# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_lt170617-2
_database_code_depnum_ccdc_archive 'CCDC 2169448'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2019-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H43 B O2 P2 Pt'
_chemical_formula_sum            'C22 H43 B O2 P2 Pt'
_chemical_formula_weight         607.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 P1 Pt1'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   8.3424(4)
_cell_length_b                   12.3156(8)
_cell_length_c                   13.4994(9)
_cell_angle_alpha                100.600(5)
_cell_angle_beta                 95.298(5)
_cell_angle_gamma                105.175(5)
_cell_volume                     1301.24(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    295.56(10)
_cell_measurement_theta_max      21.8700
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    5.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            14393
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.939
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.56(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  55.00   1.00    1.00    --   15.98 -99.00 150.00   75
  2  ω    -11.00  84.00   1.00    1.00    --   15.98  77.00 -30.00   95
  3  ω     -1.00  83.00   1.00    1.00    --   15.98  57.00-120.00   84
  4  ω    -53.00  85.00   1.00    1.00    --   15.98   0.00-150.00  138
  5  ω    -85.00   0.00   1.00    1.00    --  -17.23 -57.00   0.00   85
  6  ω    -20.00   7.00   1.00    1.00    --   15.98 -99.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0890618000
_diffrn_orient_matrix_UB_12      0.0166559000
_diffrn_orient_matrix_UB_13      0.0071326000
_diffrn_orient_matrix_UB_21      -0.0016599000
_diffrn_orient_matrix_UB_22      -0.0482028000
_diffrn_orient_matrix_UB_23      -0.0384565000
_diffrn_orient_matrix_UB_31      -0.0003743000
_diffrn_orient_matrix_UB_32      0.0336946000
_diffrn_orient_matrix_UB_33      -0.0373063000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4562
_reflns_number_total             6026
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6026
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0601
_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)+0.3627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0978
_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. Restrained distances
 B1-H1A
 1 with sigma of 0.02
 B1-H1B
 0.95 with sigma of 0.02
 B1-H1C
 0.95 with sigma of 0.02
 B1-H1D
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pt1 Pt 0.46281(4) 0.25862(2) 0.22826(2) 0.03073(11) Uani 1 1 d . . . . .
P2 P 0.6624(2) 0.43225(16) 0.25248(15) 0.0268(4) Uani 1 1 d . . . . .
P1 P 0.3142(2) 0.08506(16) 0.25645(15) 0.0288(5) Uani 1 1 d . . . . .
O1 O 0.4156(6) 0.0729(4) 0.3625(4) 0.0384(14) Uani 1 1 d . . . . .
O2 O 0.7825(6) 0.4401(4) 0.3597(4) 0.0345(13) Uani 1 1 d . . . . .
C1 C 0.5992(9) 0.2566(6) 0.3578(6) 0.0322(18) Uani 1 1 d . . . . .
C2 C 0.5556(9) 0.1655(6) 0.4053(5) 0.0298(18) Uani 1 1 d . . . . .
C6 C 0.7370(9) 0.3468(6) 0.4034(5) 0.0277(18) Uani 1 1 d . . . . .
C15 C 0.3246(10) -0.0466(6) 0.1670(6) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.6476(9) 0.1599(6) 0.4933(5) 0.0321(19) Uani 1 1 d . . . . .
H3 H 0.617114 0.096159 0.522522 0.039 Uiso 1 1 calc R . . . .
C19 C 0.1035(10) 0.0789(7) 0.2928(6) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.5915(11) 0.5616(7) 0.2876(6) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.8189(9) 0.4447(6) 0.1634(6) 0.0353(19) Uani 1 1 d . . . . .
C5 C 0.8326(9) 0.3457(6) 0.4920(5) 0.0316(18) Uani 1 1 d . . . . .
H5 H 0.926633 0.407175 0.520897 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7876(10) 0.2523(6) 0.5376(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.850841 0.251288 0.597687 0.048 Uiso 1 1 calc R . . . .
C8 C 0.8738(13) 0.3363(8) 0.1580(8) 0.083(4) Uani 1 1 d . . . . .
H8A H 0.929617 0.336870 0.223665 0.125 Uiso 1 1 calc GR . . . .
H8B H 0.949351 0.333026 0.108808 0.125 Uiso 1 1 calc GR . . . .
H8C H 0.777142 0.270091 0.138204 0.125 Uiso 1 1 calc GR . . . .
C16 C 0.5123(12) -0.0280(8) 0.1638(8) 0.078(3) Uani 1 1 d . . . . .
H16A H 0.556548 0.040526 0.139162 0.117 Uiso 1 1 calc GR . . . .
H16B H 0.529103 -0.093000 0.119110 0.117 Uiso 1 1 calc GR . . . .
H16C H 0.569089 -0.019756 0.231085 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.2542(13) -0.1575(7) 0.2016(7) 0.072(3) Uani 1 1 d . . . . .
H18A H 0.289204 -0.145935 0.273435 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.295033 -0.217115 0.165549 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.133818 -0.179728 0.187652 0.108 Uiso 1 1 calc GR . . . .
C20 C -0.0214(11) 0.0695(9) 0.2002(8) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.026320 0.126058 0.162674 0.116 Uiso 1 1 calc GR . . . .
H20B H -0.122396 0.082601 0.221890 0.116 Uiso 1 1 calc GR . . . .
H20C H -0.047055 -0.006127 0.157404 0.116 Uiso 1 1 calc GR . . . .
C22 C 0.0371(11) -0.0168(8) 0.3479(8) 0.076(3) Uani 1 1 d . . . . .
H22A H 0.013988 -0.090110 0.301607 0.114 Uiso 1 1 calc GR . . . .
H22B H -0.064238 -0.008595 0.372641 0.114 Uiso 1 1 calc GR . . . .
H22C H 0.119636 -0.012164 0.404158 0.114 Uiso 1 1 calc GR . . . .
C17 C 0.2359(14) -0.0537(7) 0.0615(6) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.118245 -0.064229 0.063749 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.250902 -0.117747 0.014505 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.282503 0.016249 0.039546 0.119 Uiso 1 1 calc GR . . . .
C12 C 0.7316(13) 0.6710(7) 0.3316(8) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.805310 0.657649 0.384073 0.125 Uiso 1 1 calc GR . . . .
H12B H 0.684735 0.731052 0.360073 0.125 Uiso 1 1 calc GR . . . .
H12C H 0.793604 0.693750 0.278769 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.4902(14) 0.5789(8) 0.1936(8) 0.092(4) Uani 1 1 d . . . . .
H14A H 0.565155 0.606527 0.148075 0.138 Uiso 1 1 calc GR . . . .
H14B H 0.430791 0.634219 0.214797 0.138 Uiso 1 1 calc GR . . . .
H14C H 0.411241 0.506889 0.159354 0.138 Uiso 1 1 calc GR . . . .
B1 B 0.304(3) 0.2581(17) 0.0603(18) 0.105(7) Uani 1 1 d D . . . .
