0.2786(4) 0.3994(7) 0.060(3) Uani 0.35 1 d DG U P A 2
C27A C 0.9100(10) 0.3581(8) 0.3777(10) 0.068(3) Uani 0.35 1 d G U P A 2
H27A H 0.979437 0.345879 0.360477 0.081 Uiso 0.35 1 calc R U P A 2
C26A C 0.8840(13) 0.4554(6) 0.3812(13) 0.0495(8) Uani 0.35 1 d DG U P A 2
C31A C 0.5932(13) 0.4136(18) 0.4503(19) 0.044(3) Uani 0.35 1 d D U P A 2
H31D H 0.552520 0.445716 0.400719 0.065 Uiso 0.35 1 calc R U P A 2
H31E H 0.605713 0.457951 0.504368 0.065 Uiso 0.35 1 calc R U P A 2
H31F H 0.548096 0.349810 0.460260 0.065 Uiso 0.35 1 calc R U P A 2
C32A C 0.8639(12) 0.1730(6) 0.4098(9) 0.080(3) Uani 0.35 1 d D U P A 2
H32D H 0.893756 0.151648 0.357179 0.120 Uiso 0.35 1 calc R U P A 2
H32E H 0.795519 0.126834 0.415872 0.120 Uiso 0.35 1 calc R U P A 2
H32F H 0.921250 0.172381 0.463045 0.120 Uiso 0.35 1 calc R U P A 2
C33A C 0.9653(12) 0.5465(8) 0.3627(11) 0.055(2) Uani 0.35 1 d D U P A 2
H33D H 0.941161 0.567496 0.302498 0.083 Uiso 0.35 1 calc R U P A 2
H33E H 1.042092 0.528911 0.367651 0.083 Uiso 0.35 1 calc R U P A 2
H33F H 0.964932 0.601671 0.406236 0.083 Uiso 0.35 1 calc R U P A 2
O1 O 0.77112(15) 0.53934(15) 0.81767(10) 0.0508(4) Uani 1 1 d . . . . .
O2 O 0.74780(14) 0.50179(14) 0.66396(10) 0.0458(4) Uani 1 1 d . . . . .
O3 O 0.65030(14) 0.63458(14) 0.71894(11) 0.0475(4) Uani 1 1 d . . . . .
O4 O 0.84640(14) 0.66754(15) 0.72093(11) 0.0509(4) Uani 1 1 d . . . . .
C43 C 0.78641(19) 0.4434(2) 0.80116(15) 0.0458(6) Uani 1 1 d . . . . .
C44 C 0.77275(18) 0.4203(2) 0.70919(15) 0.0428(5) Uani 1 1 d . . . . .
C45 C 0.7876(2) 0.3287(2) 0.67579(17) 0.0499(6) Uani 1 1 d . . . . .
H45 H 0.779474 0.314193 0.613417 0.060 Uiso 1 1 calc R U . . .
C46 C 0.8151(2) 0.2570(2) 0.7367(2) 0.0561(7) Uani 1 1 d . . . . .
H46 H 0.825625 0.192365 0.715447 0.067 Uiso 1 1 calc R U . . .
C47 C 0.8273(2) 0.2786(3) 0.8276(2) 0.0604(8) Uani 1 1 d . . . . .
H47 H 0.845967 0.228561 0.867821 0.073 Uiso 1 1 calc R U . . .
C48 C 0.8126(2) 0.3723(3) 0.86090(17) 0.0576(7) Uani 1 1 d . . . . .
H48 H 0.820444 0.386935 0.923234 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6824(2) 0.7325(2) 0.70309(15) 0.0464(6) Uani 1 1 d . . . . .
C50 C 0.7994(2) 0.7518(2) 0.70485(15) 0.0483(6) Uani 1 1 d . . . . .
C51 C 0.8509(3) 0.8464(2) 0.69002(18) 0.0603(7) Uani 1 1 d . . . . .
H51 H 0.930441 0.859832 0.690852 0.072 Uiso 1 1 calc R U . . .
C52 C 0.7838(3) 0.9213(3) 0.6739(2) 0.0720(9) Uani 1 1 d . . . . .
H52 H 0.817795 0.987040 0.663876 0.086 Uiso 1 1 calc R U . . .
C53 C 0.6689(3) 0.9020(3) 0.6722(3) 0.0739(9) Uani 1 1 d . . . . .
H53 H 0.624479 0.954643 0.660923 0.089 Uiso 1 1 calc R U . . .
C54 C 0.6160(3) 0.8065(2) 0.6868(2) 0.0605(7) Uani 1 1 d . . . . .
H54 H 0.536319 0.793313 0.685523 0.073 Uiso 1 1 calc R U . . .
B1 B 0.7535(2) 0.5857(2) 0.73039(17) 0.0449(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Ni2 2.6423(6) . ?
Ni1 C1 1.897(2) . ?
Ni1 C34 2.0300(19) . ?
Ni1 C35 2.128(2) . ?
Ni1 C36 2.320(2) . ?
Ni1 C37 2.497(3) . ?
Ni1 C38 2.379(3) . ?
Ni1 C39 2.186(2) . ?
Ni2 C13 2.0657(19) . ?
Ni2 C14 2.162(2) . ?
Ni2 C15 2.302(2) . ?
Ni2 C16 2.407(2) . ?
Ni2 C17 2.305(2) . ?
Ni2 C18 2.169(2) . ?
Ni2 C22 1.908(2) . ?
N1 C1 1.362(3) . ?
N1 C2 1.390(3) . ?
N1 C13 1.431(3) . ?
N2 C1 1.370(3) . ?
N2 C3 1.396(3) . ?
N2 C4 1.430(3) . ?
N3 C22 1.357(3) . ?
N3 C23 1.387(3) . ?
N3 C34 1.426(3) . ?
N4 C22 1.366(3) . ?
N4 C24 1.396(3) . ?
N4 C25 1.434(3) . ?
N4 C25A 1.418(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.335(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C9 1.391(3) . ?
C5 C6 1.389(3) . ?
C5 C12 1.502(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 C8 1.387(3) . ?
C7 C11 1.505(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 C10 1.506(3) . ?
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 1.407(3) . ?
C13 C18 1.425(3) . ?
C14 C15 1.403(3) . ?
C14 C21 1.509(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.402(3) . ?
C16 C17 1.400(3) . ?
C16 C20 1.493(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 C19 1.503(3) . ?
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 1.330(4) . ?
C24 H24 0.9500 . ?
C34 C35 1.415(3) . ?
C34 C39 1.414(3) . ?
C35 C36 1.405(3) . ?
C35 C42 1.503(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(3) . ?
C37 C38 1.398(3) . ?
C37 C41 1.495(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(4) . ?
C39 C40 1.510(3) . ?
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 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C30 C31 1.518(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C32 1.526(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 C33 1.523(4) . ?
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 . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C30A C29A 1.3900 . ?
C30A C31A 1.520(4) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C28A C32A 1.519(4) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A C33A 1.523(4) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
O1 C43 1.350(3) . ?
O1 B1 1.483(3) . ?
O2 C44 1.357(3) . ?
O2 B1 1.478(3) . ?
O3 C49 1.361(3) . ?
O3 B1 1.477(3) . ?
O4 C50 1.349(3) . ?
O4 B1 1.487(3) . ?
C43 C44 1.403(3) . ?
C43 C48 1.375(4) . ?
C44 C45 1.364(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(3) . ?
C49 C54 1.368(4) . ?
C50 C51 1.380(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.394(5) . ?
C54 H54 0.9500 . ?

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 Ni2 90.41(7) . . ?
C1 Ni1 C34 170.48(10) . . ?
C1 Ni1 C35 138.64(9) . . ?
C1 Ni1 C36 117.40(9) . . ?
C1 Ni1 C37 112.89(9) . . ?
C1 Ni1 C38 124.16(9) . . ?
C1 Ni1 C39 148.33(9) . . ?
C34 Ni1 Ni2 82.62(7) . . ?
C34 Ni1 C35 39.72(9) . . ?
C34 Ni1 C36 66.68(9) . . ?
C34 Ni1 C37 75.43(9) . . ?
C34 Ni1 C38 65.32(9) . . ?
C34 Ni1 C39 38.98(9) . . ?
C35 Ni1 Ni2 107.40(7) . . ?
C35 Ni1 C36 36.52(9) . . ?
C35 Ni1 C37 63.53(9) . . ?
C35 Ni1 C38 77.05(9) . . ?
C35 Ni1 C39 70.20(8) . . ?
C36 Ni1 Ni2 143.92(6) . . ?
C36 Ni1 C37 33.43(8) . . ?
C36 Ni1 C38 61.37(9) . . ?
C37 Ni1 Ni2 153.58(6) . . ?
C38 Ni1 Ni2 122.91(6) . . ?
C38 Ni1 C37 33.20(8) . . ?
C39 Ni1 Ni2 91.08(7) . . ?
C39 Ni1 C36 77.10(9) . . ?
C39 Ni1 C37 62.58(9) . . ?
C39 Ni1 C38 35.21(9) . . ?
C13 Ni2 Ni1 82.40(7) . . ?
C13 Ni2 C14 38.80(9) . . ?
C13 Ni2 C15 66.39(9) . . ?
C13 Ni2 C16 76.83(8) . . ?
C13 Ni2 C17 66.61(8) . . ?
C13 Ni2 C18 39.24(8) . . ?
C14 Ni2 Ni1 106.24(7) . . ?
C14 Ni2 C15 36.47(9) . . ?
C14 Ni2 C16 64.72(9) . . ?
C14 Ni2 C17 78.30(8) . . ?
C14 Ni2 C18 70.01(8) . . ?
C15 Ni2 Ni1 142.69(6) . . ?
C15 Ni2 C16 34.56(8) . . ?
C15 Ni2 C17 63.17(8) . . ?
C16 Ni2 Ni1 155.05(6) . . ?
C17 Ni2 Ni1 123.20(6) . . ?
C17 Ni2 C16 34.49(8) . . ?
C18 Ni2 Ni1 90.76(7) . . ?
C18 Ni2 C15 78.07(9) . . ?
C18 Ni2 C16 64.37(8) . . ?
C18 Ni2 C17 36.19(8) . . ?
C22 Ni2 Ni1 90.30(7) . . ?
C22 Ni2 C13 170.70(9) . . ?
C22 Ni2 C14 140.20(9) . . ?
C22 Ni2 C15 118.07(9) . . ?
C22 Ni2 C16 111.59(9) . . ?
C22 Ni2 C17 122.53(8) . . ?
C22 Ni2 C18 147.31(8) . . ?
C1 N1 C2 112.36(19) . . ?
C1 N1 C13 120.97(17) . . ?
C2 N1 C13 126.3(2) . . ?
C1 N2 C3 111.2(2) . . ?
C1 N2 C4 125.01(18) . . ?
C3 N2 C4 123.65(18) . . ?
C22 N3 C23 112.7(2) . . ?
C22 N3 C34 121.81(17) . . ?
C23 N3 C34 125.4(2) . . ?
C22 N4 C24 111.4(2) . . ?
C22 N4 C25 126.0(4) . . ?
C22 N4 C25A 130.8(8) . . ?
C24 N4 C25 122.6(4) . . ?
C24 N4 C25A 117.5(8) . . ?
N1 C1 Ni1 121.87(15) . . ?
N1 C1 N2 102.96(17) . . ?
N2 C1 Ni1 135.15(18) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.21(19) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N2 119.0(2) . . ?
C9 C4 N2 119.54(19) . . ?
C9 C4 C5 121.4(2) . . ?
C4 C5 C12 121.6(2) . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 C12 120.57(19) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(2) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C11 120.1(2) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C11 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 118.4(2) . . ?
C4 C9 C10 120.9(2) . . ?
C8 C9 C10 120.6(2) . . ?
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 . . ?
