# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ys250120_auto
_database_code_depnum_ccdc_archive 'CCDC 2463125'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-06-10 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2025-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        Ni(SiMe2Ph)(Bpin)(iPrIM)2
_chemical_formula_moiety         'C32 H55 B N4 Ni O2 Si'
_chemical_formula_sum            'C32 H55 B N4 Ni O2 Si'
_chemical_formula_weight         625.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni Si C N H B O'
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'
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'
Si Si 0.0817 0.0704 '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                   10.7704(5)
_cell_length_b                   18.1839(7)
_cell_length_c                   18.7207(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.687(4)
_cell_angle_gamma                90
_cell_volume                     3654.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.2050
_cell_measurement_theta_min      2.9210
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       'Ni(iPrIM)2(cod)n + PhMe2Si-Bpin'
_exptl_crystal_recrystallization_method 'cooling saturated pentane solution'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.927
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      297
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  33.00   0.50   12.00    --    5.96 -90.00 130.00   52
  2  ω    -41.00   0.00   0.50   12.00    --    5.96 -90.00 130.00   82
  3  ω    -11.00  24.00   0.50   12.00    --    5.96 -99.00   0.00   70
  4  ω    -11.00  38.00   0.50   12.00    --    5.96 -99.00-150.00   98
  5  ω      7.00  37.00   0.50   12.00    --    5.96 -99.00  30.00   60
  6  ω     -8.00  38.00   0.50   12.00    --    5.96 -99.00  60.00   92
  7  ω      1.00  38.00   0.50   12.00    --    5.96 -99.00 -90.00   74
  8  ω    -18.00  35.00   0.50   12.00    --    5.96  90.00-114.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279295000
_diffrn_orient_matrix_UB_12      0.0353135000
_diffrn_orient_matrix_UB_13      -0.0003618000
_diffrn_orient_matrix_UB_21      -0.0244640000
_diffrn_orient_matrix_UB_22      0.0049736000
_diffrn_orient_matrix_UB_23      -0.0360165000
_diffrn_orient_matrix_UB_31      -0.0546313000
_diffrn_orient_matrix_UB_32      0.0158137000
_diffrn_orient_matrix_UB_33      0.0121895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5848
_reflns_number_total             9505
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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         0.391
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+1.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1156
_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 Ternary CH refined with riding coordinates:
 C25(H25), C16(H16), C28(H28), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C6(H6), C5(H5), C22(H22), C23(H23), C32(H32), C7(H7), C31(H31)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C1(H1a,H1b,H1c), C17(H17a,H17b,H17c), C27(H27a,H27b,H27c),
 C26(H26a,H26b,H26c), C18(H18a,H18b,H18c), C30(H30a,H30b,H30c), C14(H14a,H14b,
 H14c), C20(H20a,H20b,H20c), C29(H29a,H29b,H29c), C13(H13a,H13b,H13c), C21(H21a,
 H21b,H21c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_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 0.41818(3) 0.77507(2) 0.61761(2) 0.03686(9) Uani 1 1 d . . . . .
Si1 Si 0.43707(7) 0.78200(4) 0.49955(3) 0.04995(17) Uani 1 1 d . . . . .
O2 O 0.22397(16) 0.67181(9) 0.59156(10) 0.0596(5) Uani 1 1 d . . . . .
O1 O 0.40486(16) 0.61349(9) 0.57386(10) 0.0580(5) Uani 1 1 d . . . . .
N1 N 0.50229(19) 0.92437(11) 0.67283(11) 0.0535(5) Uani 1 1 d . . . . .
N3 N 0.5684(2) 0.69511(13) 0.73118(10) 0.0653(6) Uani 1 1 d . . . . .
C24 C 0.4600(2) 0.72994(12) 0.70880(11) 0.0473(5) Uani 1 1 d . . . . .
N4 N 0.3911(2) 0.72446(12) 0.76671(11) 0.0630(6) Uani 1 1 d . . . . .
N2 N 0.31229(19) 0.92313(11) 0.63051(12) 0.0573(5) Uani 1 1 d . . . . .
C15 C 0.4150(2) 0.87884(12) 0.63964(12) 0.0438(5) Uani 1 1 d . . . . .
C3 C 0.6135(2) 0.77675(14) 0.50326(11) 0.0496(6) Uani 1 1 d . . . . .
B1 B 0.3512(3) 0.68082(14) 0.58785(13) 0.0428(6) Uani 1 1 d . . . . .
C25 C 0.6726(3) 0.68371(17) 0.68680(14) 0.0671(8) Uani 1 1 d . . . . .
H25 H 0.653642 0.711127 0.642171 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6756(3) 0.70962(15) 0.50505(14) 0.0614(7) Uani 1 1 d . . . . .
H4 H 0.629011 0.666512 0.502033 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6889(3) 0.83906(16) 0.50726(14) 0.0658(7) Uani 1 1 d . . . . .