C10 C 0.7410(12) 0.4447(9) 0.0586(6) 0.084(4) Uani 1 1 d . U . . .
H10A H 0.637617 0.383867 0.039177 0.126 Uiso 1 1 calc GR . . . .
H10B H 0.816638 0.432959 0.010990 0.126 Uiso 1 1 calc GR . . . .
H10C H 0.718780 0.517412 0.058653 0.126 Uiso 1 1 calc GR . . . .
C21 C 0.1260(13) 0.1945(8) 0.3651(8) 0.093(4) Uani 1 1 d . . . . .
H21A H 0.200238 0.200459 0.425846 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.018937 0.199823 0.382594 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.172981 0.256001 0.332379 0.139 Uiso 1 1 calc GR . . . .
C9 C 0.9734(11) 0.5461(8) 0.2026(8) 0.080(4) Uani 1 1 d . . . . .
H9A H 0.945976 0.616297 0.198445 0.120 Uiso 1 1 calc GR . . . .
H9B H 1.059980 0.538432 0.161897 0.120 Uiso 1 1 calc GR . . . .
H9C H 1.012404 0.547945 0.272197 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.4745(16) 0.5373(9) 0.3661(10) 0.121(6) Uani 1 1 d . . . . .
H13A H 0.379595 0.472358 0.335867 0.181 Uiso 1 1 calc GR . . . .
H13B H 0.436612 0.603582 0.388706 0.181 Uiso 1 1 calc GR . . . .
H13C H 0.533651 0.520532 0.423212 0.181 Uiso 1 1 calc GR . . . .
H1A H 0.274(18) 0.294(10) 0.128(7) 0.18(8) Uiso 1 1 d D . . . .
H1B H 0.338(11) 0.324(5) 0.031(6) 0.08(3) Uiso 1 1 d D . . . .
H1C H 0.399(12) 0.227(11) 0.056(12) 0.19(8) Uiso 1 1 d D . . . .
H1D H 0.212(9) 0.195(6) 0.023(6) 0.10(4) 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
Pt1 P2 2.2868(18) . ?
Pt1 P1 2.2912(17) . ?
Pt1 C1 2.004(8) . ?
Pt1 B1 2.518(19) . ?
Pt1 H1A 2.16(15) . ?
P2 O2 1.655(5) . ?
P2 C11 1.838(8) . ?
P2 C7 1.851(7) . ?
P1 O1 1.646(5) . ?
P1 C15 1.862(8) . ?
P1 C19 1.854(7) . ?
O1 C2 1.391(8) . ?
O2 C6 1.368(7) . ?
C1 C2 1.376(8) . ?
C1 C6 1.373(9) . ?
C2 C3 1.377(9) . ?
C6 C5 1.379(9) . ?
C15 C16 1.527(11) . ?
C15 C18 1.514(9) . ?
C15 C17 1.520(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(9) . ?
C19 C20 1.518(11) . ?
C19 C22 1.519(9) . ?
C19 C21 1.527(11) . ?
C11 C12 1.512(11) . ?
C11 C14 1.538(12) . ?
C11 C13 1.524(10) . ?
C7 C8 1.513(10) . ?
C7 C10 1.502(11) . ?
C7 C9 1.513(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(8) . ?
C4 H4 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
B1 H1A 1.02(2) . ?
B1 H1B 0.96(2) . ?
B1 H1C 0.97(2) . ?
B1 H1D 0.96(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
P2 Pt1 P1 160.11(7) . . ?
P2 Pt1 B1 99.4(4) . . ?
P2 Pt1 H1A 98(3) . . ?
P1 Pt1 B1 100.5(4) . . ?
P1 Pt1 H1A 100(3) . . ?
C1 Pt1 P2 80.0(2) . . ?
C1 Pt1 P1 80.1(2) . . ?
C1 Pt1 B1 176.9(8) . . ?
C1 Pt1 H1A 159.4(11) . . ?
B1 Pt1 H1A 23.6(9) . . ?
O2 P2 Pt1 104.01(17) . . ?
O2 P2 C11 100.5(3) . . ?
O2 P2 C7 100.8(3) . . ?
C11 P2 Pt1 116.5(3) . . ?
C11 P2 C7 114.3(3) . . ?
C7 P2 Pt1 117.0(3) . . ?
O1 P1 Pt1 104.56(18) . . ?
O1 P1 C15 100.8(3) . . ?
O1 P1 C19 101.3(3) . . ?
C15 P1 Pt1 116.7(2) . . ?
C19 P1 Pt1 115.6(2) . . ?
C19 P1 C15 114.6(4) . . ?
C2 O1 P1 114.6(4) . . ?
C6 O2 P2 115.2(4) . . ?
C2 C1 Pt1 121.0(6) . . ?
C6 C1 Pt1 121.3(5) . . ?
C6 C1 C2 117.7(7) . . ?
C1 C2 O1 119.7(7) . . ?
C1 C2 C3 122.8(7) . . ?
C3 C2 O1 117.5(5) . . ?
O2 C6 C1 119.5(6) . . ?
O2 C6 C5 118.8(6) . . ?
C1 C6 C5 121.7(6) . . ?
C16 C15 P1 104.0(6) . . ?
C18 C15 P1 114.0(5) . . ?
C18 C15 C16 109.2(8) . . ?
C18 C15 C17 109.9(7) . . ?
C17 C15 P1 110.0(6) . . ?
C17 C15 C16 109.5(7) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(6) . . ?
C4 C3 H3 120.9 . . ?
C20 C19 P1 110.6(6) . . ?
C20 C19 C22 110.3(8) . . ?
C20 C19 C21 108.2(8) . . ?
C22 C19 P1 113.8(6) . . ?
C22 C19 C21 108.5(7) . . ?
C21 C19 P1 105.1(6) . . ?
C12 C11 P2 114.4(7) . . ?
C12 C11 C14 108.7(7) . . ?
C12 C11 C13 109.5(8) . . ?
C14 C11 P2 109.6(6) . . ?
C13 C11 P2 106.1(6) . . ?
C13 C11 C14 108.4(9) . . ?
C8 C7 P2 104.1(5) . . ?
C10 C7 P2 111.5(6) . . ?
C10 C7 C8 108.3(8) . . ?
C10 C7 C9 111.9(7) . . ?
C9 C7 P2 113.2(6) . . ?
C9 C7 C8 107.3(8) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt1 B1 H1A 58(9) . . ?
Pt1 B1 H1B 118(6) . . ?
Pt1 B1 H1C 64(10) . . ?
Pt1 B1 H1D 124(6) . . ?
H1A B1 H1B 102(9) . . ?
H1A B1 H1C 122(10) . . ?
H1A B1 H1D 111(10) . . ?
H1B B1 H1C 102(10) . . ?
H1B B1 H1D 118(8) . . ?