N1 C13 Ni2 121.21(15) . . ?
C14 C13 Ni2 74.29(12) . . ?
C14 C13 N1 118.16(19) . . ?
C14 C13 C18 122.6(2) . . ?
C18 C13 Ni2 74.27(11) . . ?
C18 C13 N1 119.2(2) . . ?
C13 C14 Ni2 66.91(12) . . ?
C13 C14 C21 121.7(2) . . ?
C15 C14 Ni2 77.19(13) . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 C21 121.0(2) . . ?
C21 C14 Ni2 127.72(17) . . ?
Ni2 C15 H15 130.5 . . ?
C14 C15 Ni2 66.34(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 Ni2 76.84(14) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 Ni2 68.60(14) . . ?
C15 C16 C20 120.6(2) . . ?
C17 C16 Ni2 68.76(13) . . ?
C17 C16 C15 118.8(2) . . ?
C17 C16 C20 120.6(2) . . ?
C20 C16 Ni2 136.73(16) . . ?
Ni2 C17 H17 130.3 . . ?
C16 C17 Ni2 76.75(13) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 Ni2 66.57(11) . . ?
C18 C17 C16 122.0(2) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 Ni2 66.48(11) . . ?
C13 C18 C19 121.8(2) . . ?
C17 C18 Ni2 77.24(12) . . ?
C17 C18 C13 117.2(2) . . ?
C17 C18 C19 121.0(2) . . ?
C19 C18 Ni2 128.43(16) . . ?
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 Ni2 120.84(16) . . ?
N3 C22 N4 102.65(17) . . ?
N4 C22 Ni2 136.44(18) . . ?
N3 C23 H23 126.9 . . ?
C24 C23 N3 106.2(2) . . ?
C24 C23 H23 126.9 . . ?
N4 C24 H24 126.5 . . ?
C23 C24 N4 107.0(2) . . ?
C23 C24 H24 126.5 . . ?
N3 C34 Ni1 121.59(15) . . ?
C35 C34 Ni1 73.87(12) . . ?
C35 C34 N3 118.4(2) . . ?
C39 C34 Ni1 76.47(12) . . ?
C39 C34 N3 119.1(2) . . ?
C39 C34 C35 122.5(2) . . ?
C34 C35 Ni1 66.42(11) . . ?
C34 C35 C42 121.5(2) . . ?
C36 C35 Ni1 79.20(13) . . ?
C36 C35 C34 116.8(2) . . ?
C36 C35 C42 121.5(2) . . ?
C42 C35 Ni1 127.23(17) . . ?
Ni1 C36 H36 128.8 . . ?
C35 C36 Ni1 64.28(12) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 Ni1 80.26(14) . . ?
C37 C36 C35 122.4(2) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 Ni1 66.31(14) . . ?
C36 C37 C38 118.3(2) . . ?
C36 C37 C41 120.9(2) . . ?
C38 C37 Ni1 68.77(15) . . ?
C38 C37 C41 120.8(2) . . ?
C41 C37 Ni1 139.38(17) . . ?
Ni1 C38 H38 131.2 . . ?
C37 C38 Ni1 78.03(15) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 Ni1 64.79(13) . . ?
C39 C38 C37 122.5(2) . . ?
C39 C38 H38 118.8 . . ?
C34 C39 Ni1 64.55(12) . . ?
C34 C39 C40 121.3(2) . . ?
C38 C39 Ni1 79.99(14) . . ?
C38 C39 C34 117.3(2) . . ?
C38 C39 C40 121.3(2) . . ?
C40 C39 Ni1 128.26(19) . . ?
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 . . ?
C30 C25 N4 117.7(5) . . ?
C30 C25 C26 120.0 . . ?
C26 C25 N4 120.9(5) . . ?
C25 C30 C31 120.9(5) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 119.0(5) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C32 120.6(4) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 119.1(4) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 C33 122.6(4) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C33 117.4(5) . . ?
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 . . ?
C30A C25A N4 122.1(9) . . ?
C30A C25A C26A 120.0 . . ?
C26A C25A N4 117.9(9) . . ?
C25A C30A C31A 119.4(11) . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A C31A 120.5(11) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A C32A 116.5(8) . . ?
C27A C28A C32A 122.9(9) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A C33A 117.2(9) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A C33A 122.8(9) . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C28A C32A H32D 109.5 . . ?
C28A C32A H32E 109.5 . . ?
C28A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C26A C33A H33D 109.5 . . ?
C26A C33A H33E 109.5 . . ?
C26A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C43 O1 B1 106.93(19) . . ?
C44 O2 B1 107.49(18) . . ?
C49 O3 B1 107.2(2) . . ?
C50 O4 B1 107.52(19) . . ?
O1 C43 C44 110.9(2) . . ?
O1 C43 C48 128.7(2) . . ?
C48 C43 C44 120.4(3) . . ?
O2 C44 C43 109.7(2) . . ?
O2 C44 C45 128.4(2) . . ?
C45 C44 C43 121.9(2) . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.5(3) . . ?
C46 C45 H45 121.2 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 120.9(3) . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 118.2(3) . . ?
C43 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
O3 C49 C50 110.5(2) . . ?
O3 C49 C54 128.4(2) . . ?
C54 C49 C50 121.1(3) . . ?
O4 C50 C49 110.4(2) . . ?
O4 C50 C51 129.0(3) . . ?
C51 C50 C49 120.6(3) . . ?
C50 C51 H51 120.8 . . ?
C50 C51 C52 118.3(3) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 117.9(3) . . ?
C49 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
O1 B1 O4 112.9(2) . . ?
O2 B1 O1 104.6(2) . . ?
O2 B1 O4 110.8(2) . . ?
O3 B1 O1 111.3(2) . . ?
O3 B1 O2 113.1(2) . . ?
O3 B1 O4 104.4(2) . . ?

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 C34 C35 C36 63.26(18) . . . . ?
Ni1 C34 C35 C42 -120.4(2) . . . . ?
Ni1 C34 C39 C38 -62.5(2) . . . . ?
Ni1 C34 C39 C40 120.9(2) . . . . ?
Ni1 C35 C36 C37 58.1(2) . . . . ?
Ni1 C36 C37 C38 46.7(2) . . . . ?
Ni1 C36 C37 C41 -134.7(2) . . . . ?
Ni1 C37 C38 C39 49.4(2) . . . . ?
Ni1 C38 C39 C34 54.40(18) . . . . ?
Ni1 C38 C39 C40 -128.9(2) . . . . ?
Ni2 Ni1 C1 N1 15.54(17) . . . . ?
Ni2 Ni1 C1 N2 -166.4(2) . . . . ?
Ni2 C13 C14 C15 60.62(18) . . . . ?
Ni2 C13 C14 C21 -121.2(2) . . . . ?
Ni2 C13 C18 C17 -60.32(17) . . . . ?
Ni2 C13 C18 C19 121.85(19) . . . . ?
Ni2 C14 C15 C16 55.4(2) . . . . ?
Ni2 C15 C16 C17 48.73(19) . . . . ?
Ni2 C15 C16 C20 -132.6(2) . . . . ?
Ni2 C16 C17 C18 51.01(18) . . . . ?
Ni2 C17 C18 C13 54.77(16) . . . . ?
Ni2 C17 C18 C19 -127.4(2) . . . . ?
N1 C2 C3 N2 0.3(3) . . . . ?
N1 C13 C14 Ni2 117.39(18) . . . . ?
N1 C13 C14 C15 178.01(19) . . . . ?
N1 C13 C14 C21 -3.8(3) . . . . ?
N1 C13 C18 Ni2 -117.35(19) . . . . ?
N1 C13 C18 C17 -177.67(18) . . . . ?
N1 C13 C18 C19 4.5(3) . . . . ?
N2 C4 C5 C6 -179.39(18) . . . . ?
N2 C4 C5 C12 2.6(3) . . . . ?
N2 C4 C9 C8 179.39(19) . . . . ?
N2 C4 C9 C10 -1.2(3) . . . . ?
N3 C23 C24 N4 -0.3(3) . . . . ?
N3 C34 C35 Ni1 117.62(19) . . . . ?
N3 C34 C35 C36 -179.12(19) . . . . ?
N3 C34 C35 C42 -2.8(3) . . . . ?
N3 C34 C39 Ni1 -118.86(19) . . . . ?
N3 C34 C39 C38 178.7(2) . . . . ?
N3 C34 C39 C40 2.0(3) . . . . ?
N4 C25 C30 C29 -166.3(7) . . . . ?
N4 C25 C30 C31 10.5(9) . . . . ?
N4 C25 C26 C27 165.8(7) . . . . ?
N4 C25 C26 C33 -11.6(7) . . . . ?
N4 C25A C30A C29A 178.6(15) . . . . ?
N4 C25A C30A C31A 2.1(18) . . . . ?
N4 C25A C26A C27A -178.6(14) . . . . ?
N4 C25A C26A C33A 4.3(14) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C1 N1 C13 Ni2 -8.2(3) . . . . ?
C1 N1 C13 C14 -96.2(2) . . . . ?
C1 N1 C13 C18 80.4(3) . . . . ?
C1 N2 C3 C2 -0.5(3) . . . . ?
C1 N2 C4 C5 69.0(3) . . . . ?
C1 N2 C4 C9 -112.9(2) . . . . ?
C2 N1 C1 Ni1 178.22(16) . . . . ?
C2 N1 C1 N2 -0.4(2) . . . . ?
C2 N1 C13 Ni2 163.88(18) . . . . ?
C2 N1 C13 C14 75.9(3) . . . . ?
C2 N1 C13 C18 -107.5(3) . . . . ?
C3 N2 C1 Ni1 -177.77(18) . . . . ?
C3 N2 C1 N1 0.6(2) . . . . ?
C3 N2 C4 C5 -106.0(2) . . . . ?
C3 N2 C4 C9 72.1(3) . . . . ?
C4 N2 C1 Ni1 6.7(3) . . . . ?
C4 N2 C1 N1 -174.97(19) . . . . ?
C4 N2 C3 C2 175.1(2) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C4 C9 C8 -2.6(3) . . . . ?
C5 C4 C9 C10 176.8(2) . . . . ?
C5 C6 C7 C8 -1.7(3) . . . . ?
C5 C6 C7 C11 179.2(2) . . . . ?
C6 C7 C8 C9 1.7(3) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 C10 -179.0(2) . . . . ?
C9 C4 C5 C6 2.5(3) . . . . ?
C9 C4 C5 C12 -175.49(19) . . . . ?
C11 C7 C8 C9 -179.2(2) . . . . ?
C12 C5 C6 C7 177.69(19) . . . . ?
C13 N1 C1 Ni1 -8.7(3) . . . . ?
C13 N1 C1 N2 172.72(19) . . . . ?
C13 N1 C2 C3 -172.6(2) . . . . ?
C13 C14 C15 Ni2 -55.29(17) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C13 C18 Ni2 59.10(18) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C14 C13 C18 C19 -179.0(2) . . . . ?
C14 C15 C16 Ni2 -50.8(2) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C14 C15 C16 C20 176.6(2) . . . . ?
C15 C16 C17 Ni2 -48.66(19) . . . . ?
C15 C16 C17 C18 2.3(3) . . . . ?
C16 C17 C18 Ni2 -55.5(2) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C16 C17 C18 C19 177.1(2) . . . . ?
C18 C13 C14 Ni2 -59.09(18) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C18 C13 C14 C21 179.7(2) . . . . ?
C20 C16 C17 Ni2 132.7(2) . . . . ?
C20 C16 C17 C18 -176.3(2) . . . . ?
C21 C14 C15 Ni2 126.5(2) . . . . ?
C21 C14 C15 C16 -178.0(2) . . . . ?
C22 N3 C23 C24 0.3(3) . . . . ?
C22 N3 C34 Ni1 -11.1(3) . . . . ?