H8 H 0.651714 0.885257 0.505553 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8748(3) 0.7676(2) 0.51625(17) 0.0815(9) Uani 1 1 d . . . . .
H6 H 0.961270 0.764604 0.521393 0.098 Uiso 1 1 calc R U . . .
C16 C 0.6278(3) 0.90181(16) 0.69796(15) 0.0641(7) Uani 1 1 d . . . . .
H16 H 0.641705 0.852739 0.678510 0.077 Uiso 1 1 calc R U . . .
C5 C 0.8029(3) 0.70478(19) 0.51110(16) 0.0753(8) Uani 1 1 d . . . . .
H5 H 0.841041 0.658883 0.511730 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4536(3) 0.99344(15) 0.68385(19) 0.0775(9) Uani 1 1 d . . . . .
H22 H 0.495956 1.033222 0.705437 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3985(3) 0.87192(19) 0.45094(17) 0.0896(10) Uani 1 1 d . . . . .
H2A H 0.309960 0.875601 0.440357 0.134 Uiso 1 1 calc R U . . .
H2B H 0.438833 0.873189 0.407091 0.134 Uiso 1 1 calc R U . . .
H2C H 0.427121 0.912403 0.480814 0.134 Uiso 1 1 calc R U . . .
C1 C 0.3844(3) 0.71439(19) 0.42581(14) 0.0822(10) Uani 1 1 d . . . . .
H1A H 0.409082 0.665553 0.440347 0.123 Uiso 1 1 calc R U . . .
H1B H 0.422164 0.727041 0.382746 0.123 Uiso 1 1 calc R U . . .
H1C H 0.295403 0.716431 0.417077 0.123 Uiso 1 1 calc R U . . .
C28 C 0.2684(3) 0.75751(16) 0.76897(15) 0.0673(8) Uani 1 1 d . . . . .
H28 H 0.238099 0.770276 0.719741 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3360(3) 0.99243(15) 0.65810(19) 0.0802(9) Uani 1 1 d . . . . .
H23 H 0.279725 1.031177 0.658472 0.096 Uiso 1 1 calc R U . . .
C10 C 0.1899(3) 0.59648(15) 0.57316(17) 0.0691(8) Uani 1 1 d . . . . .
C32 C 0.4561(4) 0.6884(2) 0.82272(15) 0.0967(12) Uani 1 1 d . . . . .
H32 H 0.428339 0.679069 0.867596 0.116 Uiso 1 1 calc R U . . .
C7 C 0.8162(3) 0.8342(2) 0.51364(18) 0.0832(10) Uani 1 1 d . . . . .
H7 H 0.863496 0.877057 0.516237 0.100 Uiso 1 1 calc R U . . .
C17 C 0.7237(3) 0.9532(2) 0.67002(19) 0.0908(11) Uani 1 1 d . . . . .
H17A H 0.709997 0.956823 0.618822 0.136 Uiso 1 1 calc R U . . .
H17B H 0.805723 0.934274 0.682651 0.136 Uiso 1 1 calc R U . . .
H17C H 0.715912 1.001031 0.690913 0.136 Uiso 1 1 calc R U . . .
C31 C 0.5652(4) 0.6695(2) 0.80079(15) 0.0976(12) Uani 1 1 d . . . . .
H31 H 0.628047 0.643836 0.827118 0.117 Uiso 1 1 calc R U . . .
C19 C 0.1912(3) 0.89995(16) 0.59655(17) 0.0701(8) Uani 1 1 d . . . . .
H19 H 0.200982 0.851179 0.575469 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6855(3) 0.60346(18) 0.66675(18) 0.0877(10) Uani 1 1 d . . . . .
H27A H 0.698981 0.574440 0.709518 0.132 Uiso 1 1 calc R U . . .
H27B H 0.754924 0.597739 0.638180 0.132 Uiso 1 1 calc R U . . .
H27C H 0.610693 0.587381 0.639858 0.132 Uiso 1 1 calc R U . . .
C26 C 0.7934(3) 0.7146(2) 0.7222(2) 0.1055(13) Uani 1 1 d . . . . .
H26A H 0.781289 0.765040 0.734952 0.158 Uiso 1 1 calc R U . . .
H26B H 0.857262 0.711529 0.689400 0.158 Uiso 1 1 calc R U . . .
H26C H 0.817960 0.686661 0.764501 0.158 Uiso 1 1 calc R U . . .
C18 C 0.6399(4) 0.8958(2) 0.77929(17) 0.0969(11) Uani 1 1 d . . . . .
H18A H 0.622594 0.942746 0.799804 0.145 Uiso 1 1 calc R U . . .
H18B H 0.723147 0.880961 0.795229 0.145 Uiso 1 1 calc R U . . .
H18C H 0.581796 0.860056 0.794143 0.145 Uiso 1 1 calc R U . . .