H1C B1 H1D 103(10) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_pbp-pt-bh4-dyz
_database_code_depnum_ccdc_archive 'CCDC 2169450'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pt-BH4
_chemical_formula_moiety         'C24 H48 B2 N2 P2 Pt'
_chemical_formula_sum            'C24 H48 B2 N2 P2 Pt'
_chemical_formula_weight         643.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 P1 N1 Pt1 '
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.04790(10)
_cell_length_b                   14.5349(2)
_cell_length_c                   32.1411(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5628.39(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15475
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.3190
_cell_measurement_theta_min      4.5680
_shelx_estimated_absorpt_T_max   0.392
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    10.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27062
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.536
_diffrn_reflns_theta_min         4.587
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -14.00   1.00    1.00    --  -35.62 -67.00  -9.00   88
  2  ω   -103.00 -56.00   1.00    1.00    --  -35.62-151.00 120.00   47
  3  ω    -32.00  52.00   1.00    1.00    --   35.62 -54.00 153.00   84
  4  ω     41.00 128.00   1.00    1.50    --  107.12 -67.00  -9.00   87
  5  ω     40.00 124.00   1.00    1.50    --  107.12 -54.00 153.00   84
  6  ω     38.00 116.00   1.00    1.50    --  107.12-122.00 -78.00   78
  7  ω     91.00 175.00   1.00    1.50    --  107.12  54.00 -62.00   84
  8  ω   -108.00 -35.00   1.00    1.00    --  -35.62-178.00  30.00   73
  9  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00   0.00   74
 10  ω     89.00 174.00   1.00    1.50    --  107.12  61.00 -90.00   85
 11  ω     38.00 110.00   1.00    1.50    --  107.12 -95.00 -30.00   72
 12  ω     37.00 113.00   1.00    1.50    --  107.12-111.00 150.00   76
 13  ω   -103.00 -19.00   1.00    1.00    --  -35.62 -57.00-120.00   84
 14  ω   -103.00 -33.00   1.00    1.00    --  -35.62 -57.00  60.00   70
 15  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0579077000
_diffrn_orient_matrix_UB_12      -0.0438921000
_diffrn_orient_matrix_UB_13      -0.0378541000
_diffrn_orient_matrix_UB_21      -0.0592140000
_diffrn_orient_matrix_UB_22      -0.0686776000
_diffrn_orient_matrix_UB_23      0.0290086000
_diffrn_orient_matrix_UB_31      -0.0973695000
_diffrn_orient_matrix_UB_32      0.0677839000
_diffrn_orient_matrix_UB_33      0.0048609000
_diffrn_oxdiff_digest_frames     
;
01d7b2913f1dfcbdf855908f0b4a577da3000324485
;
_diffrn_oxdiff_digest_hkl        
;
0145a30865362171ba55bb768a6cf51f05e5e5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4980
_reflns_number_total             5401
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.130
_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)+(0.0302P)²+20.7432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0805
_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. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C5(H5), C6(H6)
3.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C15(H15a,H15b,
 H15c), C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C22(H22a,
 H22b,H22c), C20(H20a,H20b,H20c), C24(H24b,H24c,H24a), C19(H19a,H19b,H19c),
 C23(H23b,H23a,H23c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Pt1 Pt 0.48548(2) 0.56886(2) 0.64694(2) 0.01899(7) Uani 1 1 d . . . . .
P2 P 0.33843(9) 0.66381(7) 0.66450(3) 0.0216(2) Uani 1 1 d . . . . .
P1 P 0.62933(9) 0.51237(8) 0.60669(3) 0.0222(2) Uani 1 1 d . . . . .
C9 C 0.3696(4) 0.7425(3) 0.70919(14) 0.0267(10) Uani 1 1 d . . . . .
N2 N 0.4172(4) 0.7361(3) 0.59519(12) 0.0305(9) Uani 1 1 d . . . . .
N1 N 0.5736(4) 0.6690(3) 0.56954(12) 0.0329(9) Uani 1 1 d . . . . .
C3 C 0.4461(5) 0.7819(3) 0.55895(14) 0.0319(11) Uani 1 1 d . . . . .
C8 C 0.5445(5) 0.7406(3) 0.54310(14) 0.0326(11) Uani 1 1 d . . . . .
C12 C 0.4693(4) 0.8011(4) 0.69581(17) 0.0385(12) Uani 1 1 d . . . . .
H12A H 0.530257 0.761539 0.688655 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.490836 0.840714 0.718297 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.449332 0.837643 0.672091 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.1986(4) 0.6074(3) 0.66847(17) 0.0333(11) Uani 1 1 d . . . . .
C10 C 0.2735(5) 0.8061(3) 0.72123(16) 0.0387(12) Uani 1 1 d . . . . .
H10A H 0.248340 0.838780 0.697055 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.298271 0.849181 0.741849 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.213585 0.770054 0.732316 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.5937(5) 0.7737(3) 0.50728(14) 0.0379(12) Uani 1 1 d . . . . .
H7 H 0.658603 0.747639 0.496979 0.045 Uiso 1 1 calc R . . . .
C17 C 0.5828(5) 0.4123(4) 0.57442(18) 0.0487(15) Uani 1 1 d . . . . .
C1 C 0.6609(5) 0.6020(4) 0.56630(16) 0.0380(12) Uani 1 1 d . . . . .
H1A H 0.732490 0.630162 0.571608 0.046 Uiso 1 1 calc R . . . .
H1B H 0.661945 0.574793 0.538741 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4046(5) 0.6862(3) 0.74723(15) 0.0410(13) Uani 1 1 d . . . . .
H11A H 0.344484 0.647059 0.755622 0.061 Uiso 1 1 calc GR . . . .
H11B H 0.423314 0.727088 0.769624 0.061 Uiso 1 1 calc GR . . . .
H11C H 0.468001 0.649242 0.740313 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.1853(5) 0.5604(4) 0.71082(19) 0.0447(14) Uani 1 1 d . . . . .
H15A H 0.249281 0.523076 0.716387 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.120116 0.522390 0.710498 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.177993 0.606332 0.732116 0.067 Uiso 1 1 calc GR . . . .
C2 C 0.3181(4) 0.7450(3) 0.61954(14) 0.0312(11) Uani 1 1 d . . . . .
H2A H 0.253302 0.727836 0.603385 0.037 Uiso 1 1 calc R . . . .
H2B H 0.309028 0.807649 0.629300 0.037 Uiso 1 1 calc R . . . .
B2 B 0.4771(5) 0.4529(4) 0.70302(17) 0.0267(11) Uani 1 1 d . . . . .
C14 C 0.1019(4) 0.6743(4) 0.6617(2) 0.0451(14) Uani 1 1 d . . . . .
H14A H 0.108515 0.725056 0.680635 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.032956 0.642992 0.666510 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.103662 0.696844 0.633594 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.7662(4) 0.4937(6) 0.63200(17) 0.0549(18) Uani 1 1 d . . . . .