C22 N3 C34 C35 -98.9(2) . . . . ?
C22 N3 C34 C39 80.5(3) . . . . ?
C22 N4 C24 C23 0.3(3) . . . . ?
C22 N4 C25 C30 -111.1(5) . . . . ?
C22 N4 C25 C26 82.8(5) . . . . ?
C22 N4 C25A C30A -108.6(10) . . . . ?
C22 N4 C25A C26A 70.1(12) . . . . ?
C23 N3 C22 Ni2 177.41(16) . . . . ?
C23 N3 C22 N4 -0.1(2) . . . . ?
C23 N3 C34 Ni1 166.39(18) . . . . ?
C23 N3 C34 C35 78.6(3) . . . . ?
C23 N3 C34 C39 -102.0(3) . . . . ?
C24 N4 C22 Ni2 -177.01(18) . . . . ?
C24 N4 C22 N3 -0.1(2) . . . . ?
C24 N4 C25 C30 68.5(6) . . . . ?
C24 N4 C25 C26 -97.6(5) . . . . ?
C24 N4 C25A C30A 78.1(12) . . . . ?
C24 N4 C25A C26A -103.3(9) . . . . ?
C34 N3 C22 Ni2 -4.8(3) . . . . ?
C34 N3 C22 N4 177.64(19) . . . . ?
C34 N3 C23 C24 -177.4(2) . . . . ?
C34 C35 C36 Ni1 -56.43(16) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C35 Ni1 C1 N1 132.98(17) . . . . ?
C35 Ni1 C1 N2 -48.9(3) . . . . ?
C35 C34 C39 Ni1 60.53(19) . . . . ?
C35 C34 C39 C38 -1.9(3) . . . . ?
C35 C34 C39 C40 -178.6(2) . . . . ?
C35 C36 C37 Ni1 -50.92(19) . . . . ?
C35 C36 C37 C38 -4.2(3) . . . . ?
C35 C36 C37 C41 174.4(2) . . . . ?
C36 Ni1 C1 N1 171.62(16) . . . . ?
C36 Ni1 C1 N2 -10.3(3) . . . . ?
C36 C37 C38 Ni1 -45.6(2) . . . . ?
C36 C37 C38 C39 3.7(4) . . . . ?
C37 Ni1 C1 N1 -151.66(17) . . . . ?
C37 Ni1 C1 N2 26.4(2) . . . . ?
C37 C38 C39 Ni1 -55.1(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C37 C38 C39 C40 175.9(2) . . . . ?
C38 Ni1 C1 N1 -115.87(18) . . . . ?
C38 Ni1 C1 N2 62.2(2) . . . . ?
C39 Ni1 C1 N1 -77.2(3) . . . . ?
C39 Ni1 C1 N2 100.9(3) . . . . ?
C39 C34 C35 Ni1 -61.78(19) . . . . ?
C39 C34 C35 C36 1.5(3) . . . . ?
C39 C34 C35 C42 177.8(2) . . . . ?
C41 C37 C38 Ni1 135.8(2) . . . . ?
C41 C37 C38 C39 -174.9(2) . . . . ?
C42 C35 C36 Ni1 127.3(2) . . . . ?
C42 C35 C36 C37 -174.6(2) . . . . ?
C25 N4 C22 Ni2 2.6(5) . . . . ?
C25 N4 C22 N3 179.5(4) . . . . ?
C25 N4 C24 C23 -179.4(4) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C26 C33 -177.4(8) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C30 C29 C28 C32 174.6(5) . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C33 177.5(8) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 176.8(8) . . . . ?
C31 C30 C29 C28 -176.9(8) . . . . ?
C32 C28 C27 C26 -174.7(5) . . . . ?
C25A N4 C22 Ni2 9.3(9) . . . . ?
C25A N4 C22 N3 -173.8(9) . . . . ?
C25A N4 C24 C23 174.9(7) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C30A C25A C26A C33A -177.1(15) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C30A C29A C28A C32A 171.7(10) . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C28A C27A C26A C33A 176.9(16) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
C26A C25A C30A C31A -176.5(17) . . . . ?
C31A C30A C29A C28A 176.5(17) . . . . ?
C32A C28A C27A C26A -171.1(11) . . . . ?
O1 C43 C44 O2 -0.2(3) . . . . ?
O1 C43 C44 C45 177.9(2) . . . . ?
O1 C43 C48 C47 -178.2(2) . . . . ?
O2 C44 C45 C46 178.8(2) . . . . ?
O3 C49 C50 O4 0.6(3) . . . . ?
O3 C49 C50 C51 179.7(2) . . . . ?
O3 C49 C54 C53 -179.9(3) . . . . ?
O4 C50 C51 C52 179.3(3) . . . . ?
C43 O1 B1 O2 6.2(2) . . . . ?
C43 O1 B1 O3 128.7(2) . . . . ?
C43 O1 B1 O4 -114.3(2) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
C44 O2 B1 O1 -6.3(2) . . . . ?
C44 O2 B1 O3 -127.6(2) . . . . ?
C44 O2 B1 O4 115.5(2) . . . . ?
C44 C43 C48 C47 1.3(4) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C46 C47 C48 C43 -0.5(4) . . . . ?
C48 C43 C44 O2 -179.8(2) . . . . ?
C48 C43 C44 C45 -1.7(4) . . . . ?
C49 O3 B1 O1 123.1(2) . . . . ?
C49 O3 B1 O2 -119.5(2) . . . . ?
C49 O3 B1 O4 1.1(2) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 O4 B1 O1 -121.8(2) . . . . ?
C50 O4 B1 O2 121.3(2) . . . . ?
C50 O4 B1 O3 -0.7(2) . . . . ?
C50 C49 C54 C53 -0.1(4) . . . . ?
C50 C51 C52 C53 -0.3(5) . . . . ?
C51 C52 C53 C54 0.1(6) . . . . ?
C52 C53 C54 C49 0.1(5) . . . . ?
C54 C49 C50 O4 -179.2(2) . . . . ?
C54 C49 C50 C51 -0.1(4) . . . . ?
B1 O1 C43 C44 -4.0(3) . . . . ?
B1 O1 C43 C48 175.6(3) . . . . ?
B1 O2 C44 C43 4.2(2) . . . . ?
B1 O2 C44 C45 -173.7(2) . . . . ?
B1 O3 C49 C50 -1.0(3) . . . . ?
B1 O3 C49 C54 178.8(3) . . . . ?
B1 O4 C50 C49 0.1(3) . . . . ?
B1 O4 C50 C51 -178.9(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.000 0.500 110.9 13.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s23mkw46
_database_code_depnum_ccdc_archive 'CCDC 2304314'
loop_
_audit_author_name
_audit_author_address
'Anne-Frederique Pecharman'
;Department of Chemistry, University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-29 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H59 B N6 Ni'
_chemical_formula_sum            'C57 H69 B N6 Ni O'
_chemical_formula_weight         923.70
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4827(3)
_cell_length_b                   15.0976(4)
_cell_length_c                   15.7441(5)
_cell_angle_alpha                85.618(2)
_cell_angle_beta                 84.570(2)
_cell_angle_gamma                75.422(2)
_cell_volume                     2625.77(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12100
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0890
_cell_measurement_theta_min      4.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.316
_diffrn_reflns_theta_min         3.990
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8795
_reflns_number_total             10494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10494
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.048
_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)+(0.0575P)²+0.3325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          
;
The asymmetric unit contains one molecule of the complex, and a region 
of solvent. The hydrogen atoms attached to C43, in the former, were 
located and refined at a distance of 0.98 Å from the parent atom. 
Solvent content was seen to equate to one molecule of diethyl ether, 
disordered over a minimum of two sites. This was ultimately 
addressed using the solvent mask algorithm in Olex-2 and an 
allowance made for same in the formula as presented. The 
solvent disorder was not altogether surprising as it resides 
in channels, parallel to the a-axis, in the gross structure. 
;
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C43-H43A = C43-H43C = C43-H43B
 0.98 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C38(H38), C23(H23), C2(H2), C15(H15), C17(H17), C24(H24),
 C36(H36), C3(H3), C8(H8), C27(H27), C45(H45), C29(H29), C46(H46), C51(H51),
 C6(H6A), C47(H47), C53(H53), C52(H52)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C19(H19A,
 H19B,H19C), C41(H41A,H41B,H41C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31548(2) 0.43526(2) 0.75426(2) 0.02211(7) Uani 1 1 d . . . . .
N3 N 0.38447(10) 0.41073(8) 0.93188(7) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.20386(11) 0.43726(8) 0.59657(7) 0.0263(2) Uani 1 1 d . . . . .
N2 N 0.38671(11) 0.35521(9) 0.58560(8) 0.0280(2) Uani 1 1 d . . . . .
N4 N 0.26762(11) 0.54365(8) 0.90822(8) 0.0280(3) Uani 1 1 d . . . . .
N5 N 0.32259(11) 0.23482(9) 0.79658(8) 0.0286(3) Uani 1 1 d . . . . .
H5 H 0.397708 0.224918 0.774392 0.034 Uiso 1 1 calc R U . . .
N6 N 0.13321(12) 0.33560(10) 0.83667(9) 0.0337(3) Uani 1 1 d . . . . .
H6 H 0.086034 0.391094 0.841448 0.040 Uiso 1 1 calc R U . . .
C22 C 0.32150(12) 0.46384(9) 0.86788(9) 0.0230(3) Uani 1 1 d . . . . .
C13 C 0.08410(13) 0.47832(10) 0.63207(9) 0.0268(3) Uani 1 1 d . . . . .
C39 C 0.56502(12) 0.30320(10) 0.87244(9) 0.0259(3) Uani 1 1 d . . . . .
C34 C 0.45789(12) 0.31864(9) 0.92508(9) 0.0243(3) Uani 1 1 d . . . . .
C25 C 0.19439(13) 0.62804(10) 0.87298(9) 0.0295(3) Uani 1 1 d . . . . .
C18 C 0.04296(13) 0.57314(11) 0.63526(9) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.30205(12) 0.40385(9) 0.64365(9) 0.0237(3) Uani 1 1 d . . . . .
C14 C 0.00860(14) 0.41962(11) 0.65874(10) 0.0309(3) Uani 1 1 d . . . . .
C16 C -0.14972(14) 0.55224(12) 0.70114(10) 0.0337(3) Uani 1 1 d . . . . .
C50 C 0.08446(14) 0.26303(13) 0.86663(10) 0.0357(3) Uani 1 1 d . . . . .
C38 C 0.63387(13) 0.21322(11) 0.86698(10) 0.0320(3) Uani 1 1 d . . . . .
H38 H 0.705859 0.201354 0.830127 0.038 Uiso 1 1 calc R U . . .
C43 C 0.37722(14) 0.54597(10) 0.70537(10) 0.0305(3) Uani 1 1 d D . . . .
C4 C 0.49970(14) 0.29245(11) 0.60529(9) 0.0303(3) Uani 1 1 d . . . . .
C26 C 0.07178(14) 0.63636(11) 0.86626(10) 0.0314(3) Uani 1 1 d . . . . .
C44 C 0.28134(14) 0.15844(11) 0.82656(10) 0.0312(3) Uani 1 1 d . . . . .
C23 C 0.37038(13) 0.45580(11) 1.00686(9) 0.0303(3) Uani 1 1 d . . . . .
H23 H 0.405815 0.432355 1.058671 0.036 Uiso 1 1 calc R U . . .
C9 C 0.60463(14) 0.32325(11) 0.60490(10) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.22825(15) 0.41079(12) 0.51260(9) 0.0339(3) Uani 1 1 d . . . . .
H2 H 0.174287 0.426145 0.468576 0.041 Uiso 1 1 calc R U . . .
C15 C -0.10711(14) 0.45839(12) 0.69363(10) 0.0337(3) Uani 1 1 d . . . . .