C30 C 0.2773(4) 0.82815(18) 0.81229(19) 0.0973(11) Uani 1 1 d . . . . .
H30A H 0.314529 0.817976 0.859607 0.146 Uiso 1 1 calc R U . . .
H30B H 0.195414 0.848096 0.815388 0.146 Uiso 1 1 calc R U . . .
H30C H 0.327708 0.863067 0.789254 0.146 Uiso 1 1 calc R U . . .
C9 C 0.3154(3) 0.55643(15) 0.5873(2) 0.0782(9) Uani 1 1 d . . . . .
C14 C 0.1369(3) 0.5965(2) 0.4953(2) 0.1027(12) Uani 1 1 d . . . . .
H14A H 0.071918 0.632617 0.488810 0.154 Uiso 1 1 calc R U . . .
H14B H 0.103618 0.548803 0.482928 0.154 Uiso 1 1 calc R U . . .
H14C H 0.201840 0.608197 0.464915 0.154 Uiso 1 1 calc R U . . .
C20 C 0.0941(3) 0.8946(2) 0.6503(2) 0.0972(11) Uani 1 1 d . . . . .
H20A H 0.121059 0.859962 0.686983 0.146 Uiso 1 1 calc R U . . .
H20B H 0.016537 0.878595 0.626455 0.146 Uiso 1 1 calc R U . . .
H20C H 0.083170 0.942020 0.671507 0.146 Uiso 1 1 calc R U . . .
C29 C 0.1759(4) 0.7043(2) 0.7974(2) 0.1012(12) Uani 1 1 d . . . . .
H29A H 0.176043 0.659235 0.770645 0.152 Uiso 1 1 calc R U . . .
H29B H 0.094081 0.725546 0.792388 0.152 Uiso 1 1 calc R U . . .
H29C H 0.199089 0.694394 0.847038 0.152 Uiso 1 1 calc R U . . .
C13 C 0.0887(3) 0.5723(2) 0.6202(2) 0.1045(13) Uani 1 1 d . . . . .
H13A H 0.116295 0.580542 0.669619 0.157 Uiso 1 1 calc R U . . .
H13B H 0.071614 0.520994 0.612652 0.157 Uiso 1 1 calc R U . . .
H13C H 0.014331 0.600272 0.608020 0.157 Uiso 1 1 calc R U . . .
C21 C 0.1473(3) 0.9527(2) 0.5369(2) 0.1130(14) Uani 1 1 d . . . . .
H21A H 0.111429 0.995498 0.557171 0.170 Uiso 1 1 calc R U . . .
H21B H 0.085968 0.928957 0.504771 0.170 Uiso 1 1 calc R U . . .
H21C H 0.216906 0.967138 0.511181 0.170 Uiso 1 1 calc R U . . .
C11 C 0.3350(4) 0.4925(2) 0.5379(3) 0.147(2) Uani 1 1 d . . . . .
H11A H 0.330908 0.509594 0.489228 0.221 Uiso 1 1 calc R U . . .
H11B H 0.271347 0.456301 0.542700 0.221 Uiso 1 1 calc R U . . .
H11C H 0.415253 0.470966 0.550339 0.221 Uiso 1 1 calc R U . . .
C12 C 0.3419(4) 0.5334(2) 0.6664(2) 0.1163(14) Uani 1 1 d . . . . .
H12A H 0.425169 0.514437 0.673835 0.174 Uiso 1 1 calc R U . . .
H12B H 0.283698 0.496112 0.677920 0.174 Uiso 1 1 calc R U . . .
H12C H 0.333430 0.575368 0.696773 0.174 Uiso 1 1 calc R U . . .


_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 Si1 2.2397(7) . ?
Ni1 C24 1.914(2) . ?
Ni1 C15 1.932(2) . ?
Ni1 B1 1.924(3) . ?
Si1 C3 1.898(3) . ?
Si1 C2 1.901(3) . ?
Si1 C1 1.900(3) . ?
O2 B1 1.387(3) . ?
O2 C10 1.452(3) . ?
O1 B1 1.388(3) . ?
O1 C9 1.452(3) . ?
N1 C15 1.364(3) . ?
N1 C16 1.453(3) . ?
N1 C22 1.383(3) . ?
N3 C24 1.364(3) . ?
N3 C25 1.465(3) . ?
N3 C31 1.387(3) . ?
C24 N4 1.366(3) . ?
N4 C28 1.456(4) . ?
N4 C32 1.378(4) . ?
N2 C15 1.368(3) . ?
N2 C23 1.378(3) . ?
N2 C19 1.466(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.392(3) . ?
C25 H25 0.9800 . ?
C25 C27 1.516(4) . ?
C25 C26 1.518(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.379(4) . ?
C6 C7 1.366(5) . ?
C16 H16 0.9800 . ?
C16 C17 1.517(4) . ?
C16 C18 1.521(4) . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.317(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C30 1.518(4) . ?
C28 C29 1.515(4) . ?