C16 C 0.1962(5) 0.5344(4) 0.6340(2) 0.0503(15) Uani 1 1 d . . . . .
H16A H 0.212346 0.562876 0.607732 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.123960 0.506674 0.632938 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.250825 0.488037 0.639756 0.075 Uiso 1 1 calc GR . . . .
C4 C 0.3971(5) 0.8551(3) 0.53852(15) 0.0402(13) Uani 1 1 d . . . . .
H4 H 0.332722 0.882289 0.548692 0.048 Uiso 1 1 calc R . . . .
B1 B 0.4937(5) 0.6634(4) 0.60218(17) 0.0297(12) Uani 1 1 d . . . . .
C18 C 0.6635(5) 0.3814(4) 0.54100(18) 0.0521(15) Uani 1 1 d . . . . .
H18A H 0.683789 0.433078 0.524051 0.078 Uiso 1 1 calc GR . . . .
H18B H 0.629052 0.335230 0.523971 0.078 Uiso 1 1 calc GR . . . .
H18C H 0.728757 0.356233 0.553837 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.4472(6) 0.8869(4) 0.50233(17) 0.0496(16) Uani 1 1 d . . . . .
H5 H 0.415291 0.935888 0.488081 0.059 Uiso 1 1 calc R . . . .
C6 C 0.5429(6) 0.8477(4) 0.48699(16) 0.0481(16) Uani 1 1 d . . . . .
H6 H 0.574344 0.870793 0.462719 0.058 Uiso 1 1 calc R . . . .
C22 C 0.8637(4) 0.4818(5) 0.60236(18) 0.0525(16) Uani 1 1 d . . . . .
H22A H 0.849921 0.430407 0.584306 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.930190 0.470765 0.618078 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.872599 0.536545 0.586015 0.079 Uiso 1 1 calc GR . . . .
H2C H 0.430(4) 0.448(3) 0.6747(15) 0.027(13) Uiso 1 1 d . . . . .
H2F H 0.535(4) 0.518(4) 0.7037(16) 0.034(14) Uiso 1 1 d . . . . .
H2E H 0.529(5) 0.391(5) 0.705(2) 0.058(19) Uiso 1 1 d . . . . .
H2D H 0.426(5) 0.460(4) 0.7305(19) 0.055(18) Uiso 1 1 d . . . . .
C20 C 0.4758(6) 0.4460(7) 0.5527(3) 0.106(4) Uani 1 1 d . U . . .
H20A H 0.446873 0.397899 0.535358 0.159 Uiso 1 1 calc GR . . . .
H20B H 0.492436 0.498918 0.535941 0.159 Uiso 1 1 calc GR . . . .
H20C H 0.421575 0.462244 0.573336 0.159 Uiso 1 1 calc GR . . . .
C24 C 0.7842(6) 0.5765(9) 0.6585(3) 0.135(5) Uani 1 1 d . U . . .
H24B H 0.857068 0.574050 0.670519 0.202 Uiso 1 1 calc GR . . . .
H24C H 0.729632 0.577916 0.680220 0.202 Uiso 1 1 calc GR . . . .
H24A H 0.777552 0.630940 0.641732 0.202 Uiso 1 1 calc GR . . . .
C19 C 0.5521(11) 0.3330(5) 0.6012(3) 0.132(5) Uani 1 1 d . U . . .
H19A H 0.519751 0.285402 0.584410 0.198 Uiso 1 1 calc GR . . . .
H19B H 0.499426 0.352586 0.621798 0.198 Uiso 1 1 calc GR . . . .
H19C H 0.617302 0.309636 0.614770 0.198 Uiso 1 1 calc GR . . . .
C23 C 0.7613(7) 0.4081(9) 0.6598(3) 0.144(5) Uani 1 1 d . U . . .
H23B H 0.833959 0.395344 0.670696 0.215 Uiso 1 1 calc GR . . . .
H23A H 0.736067 0.356446 0.643806 0.215 Uiso 1 1 calc GR . . . .
H23C H 0.710902 0.418857 0.682451 0.215 Uiso 1 1 calc GR . . . .


_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
Pt1 P2 2.3155(11) . ?
Pt1 P1 2.3134(11) . ?
Pt1 B2 2.470(5) . ?
Pt1 B1 1.992(5) . ?
Pt1 H2C 2.08(5) . ?
Pt1 H2F 2.06(5) . ?
P2 C9 1.874(5) . ?
P2 C13 1.878(5) . ?
P2 C2 1.881(4) . ?
P1 C17 1.873(5) . ?
P1 C1 1.878(5) . ?
P1 C21 1.859(5) . ?
C9 C12 1.535(7) . ?
C9 C10 1.531(7) . ?
C9 C11 1.530(6) . ?
N2 C3 1.386(6) . ?
N2 C2 1.433(6) . ?
N2 B1 1.420(7) . ?
N1 C8 1.388(6) . ?
N1 C1 1.438(7) . ?
N1 B1 1.426(7) . ?
C3 C8 1.423(8) . ?
C3 C4 1.383(7) . ?
C8 C7 1.381(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.531(8) . ?
C13 C14 1.534(7) . ?
C13 C16 1.534(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.398(8) . ?
C17 C18 1.517(7) . ?
C17 C20 1.546(11) . ?
C17 C19 1.486(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
B2 H2C 1.07(5) . ?
B2 H2F 1.17(5) . ?
B2 H2E 1.10(7) . ?
B2 H2D 1.09(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C22 1.523(7) . ?
C21 C24 1.489(11) . ?
C21 C23 1.534(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.378(10) . ?
C6 H6 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 H24A 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23C 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
P2 Pt1 B2 101.40(13) . . ?
P2 Pt1 H2C 98.9(14) . . ?
P2 Pt1 H2F 102.7(15) . . ?
P1 Pt1 P2 157.08(4) . . ?
P1 Pt1 B2 101.33(13) . . ?
P1 Pt1 H2C 100.3(14) . . ?
P1 Pt1 H2F 98.7(15) . . ?
B2 Pt1 H2C 25.5(14) . . ?
B2 Pt1 H2F 28.1(15) . . ?
B1 Pt1 P2 78.63(17) . . ?
B1 Pt1 P1 78.68(17) . . ?
B1 Pt1 B2 179.2(2) . . ?
B1 Pt1 H2C 155.3(14) . . ?
B1 Pt1 H2F 151.1(15) . . ?
H2C Pt1 H2F 54(2) . . ?
C9 P2 Pt1 113.39(15) . . ?
C9 P2 C13 113.2(2) . . ?
C9 P2 C2 103.4(2) . . ?
C13 P2 Pt1 116.27(16) . . ?
C13 P2 C2 102.1(2) . . ?
C2 P2 Pt1 106.62(16) . . ?
C17 P1 Pt1 111.17(19) . . ?
C17 P1 C1 102.5(3) . . ?
C1 P1 Pt1 106.99(17) . . ?