H15 H -0.158684 0.419465 0.712957 0.040 Uiso 1 1 calc R U . . .
C17 C -0.07419(14) 0.60829(11) 0.67075(10) 0.0321(3) Uani 1 1 d . . . . .
H17 H -0.103217 0.672749 0.674234 0.038 Uiso 1 1 calc R U . . .
C35 C 0.42186(13) 0.24724(10) 0.97347(9) 0.0286(3) Uani 1 1 d . . . . .
C24 C 0.29723(14) 0.53878(11) 0.99232(10) 0.0345(3) Uani 1 1 d . . . . .
H24 H 0.270591 0.585483 1.031945 0.041 Uiso 1 1 calc R U . . .
C37 C 0.60075(15) 0.14020(11) 0.91366(11) 0.0359(3) Uani 1 1 d . . . . .
C10 C 0.60825(14) 0.42019(11) 0.57917(11) 0.0367(3) Uani 1 1 d . . . . .
H10A H 0.688209 0.428707 0.587338 0.055 Uiso 1 1 calc R U . . .
H10B H 0.546839 0.462061 0.614442 0.055 Uiso 1 1 calc R U . . .
H10C H 0.592063 0.433223 0.518885 0.055 Uiso 1 1 calc R U . . .
C49 C 0.15929(15) 0.17281(12) 0.86143(10) 0.0341(3) Uani 1 1 d . . . . .
C5 C 0.50219(16) 0.19916(11) 0.61797(11) 0.0376(3) Uani 1 1 d . . . . .
C36 C 0.49518(15) 0.15897(11) 0.96730(10) 0.0343(3) Uani 1 1 d . . . . .
H36 H 0.472458 0.110040 1.000731 0.041 Uiso 1 1 calc R U . . .
C40 C 0.60647(13) 0.37979(11) 0.82199(10) 0.0311(3) Uani 1 1 d . . . . .
H40A H 0.562781 0.396123 0.770251 0.047 Uiso 1 1 calc R U . . .
H40B H 0.693272 0.359900 0.805998 0.047 Uiso 1 1 calc R U . . .
H40C H 0.590381 0.433271 0.856829 0.047 Uiso 1 1 calc R U . . .
C30 C 0.24644(15) 0.70197(11) 0.85363(11) 0.0370(4) Uani 1 1 d . . . . .
C28 C 0.05170(17) 0.79520(11) 0.81466(12) 0.0415(4) Uani 1 1 d . . . . .
C3 C 0.34157(15) 0.35986(12) 0.50559(9) 0.0350(3) Uani 1 1 d . . . . .
H3 H 0.383580 0.332046 0.455704 0.042 Uiso 1 1 calc R U . . .
C8 C 0.71087(15) 0.25940(12) 0.62541(11) 0.0397(4) Uani 1 1 d . . . . .
H8 H 0.782624 0.279641 0.626451 0.048 Uiso 1 1 calc R U . . .
C27 C 0.00231(14) 0.72091(12) 0.83696(11) 0.0365(3) Uani 1 1 d . . . . .
H27 H -0.081391 0.727835 0.832116 0.044 Uiso 1 1 calc R U . . .
C45 C 0.35387(17) 0.07038(12) 0.82402(12) 0.0411(4) Uani 1 1 d . . . . .
H45 H 0.435696 0.060321 0.801774 0.049 Uiso 1 1 calc R U . . .
C42 C 0.30415(15) 0.26293(12) 1.02816(11) 0.0372(3) Uani 1 1 d . . . . .
H42A H 0.282205 0.204424 1.041218 0.056 Uiso 1 1 calc R U . . .
H42B H 0.240735 0.305319 0.997319 0.056 Uiso 1 1 calc R U . . .
H42C H 0.313005 0.289237 1.081485 0.056 Uiso 1 1 calc R U . . .
C20 C -0.27569(16) 0.59199(14) 0.74021(12) 0.0456(4) Uani 1 1 d . . . . .
H20A H -0.332466 0.562896 0.717339 0.068 Uiso 1 1 calc R U . . .
H20B H -0.298636 0.658151 0.726244 0.068 Uiso 1 1 calc R U . . .
H20C H -0.277694 0.580716 0.802401 0.068 Uiso 1 1 calc R U . . .
C29 C 0.17401(17) 0.78431(11) 0.82322(13) 0.0429(4) Uani 1 1 d . . . . .
H29 H 0.209000 0.834556 0.807851 0.052 Uiso 1 1 calc R U . . .
C21 C 0.04913(16) 0.31792(12) 0.64765(12) 0.0392(4) Uani 1 1 d . . . . .
H21A H 0.051383 0.306156 0.587082 0.059 Uiso 1 1 calc R U . . .
H21B H -0.007523 0.287276 0.680829 0.059 Uiso 1 1 calc R U . . .
H21C H 0.129895 0.294182 0.667822 0.059 Uiso 1 1 calc R U . . .
C48 C 0.11271(18) 0.09653(14) 0.89212(11) 0.0445(4) Uani 1 1 d . . . . .
C33 C 0.01284(16) 0.55936(13) 0.88994(13) 0.0466(4) Uani 1 1 d . . . . .
H33A H -0.066770 0.583141 0.919464 0.070 Uiso 1 1 calc R U . . .
H33B H 0.062980 0.513929 0.927773 0.070 Uiso 1 1 calc R U . . .
H33C H 0.003630 0.530495 0.838133 0.070 Uiso 1 1 calc R U . . .
C12 C 0.39425(18) 0.16296(13) 0.60569(12) 0.0462(4) Uani 1 1 d . . . . .
H12A H 0.386151 0.161207 0.544469 0.069 Uiso 1 1 calc R U . . .
H12B H 0.321261 0.203177 0.632089 0.069 Uiso 1 1 calc R U . . .
H12C H 0.405218 0.100976 0.632517 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3063(2) -0.00454(13) 0.85447(13) 0.0515(5) Uani 1 1 d . . . . .
H46 H 0.356775 -0.064887 0.852032 0.062 Uiso 1 1 calc R U . . .
C7 C 0.71477(18) 0.16808(13) 0.64417(12) 0.0473(4) Uani 1 1 d . . . . .
C51 C -0.03325(17) 0.27674(17) 0.90253(13) 0.0519(5) Uani 1 1 d . . . . .
H51 H -0.083248 0.337107 0.906487 0.062 Uiso 1 1 calc R U . . .
B1 B 0.25387(14) 0.32879(11) 0.79842(10) 0.0262(3) Uani 1 1 d . . . . .
C19 C 0.11873(16) 0.63769(12) 0.60039(13) 0.0430(4) Uani 1 1 d . . . . .
H19A H 0.129870 0.674423 0.646281 0.065 Uiso 1 1 calc R U . . .
H19B H 0.078081 0.678316 0.554843 0.065 Uiso 1 1 calc R U . . .
H19C H 0.197591 0.602374 0.577336 0.065 Uiso 1 1 calc R U . . .
C6 C 0.61030(19) 0.13870(12) 0.63882(12) 0.0469(4) Uani 1 1 d . . . . .
H6A H 0.612724 0.075524 0.649710 0.056 Uiso 1 1 calc R U . . .
C41 C 0.67532(19) 0.04323(12) 0.90476(14) 0.0507(5) Uani 1 1 d . . . . .
H41A H 0.677451 0.010005 0.960781 0.076 Uiso 1 1 calc R U . . .
H41B H 0.757671 0.044081 0.882439 0.076 Uiso 1 1 calc R U . . .
H41C H 0.639300 0.012581 0.865286 0.076 Uiso 1 1 calc R U . . .
C47 C 0.1894(2) 0.00769(14) 0.88742(13) 0.0533(5) Uani 1 1 d . . . . .
H47 H 0.159445 -0.044006 0.907310 0.064 Uiso 1 1 calc R U . . .
C53 C -0.0092(2) 0.11403(18) 0.92734(13) 0.0591(6) Uani 1 1 d . . . . .
H53 H -0.042680 0.064038 0.947177 0.071 Uiso 1 1 calc R U . . .
C31 C 0.37754(17) 0.69515(13) 0.86535(15) 0.0498(5) Uani 1 1 d . . . . .
H31A H 0.387627 0.698631 0.926029 0.075 Uiso 1 1 calc R U . . .
H31B H 0.402969 0.745762 0.832467 0.075 Uiso 1 1 calc R U . . .
H31C H 0.427060 0.636648 0.845170 0.075 Uiso 1 1 calc R U . . .
C52 C -0.0783(2) 0.2010(2) 0.93304(15) 0.0619(6) Uani 1 1 d . . . . .
H52 H -0.158713 0.210789 0.958173 0.074 Uiso 1 1 calc R U . . .
C32 C -0.0248(2) 0.88628(14) 0.78279(18) 0.0643(6) Uani 1 1 d . . . . .
H32A H -0.107670 0.881328 0.779403 0.096 Uiso 1 1 calc R U . . .
H32B H 0.008421 0.903230 0.725976 0.096 Uiso 1 1 calc R U . . .
H32C H -0.024684 0.933354 0.822312 0.096 Uiso 1 1 calc R U . . .
C11 C 0.8309(2) 0.10117(17) 0.66798(19) 0.0702(7) Uani 1 1 d . . . . .
H11A H 0.870799 0.129432 0.706967 0.105 Uiso 1 1 calc R U . . .
H11B H 0.884452 0.085259 0.616223 0.105 Uiso 1 1 calc R U . . .
H11C H 0.812546 0.045558 0.696131 0.105 Uiso 1 1 calc R U . . .
H43A H 0.4529(13) 0.5461(18) 0.7285(15) 0.067(7) Uiso 1 1 d D . . . .
H43B H 0.3163(15) 0.6007(10) 0.7221(14) 0.055(6) Uiso 1 1 d D . . . .
H43C H 0.389(2) 0.5571(16) 0.6438(4) 0.057(6) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C22 1.8835(13) . ?
Ni1 C1 1.8696(13) . ?
Ni1 C43 2.0459(16) . ?
Ni1 B1 1.9688(17) . ?
N3 C22 1.3797(17) . ?
N3 C34 1.4391(17) . ?
N3 C23 1.3834(18) . ?
N1 C13 1.4374(19) . ?
N1 C1 1.3748(18) . ?
N1 C2 1.3929(19) . ?
N2 C1 1.3764(18) . ?
N2 C4 1.4455(19) . ?
N2 C3 1.3973(19) . ?
N4 C22 1.3803(18) . ?
N4 C25 1.4418(18) . ?
N4 C24 1.3900(18) . ?
N5 H5 0.8800 . ?
N5 C44 1.3879(19) . ?
N5 B1 1.440(2) . ?
N6 H6 0.8800 . ?
N6 C50 1.384(2) . ?
N6 B1 1.440(2) . ?
C13 C18 1.393(2) . ?
C13 C14 1.405(2) . ?
C39 C34 1.395(2) . ?
C39 C38 1.394(2) . ?
C39 C40 1.503(2) . ?
C34 C35 1.397(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.395(2) . ?
C18 C17 1.395(2) . ?
C18 C19 1.504(2) . ?
C14 C15 1.389(2) . ?
C14 C21 1.507(2) . ?
C16 C15 1.388(2) . ?
C16 C17 1.388(2) . ?
C16 C20 1.511(2) . ?
C50 C49 1.420(3) . ?
C50 C51 1.386(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.391(2) . ?
C43 H43A 0.973(5) . ?
C43 H43B 0.974(5) . ?
C43 H43C 0.974(5) . ?
C4 C9 1.396(2) . ?
C4 C5 1.401(2) . ?
C26 C27 1.395(2) . ?
C26 C33 1.494(3) . ?
C44 C49 1.426(2) . ?
C44 C45 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.338(2) . ?
C9 C10 1.498(2) . ?