C23 H23 0.9300 . ?
C10 C9 1.539(4) . ?
C10 C14 1.522(4) . ?
C10 C13 1.520(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.321(5) . ?
C7 H7 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.512(4) . ?
C19 C21 1.518(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C9 C11 1.511(4) . ?
C9 C12 1.544(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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
C24 Ni1 Si1 150.51(7) . . ?
C24 Ni1 C15 103.61(9) . . ?
C24 Ni1 B1 86.08(10) . . ?
C15 Ni1 Si1 99.23(7) . . ?
B1 Ni1 Si1 80.01(8) . . ?
B1 Ni1 C15 156.74(11) . . ?
C3 Si1 Ni1 97.61(7) . . ?
C3 Si1 C2 103.88(13) . . ?
C3 Si1 C1 103.44(13) . . ?
C2 Si1 Ni1 119.14(11) . . ?
C1 Si1 Ni1 129.40(10) . . ?
C1 Si1 C2 99.68(16) . . ?
B1 O2 C10 109.35(19) . . ?
B1 O1 C9 107.8(2) . . ?
C15 N1 C16 124.4(2) . . ?
C15 N1 C22 111.3(2) . . ?
C22 N1 C16 124.2(2) . . ?
C24 N3 C25 124.61(19) . . ?
C24 N3 C31 110.9(2) . . ?
C31 N3 C25 124.4(2) . . ?
N3 C24 Ni1 127.29(17) . . ?
N3 C24 N4 103.25(19) . . ?
N4 C24 Ni1 129.46(18) . . ?
C24 N4 C28 123.1(2) . . ?
C24 N4 C32 111.3(2) . . ?
C32 N4 C28 125.5(2) . . ?
C15 N2 C23 111.6(2) . . ?
C15 N2 C19 124.5(2) . . ?
C23 N2 C19 123.8(2) . . ?
N1 C15 Ni1 131.79(17) . . ?
N1 C15 N2 102.70(19) . . ?
N2 C15 Ni1 125.21(17) . . ?
C4 C3 Si1 121.52(19) . . ?
C4 C3 C8 115.8(2) . . ?
C8 C3 Si1 122.6(2) . . ?
O2 B1 Ni1 116.06(17) . . ?
O2 B1 O1 109.5(2) . . ?
O1 B1 Ni1 133.5(2) . . ?
N3 C25 H25 107.2 . . ?
N3 C25 C27 111.5(3) . . ?
N3 C25 C26 111.7(3) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.8(3) . . ?
C26 C25 H25 107.2 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C7 C6 C5 118.5(3) . . ?
N1 C16 H16 107.7 . . ?
N1 C16 C17 110.8(3) . . ?
N1 C16 C18 110.2(2) . . ?
C17 C16 H16 107.7 . . ?
C17 C16 C18 112.5(3) . . ?
C18 C16 H16 107.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C22 H22 126.3 . . ?
C23 C22 N1 107.3(2) . . ?
C23 C22 H22 126.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C28 H28 107.7 . . ?
N4 C28 C30 110.3(3) . . ?
N4 C28 C29 111.8(3) . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 111.6(3) . . ?
N2 C23 H23 126.5 . . ?
C22 C23 N2 107.0(2) . . ?
C22 C23 H23 126.5 . . ?
O2 C10 C9 101.8(2) . . ?
O2 C10 C14 107.1(3) . . ?
O2 C10 C13 108.3(2) . . ?
C14 C10 C9 114.8(3) . . ?
C13 C10 C9 115.2(3) . . ?
C13 C10 C14 109.0(3) . . ?
N4 C32 H32 126.4 . . ?
C31 C32 N4 107.2(3) . . ?
C31 C32 H32 126.4 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C31 H31 126.4 . . ?
C32 C31 N3 107.2(3) . . ?
C32 C31 H31 126.4 . . ?
N2 C19 H19 108.3 . . ?
N2 C19 C20 111.7(3) . . ?
N2 C19 C21 110.4(3) . . ?
C20 C19 H19 108.3 . . ?
C20 C19 C21 109.8(3) . . ?
C21 C19 H19 108.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C9 C10 102.6(2) . . ?
O1 C9 C11 108.4(3) . . ?
O1 C9 C12 106.6(3) . . ?
C10 C9 C12 112.6(3) . . ?
C11 C9 C10 115.1(3) . . ?
C11 C9 C12 110.8(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Ni1 Si1 C3 C4 85.92(19) . . . . ?
Ni1 Si1 C3 C8 -91.4(2) . . . . ?
Ni1 C24 N4 C28 -3.0(4) . . . . ?
Ni1 C24 N4 C32 -179.2(2) . . . . ?
Si1 C3 C4 C5 -176.9(2) . . . . ?
Si1 C3 C8 C7 176.6(2) . . . . ?
O2 C10 C9 O1 -28.9(3) . . . . ?