C21 P1 Pt1 118.14(19) . . ?
C21 P1 C17 113.3(3) . . ?
C21 P1 C1 102.9(3) . . ?
C12 C9 P2 106.3(3) . . ?
C10 C9 P2 114.2(3) . . ?
C10 C9 C12 109.1(4) . . ?
C11 C9 P2 110.0(3) . . ?
C11 C9 C12 107.7(4) . . ?
C11 C9 C10 109.2(4) . . ?
C3 N2 C2 128.7(4) . . ?
C3 N2 B1 109.1(4) . . ?
B1 N2 C2 121.4(4) . . ?
C8 N1 C1 130.4(4) . . ?
C8 N1 B1 108.9(4) . . ?
B1 N1 C1 120.5(4) . . ?
N2 C3 C8 107.9(4) . . ?
C4 C3 N2 131.4(5) . . ?
C4 C3 C8 120.6(5) . . ?
N1 C8 C3 107.9(4) . . ?
C7 C8 N1 131.5(5) . . ?
C7 C8 C3 120.6(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 . . ?
C15 C13 P2 110.5(4) . . ?
C15 C13 C14 109.2(4) . . ?
C15 C13 C16 109.4(5) . . ?
C14 C13 P2 113.3(4) . . ?
C14 C13 C16 108.7(5) . . ?
C16 C13 P2 105.7(4) . . ?
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 . . ?
C8 C7 H7 121.0 . . ?
C8 C7 C6 118.0(6) . . ?
C6 C7 H7 121.0 . . ?
C18 C17 P1 115.5(4) . . ?
C18 C17 C20 108.0(6) . . ?
C20 C17 P1 104.7(4) . . ?
C19 C17 P1 110.9(5) . . ?
C19 C17 C18 109.9(6) . . ?
C19 C17 C20 107.5(8) . . ?
P1 C1 H1A 110.6 . . ?
P1 C1 H1B 110.6 . . ?
N1 C1 P1 105.8(3) . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C2 H2A 110.8 . . ?
P2 C2 H2B 110.8 . . ?
N2 C2 P2 104.8(3) . . ?
N2 C2 H2A 110.8 . . ?
N2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
Pt1 B2 H2C 56(3) . . ?
Pt1 B2 H2F 56(3) . . ?
Pt1 B2 H2E 125(3) . . ?
Pt1 B2 H2D 124(3) . . ?
H2C B2 H2F 112(4) . . ?
H2C B2 H2E 107(4) . . ?
H2C B2 H2D 113(4) . . ?
H2F B2 H2E 109(4) . . ?
H2F B2 H2D 104(4) . . ?
H2E B2 H2D 111(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 P1 115.3(4) . . ?
C22 C21 C23 107.6(6) . . ?
C24 C21 P1 105.2(5) . . ?
C24 C21 C22 109.7(6) . . ?
C24 C21 C23 109.1(8) . . ?
C23 C21 P1 109.8(5) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(6) . . ?
C5 C4 H4 121.0 . . ?
N2 B1 Pt1 126.5(4) . . ?
N2 B1 N1 106.2(4) . . ?
N1 B1 Pt1 127.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24B C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23B C23 H23A 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23A C23 H23C 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
Pt1 P2 C9 C12 59.4(3) . . . . ?
Pt1 P2 C9 C10 179.8(3) . . . . ?
Pt1 P2 C9 C11 -57.0(4) . . . . ?
Pt1 P2 C13 C15 81.5(4) . . . . ?
Pt1 P2 C13 C14 -155.5(3) . . . . ?
Pt1 P2 C13 C16 -36.6(4) . . . . ?
Pt1 P2 C2 N2 -14.6(3) . . . . ?
Pt1 P1 C17 C18 168.9(4) . . . . ?
Pt1 P1 C17 C20 50.3(5) . . . . ?
Pt1 P1 C17 C19 -65.3(7) . . . . ?
Pt1 P1 C1 N1 -9.1(4) . . . . ?
Pt1 P1 C21 C22 -164.2(5) . . . . ?
Pt1 P1 C21 C24 -43.2(6) . . . . ?
Pt1 P1 C21 C23 74.1(7) . . . . ?
C9 P2 C13 C15 -52.3(4) . . . . ?
C9 P2 C13 C14 70.6(4) . . . . ?
C9 P2 C13 C16 -170.5(4) . . . . ?
C9 P2 C2 N2 105.2(3) . . . . ?
N2 C3 C8 N1 1.0(5) . . . . ?
N2 C3 C8 C7 -178.8(4) . . . . ?
N2 C3 C4 C5 179.4(5) . . . . ?
N1 C8 C7 C6 179.4(5) . . . . ?
C3 N2 C2 P2 -178.8(4) . . . . ?
C3 N2 B1 Pt1 -174.6(4) . . . . ?
C3 N2 B1 N1 2.4(6) . . . . ?
C3 C8 C7 C6 -0.9(7) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C8 N1 C1 P1 -167.6(4) . . . . ?
C8 N1 B1 Pt1 175.2(4) . . . . ?
C8 N1 B1 N2 -1.8(6) . . . . ?
C8 C3 C4 C5 -0.1(7) . . . . ?
C8 C7 C6 C5 0.4(8) . . . . ?
C13 P2 C9 C12 -165.3(3) . . . . ?
C13 P2 C9 C10 -44.9(4) . . . . ?
C13 P2 C9 C11 78.3(4) . . . . ?
C13 P2 C2 N2 -137.0(3) . . . . ?
C17 P1 C1 N1 107.9(4) . . . . ?
C17 P1 C21 C22 63.3(6) . . . . ?
C17 P1 C21 C24 -175.7(6) . . . . ?
C17 P1 C21 C23 -58.4(7) . . . . ?
C1 P1 C17 C18 54.9(6) . . . . ?
C1 P1 C17 C20 -63.7(5) . . . . ?
C1 P1 C17 C19 -179.3(7) . . . . ?
C1 P1 C21 C22 -46.6(6) . . . . ?
C1 P1 C21 C24 74.4(6) . . . . ?
C1 P1 C21 C23 -168.3(7) . . . . ?
C1 N1 C8 C3 175.3(5) . . . . ?
C1 N1 C8 C7 -4.9(9) . . . . ?
C1 N1 B1 Pt1 -0.2(7) . . . . ?
C1 N1 B1 N2 -177.1(4) . . . . ?
C2 P2 C9 C12 -55.6(4) . . . . ?
C2 P2 C9 C10 64.8(4) . . . . ?
C2 P2 C9 C11 -172.0(4) . . . . ?
C2 P2 C13 C15 -162.9(4) . . . . ?
C2 P2 C13 C14 -39.9(4) . . . . ?
C2 P2 C13 C16 79.0(4) . . . . ?
C2 N2 C3 C8 -171.7(5) . . . . ?
C2 N2 C3 C4 8.7(9) . . . . ?
C2 N2 B1 Pt1 -4.1(7) . . . . ?
