# Electronic Supplementary Material (ESI) for Chemical Science.
# 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).
# 
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# 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 
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data_007c-18066
_database_code_depnum_ccdc_archive 'CCDC 2107492'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_vrf_PLAT910_007c-18066          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: Obtaining complete data coverage of the two twin 
components proved difficult. However, there the hemisphere
of data collected provided a data to parameter ratio of 32, which 
was used to build the model reported here.
;

_vrf_PLAT911_007c-18066          
;
PROBLEM:
RESPONSE: The crystal was destroyed before additional reflecti0ons
could be collected. See response to PLAT910.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.67 H59 B N2 Ni P2'
_chemical_formula_weight         635.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   23.1838(12)
_cell_length_b                   26.0619(11)
_cell_length_c                   17.5360(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.639(5)
_cell_angle_gamma                90
_cell_volume                     10377.6(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    11558
_cell_measurement_theta_min      3.2350
_cell_measurement_theta_max      24.9800

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.31a (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8
_diffrn_reflns_number            36095
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         25.204
_diffrn_reflns_theta_full        25.204
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             36095
_reflns_number_gt                23932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 This data was refined as a 2-component twin. The fractional volume contribution 
 of the minor twin component was freely refined to a converged value of 0.3485(18). 
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The hydrogen atoms were first found in the difference map, then generated 
 geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
 angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
 = 1.5 times Ueq(C) for CH3 groups.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1826P)²+55.8112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36095
_refine_ls_number_parameters     1105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.3333
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.95739(5) 0.71534(4) 0.81604(6) 0.0180(3) Uani 1 1 d . . . . .
P1 P 0.99454(10) 0.75459(8) 0.92230(13) 0.0184(5) Uani 1 1 d . . . . .
P2 P 0.90952(10) 0.65844(9) 0.74107(13) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.9295(3) 0.6858(3) 0.9715(4) 0.0214(17) Uani 1 1 d . . . . .
N2 N 0.8845(3) 0.6330(3) 0.8736(4) 0.0214(16) Uani 1 1 d . . . . .
C1 C 0.9922(5) 0.7565(4) 0.7388(5) 0.031(2) Uani 1 1 d . . . . .
H1A H 0.9796 0.7923 0.7399 0.046 Uiso 1 1 calc R U . . .
H1B H 0.9786 0.7424 0.6865 0.046 Uiso 1 1 calc R U . . .
H1C H 1.0352 0.7547 0.7527 0.046 Uiso 1 1 calc R U . . .
B2 B 0.9231(4) 0.6759(4) 0.8886(6) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.8958(4) 0.6504(3) 1.0033(6) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.8874(4) 0.6444(4) 1.0778(6) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.9059 0.6664 1.1186 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8505(5) 0.6045(4) 1.0916(6) 0.039(3) Uani 1 1 d . . . . .
H5 H 0.8428 0.6005 1.1425 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8245(5) 0.5704(4) 1.0336(6) 0.037(3) Uani 1 1 d . . . . .
H6 H 0.8009 0.5430 1.0456 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8332(4) 0.5768(4) 0.9576(6) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.8152 0.5540 0.9174 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8684(4) 0.6166(4) 0.9415(5) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.9701(4) 0.7250(4) 1.0081(5) 0.024(2) Uani 1 1 d . . . . .
H9A H 1.0037 0.7098 1.0451 0.029 Uiso 1 1 calc R U . . .
H9B H 0.9501 0.7504 1.0358 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8637(4) 0.6166(3) 0.7925(5) 0.0224(19) Uani 1 1 d . . . . .
H10A H 0.8211 0.6235 0.7746 0.027 Uiso 1 1 calc R U . . .
H10B H 0.8715 0.5798 0.7855 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0756(4) 0.7507(3) 0.9460(5) 0.023(2) Uani 1 1 d . . . . .
H11 H 1.0897 0.7690 0.9031 0.027 Uiso 1 1 calc R U . . .
C12 C 1.0945(4) 0.6942(3) 0.9418(5) 0.024(2) Uani 1 1 d . . . . .
H12A H 1.0789 0.6741 0.9810 0.029 Uiso 1 1 calc R U . . .