O2 C10 C9 C11 -146.5(3) . . . . ?
O2 C10 C9 C12 85.3(3) . . . . ?
N1 C22 C23 N2 -0.6(4) . . . . ?
N3 C24 N4 C28 176.9(3) . . . . ?
N3 C24 N4 C32 0.8(3) . . . . ?
C24 N3 C25 C27 -109.5(3) . . . . ?
C24 N3 C25 C26 124.6(3) . . . . ?
C24 N3 C31 C32 -0.5(4) . . . . ?
C24 N4 C28 C30 -101.6(3) . . . . ?
C24 N4 C28 C29 133.7(3) . . . . ?
C24 N4 C32 C31 -1.1(4) . . . . ?
N4 C32 C31 N3 1.0(5) . . . . ?
C15 N1 C16 C17 128.4(3) . . . . ?
C15 N1 C16 C18 -106.3(3) . . . . ?
C15 N1 C22 C23 0.1(4) . . . . ?
C15 N2 C23 C22 1.0(4) . . . . ?
C15 N2 C19 C20 110.3(3) . . . . ?
C15 N2 C19 C21 -127.1(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C8 C7 C6 0.1(5) . . . . ?
B1 O2 C10 C9 21.3(3) . . . . ?
B1 O2 C10 C14 -99.5(3) . . . . ?
B1 O2 C10 C13 143.1(3) . . . . ?
B1 O1 C9 C10 27.4(3) . . . . ?
B1 O1 C9 C11 149.6(3) . . . . ?
B1 O1 C9 C12 -91.1(3) . . . . ?
C25 N3 C24 Ni1 -2.4(4) . . . . ?
C25 N3 C24 N4 177.6(3) . . . . ?
C25 N3 C31 C32 -178.3(3) . . . . ?
C4 C3 C8 C7 -0.9(4) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?
C16 N1 C15 Ni1 2.6(4) . . . . ?
C16 N1 C15 N2 176.5(2) . . . . ?
C16 N1 C22 C23 -175.9(3) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C22 N1 C15 Ni1 -173.4(2) . . . . ?
C22 N1 C15 N2 0.5(3) . . . . ?
C22 N1 C16 C17 -56.1(4) . . . . ?
C22 N1 C16 C18 69.1(4) . . . . ?
C2 Si1 C3 C4 -151.5(2) . . . . ?
C2 Si1 C3 C8 31.2(2) . . . . ?
C1 Si1 C3 C4 -47.7(2) . . . . ?
C1 Si1 C3 C8 134.9(2) . . . . ?
C28 N4 C32 C31 -177.1(3) . . . . ?
C23 N2 C15 Ni1 173.5(2) . . . . ?
C23 N2 C15 N1 -0.9(3) . . . . ?
C23 N2 C19 C20 -68.8(4) . . . . ?
C23 N2 C19 C21 53.7(4) . . . . ?
C10 O2 B1 Ni1 -175.31(18) . . . . ?
C10 O2 B1 O1 -5.1(3) . . . . ?
C32 N4 C28 C30 74.0(4) . . . . ?
C32 N4 C28 C29 -50.8(4) . . . . ?
C7 C6 C5 C4 -1.4(5) . . . . ?
C31 N3 C24 Ni1 179.8(2) . . . . ?
C31 N3 C24 N4 -0.2(3) . . . . ?
C31 N3 C25 C27 68.0(4) . . . . ?
C31 N3 C25 C26 -57.9(4) . . . . ?
C19 N2 C15 Ni1 -5.7(4) . . . . ?
C19 N2 C15 N1 179.9(2) . . . . ?
C19 N2 C23 C22 -179.8(3) . . . . ?
C9 O1 B1 Ni1 152.9(2) . . . . ?
C9 O1 B1 O2 -15.0(3) . . . . ?
C14 C10 C9 O1 86.4(3) . . . . ?
C14 C10 C9 C11 -31.2(4) . . . . ?
C14 C10 C9 C12 -159.4(3) . . . . ?
C13 C10 C9 O1 -145.8(3) . . . . ?
C13 C10 C9 C11 96.6(4) . . . . ?
C13 C10 C9 C12 -31.6(4) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.530
####################################################################### 
# 
# 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_ys250716_auto
_database_code_depnum_ccdc_archive 'CCDC 2477711'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-08-01 deposited with the CCDC.	2025-08-15 downloaded from the CCDC.