C2 N2 B1 N1 172.9(4) . . . . ?
C21 P1 C17 C18 -55.3(6) . . . . ?
C21 P1 C17 C20 -173.9(5) . . . . ?
C21 P1 C17 C19 70.5(7) . . . . ?
C21 P1 C1 N1 -134.3(4) . . . . ?
C4 C3 C8 N1 -179.4(4) . . . . ?
C4 C3 C8 C7 0.8(7) . . . . ?
C4 C5 C6 C7 0.2(9) . . . . ?
B1 N2 C3 C8 -2.1(6) . . . . ?
B1 N2 C3 C4 178.4(5) . . . . ?
B1 N2 C2 P2 12.7(6) . . . . ?
B1 N1 C8 C3 0.5(5) . . . . ?
B1 N1 C8 C7 -179.7(5) . . . . ?
B1 N1 C1 P1 6.7(6) . . . . ?

_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 2.279
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# 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_dyz20191107
_database_code_depnum_ccdc_archive 'CCDC 2169449'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Ni-BH4
_chemical_formula_moiety         'C24 H48 B2 N2 Ni P2'
_chemical_formula_sum            'C24 H48 B2 N2 Ni P2'
_chemical_formula_weight         506.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 N1 P1 Ni1'
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'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.67670(10)
_cell_length_b                   14.53350(10)
_cell_length_c                   32.1537(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5456.59(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13325
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.5380
_cell_measurement_theta_min      4.0930
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.505
_diffrn_reflns_theta_min         4.680
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  20.00   1.00    1.00    --  -35.62  99.00  18.00   95
  2  ω    -32.00  52.00   1.00    1.00    --   35.62 -55.00 140.00   84
  3  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -88.00   74
  4  ω     82.00 174.00   1.00    1.11    --  107.12  74.00 133.00   92
  5  ω     40.00 124.00   1.00    1.11    --  107.12 -55.00 140.00   84
  6  ω     37.00 110.00   1.00    1.11    --  107.12 -99.00 -88.00   73
  7  ω    -52.00  32.00   1.00    1.00    --  -35.62  57.00-180.00   84
  8  ω     55.00 108.00   1.00    1.00    --   35.62-178.00  30.00   53
  9  ω     57.00 108.00   1.00    1.00    --   35.62 178.00-150.00   51
 10  ω     40.00 125.00   1.00    1.11    --  107.12 -61.00 -90.00   85
 11  ω    103.00 170.00   1.00    1.11    --  107.12 111.00 -60.00   67
 12  ω     74.00 105.00   1.00    1.11    --  107.12 -95.00 -30.00   31
 13  ω     83.00 127.00   1.00    1.11    --  107.12 -30.00 -30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380031000
_diffrn_orient_matrix_UB_12      -0.0823143000
_diffrn_orient_matrix_UB_13      0.0268680000
_diffrn_orient_matrix_UB_21      0.1009070000
_diffrn_orient_matrix_UB_22      0.0571194000
_diffrn_orient_matrix_UB_23      0.0169852000
_diffrn_orient_matrix_UB_31      -0.0761111000
_diffrn_orient_matrix_UB_32      0.0345990000
_diffrn_orient_matrix_UB_33      0.0358293000
_diffrn_oxdiff_digest_frames     
;
018333c913e2d497252726c8d6951c702a00957f907
;
_diffrn_oxdiff_digest_hkl        
;
011ba7e8b4e08dbe1ae0013877ab8cc45f0852
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4754
_reflns_number_total             5212
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.059
_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)+(0.0439P)²+2.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0839
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C11(H11A,H11B,
 H11C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C10(H10A,H10B,H10C), C12(H12A,
 H12B,H12C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C),
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.51611(2) 0.56593(2) 0.65097(2) 0.01223(9) Uani 1 1 d . . . . .
P1 P 0.66653(3) 0.65448(3) 0.66542(2) 0.01169(10) Uani 1 1 d . . . . .
P2 P 0.38031(3) 0.50538(3) 0.61045(2) 0.01263(10) Uani 1 1 d . . . . .
N2 N 0.41729(12) 0.66510(9) 0.57678(4) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.58382(12) 0.72881(9) 0.59827(4) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.64392(15) 0.73522(11) 0.71057(5) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.44522(15) 0.73484(11) 0.54888(5) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.55018(15) 0.77437(11) 0.56223(5) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.69015(14) 0.73587(11) 0.62095(5) 0.0171(3) Uani 1 1 d . . . . .
H1A H 0.702972 0.798143 0.630753 0.021 Uiso 1 1 calc R . . . .
H1B H 0.754628 0.716862 0.603979 0.021 Uiso 1 1 calc R . . . .
C21 C 0.44868(15) 0.42050(11) 0.57352(5) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.80902(14) 0.59395(11) 0.66814(5) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.32679(14) 0.59790(11) 0.57478(6) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.316800 0.574943 0.546683 0.023 Uiso 1 1 calc R . . . .
H2B H 0.254844 0.623287 0.584560 0.023 Uiso 1 1 calc R . . . .
C4 C 0.60042(17) 0.84566(12) 0.54036(5) 0.0220(4) Uani 1 1 d . . . . .
H4 H 0.669212 0.871507 0.549072 0.026 Uiso 1 1 calc R . . . .
C16 C 0.53932(16) 0.79392(12) 0.69861(6) 0.0232(4) Uani 1 1 d . . . . .
H16A H 0.556751 0.829344 0.674217 0.035 Uiso 1 1 calc GR . . . .
H16B H 0.520683 0.834643 0.721119 0.035 Uiso 1 1 calc GR . . . .
H16C H 0.475276 0.754387 0.693026 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.74634(16) 0.79795(12) 0.71978(6) 0.0236(4) Uani 1 1 d . . . . .
H15A H 0.809034 0.761598 0.729932 0.035 Uiso 1 1 calc GR . . . .
H15B H 0.725103 0.842530 0.740415 0.035 Uiso 1 1 calc GR . . . .
H15C H 0.769048 0.829015 0.694752 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.54600(16) 0.47164(13) 0.55133(6) 0.0238(4) Uani 1 1 d . . . . .
H24A H 0.515409 0.523938 0.536861 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.582250 0.431065 0.531791 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.601251 0.491936 0.571446 0.036 Uiso 1 1 calc GR . . . .
C17 C 0.24206(15) 0.45815(13) 0.63218(5) 0.0209(4) Uani 1 1 d . . . . .
C11 C 0.91165(15) 0.65740(13) 0.65958(6) 0.0249(4) Uani 1 1 d . . . . .
H11A H 0.909718 0.677305 0.631118 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.981540 0.624511 0.664695 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.907782 0.710019 0.677572 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.39073(16) 0.76687(12) 0.51349(5) 0.0220(4) Uani 1 1 d . . . . .
H7 H 0.322186 0.741083 0.504480 0.026 Uiso 1 1 calc R . . . .