C9 C8 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.334(2) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C35 C36 1.391(2) . ?
C35 C42 1.508(2) . ?
C24 H24 0.9500 . ?
C37 C36 1.390(2) . ?
C37 C41 1.508(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C49 C48 1.422(2) . ?
C5 C12 1.508(2) . ?
C5 C6 1.394(3) . ?
C36 H36 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C30 C29 1.389(2) . ?
C30 C31 1.511(2) . ?
C28 C27 1.388(3) . ?
C28 C29 1.391(3) . ?
C28 C32 1.511(2) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.378(3) . ?
C27 H27 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.409(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C29 H29 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C48 C47 1.410(3) . ?
C48 C53 1.423(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.366(3) . ?
C7 C6 1.391(3) . ?
C7 C11 1.516(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.405(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C47 H47 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.357(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C52 H52 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C22 Ni1 C43 92.72(6) . . ?
C22 Ni1 B1 88.69(6) . . ?
C1 Ni1 C22 176.67(6) . . ?
C1 Ni1 C43 90.17(6) . . ?
C1 Ni1 B1 88.41(6) . . ?
B1 Ni1 C43 178.43(6) . . ?
C22 N3 C34 125.96(11) . . ?
C22 N3 C23 112.45(12) . . ?
C23 N3 C34 121.59(11) . . ?
C1 N1 C13 124.59(12) . . ?
C1 N1 C2 111.59(12) . . ?
C2 N1 C13 122.73(12) . . ?
C1 N2 C4 125.91(12) . . ?
C1 N2 C3 111.46(12) . . ?
C3 N2 C4 121.66(13) . . ?
C22 N4 C25 128.62(12) . . ?
C22 N4 C24 111.97(12) . . ?
C24 N4 C25 119.30(12) . . ?
C44 N5 H5 117.0 . . ?
C44 N5 B1 126.05(13) . . ?
B1 N5 H5 117.0 . . ?
C50 N6 H6 117.0 . . ?
C50 N6 B1 126.09(14) . . ?
B1 N6 H6 117.0 . . ?
N3 C22 Ni1 128.67(10) . . ?
N3 C22 N4 101.85(11) . . ?
N4 C22 Ni1 129.46(10) . . ?
C18 C13 N1 120.88(13) . . ?
C18 C13 C14 121.59(14) . . ?
C14 C13 N1 117.43(14) . . ?
C34 C39 C40 122.13(13) . . ?
C38 C39 C34 117.88(13) . . ?
C38 C39 C40 119.99(13) . . ?
C39 C34 N3 119.26(13) . . ?
C39 C34 C35 121.64(13) . . ?
C35 C34 N3 119.08(13) . . ?
C26 C25 N4 119.53(14) . . ?
C30 C25 N4 118.51(13) . . ?
C30 C25 C26 121.72(14) . . ?
C13 C18 C17 117.82(14) . . ?
C13 C18 C19 122.51(14) . . ?
C17 C18 C19 119.65(15) . . ?
N1 C1 Ni1 125.62(10) . . ?
N1 C1 N2 102.87(11) . . ?
N2 C1 Ni1 130.94(10) . . ?
C13 C14 C21 121.64(15) . . ?
C15 C14 C13 117.99(15) . . ?
C15 C14 C21 120.34(14) . . ?
C15 C16 C20 120.64(15) . . ?
C17 C16 C15 118.22(15) . . ?
C17 C16 C20 121.14(16) . . ?
N6 C50 C49 118.20(14) . . ?
N6 C50 C51 121.75(18) . . ?
C51 C50 C49 120.04(17) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 C39 122.21(14) . . ?
C37 C38 H38 118.9 . . ?
Ni1 C43 H43A 111.0(15) . . ?
Ni1 C43 H43B 107.2(14) . . ?
Ni1 C43 H43C 120.3(14) . . ?
H43A C43 H43B 109(2) . . ?
H43A C43 H43C 106(2) . . ?
H43B C43 H43C 102.5(19) . . ?
C9 C4 N2 120.74(14) . . ?
C9 C4 C5 121.27(15) . . ?
C5 C4 N2 117.80(14) . . ?
C25 C26 C33 122.78(14) . . ?
C27 C26 C25 117.87(16) . . ?
C27 C26 C33 119.35(15) . . ?
N5 C44 C49 117.91(14) . . ?
C45 C44 N5 122.55(15) . . ?
C45 C44 C49 119.55(15) . . ?
N3 C23 H23 126.6 . . ?
C24 C23 N3 106.77(12) . . ?
C24 C23 H23 126.6 . . ?
C4 C9 C10 122.40(14) . . ?
C4 C9 C8 118.06(15) . . ?
C8 C9 C10 119.47(15) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.16(13) . . ?
C3 C2 H2 126.4 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.05(14) . . ?
C16 C15 H15 119.0 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.20(15) . . ?
C16 C17 H17 118.9 . . ?
C34 C35 C42 121.90(14) . . ?
C36 C35 C34 118.24(14) . . ?
C36 C35 C42 119.80(14) . . ?
N4 C24 H24 126.5 . . ?
C23 C24 N4 106.97(13) . . ?
C23 C24 H24 126.5 . . ?
C38 C37 C41 121.06(16) . . ?
C36 C37 C38 118.03(14) . . ?
C36 C37 C41 120.89(16) . . ?
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 . . ?
C50 C49 C44 120.27(14) . . ?
C50 C49 C48 119.84(16) . . ?
C48 C49 C44 119.88(17) . . ?
C4 C5 C12 122.00(16) . . ?
C6 C5 C4 117.95(17) . . ?
C6 C5 C12 119.99(16) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.96(14) . . ?
C37 C36 H36 119.0 . . ?
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 . . ?
C25 C30 C31 122.15(15) . . ?
C29 C30 C25 118.24(15) . . ?
C29 C30 C31 119.61(16) . . ?
C27 C28 C29 118.28(15) . . ?
C27 C28 C32 121.36(17) . . ?
C29 C28 C32 120.35(18) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.92(13) . . ?
C2 C3 H3 126.5 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.10(17) . . ?
C7 C8 H8 118.9 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.02(15) . . ?
C28 C27 H27 119.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 119.91(18) . . ?
C46 C45 H45 120.0 . . ?
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 . . ?
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 . . ?
C30 C29 C28 121.82(17) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
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 . . ?
C49 C48 C53 118.0(2) . . ?
C47 C48 C49 118.76(17) . . ?
C47 C48 C53 123.19(18) . . ?
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 . . ?
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 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.45(19) . . ?
C47 C46 H46 119.3 . . ?
C8 C7 C6 118.31(17) . . ?
C8 C7 C11 120.7(2) . . ?
C6 C7 C11 121.0(2) . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(2) . . ?
C52 C51 H51 120.2 . . ?
N5 B1 Ni1 124.78(11) . . ?
N6 B1 Ni1 123.77(12) . . ?
N6 B1 N5 111.45(13) . . ?
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 . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 C5 121.99(17) . . ?
C7 C6 H6A 119.0 . . ?
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 . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.44(16) . . ?
C46 C47 H47 119.8 . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 121.04(19) . . ?
C52 C53 H53 119.5 . . ?
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 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.32(19) . . ?
C53 C52 H52 119.3 . . ?
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 . . ?
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 . . ?

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
N3 C34 C35 C36 -178.77(12) . . . . ?
N3 C34 C35 C42 4.1(2) . . . . ?
N3 C23 C24 N4 -0.20(18) . . . . ?
N1 C13 C18 C17 -179.86(12) . . . . ?
N1 C13 C18 C19 1.5(2) . . . . ?
N1 C13 C14 C15 179.62(12) . . . . ?
N1 C13 C14 C21 -2.3(2) . . . . ?
N1 C2 C3 N2 -0.04(18) . . . . ?
N2 C4 C9 C10 -3.9(2) . . . . ?
N2 C4 C9 C8 179.30(14) . . . . ?
N2 C4 C5 C12 4.3(2) . . . . ?
N2 C4 C5 C6 -178.62(14) . . . . ?
N4 C25 C26 C27 176.00(13) . . . . ?
N4 C25 C26 C33 -3.3(2) . . . . ?
N4 C25 C30 C29 -177.22(15) . . . . ?
N4 C25 C30 C31 2.3(2) . . . . ?
N5 C44 C49 C50 -1.4(2) . . . . ?
N5 C44 C49 C48 179.36(14) . . . . ?
N5 C44 C45 C46 -179.20(16) . . . . ?
N6 C50 C49 C44 0.3(2) . . . . ?
N6 C50 C49 C48 179.54(14) . . . . ?
N6 C50 C51 C52 -179.20(18) . . . . ?
C22 N3 C34 C39 68.04(18) . . . . ?
C22 N3 C34 C35 -113.92(15) . . . . ?
C22 N3 C23 C24 0.35(18) . . . . ?
C22 N4 C25 C26 82.7(2) . . . . ?
C22 N4 C25 C30 -102.92(18) . . . . ?
C22 N4 C24 C23 -0.02(19) . . . . ?
C13 N1 C1 Ni1 -20.20(19) . . . . ?
C13 N1 C1 N2 167.64(13) . . . . ?
C13 N1 C2 C3 -168.09(14) . . . . ?
C13 C18 C17 C16 -1.0(2) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C39 C34 C35 C36 -0.8(2) . . . . ?
C39 C34 C35 C42 -177.88(13) . . . . ?
C39 C38 C37 C36 -0.1(2) . . . . ?
C39 C38 C37 C41 178.41(16) . . . . ?
C34 N3 C22 Ni1 -2.0(2) . . . . ?
C34 N3 C22 N4 179.69(12) . . . . ?
C34 N3 C23 C24 -179.68(13) . . . . ?
C34 C39 C38 C37 -1.8(2) . . . . ?
C34 C35 C36 C37 -1.2(2) . . . . ?
C25 N4 C22 Ni1 -1.9(2) . . . . ?
C25 N4 C22 N3 176.36(14) . . . . ?
C25 N4 C24 C23 -176.57(14) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C25 C30 C29 C28 2.2(3) . . . . ?
C18 C13 C14 C15 -3.9(2) . . . . ?
C18 C13 C14 C21 174.15(14) . . . . ?
C1 N1 C13 C18 96.01(17) . . . . ?
C1 N1 C13 C14 -87.48(16) . . . . ?
C1 N1 C2 C3 0.45(18) . . . . ?
C1 N2 C4 C9 -90.59(18) . . . . ?
C1 N2 C4 C5 94.37(18) . . . . ?
C1 N2 C3 C2 -0.38(18) . . . . ?
C14 C13 C18 C17 3.8(2) . . . . ?
C14 C13 C18 C19 -174.82(14) . . . . ?
C50 N6 B1 Ni1 178.21(12) . . . . ?
C50 N6 B1 N5 -1.6(2) . . . . ?
C50 C49 C48 C47 -179.05(16) . . . . ?
C50 C49 C48 C53 0.1(2) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
C38 C39 C34 N3 -179.77(12) . . . . ?
C38 C39 C34 C35 2.2(2) . . . . ?
C38 C37 C36 C35 1.6(2) . . . . ?
C43 Ni1 C22 N3 -122.04(13) . . . . ?
C43 Ni1 C22 N4 55.80(13) . . . . ?
C43 Ni1 C1 N1 -86.42(12) . . . . ?
C43 Ni1 C1 N2 83.45(14) . . . . ?
C4 N2 C1 Ni1 20.3(2) . . . . ?
C4 N2 C1 N1 -168.19(13) . . . . ?
C4 N2 C3 C2 168.98(14) . . . . ?
C4 C9 C8 C7 1.2(2) . . . . ?
C4 C5 C6 C7 -2.3(3) . . . . ?
C26 C25 C30 C29 -3.0(2) . . . . ?
C26 C25 C30 C31 176.53(16) . . . . ?