H12B H 1.0770 0.6803 0.8898 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1613(4) 0.6877(4) 0.9562(6) 0.029(2) Uani 1 1 d . . . . .
H13A H 1.1763 0.7023 0.9118 0.035 Uiso 1 1 calc R U . . .
H13B H 1.1711 0.6507 0.9596 0.035 Uiso 1 1 calc R U . . .
C14 C 1.1917(4) 0.7145(4) 1.0316(6) 0.031(2) Uani 1 1 d . . . . .
H14A H 1.1811 0.6967 1.0768 0.038 Uiso 1 1 calc R U . . .
H14B H 1.2350 0.7122 1.0368 0.038 Uiso 1 1 calc R U . . .
C15 C 1.1736(4) 0.7704(4) 1.0318(6) 0.030(2) Uani 1 1 d . . . . .
H15A H 1.1868 0.7885 0.9888 0.036 Uiso 1 1 calc R U . . .
H15B H 1.1934 0.7865 1.0814 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1070(4) 0.7765(4) 1.0225(5) 0.024(2) Uani 1 1 d . . . . .
H16A H 1.0967 0.8133 1.0216 0.029 Uiso 1 1 calc R U . . .
H16B H 1.0938 0.7604 1.0672 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9749(4) 0.8225(3) 0.9328(5) 0.021(2) Uani 1 1 d . . . . .
H17 H 0.9898 0.8325 0.9883 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0026(4) 0.8593(4) 0.8819(6) 0.028(2) Uani 1 1 d . . . . .
H18A H 1.0460 0.8559 0.8953 0.033 Uiso 1 1 calc R U . . .
H18B H 0.9893 0.8498 0.8265 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9857(5) 0.9149(4) 0.8933(6) 0.033(2) Uani 1 1 d . . . . .
H19A H 1.0021 0.9256 0.9475 0.040 Uiso 1 1 calc R U . . .
H19B H 1.0027 0.9373 0.8579 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9193(6) 0.9212(5) 0.8767(7) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.9030 0.9128 0.8215 0.061 Uiso 1 1 calc R U . . .
H20B H 0.9091 0.9572 0.8858 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8921(5) 0.8855(4) 0.9297(6) 0.039(3) Uani 1 1 d . . . . .
H21A H 0.8487 0.8896 0.9184 0.046 Uiso 1 1 calc R U . . .
H21B H 0.9071 0.8948 0.9849 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9083(4) 0.8285(4) 0.9156(5) 0.028(2) Uani 1 1 d . . . . .
H22A H 0.8910 0.8055 0.9499 0.034 Uiso 1 1 calc R U . . .
H22B H 0.8921 0.8188 0.8609 0.034 Uiso 1 1 calc R U . . .
C23 C 0.9550(4) 0.6094(3) 0.7054(5) 0.0211(19) Uani 1 1 d . . . . .
H23 H 0.9280 0.5828 0.6765 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9910(4) 0.6326(4) 0.6488(6) 0.026(2) Uani 1 1 d . . . . .
H24A H 0.9638 0.6464 0.6025 0.031 Uiso 1 1 calc R U . . .
H24B H 1.0152 0.6614 0.6747 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0307(4) 0.5930(4) 0.6235(6) 0.031(2) Uani 1 1 d . . . . .
H25A H 1.0551 0.6094 0.5902 0.038 Uiso 1 1 calc R U . . .
H25B H 1.0063 0.5662 0.5922 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0707(4) 0.5680(4) 0.6936(7) 0.034(2) Uani 1 1 d . . . . .
H26A H 1.0956 0.5418 0.6752 0.041 Uiso 1 1 calc R U . . .
H26B H 1.0971 0.5944 0.7227 0.041 Uiso 1 1 calc R U . . .
C27 C 1.0358(5) 0.5435(4) 0.7466(6) 0.032(2) Uani 1 1 d . . . . .
H27A H 1.0629 0.5290 0.7926 0.039 Uiso 1 1 calc R U . . .
H27B H 1.0119 0.5151 0.7191 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9953(4) 0.5833(4) 0.7732(5) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.9710 0.5662 0.8062 0.034 Uiso 1 1 calc R U . . .