C14 C 0.61317(17) 0.68304(12) 0.75045(5) 0.0251(4) Uani 1 1 d . . . . .
H14A H 0.548032 0.644339 0.745368 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.595201 0.726256 0.772065 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.677009 0.645849 0.758889 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.36563(16) 0.38010(13) 0.54134(6) 0.0242(4) Uani 1 1 d . . . . .
H23A H 0.309817 0.342532 0.555211 0.036 Uiso 1 1 calc GR . . . .
H23B H 0.407507 0.343276 0.521768 0.036 Uiso 1 1 calc GR . . . .
H23C H 0.327608 0.429209 0.526919 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.80655(16) 0.52007(12) 0.63399(6) 0.0253(4) Uani 1 1 d . . . . .
H10A H 0.747038 0.476426 0.639927 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.879057 0.488984 0.633117 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.792020 0.548616 0.607591 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.82480(16) 0.54799(12) 0.71053(6) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.837188 0.594299 0.731346 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.889734 0.507536 0.709551 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.757388 0.513293 0.717322 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.14226(15) 0.46041(15) 0.60074(6) 0.0275(4) Uani 1 1 d . . . . .
H18A H 0.123157 0.523145 0.594469 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.076782 0.430119 0.612510 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.164748 0.429389 0.575679 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.44204(18) 0.83921(13) 0.49173(6) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.406506 0.862029 0.467986 0.033 Uiso 1 1 calc R . . . .
C5 C 0.54443(18) 0.87769(13) 0.50466(6) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.576554 0.925558 0.489415 0.033 Uiso 1 1 calc R . . . .
C22 C 0.50338(17) 0.34093(12) 0.59785(6) 0.0268(4) Uani 1 1 d . . . . .
H22A H 0.551083 0.365308 0.619531 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.548956 0.304223 0.579354 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.444304 0.303497 0.609893 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.21106(16) 0.52048(16) 0.66897(6) 0.0315(5) Uani 1 1 d . . . . .
H20A H 0.267325 0.513571 0.690516 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.137122 0.503511 0.679531 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.209338 0.583398 0.659897 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.25542(18) 0.35905(14) 0.64814(6) 0.0324(5) Uani 1 1 d . . . . .
H19A H 0.262504 0.317879 0.624934 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.189378 0.342520 0.664277 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.322734 0.354839 0.665179 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.50406(17) 0.65742(13) 0.60820(6) 0.0168(4) Uani 1 1 d . . . . .
B2 B 0.51454(18) 0.46921(14) 0.70450(6) 0.0198(4) Uani 1 1 d . . . . .
H2C H 0.4598(19) 0.5392(15) 0.7009(7) 0.033(6) Uiso 1 1 d . . . . .
H2D H 0.5684(19) 0.4650(15) 0.6725(7) 0.031(6) Uiso 1 1 d . . . . .
H2E H 0.5718(18) 0.4747(14) 0.7320(6) 0.027(5) Uiso 1 1 d . . . . .
H2F H 0.4578(19) 0.4089(15) 0.7053(7) 0.031(6) Uiso 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 P1 2.2264(5) . ?
Ni1 P2 2.2330(5) . ?
Ni1 B1 1.9179(19) . ?
Ni1 B2 2.2224(19) . ?
Ni1 H2C 1.78(2) . ?
Ni1 H2D 1.73(2) . ?
P1 C13 1.8853(17) . ?
P1 C1 1.8762(16) . ?
P1 C9 1.8842(17) . ?
P2 C21 1.8892(17) . ?
P2 C2 1.8745(17) . ?
P2 C17 1.8883(18) . ?
N2 C8 1.392(2) . ?
N2 C2 1.440(2) . ?
N2 B1 1.435(2) . ?
N1 C3 1.391(2) . ?
N1 C1 1.444(2) . ?
N1 B1 1.430(2) . ?
C13 C16 1.539(2) . ?
C13 C15 1.533(2) . ?
C13 C14 1.532(2) . ?
C8 C3 1.420(2) . ?
C8 C7 1.385(2) . ?
C3 C4 1.383(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C21 C24 1.534(2) . ?
C21 C23 1.535(2) . ?
C21 C22 1.536(2) . ?
C9 C11 1.537(2) . ?
C9 C10 1.536(2) . ?
C9 C12 1.529(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.401(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C17 C18 1.543(2) . ?
C17 C20 1.533(2) . ?
C17 C19 1.537(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.398(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
B2 H2C 1.21(2) . ?
B2 H2D 1.21(2) . ?
B2 H2E 1.11(2) . ?
B2 H2F 1.10(2) . ?

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
P1 Ni1 P2 155.47(2) . . ?
P1 Ni1 H2C 103.3(7) . . ?
P1 Ni1 H2D 97.4(7) . . ?
P2 Ni1 H2C 100.2(7) . . ?
P2 Ni1 H2D 98.6(7) . . ?
B1 Ni1 P1 78.86(6) . . ?
B1 Ni1 P2 78.63(6) . . ?
B1 Ni1 B2 173.30(8) . . ?
B1 Ni1 H2C 140.5(7) . . ?
B1 Ni1 H2D 154.0(7) . . ?
B2 Ni1 P1 102.15(5) . . ?
B2 Ni1 P2 101.35(5) . . ?
B2 Ni1 H2C 32.8(7) . . ?
B2 Ni1 H2D 32.7(7) . . ?
H2C Ni1 H2D 65.5(10) . . ?
C13 P1 Ni1 114.21(6) . . ?
C1 P1 Ni1 108.74(5) . . ?
C1 P1 C13 102.42(7) . . ?
C1 P1 C9 101.54(8) . . ?
C9 P1 Ni1 115.88(5) . . ?
C9 P1 C13 112.24(8) . . ?
C21 P2 Ni1 108.90(6) . . ?
C2 P2 Ni1 108.12(5) . . ?
C2 P2 C21 102.99(8) . . ?
C2 P2 C17 101.67(8) . . ?
C17 P2 Ni1 122.30(6) . . ?
C17 P2 C21 110.88(8) . . ?
C8 N2 C2 129.56(14) . . ?
C8 N2 B1 110.16(14) . . ?
B1 N2 C2 119.78(14) . . ?
C3 N1 C1 129.02(14) . . ?
C3 N1 B1 110.33(14) . . ?
B1 N1 C1 119.93(13) . . ?
C16 C13 P1 105.29(11) . . ?
C15 C13 P1 114.19(12) . . ?
C15 C13 C16 109.75(13) . . ?
C14 C13 P1 111.66(11) . . ?
C14 C13 C16 107.31(15) . . ?
C14 C13 C15 108.40(14) . . ?
N2 C8 C3 107.59(14) . . ?
C7 C8 N2 131.81(17) . . ?
C7 C8 C3 120.60(16) . . ?
N1 C3 C8 107.63(14) . . ?
C4 C3 N1 131.34(17) . . ?