C44 N5 B1 Ni1 -179.45(11) . . . . ?
C44 N5 B1 N6 0.4(2) . . . . ?
C44 C49 C48 C47 0.2(2) . . . . ?
C44 C49 C48 C53 179.26(16) . . . . ?
C44 C45 C46 C47 -0.5(3) . . . . ?
C23 N3 C22 Ni1 177.95(11) . . . . ?
C23 N3 C22 N4 -0.34(16) . . . . ?
C23 N3 C34 C39 -111.92(16) . . . . ?
C23 N3 C34 C35 66.12(18) . . . . ?
C9 C4 C5 C12 -170.72(15) . . . . ?
C9 C4 C5 C6 6.4(2) . . . . ?
C9 C8 C7 C6 2.7(3) . . . . ?
C9 C8 C7 C11 -178.69(19) . . . . ?
C2 N1 C13 C18 -96.95(17) . . . . ?
C2 N1 C13 C14 79.56(18) . . . . ?
C2 N1 C1 Ni1 171.51(10) . . . . ?
C2 N1 C1 N2 -0.65(15) . . . . ?
C15 C16 C17 C18 -1.6(2) . . . . ?
C17 C16 C15 C14 1.5(2) . . . . ?
C24 N4 C22 Ni1 -178.05(11) . . . . ?
C24 N4 C22 N3 0.22(16) . . . . ?
C24 N4 C25 C26 -101.36(17) . . . . ?
C24 N4 C25 C30 73.0(2) . . . . ?
C10 C9 C8 C7 -175.74(16) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C49 C44 C45 C46 1.1(3) . . . . ?
C49 C48 C47 C46 0.4(3) . . . . ?
C49 C48 C53 C52 -1.3(3) . . . . ?
C5 C4 C9 C10 170.99(15) . . . . ?
C5 C4 C9 C8 -5.8(2) . . . . ?
C40 C39 C34 N3 -0.3(2) . . . . ?
C40 C39 C34 C35 -178.25(13) . . . . ?
C40 C39 C38 C37 178.67(14) . . . . ?
C30 C25 C26 C27 1.8(2) . . . . ?
C30 C25 C26 C33 -177.46(16) . . . . ?
C3 N2 C1 Ni1 -170.94(11) . . . . ?
C3 N2 C1 N1 0.62(15) . . . . ?
C3 N2 C4 C9 101.66(17) . . . . ?
C3 N2 C4 C5 -73.38(19) . . . . ?
C8 C7 C6 C5 -2.1(3) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C45 C44 C49 C50 178.31(15) . . . . ?
C45 C44 C49 C48 -0.9(2) . . . . ?
C45 C46 C47 C48 -0.3(3) . . . . ?
C42 C35 C36 C37 175.94(15) . . . . ?
C20 C16 C15 C14 -179.40(15) . . . . ?
C20 C16 C17 C18 179.28(15) . . . . ?
C29 C28 C27 C26 -0.9(3) . . . . ?
C21 C14 C15 C16 -176.88(14) . . . . ?
C48 C53 C52 C51 1.6(3) . . . . ?
C33 C26 C27 C28 179.47(16) . . . . ?
C12 C5 C6 C7 174.84(17) . . . . ?
C51 C50 C49 C44 -178.40(16) . . . . ?
C51 C50 C49 C48 0.8(2) . . . . ?
B1 Ni1 C22 N3 58.65(13) . . . . ?
B1 Ni1 C22 N4 -123.52(13) . . . . ?
B1 Ni1 C1 N1 92.94(12) . . . . ?
B1 Ni1 C1 N2 -97.20(14) . . . . ?
B1 N5 C44 C49 1.1(2) . . . . ?
B1 N5 C44 C45 -178.68(15) . . . . ?
B1 N6 C50 C49 1.3(2) . . . . ?
B1 N6 C50 C51 -179.97(16) . . . . ?
C19 C18 C17 C16 177.67(15) . . . . ?
C41 C37 C36 C35 -176.85(16) . . . . ?
C47 C48 C53 C52 177.8(2) . . . . ?
C53 C48 C47 C46 -178.64(19) . . . . ?
C31 C30 C29 C28 -177.30(18) . . . . ?
C32 C28 C27 C26 179.84(18) . . . . ?
C32 C28 C29 C30 178.94(19) . . . . ?
C11 C7 C6 C5 179.3(2) . . . . ?

_smtbx_masks_special_details     ?
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 -0.852 0.000 0.500 571.3 106.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ilb3953_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2304318'
loop_
_audit_author_name
_audit_author_address
'Thomas M. Roseveare'
;University of Sheffield
United Kingdom
;
_audit_update_record             
;
2023-12-04 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2022-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 B Cl N4 Ni O2, 1(C6 D6)'
_chemical_formula_sum            'C54 H52 B Cl D6 N4 Ni O2'
_chemical_formula_weight         906.05
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.482(4)
_cell_length_b                   13.929(5)
_cell_length_c                   33.577(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.737(7)
_cell_angle_gamma                90
_cell_volume                     4868(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9394
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.242
_cell_measurement_theta_min      2.344
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0777 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.8623.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            171407
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         1.221
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7534
_reflns_number_total             11177
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex III, Bruker'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.031
_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)+(0.0688P)²+10.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C49A, C50A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49B, C50B, C51B, C52B, C53B, C54B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B \\sim C54B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 C49B, C50B, C51B, C52B, C53B, C54B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C50A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C53B)=Sof(D53B)=Sof(C54B)=Sof(D54B)=Sof(C49B)=Sof(D49B)=Sof(C50B)=
 Sof(D50B)=Sof(C51B)=Sof(D51B)=Sof(C52B)=Sof(D52B)=1-FVAR(1)
 Sof(C51A)=Sof(D51A)=Sof(C52A)=Sof(D52A)=Sof(C53A)=Sof(D53A)=Sof(C54A)=
 Sof(D54A)=Sof(C49A)=Sof(D49A)=Sof(C50A)=Sof(D50A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C14(H14), C21(H21),
 C23(H23), C29(H29), C30(H30), C33(H33), C35(H35), C42(H42), C44(H44),
 C51A(D51A), C52A(D52A), C53A(D53A), C54A(D54A), C49A(D49A), C50A(D50A),
 C53B(D53B), C54B(D54B), C49B(D49B), C50B(D50B), C51B(D51B), C52B(D52B)
6.b Fitted hexagon refined as free rotating group:
 C51A(C52A,C53A,C54A,C49A,C50A), C53B(C54B,C49B,C50B,C51B,C52B)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.51465(4) 0.98945(3) 0.17573(2) 0.02123(12) Uani 1 1 d . . . . .
Cl1 Cl 0.54365(8) 0.86389(6) 0.21924(3) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.4664(2) 1.10242(17) 0.09974(7) 0.0290(6) Uani 1 1 d . . . . .
O2 O 0.4717(2) 1.19562(17) 0.15604(7) 0.0269(5) Uani 1 1 d . . . . .
N1 N 0.3409(3) 0.8438(2) 0.13388(9) 0.0236(6) Uani 1 1 d . . . . .
N2 N 0.2372(3) 0.9666(2) 0.15130(9) 0.0234(6) Uani 1 1 d . . . . .
N3 N 0.7715(3) 1.0727(2) 0.17616(9) 0.0267(7) Uani 1 1 d . . . . .
N4 N 0.7055(3) 1.0955(2) 0.23349(9) 0.0274(7) Uani 1 1 d . . . . .
C1 C 0.4498(3) 1.2535(3) 0.12280(11) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.4480(4) 1.1974(3) 0.08887(12) 0.0318(8) Uani 1 1 d . . . . .
C3 C 0.4334(5) 1.2366(3) 0.05104(13) 0.0497(12) Uani 1 1 d . . . . .
H3 H 0.433960 1.197936 0.027754 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4176(6) 1.3363(3) 0.04853(14) 0.0575(14) Uani 1 1 d . . . . .
H4 H 0.406547 1.366441 0.022972 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4178(5) 1.3917(3) 0.08287(14) 0.0469(11) Uani 1 1 d . . . . .
H5 H 0.406174 1.459166 0.080258 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4345(4) 1.3515(3) 0.12089(13) 0.0372(9) Uani 1 1 d . . . . .
H6 H 0.435284 1.389648 0.144380 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3605(3) 0.9327(2) 0.15111(10) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.2100(3) 0.8239(3) 0.12448(11) 0.0292(8) Uani 1 1 d . . . . .
H8 H 0.173455 0.766864 0.112492 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1459(3) 0.9010(3) 0.13568(12) 0.0304(8) Uani 1 1 d . . . . .
H9 H 0.055315 0.908830 0.133324 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4362(3) 0.7788(2) 0.12167(10) 0.0244(7) Uani 1 1 d . . . . .
C11 C 0.4580(3) 0.6913(3) 0.14186(11) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.5424(4) 0.6264(3) 0.12698(12) 0.0322(8) Uani 1 1 d . . . . .
H12 H 0.560246 0.567370 0.140662 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6011(4) 0.6455(3) 0.09279(12) 0.0331(9) Uani 1 1 d . . . . .
C14 C 0.5751(4) 0.7324(3) 0.07349(11) 0.0303(8) Uani 1 1 d . . . . .
H14 H 0.614918 0.746134 0.050139 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4930(3) 0.8002(3) 0.08696(11) 0.0268(8) Uani 1 1 d . . . . .
C16 C 0.3895(4) 0.6645(3) 0.17734(11) 0.0312(8) Uani 1 1 d . . . . .
H16A H 0.390129 0.719358 0.195642 0.047 Uiso 1 1 calc R U . . .
H16B H 0.433340 0.609988 0.191422 0.047 Uiso 1 1 calc R U . . .
H16C H 0.300543 0.646751 0.168009 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6878(4) 0.5726(3) 0.07642(14) 0.0464(11) Uani 1 1 d . . . . .
H17A H 0.777513 0.592746 0.082614 0.070 Uiso 1 1 calc R U . . .
H17B H 0.666417 0.567710 0.047281 0.070 Uiso 1 1 calc R U . . .
H17C H 0.675780 0.509929 0.088717 0.070 Uiso 1 1 calc R U . . .
C18 C 0.4619(4) 0.8915(3) 0.06367(11) 0.0331(9) Uani 1 1 d . . . . .
H18A H 0.369949 0.905309 0.062731 0.050 Uiso 1 1 calc R U . . .
H18B H 0.484254 0.883875 0.036310 0.050 Uiso 1 1 calc R U . . .
H18C H 0.511443 0.944754 0.076838 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2071(3) 1.0637(2) 0.16183(11) 0.0239(7) Uani 1 1 d . . . . .
C20 C 0.2205(3) 1.0917(3) 0.20187(11) 0.0258(7) Uani 1 1 d . . . . .
C21 C 0.2001(3) 1.1881(3) 0.21026(11) 0.0275(8) Uani 1 1 d . . . . .
H21 H 0.210534 1.209002 0.237378 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1648(3) 1.2548(3) 0.17996(12) 0.0304(8) Uani 1 1 d . . . . .
C23 C 0.1453(3) 1.2222(3) 0.14035(12) 0.0294(8) Uani 1 1 d . . . . .
H23 H 0.117324 1.266387 0.119614 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1657(3) 1.1269(3) 0.13037(11) 0.0260(7) Uani 1 1 d . . . . .
C25 C 0.2569(4) 1.0212(3) 0.23508(11) 0.0326(8) Uani 1 1 d . . . . .
H25A H 0.344862 0.998682 0.233711 0.049 Uiso 1 1 calc R U . . .
H25B H 0.197838 0.966419 0.232191 0.049 Uiso 1 1 calc R U . . .
H25C H 0.251772 1.052400 0.260997 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1501(4) 1.3588(3) 0.18999(14) 0.0428(10) Uani 1 1 d . . . . .