;
_audit_creation_date             2025-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ni(Cy-allene)(iPrIM)2
_chemical_formula_moiety         'C27 H46 N4 Ni'
_chemical_formula_sum            'C27 H46 N4 Ni'
_chemical_formula_weight         485.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni C30 H30 N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.0604(5)
_cell_length_b                   9.9004(3)
_cell_length_c                   19.0001(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.959(3)
_cell_angle_gamma                90
_cell_volume                     2826.23(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.0190
_cell_measurement_theta_min      2.6380
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.818
_diffrn_reflns_theta_min         2.460
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  72.00   0.50    2.50    --    5.81  57.00   0.00  144
  2  ω    -67.00 -24.00   0.50    2.50    --    5.81 -38.00 -90.00   86
  3  ω     11.00  37.00   0.50    2.50    --    5.81 -99.00 -30.00   52
  4  ω    -57.00 -16.00   0.50    2.50    --   -4.71 -57.00 120.00   82
  5  ω     13.00  46.00   0.50    2.50    --    5.81-116.00 170.60   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006450000
_diffrn_orient_matrix_UB_12      0.0014715000
_diffrn_orient_matrix_UB_13      -0.0372846000
_diffrn_orient_matrix_UB_21      0.0041604000
_diffrn_orient_matrix_UB_22      0.0713510000
_diffrn_orient_matrix_UB_23      0.0010498000
_diffrn_orient_matrix_UB_31      0.0470224000
_diffrn_orient_matrix_UB_32      -0.0062782000
_diffrn_orient_matrix_UB_33      0.0030237000
_diffrn_oxdiff_digest_hkl        
;
43ce2f472105ce122acfe1c8dbe5a9813d6cf1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5501
_reflns_number_total             7128
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.039
_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)+(0.0355P)²+0.4627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C13(H13), C16(H16), C4(H4), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C5(H5a,H5b), C9(H9a,H9b), C6(H6a,H6b), C8(H8a,H8b), C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C20(H20), C12(H12), C21(H21)
2.d Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C17(H17a,H17b,H17c), C26(H26a,H26b,H26c), C18(H18a,H18b,
 H18c), C15(H15a,H15b,H15c), C14(H14a,H14b,H14c), C24(H24a,H24b,H24c), C23(H23a,
 H23b,H23c)
;
_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 0.74050(2) 0.60399(2) 0.48092(2) 0.02407(6) Uani 1 1 d . . . . .
N4 N 0.60638(8) 0.78001(13) 0.54050(7) 0.0297(3) Uani 1 1 d . . . . .
N1 N 0.71711(8) 0.67071(14) 0.32687(6) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.85334(8) 0.63538(15) 0.36105(7) 0.0325(3) Uani 1 1 d . . . . .
N3 N 0.73251(8) 0.87863(13) 0.53824(7) 0.0312(3) Uani 1 1 d . . . . .
C19 C 0.69049(9) 0.76077(16) 0.51925(7) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.77056(9) 0.64034(16) 0.38623(8) 0.0270(3) Uani 1 1 d . . . . .
C2 C 0.74861(9) 0.49110(16) 0.55895(8) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.77599(11) 0.41632(16) 0.50107(8) 0.0316(3) Uani 1 1 d . . . . .
H1A H 0.735643 0.344206 0.481977 0.038 Uiso 1 1 calc R U . . .
H1B H 0.840083 0.394330 0.500672 0.038 Uiso 1 1 calc R U . . .
C25 C 0.53498(9) 0.67935(17) 0.53055(8) 0.0315(3) Uani 1 1 d . . . . .
H25 H 0.560549 0.598033 0.508162 0.038 Uiso 1 1 calc R U . . .
C13 C 0.62240(10) 0.70347(18) 0.32933(8) 0.0341(4) Uani 1 1 d . . . . .
H13 H 0.601945 0.666581 0.374454 0.041 Uiso 1 1 calc R U . . .
C3 C 0.74373(10) 0.48923(17) 0.62870(8) 0.0342(4) Uani 1 1 d . . . . .
H3 H 0.723667 0.569563 0.649875 0.041 Uiso 1 1 calc R U . . .
C16 C 0.93541(10) 0.61232(19) 0.40576(9) 0.0368(4) Uani 1 1 d . . . . .
H16 H 0.918850 0.606861 0.455750 0.044 Uiso 1 1 calc R U . . .
C11 C 0.76539(11) 0.6831(2) 0.26782(8) 0.0395(4) Uani 1 1 d . . . . .
H11 H 0.742506 0.703743 0.221208 0.047 Uiso 1 1 calc R U . . .
C4 C 0.76691(11) 0.37214(18) 0.67736(8) 0.0352(4) Uani 1 1 d . . . . .
H4 H 0.797715 0.301843 0.650152 0.042 Uiso 1 1 calc R U . . .
C5 C 0.68346(11) 0.3090(2) 0.70483(9) 0.0412(4) Uani 1 1 d . . . . .
H5A H 0.649602 0.379753 0.728254 0.049 Uiso 1 1 calc R U . . .
H5B H 0.645224 0.274166 0.664381 0.049 Uiso 1 1 calc R U . . .
C20 C 0.67662(11) 0.96738(19) 0.57008(10) 0.0419(4) Uani 1 1 d . . . . .
H20 H 0.691407 1.054866 0.587780 0.050 Uiso 1 1 calc R U . . .