C4 C3 C8 121.03(16) . . ?
P1 C1 H1A 111.3 . . ?
P1 C1 H1B 111.3 . . ?
N1 C1 P1 102.34(10) . . ?
N1 C1 H1A 111.3 . . ?
N1 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C24 C21 P2 106.80(11) . . ?
C24 C21 C23 109.87(14) . . ?
C24 C21 C22 107.08(15) . . ?
C23 C21 P2 113.99(12) . . ?
C23 C21 C22 108.55(14) . . ?
C22 C21 P2 110.32(12) . . ?
C11 C9 P1 113.58(11) . . ?
C10 C9 P1 106.05(12) . . ?
C10 C9 C11 107.82(15) . . ?
C12 C9 P1 110.60(12) . . ?
C12 C9 C11 109.14(14) . . ?
C12 C9 C10 109.52(14) . . ?
P2 C2 H2A 111.3 . . ?
P2 C2 H2B 111.3 . . ?
N2 C2 P2 102.39(11) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.90(18) . . ?
C5 C4 H4 121.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C17 P2 113.28(12) . . ?
C20 C17 P2 105.81(12) . . ?
C20 C17 C18 108.33(15) . . ?
C20 C17 C19 108.67(16) . . ?
C19 C17 P2 112.18(13) . . ?
C19 C17 C18 108.39(15) . . ?
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 . . ?
C8 C7 H7 121.1 . . ?
C8 C7 C6 117.86(18) . . ?
C6 C7 H7 121.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.59(17) . . ?
C5 C6 H6 119.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.01(17) . . ?
C6 C5 H5 119.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 B1 Ni1 127.62(13) . . ?
N1 B1 Ni1 127.97(14) . . ?
N1 B1 N2 104.25(14) . . ?
Ni1 B2 H2C 52.9(10) . . ?
Ni1 B2 H2D 50.8(10) . . ?
Ni1 B2 H2E 124.5(11) . . ?
Ni1 B2 H2F 121.8(11) . . ?
H2C B2 H2D 103.7(15) . . ?
H2C B2 H2E 109.5(15) . . ?
H2C B2 H2F 110.7(16) . . ?
H2D B2 H2E 111.7(15) . . ?
H2D B2 H2F 107.1(15) . . ?
H2E B2 H2F 113.7(15) . . ?

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 P1 C13 C16 -58.01(12) . . . . ?
Ni1 P1 C13 C15 -178.46(10) . . . . ?
Ni1 P1 C13 C14 58.13(13) . . . . ?
Ni1 P1 C1 N1 14.97(12) . . . . ?
Ni1 P1 C9 C11 155.42(11) . . . . ?
Ni1 P1 C9 C10 37.19(13) . . . . ?
Ni1 P1 C9 C12 -81.47(12) . . . . ?
Ni1 P2 C21 C24 -53.46(12) . . . . ?
Ni1 P2 C21 C23 -174.99(11) . . . . ?
Ni1 P2 C21 C22 62.58(13) . . . . ?
Ni1 P2 C2 N2 18.37(12) . . . . ?
Ni1 P2 C17 C18 154.18(11) . . . . ?
Ni1 P2 C17 C20 35.64(15) . . . . ?
Ni1 P2 C17 C19 -82.71(13) . . . . ?
N2 C8 C3 N1 -0.65(18) . . . . ?
N2 C8 C3 C4 179.60(15) . . . . ?
N2 C8 C7 C6 -179.73(17) . . . . ?
N1 C3 C4 C5 -179.60(17) . . . . ?
C13 P1 C1 N1 -106.24(11) . . . . ?
C13 P1 C9 C11 -70.89(14) . . . . ?
C13 P1 C9 C10 170.88(11) . . . . ?
C13 P1 C9 C12 52.22(14) . . . . ?
C8 N2 C2 P2 158.72(14) . . . . ?
C8 N2 B1 Ni1 -173.67(13) . . . . ?
C8 N2 B1 N1 1.87(19) . . . . ?
C8 C3 C4 C5 0.1(2) . . . . ?
C8 C7 C6 C5 0.5(3) . . . . ?
C3 N1 C1 P1 179.28(14) . . . . ?
C3 N1 B1 Ni1 173.23(13) . . . . ?
C3 N1 B1 N2 -2.29(19) . . . . ?
C3 C8 C7 C6 -0.3(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C1 P1 C13 C16 59.36(12) . . . . ?
C1 P1 C13 C15 -61.09(13) . . . . ?
C1 P1 C13 C14 175.50(13) . . . . ?
C1 P1 C9 C11 37.81(14) . . . . ?
C1 P1 C9 C10 -80.42(12) . . . . ?
C1 P1 C9 C12 160.91(12) . . . . ?
C1 N1 C3 C8 171.97(15) . . . . ?
C1 N1 C3 C4 -8.3(3) . . . . ?
C1 N1 B1 Ni1 2.1(2) . . . . ?
C1 N1 B1 N2 -173.41(14) . . . . ?
C21 P2 C2 N2 -96.80(12) . . . . ?
C21 P2 C17 C18 -75.17(15) . . . . ?
C21 P2 C17 C20 166.29(12) . . . . ?
C21 P2 C17 C19 47.94(15) . . . . ?
C9 P1 C13 C16 167.49(11) . . . . ?
C9 P1 C13 C15 47.04(14) . . . . ?
C9 P1 C13 C14 -76.37(14) . . . . ?
C9 P1 C1 N1 137.63(11) . . . . ?
C2 P2 C21 C24 61.15(13) . . . . ?
C2 P2 C21 C23 -60.38(14) . . . . ?
C2 P2 C21 C22 177.19(12) . . . . ?
C2 P2 C17 C18 33.76(15) . . . . ?
C2 P2 C17 C20 -84.78(14) . . . . ?
C2 P2 C17 C19 156.87(13) . . . . ?
C2 N2 C8 C3 -172.49(16) . . . . ?
C2 N2 C8 C7 7.0(3) . . . . ?
C2 N2 B1 Ni1 -1.0(2) . . . . ?
C2 N2 B1 N1 174.49(14) . . . . ?
C17 P2 C21 C24 169.22(11) . . . . ?
C17 P2 C21 C23 47.69(15) . . . . ?
C17 P2 C21 C22 -74.74(14) . . . . ?
C17 P2 C2 N2 148.30(11) . . . . ?
C7 C8 C3 N1 179.83(14) . . . . ?
C7 C8 C3 C4 0.1(2) . . . . ?
C7 C6 C5 C4 -0.3(3) . . . . ?
B1 N2 C8 C3 -0.80(18) . . . . ?
B1 N2 C8 C7 178.65(18) . . . . ?
B1 N2 C2 P2 -12.29(18) . . . . ?
B1 N1 C3 C8 1.88(19) . . . . ?
B1 N1 C3 C4 -178.41(18) . . . . ?
B1 N1 C1 P1 -11.45(18) . . . . ?

_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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.606