H26A H 0.099481 1.364653 0.212620 0.064 Uiso 1 1 calc R U . . .
H26B H 0.106178 1.392455 0.166666 0.064 Uiso 1 1 calc R U . . .
H26C H 0.235148 1.387370 0.197245 0.064 Uiso 1 1 calc R U . . .
C27 C 0.1474(4) 1.0949(3) 0.08702(11) 0.0327(8) Uani 1 1 d . . . . .
H27A H 0.065240 1.061082 0.081490 0.049 Uiso 1 1 calc R U . . .
H27B H 0.217591 1.051697 0.082008 0.049 Uiso 1 1 calc R U . . .
H27C H 0.147544 1.151110 0.069478 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6684(3) 1.0549(2) 0.19651(11) 0.0247(7) Uani 1 1 d . . . . .
C29 C 0.8255(3) 1.1382(3) 0.23494(13) 0.0346(9) Uani 1 1 d . . . . .
H29 H 0.869506 1.171703 0.257070 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8680(3) 1.1232(3) 0.19928(12) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.947973 1.143099 0.191387 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7797(3) 1.0476(3) 0.13481(11) 0.0271(8) Uani 1 1 d . . . . .
C32 C 0.7771(3) 1.1217(3) 0.10669(12) 0.0338(9) Uani 1 1 d . . . . .
C33 C 0.7828(4) 1.0965(3) 0.06658(12) 0.0399(10) Uani 1 1 d . . . . .
H33 H 0.777760 1.145591 0.046805 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7957(4) 1.0013(3) 0.05493(12) 0.0404(10) Uani 1 1 d . . . . .
C35 C 0.8025(4) 0.9307(3) 0.08410(12) 0.0367(9) Uani 1 1 d . . . . .
H35 H 0.813506 0.865862 0.076400 0.044 Uiso 1 1 calc R U . . .
C36 C 0.7939(3) 0.9510(3) 0.12445(11) 0.0295(8) Uani 1 1 d . . . . .
C37 C 0.7687(4) 1.2260(3) 0.11829(14) 0.0424(10) Uani 1 1 d . . . . .
H37A H 0.718116 1.231904 0.140920 0.064 Uiso 1 1 calc R U . . .
H37B H 0.727283 1.262688 0.095425 0.064 Uiso 1 1 calc R U . . .
H37C H 0.855380 1.251261 0.126041 0.064 Uiso 1 1 calc R U . . .
C38 C 0.8025(5) 0.9766(4) 0.01121(13) 0.0603(14) Uani 1 1 d . . . . .
H38A H 0.716331 0.960612 -0.001683 0.090 Uiso 1 1 calc R U . . .
H38B H 0.859627 0.921500 0.009469 0.090 Uiso 1 1 calc R U . . .
H38C H 0.835808 1.031863 -0.002407 0.090 Uiso 1 1 calc R U . . .
C39 C 0.8020(4) 0.8718(3) 0.15503(12) 0.0337(9) Uani 1 1 d . . . . .
H39A H 0.858447 0.891612 0.178964 0.051 Uiso 1 1 calc R U . . .
H39B H 0.836847 0.813877 0.143722 0.051 Uiso 1 1 calc R U . . .
H39C H 0.716039 0.858167 0.162348 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6407(3) 1.0881(3) 0.26924(10) 0.0255(7) Uani 1 1 d . . . . .
C41 C 0.5533(3) 1.1589(3) 0.27758(11) 0.0257(7) Uani 1 1 d . . . . .
C42 C 0.4967(3) 1.1503(3) 0.31291(11) 0.0286(8) Uani 1 1 d . . . . .
H42 H 0.435858 1.197001 0.318954 0.034 Uiso 1 1 calc R U . . .
C43 C 0.5271(3) 1.0746(3) 0.33974(11) 0.0301(8) Uani 1 1 d . . . . .
C44 C 0.6186(3) 1.0084(3) 0.33104(11) 0.0304(8) Uani 1 1 d . . . . .
H44 H 0.641532 0.957862 0.349474 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6779(3) 1.0138(3) 0.29601(11) 0.0283(8) Uani 1 1 d . . . . .
C46 C 0.5234(4) 1.2441(3) 0.25028(11) 0.0308(8) Uani 1 1 d . . . . .
H46A H 0.603606 1.276407 0.245812 0.046 Uiso 1 1 calc R U . . .
H46B H 0.468128 1.289062 0.262759 0.046 Uiso 1 1 calc R U . . .
H46C H 0.479210 1.222216 0.224553 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4637(4) 1.0672(3) 0.37796(12) 0.0393(10) Uani 1 1 d . . . . .
H47A H 0.485950 1.123735 0.394733 0.059 Uiso 1 1 calc R U . . .
H47B H 0.493978 1.009144 0.392629 0.059 Uiso 1 1 calc R U . . .
H47C H 0.370297 1.063954 0.371234 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7812(4) 0.9432(3) 0.28861(13) 0.0368(9) Uani 1 1 d . . . . .
H48A H 0.756352 0.909475 0.263287 0.055 Uiso 1 1 calc R U . . .
H48B H 0.792559 0.896695 0.310630 0.055 Uiso 1 1 calc R U . . .
H48C H 0.862113 0.977611 0.287102 0.055 Uiso 1 1 calc R U . . .
B1 B 0.4822(4) 1.0994(3) 0.14219(12) 0.0244(8) Uani 1 1 d . . . . .
C51A C -0.0674(12) 1.3182(13) -0.0157(4) 0.089(7) Uani 0.319(11) 1 d G U P A 1
D51A D -0.002442 1.294452 -0.030568 0.107 Uiso 0.319(11) 1 calc R U P A 1
C52A C -0.1862(14) 1.3448(14) -0.0354(4) 0.123(9) Uani 0.319(11) 1 d G U P A 1
D52A D -0.202429 1.339158 -0.063753 0.147 Uiso 0.319(11) 1 calc R U P A 1
C53A C -0.2813(10) 1.3796(13) -0.0137(6) 0.126(8) Uani 0.319(11) 1 d G U P A 1
D53A D -0.362475 1.397735 -0.027136 0.151 Uiso 0.319(11) 1 calc R U P A 1
C54A C -0.2576(14) 1.3878(17) 0.0278(6) 0.204(12) Uani 0.319(11) 1 d G U P A 1
D54A D -0.322533 1.411605 0.042667 0.245 Uiso 0.319(11) 1 calc R U P A 1
C49A C -0.1388(17) 1.3613(17) 0.0475(4) 0.168(11) Uani 0.319(11) 1 d G U P A 1
D49A D -0.122547 1.366899 0.075853 0.202 Uiso 0.319(11) 1 calc R U P A 1
C50A C -0.0437(11) 1.3265(12) 0.0258(4) 0.067(5) Uani 0.319(11) 1 d G U P A 1
D50A D 0.037500 1.308323 0.039236 0.080 Uiso 0.319(11) 1 calc R U P A 1
C53B C -0.1608(18) 1.2905(10) -0.0255(3) 0.251(10) Uani 0.681(11) 1 d G U P A 2
D53B D -0.224136 1.263088 -0.044700 0.302 Uiso 0.681(11) 1 calc R U P A 2
C54B C -0.1961(12) 1.3571(10) 0.0020(3) 0.260(9) Uani 0.681(11) 1 d G U P A 2
D54B D -0.283568 1.375214 0.001639 0.312 Uiso 0.681(11) 1 calc R U P A 2
C49B C -0.1033(13) 1.3972(6) 0.0301(2) 0.119(5) Uani 0.681(11) 1 d G U P A 2
D49B D -0.127440 1.442705 0.048951 0.142 Uiso 0.681(11) 1 calc R U P A 2
C50B C 0.0247(12) 1.3707(8) 0.0307(3) 0.200(8) Uani 0.681(11) 1 d G U P A 2
D50B D 0.088121 1.398068 0.049925 0.240 Uiso 0.681(11) 1 calc R U P A 2
C51B C 0.0600(15) 1.3041(10) 0.0032(4) 0.206(8) Uani 0.681(11) 1 d G U P A 2
D51B D 0.147555 1.285942 0.003586 0.247 Uiso 0.681(11) 1 calc R U P A 2
C52B C -0.033(2) 1.2640(8) -0.0249(3) 0.292(11) Uani 0.681(11) 1 d G U P A 2
D52B D -0.008572 1.218451 -0.043726 0.350 Uiso 0.681(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2763(11) . ?
Ni1 C7 1.899(3) . ?
Ni1 C28 1.911(4) . ?
Ni1 B1 1.908(4) . ?
O1 C2 1.379(4) . ?
O1 B1 1.416(5) . ?
O2 C1 1.374(4) . ?
O2 B1 1.427(5) . ?
N1 C7 1.373(4) . ?
N1 C8 1.399(4) . ?
N1 C10 1.442(4) . ?
N2 C7 1.376(4) . ?
N2 C9 1.381(4) . ?
N2 C19 1.443(4) . ?
N3 C28 1.368(4) . ?
N3 C30 1.391(5) . ?
N3 C31 1.444(5) . ?
N4 C28 1.378(4) . ?
N4 C29 1.387(4) . ?
N4 C40 1.450(4) . ?
C1 C2 1.380(5) . ?
C1 C6 1.376(5) . ?
C2 C3 1.375(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.343(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 C15 1.401(5) . ?
C11 C12 1.398(5) . ?
C11 C16 1.508(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C13 C14 1.384(5) . ?
C13 C17 1.509(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(5) . ?
C15 C18 1.509(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.391(5) . ?
C19 C24 1.404(5) . ?
C20 C21 1.393(5) . ?
C20 C25 1.502(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(5) . ?
C22 C23 1.397(5) . ?
C22 C26 1.500(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(5) . ?
C24 C27 1.513(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 . ?
C29 H29 0.9500 . ?
C29 C30 1.342(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C36 1.401(5) . ?
C32 C33 1.399(6) . ?
C32 C37 1.510(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(6) . ?
C34 C35 1.384(6) . ?
C34 C38 1.517(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(5) . ?
C36 C39 1.503(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.397(5) . ?
C40 C45 1.397(5) . ?
C41 C42 1.392(5) . ?
C41 C46 1.509(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(5) . ?
C43 C44 1.385(5) . ?
C43 C47 1.517(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(5) . ?
C45 C48 1.504(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51A D51A 0.9500 . ?
C51A C52A 1.3900 . ?
C51A C50A 1.3900 . ?
C52A D52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A D53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A D54A 0.9500 . ?
C54A C49A 1.3900 . ?
C49A D49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A D50A 0.9500 . ?
C53B D53B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B C52B 1.3900 . ?
C54B D54B 0.9500 . ?
C54B C49B 1.3900 . ?
C49B D49B 0.9500 . ?
C49B C50B 1.3900 . ?
C50B D50B 0.9500 . ?
C50B C51B 1.3900 . ?
C51B D51B 0.9500 . ?
C51B C52B 1.3900 . ?
C52B D52B 0.9500 . ?

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
C7 Ni1 Cl1 90.15(10) . . ?
C7 Ni1 C28 174.67(15) . . ?
C7 Ni1 B1 89.61(15) . . ?
C28 Ni1 Cl1 95.10(11) . . ?
B1 Ni1 Cl1 175.42(12) . . ?
B1 Ni1 C28 85.21(16) . . ?
C2 O1 B1 106.9(3) . . ?
C1 O2 B1 107.4(3) . . ?
C7 N1 C8 111.6(3) . . ?
C7 N1 C10 127.7(3) . . ?
C8 N1 C10 120.4(3) . . ?
C7 N2 C9 112.4(3) . . ?
C7 N2 C19 123.7(3) . . ?
C9 N2 C19 123.5(3) . . ?
C28 N3 C30 112.2(3) . . ?
C28 N3 C31 125.1(3) . . ?