C12 C 0.85083(11) 0.6604(2) 0.28926(8) 0.0420(4) Uani 1 1 d . . . . .
H12 H 0.900143 0.661339 0.260667 0.050 Uiso 1 1 calc R U . . .
C27 C 0.45945(11) 0.7311(2) 0.48082(9) 0.0438(4) Uani 1 1 d . . . . .
H27A H 0.430494 0.807516 0.502679 0.066 Uiso 1 1 calc R U . . .
H27B H 0.415949 0.658679 0.471105 0.066 Uiso 1 1 calc R U . . .
H27C H 0.483117 0.760450 0.436557 0.066 Uiso 1 1 calc R U . . .
C17 C 0.97901(11) 0.4797(2) 0.38820(10) 0.0473(5) Uani 1 1 d . . . . .
H17A H 0.939307 0.404784 0.398268 0.071 Uiso 1 1 calc R U . . .
H17B H 1.035278 0.470052 0.416878 0.071 Uiso 1 1 calc R U . . .
H17C H 0.990651 0.478565 0.338086 0.071 Uiso 1 1 calc R U . . .
C21 C 0.59776(11) 0.90568(18) 0.57101(10) 0.0412(4) Uani 1 1 d . . . . .
H21 H 0.545518 0.941517 0.589246 0.049 Uiso 1 1 calc R U . . .
C22 C 0.82681(11) 0.90231(18) 0.52727(9) 0.0365(4) Uani 1 1 d . . . . .
H22 H 0.847374 0.826086 0.497925 0.044 Uiso 1 1 calc R U . . .
C9 C 0.82955(12) 0.4155(2) 0.73985(9) 0.0470(5) Uani 1 1 d . . . . .
H9A H 0.801524 0.489390 0.765516 0.056 Uiso 1 1 calc R U . . .
H9B H 0.885387 0.450678 0.722194 0.056 Uiso 1 1 calc R U . . .
C26 C 0.50197(13) 0.6353(2) 0.60065(9) 0.0474(5) Uani 1 1 d . . . . .
H26A H 0.551389 0.596106 0.630119 0.071 Uiso 1 1 calc R U . . .
H26B H 0.454904 0.567611 0.592393 0.071 Uiso 1 1 calc R U . . .
H26C H 0.478290 0.713643 0.624692 0.071 Uiso 1 1 calc R U . . .
C18 C 0.99756(12) 0.7322(2) 0.40027(11) 0.0528(5) Uani 1 1 d . . . . .
H18A H 1.017613 0.737163 0.352357 0.079 Uiso 1 1 calc R U . . .
H18B H 1.049190 0.721321 0.434101 0.079 Uiso 1 1 calc R U . . .
H18C H 0.965951 0.815558 0.410822 0.079 Uiso 1 1 calc R U . . .
C15 C 0.56727(12) 0.6377(2) 0.26926(10) 0.0536(5) Uani 1 1 d . . . . .
H15A H 0.585305 0.673191 0.224258 0.080 Uiso 1 1 calc R U . . .
H15B H 0.504158 0.657506 0.273761 0.080 Uiso 1 1 calc R U . . .
H15C H 0.576601 0.539750 0.270815 0.080 Uiso 1 1 calc R U . . .
C14 C 0.60988(14) 0.8551(2) 0.33044(12) 0.0572(5) Uani 1 1 d . . . . .
H14A H 0.642392 0.892792 0.372388 0.086 Uiso 1 1 calc R U . . .
H14B H 0.546418 0.876096 0.331654 0.086 Uiso 1 1 calc R U . . .
H14C H 0.632738 0.894614 0.287984 0.086 Uiso 1 1 calc R U . . .
C6 C 0.70408(15) 0.1949(2) 0.75647(10) 0.0552(5) Uani 1 1 d . . . . .
H6A H 0.648059 0.162798 0.775145 0.066 Uiso 1 1 calc R U . . .
H6B H 0.730561 0.118642 0.731524 0.066 Uiso 1 1 calc R U . . .
C8 C 0.85147(14) 0.2985(3) 0.79070(11) 0.0603(6) Uani 1 1 d . . . . .
H8A H 0.884081 0.227622 0.766279 0.072 Uiso 1 1 calc R U . . .
H8B H 0.890470 0.331290 0.831189 0.072 Uiso 1 1 calc R U . . .
C7 C 0.76776(14) 0.2390(3) 0.81723(10) 0.0585(6) Uani 1 1 d . . . . .
H7A H 0.738425 0.307105 0.845910 0.070 Uiso 1 1 calc R U . . .
H7B H 0.783366 0.160343 0.847794 0.070 Uiso 1 1 calc R U . . .
C24 C 0.88181(13) 0.8988(3) 0.59693(12) 0.0727(8) Uani 1 1 d . . . . .
H24A H 0.864089 0.973540 0.626715 0.109 Uiso 1 1 calc R U . . .
H24B H 0.944992 0.907643 0.588452 0.109 Uiso 1 1 calc R U . . .