H28B H 1.0197 0.6096 0.8054 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8566(4) 0.6849(3) 0.6575(5) 0.0186(18) Uani 1 1 d . . . . .
H29 H 0.8802 0.7037 0.6245 0.022 Uiso 1 1 calc R U . . .
C30 C 0.8185(4) 0.6449(4) 0.6039(5) 0.027(2) Uani 1 1 d . . . . .
H30A H 0.8442 0.6216 0.5810 0.032 Uiso 1 1 calc R U . . .
H30B H 0.7959 0.6239 0.6347 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7759(4) 0.6731(4) 0.5385(5) 0.030(2) Uani 1 1 d . . . . .
H31A H 0.7990 0.6914 0.5054 0.036 Uiso 1 1 calc R U . . .
H31B H 0.7508 0.6475 0.5056 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7371(4) 0.7109(4) 0.5692(6) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.7118 0.6924 0.5993 0.038 Uiso 1 1 calc R U . . .
H32B H 0.7112 0.7283 0.5250 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7746(4) 0.7511(4) 0.6218(6) 0.029(2) Uani 1 1 d . . . . .
H33A H 0.7965 0.7722 0.5902 0.035 Uiso 1 1 calc R U . . .
H33B H 0.7485 0.7742 0.6442 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8183(4) 0.7249(4) 0.6878(6) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.8441 0.7513 0.7178 0.033 Uiso 1 1 calc R U . . .
H34B H 0.7961 0.7080 0.7235 0.033 Uiso 1 1 calc R U . . .
Ni2 Ni 0.53442(5) 0.71145(4) 0.65812(6) 0.0179(3) Uani 1 1 d . . . . .
P3 P 0.57999(10) 0.65238(9) 0.73194(13) 0.0194(5) Uani 1 1 d . . . . .
P4 P 0.50462(10) 0.75588(8) 0.55473(13) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.6100(3) 0.6315(3) 0.5999(4) 0.0198(16) Uani 1 1 d . . . . .
N4 N 0.5692(3) 0.6870(3) 0.5052(4) 0.0201(16) Uani 1 1 d . . . . .
C35 C 0.4931(4) 0.7481(3) 0.7336(5) 0.027(2) Uani 1 1 d . . . . .
H35A H 0.5039 0.7845 0.7359 0.041 Uiso 1 1 calc R U . . .
H35B H 0.5051 0.7329 0.7855 0.041 Uiso 1 1 calc R U . . .
H35C H 0.4504 0.7447 0.7161 0.041 Uiso 1 1 calc R U . . .
B36 B 0.5730(4) 0.6755(4) 0.5860(5) 0.0163(19) Uani 1 1 d . . . . .
C37 C 0.6268(4) 0.6159(4) 0.5315(5) 0.023(2) Uani 1 1 d . . . . .
C38 C 0.6602(4) 0.5748(4) 0.5151(6) 0.026(2) Uani 1 1 d . . . . .
H38 H 0.6766 0.5510 0.5546 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6689(5) 0.5692(4) 0.4406(6) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.6924 0.5416 0.4286 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6439(5) 0.6033(4) 0.3823(6) 0.033(2) Uani 1 1 d . . . . .
H40 H 0.6499 0.5980 0.3308 0.039 Uiso 1 1 calc R U . . .
C41 C 0.6102(4) 0.6453(4) 0.3974(6) 0.027(2) Uani 1 1 d . . . . .
H41 H 0.5941 0.6688 0.3574 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6013(4) 0.6512(3) 0.4716(5) 0.0210(19) Uani 1 1 d . . . . .
C43 C 0.6236(4) 0.6091(4) 0.6774(6) 0.027(2) Uani 1 1 d . . . . .
H43A H 0.6663 0.6106 0.6999 0.033 Uiso 1 1 calc R U . . .
H43B H 0.6100 0.5731 0.6770 0.033 Uiso 1 1 calc R U . . .
C44 C 0.5298(4) 0.7270(3) 0.4684(5) 0.0225(19) Uani 1 1 d . . . . .
H44A H 0.4963 0.7126 0.4302 0.027 Uiso 1 1 calc R U . . .
H44B H 0.5507 0.7525 0.4421 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5348(4) 0.6051(3) 0.7716(5) 0.0227(19) Uani 1 1 d . . . . .