C30 N3 C31 122.6(3) . . ?
C28 N4 C29 111.5(3) . . ?
C28 N4 C40 127.4(3) . . ?
C29 N4 C40 120.8(3) . . ?
O2 C1 C2 108.9(3) . . ?
O2 C1 C6 128.9(4) . . ?
C6 C1 C2 122.2(4) . . ?
O1 C2 C1 109.7(3) . . ?
C3 C2 O1 128.5(4) . . ?
C3 C2 C1 121.8(4) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 116.4(4) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
N1 C7 Ni1 129.5(2) . . ?
N1 C7 N2 102.5(3) . . ?
N2 C7 Ni1 127.4(2) . . ?
N1 C8 H8 126.6 . . ?
C9 C8 N1 106.7(3) . . ?
C9 C8 H8 126.6 . . ?
N2 C9 H9 126.6 . . ?
C8 C9 N2 106.8(3) . . ?
C8 C9 H9 126.6 . . ?
C11 C10 N1 119.2(3) . . ?
C11 C10 C15 121.8(3) . . ?
C15 C10 N1 118.6(3) . . ?
C10 C11 C16 122.2(3) . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 C16 120.1(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C17 121.0(4) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C17 120.8(4) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.5(4) . . ?
C15 C14 H14 118.7 . . ?
C10 C15 C18 121.5(3) . . ?
C14 C15 C10 117.8(3) . . ?
C14 C15 C18 120.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 120.0(3) . . ?
C20 C19 C24 122.5(3) . . ?
C24 C19 N2 117.5(3) . . ?
C19 C20 C21 117.7(3) . . ?
C19 C20 C25 121.4(3) . . ?
C21 C20 C25 120.8(3) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.3(3) . . ?
C21 C22 C26 120.3(4) . . ?
C23 C22 C26 121.3(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C27 122.1(3) . . ?
C23 C24 C19 117.4(3) . . ?
C23 C24 C27 120.5(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 Ni1 125.9(3) . . ?
N3 C28 N4 102.7(3) . . ?
N4 C28 Ni1 131.4(3) . . ?
N4 C29 H29 126.4 . . ?
C30 C29 N4 107.2(3) . . ?
C30 C29 H29 126.4 . . ?
N3 C30 H30 126.8 . . ?
C29 C30 N3 106.3(3) . . ?
C29 C30 H30 126.8 . . ?
C32 C31 N3 118.1(3) . . ?
C32 C31 C36 122.4(3) . . ?
C36 C31 N3 119.5(3) . . ?
C31 C32 C33 117.8(4) . . ?
C31 C32 C37 122.3(4) . . ?
C33 C32 C37 119.9(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C38 120.3(4) . . ?
C35 C34 C33 118.4(4) . . ?
C35 C34 C38 121.3(4) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(4) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C39 122.3(3) . . ?
C35 C36 C31 117.1(4) . . ?
C35 C36 C39 120.6(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 N4 119.8(3) . . ?
C45 C40 N4 117.6(3) . . ?
C45 C40 C41 122.3(3) . . ?
C40 C41 C46 121.8(3) . . ?
C42 C41 C40 117.7(3) . . ?
C42 C41 C46 120.5(3) . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C47 120.5(3) . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 C47 121.1(3) . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C40 C45 C48 122.0(3) . . ?
C44 C45 C40 117.6(3) . . ?
C44 C45 C48 120.3(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 B1 Ni1 127.6(3) . . ?
O1 B1 O2 107.2(3) . . ?
O2 B1 Ni1 125.2(3) . . ?
C52A C51A D51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C50A C51A D51A 120.0 . . ?
C51A C52A D52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A D52A 120.0 . . ?
C52A C53A D53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A D53A 120.0 . . ?
C53A C54A D54A 120.0 . . ?
C49A C54A C53A 120.0 . . ?
C49A C54A D54A 120.0 . . ?
C54A C49A D49A 120.0 . . ?
C54A C49A C50A 120.0 . . ?
C50A C49A D49A 120.0 . . ?
C51A C50A D50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A D50A 120.0 . . ?
C54B C53B D53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C52B C53B D53B 120.0 . . ?
C53B C54B D54B 120.0 . . ?
C53B C54B C49B 120.0 . . ?
C49B C54B D54B 120.0 . . ?
C54B C49B D49B 120.0 . . ?
C50B C49B C54B 120.0 . . ?
C50B C49B D49B 120.0 . . ?
C49B C50B D50B 120.0 . . ?
C51B C50B C49B 120.0 . . ?
C51B C50B D50B 120.0 . . ?
C50B C51B D51B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C52B C51B D51B 120.0 . . ?
C53B C52B D52B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B D52B 120.0 . . ?

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 C7 N1 -56.8(3) . . . . ?
Cl1 Ni1 C7 N2 113.2(3) . . . . ?
O1 C2 C3 C4 -179.2(4) . . . . ?
O2 C1 C2 O1 1.1(4) . . . . ?
O2 C1 C2 C3 -177.2(4) . . . . ?
O2 C1 C6 C5 177.8(4) . . . . ?
N1 C8 C9 N2 0.5(4) . . . . ?
N1 C10 C11 C12 174.3(3) . . . . ?
N1 C10 C11 C16 -3.0(5) . . . . ?
N1 C10 C15 C14 -173.9(3) . . . . ?
N1 C10 C15 C18 3.4(5) . . . . ?
N2 C19 C20 C21 175.0(3) . . . . ?
N2 C19 C20 C25 -4.4(5) . . . . ?
N2 C19 C24 C23 -175.6(3) . . . . ?
N2 C19 C24 C27 2.5(5) . . . . ?
N3 C31 C32 C33 -178.9(3) . . . . ?
N3 C31 C32 C37 1.2(5) . . . . ?
N3 C31 C36 C35 -179.4(3) . . . . ?
N3 C31 C36 C39 -0.4(5) . . . . ?
N4 C29 C30 N3 1.0(4) . . . . ?
N4 C40 C41 C42 -178.0(3) . . . . ?
N4 C40 C41 C46 0.0(5) . . . . ?
N4 C40 C45 C44 178.0(3) . . . . ?
N4 C40 C45 C48 0.0(5) . . . . ?
C1 O2 B1 Ni1 179.3(3) . . . . ?
C1 O2 B1 O1 0.2(4) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C2 O1 B1 Ni1 -178.6(3) . . . . ?
C2 O1 B1 O2 0.4(4) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C6 C1 C2 O1 179.6(3) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
C7 N1 C8 C9 0.2(4) . . . . ?
C7 N1 C10 C11 113.5(4) . . . . ?
C7 N1 C10 C15 -74.0(5) . . . . ?
C7 N2 C9 C8 -1.0(4) . . . . ?
C7 N2 C19 C20 -76.8(4) . . . . ?
C7 N2 C19 C24 102.7(4) . . . . ?
C8 N1 C7 Ni1 171.0(3) . . . . ?
C8 N1 C7 N2 -0.8(4) . . . . ?
C8 N1 C10 C11 -73.9(4) . . . . ?
C8 N1 C10 C15 98.6(4) . . . . ?
C9 N2 C7 Ni1 -171.0(3) . . . . ?
C9 N2 C7 N1 1.1(4) . . . . ?
C9 N2 C19 C20 111.4(4) . . . . ?
C9 N2 C19 C24 -69.1(4) . . . . ?
C10 N1 C7 Ni1 -15.8(5) . . . . ?
C10 N1 C7 N2 172.3(3) . . . . ?
C10 N1 C8 C9 -173.5(3) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C11 C10 C15 C14 -1.6(5) . . . . ?
C11 C10 C15 C18 175.6(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C11 C12 C13 C17 -177.6(4) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C10 0.6(5) . . . . ?
C13 C14 C15 C18 -176.7(4) . . . . ?
C15 C10 C11 C12 2.1(5) . . . . ?
C15 C10 C11 C16 -175.2(3) . . . . ?
C16 C11 C12 C13 175.7(3) . . . . ?
C17 C13 C14 C15 178.1(4) . . . . ?
C19 N2 C7 Ni1 16.4(5) . . . . ?
C19 N2 C7 N1 -171.5(3) . . . . ?
C19 N2 C9 C8 171.6(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C19 C24 C23 3.9(5) . . . . ?
C20 C19 C24 C27 -178.0(3) . . . . ?
C20 C21 C22 C23 2.3(5) . . . . ?
C20 C21 C22 C26 -177.0(3) . . . . ?
C21 C22 C23 C24 -3.0(5) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C22 C23 C24 C27 -178.2(3) . . . . ?
C24 C19 C20 C21 -4.5(5) . . . . ?
C24 C19 C20 C25 176.1(3) . . . . ?
C25 C20 C21 C22 -179.3(3) . . . . ?
C26 C22 C23 C24 176.3(4) . . . . ?
C28 N3 C30 C29 -0.2(4) . . . . ?
C28 N3 C31 C32 110.0(4) . . . . ?
C28 N3 C31 C36 -72.1(5) . . . . ?
C28 N4 C29 C30 -1.6(4) . . . . ?
C28 N4 C40 C41 -93.8(4) . . . . ?
C28 N4 C40 C45 91.9(4) . . . . ?
C29 N4 C28 Ni1 -178.4(3) . . . . ?
C29 N4 C28 N3 1.4(4) . . . . ?
C29 N4 C40 C41 93.8(4) . . . . ?
C29 N4 C40 C45 -80.5(4) . . . . ?
C30 N3 C28 Ni1 179.1(3) . . . . ?
C30 N3 C28 N4 -0.7(4) . . . . ?
C30 N3 C31 C32 -66.6(5) . . . . ?
C30 N3 C31 C36 111.4(4) . . . . ?
C31 N3 C28 Ni1 2.2(5) . . . . ?
C31 N3 C28 N4 -177.6(3) . . . . ?
C31 N3 C30 C29 176.8(3) . . . . ?
C31 C32 C33 C34 -2.5(6) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C32 C31 C36 C39 177.5(3) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C32 C33 C34 C38 -179.6(4) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
C34 C35 C36 C39 -180.0(3) . . . . ?
C36 C31 C32 C33 3.2(5) . . . . ?
C36 C31 C32 C37 -176.7(3) . . . . ?
C37 C32 C33 C34 177.5(4) . . . . ?
C38 C34 C35 C36 -178.7(4) . . . . ?
C40 N4 C28 Ni1 8.6(5) . . . . ?
C40 N4 C28 N3 -171.6(3) . . . . ?
C40 N4 C29 C30 171.9(3) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C41 C40 C45 C44 3.9(5) . . . . ?
C41 C40 C45 C48 -174.1(3) . . . . ?
C41 C42 C43 C44 1.7(5) . . . . ?
C41 C42 C43 C47 -180.0(3) . . . . ?
C42 C43 C44 C45 -1.8(6) . . . . ?
C43 C44 C45 C40 -0.9(5) . . . . ?
C43 C44 C45 C48 177.1(4) . . . . ?
C45 C40 C41 C42 -4.0(5) . . . . ?
C45 C40 C41 C46 174.0(3) . . . . ?
C46 C41 C42 C43 -176.9(3) . . . . ?
C47 C43 C44 C45 179.9(4) . . . . ?
B1 Ni1 C7 N1 127.8(3) . . . . ?
B1 Ni1 C7 N2 -62.2(3) . . . . ?
B1 O1 C2 C1 -0.9(4) . . . . ?
B1 O1 C2 C3 177.2(4) . . . . ?
B1 O2 C1 C2 -0.8(4) . . . . ?
B1 O2 C1 C6 -179.2(4) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C51A C50A C49A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C53A C54A C49A C50A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C53B C54B C49B C50B 0.0 . . . . ?
C54B C53B C52B C51B 0.0 . . . . ?
C54B C49B C50B C51B 0.0 . . . . ?
C49B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C52B C53B C54B C49B 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