H24C H 0.871968 0.812806 0.620759 0.109 Uiso 1 1 calc R U . . .
C23 C 0.83924(15) 1.0306(3) 0.48681(14) 0.0688(7) Uani 1 1 d . . . . .
H23A H 0.805696 1.025043 0.440832 0.103 Uiso 1 1 calc R U . . .
H23B H 0.902576 1.043227 0.479833 0.103 Uiso 1 1 calc R U . . .
H23C H 0.817550 1.107294 0.513380 0.103 Uiso 1 1 calc R U . . .


_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 C19 1.8927(15) . ?
Ni1 C10 1.9193(14) . ?
Ni1 C2 1.8539(15) . ?
Ni1 C1 1.9637(16) . ?
N4 C19 1.3692(18) . ?
N4 C25 1.469(2) . ?
N4 C21 1.383(2) . ?
N1 C10 1.3730(18) . ?
N1 C13 1.4667(18) . ?
N1 C11 1.3839(19) . ?
N2 C10 1.3667(18) . ?
N2 C16 1.4685(19) . ?
N2 C12 1.384(2) . ?
N3 C19 1.364(2) . ?
N3 C20 1.384(2) . ?
N3 C22 1.468(2) . ?
C2 C1 1.411(2) . ?
C2 C3 1.332(2) . ?
C25 C27 1.517(2) . ?
C25 C26 1.517(2) . ?
C13 C15 1.512(2) . ?
C13 C14 1.513(3) . ?
C3 C4 1.509(2) . ?
C16 C17 1.515(3) . ?
C16 C18 1.520(3) . ?
C11 C12 1.342(2) . ?
C4 C5 1.527(2) . ?
C4 C9 1.526(2) . ?
C5 C6 1.514(3) . ?
C20 C21 1.337(2) . ?
C22 C24 1.513(3) . ?
C22 C23 1.503(3) . ?
C9 C8 1.530(3) . ?
C6 C7 1.513(3) . ?
C8 C7 1.509(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
C19 Ni1 C10 109.43(6) . . ?
C19 Ni1 C1 144.21(6) . . ?
C10 Ni1 C1 106.35(6) . . ?
C2 Ni1 C19 101.11(6) . . ?
C2 Ni1 C10 148.86(7) . . ?
C2 Ni1 C1 43.26(7) . . ?
C19 N4 C25 123.49(13) . . ?
C19 N4 C21 111.37(13) . . ?
C21 N4 C25 125.13(13) . . ?
C10 N1 C13 122.59(12) . . ?
C10 N1 C11 111.99(12) . . ?
C11 N1 C13 124.94(12) . . ?
C10 N2 C16 123.70(12) . . ?
C10 N2 C12 112.02(13) . . ?
C12 N2 C16 124.22(13) . . ?
C19 N3 C20 111.94(13) . . ?
C19 N3 C22 122.31(13) . . ?
C20 N3 C22 125.72(14) . . ?
N4 C19 Ni1 128.93(11) . . ?
N3 C19 Ni1 127.85(11) . . ?
N3 C19 N4 102.99(13) . . ?
N1 C10 Ni1 130.41(11) . . ?
N2 C10 Ni1 126.96(11) . . ?
N2 C10 N1 102.56(12) . . ?
C1 C2 Ni1 72.52(9) . . ?
C3 C2 Ni1 143.00(13) . . ?
C3 C2 C1 143.82(16) . . ?
C2 C1 Ni1 64.22(9) . . ?
N4 C25 C27 111.22(14) . . ?
N4 C25 C26 111.32(13) . . ?
C27 C25 C26 111.51(13) . . ?
N1 C13 C15 111.43(14) . . ?
N1 C13 C14 110.01(15) . . ?
C15 C13 C14 112.05(16) . . ?
C2 C3 C4 126.43(15) . . ?
N2 C16 C17 111.56(14) . . ?
N2 C16 C18 109.67(15) . . ?
C17 C16 C18 112.54(14) . . ?
C12 C11 N1 106.59(13) . . ?
C3 C4 C5 111.27(13) . . ?
C3 C4 C9 111.42(15) . . ?
C9 C4 C5 109.16(13) . . ?
C6 C5 C4 112.95(15) . . ?
C21 C20 N3 106.46(15) . . ?
C11 C12 N2 106.84(14) . . ?
C20 C21 N4 107.24(15) . . ?
N3 C22 C24 110.40(14) . . ?
N3 C22 C23 111.30(15) . . ?
C23 C22 C24 112.78(18) . . ?
C4 C9 C8 111.92(17) . . ?
C7 C6 C5 111.71(17) . . ?
C7 C8 C9 110.95(16) . . ?
C8 C7 C6 110.96(16) . . ?

_olex2_submission_original_sample_id Ys250716
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.494
_oxdiff_exptl_absorpt_empirical_full_min 0.709