H45 H 0.5598 0.5743 0.7892 0.027 Uiso 1 1 calc R U . . .
C46 C 0.5094(4) 0.6245(4) 0.8397(6) 0.031(2) Uani 1 1 d . . . . .
H46A H 0.4866 0.6562 0.8243 0.037 Uiso 1 1 calc R U . . .
H46B H 0.5419 0.6329 0.8838 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4690(4) 0.5836(4) 0.8656(6) 0.034(2) Uani 1 1 d . . . . .
H47A H 0.4926 0.5528 0.8850 0.041 Uiso 1 1 calc R U . . .
H47B H 0.4518 0.5974 0.9086 0.041 Uiso 1 1 calc R U . . .
C48 C 0.4192(5) 0.5684(5) 0.7970(7) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.3942 0.5418 0.8144 0.048 Uiso 1 1 calc R U . . .
H48B H 0.3942 0.5987 0.7798 0.048 Uiso 1 1 calc R U . . .
C49 C 0.4436(6) 0.5480(5) 0.7296(7) 0.045(3) Uani 1 1 d . . . . .
H49A H 0.4108 0.5392 0.6860 0.054 Uiso 1 1 calc R U . . .
H49B H 0.4666 0.5164 0.7456 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4834(5) 0.5883(4) 0.7024(6) 0.039(3) Uani 1 1 d . . . . .
H50A H 0.4597 0.6187 0.6821 0.047 Uiso 1 1 calc R U . . .
H50B H 0.5005 0.5739 0.6596 0.047 Uiso 1 1 calc R U . . .
C51 C 0.6346(4) 0.6786(4) 0.8140(5) 0.025(2) Uani 1 1 d . . . . .
H51 H 0.6121 0.6976 0.8480 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6735(4) 0.6389(3) 0.8664(5) 0.026(2) Uani 1 1 d . . . . .
H52A H 0.6964 0.6187 0.8351 0.031 Uiso 1 1 calc R U . . .
H52B H 0.6483 0.6150 0.8892 0.031 Uiso 1 1 calc R U . . .
C53 C 0.7158(4) 0.6675(4) 0.9322(6) 0.033(2) Uani 1 1 d . . . . .
H53A H 0.6927 0.6861 0.9651 0.040 Uiso 1 1 calc R U . . .
H53B H 0.7412 0.6423 0.9655 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7543(4) 0.7055(4) 0.8988(6) 0.031(2) Uani 1 1 d . . . . .
H54A H 0.7796 0.6864 0.8694 0.038 Uiso 1 1 calc R U . . .
H54B H 0.7803 0.7237 0.9421 0.038 Uiso 1 1 calc R U . . .
C55 C 0.7174(4) 0.7450(4) 0.8447(6) 0.030(2) Uani 1 1 d . . . . .
H55A H 0.6968 0.7678 0.8757 0.036 Uiso 1 1 calc R U . . .
H55B H 0.7436 0.7664 0.8199 0.036 Uiso 1 1 calc R U . . .
C56 C 0.6720(4) 0.7182(4) 0.7817(5) 0.026(2) Uani 1 1 d . . . . .
H56A H 0.6457 0.7445 0.7523 0.031 Uiso 1 1 calc R U . . .
H56B H 0.6929 0.7010 0.7449 0.031 Uiso 1 1 calc R U . . .
C57 C 0.4234(4) 0.7600(3) 0.5258(5) 0.024(2) Uani 1 1 d . . . . .
H57 H 0.4095 0.7806 0.5668 0.029 Uiso 1 1 calc R U . . .
C58 C 0.3990(4) 0.7051(4) 0.5297(6) 0.029(2) Uani 1 1 d . . . . .
H58A H 0.4147 0.6828 0.4929 0.035 Uiso 1 1 calc R U . . .
H58B H 0.4127 0.6912 0.5828 0.035 Uiso 1 1 calc R U . . .
C59 C 0.3318(4) 0.7040(4) 0.5095(6) 0.033(2) Uani 1 1 d . . . . .
H59A H 0.3160 0.7215 0.5510 0.040 Uiso 1 1 calc R U . . .
H59B H 0.3181 0.6679 0.5067 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3084(4) 0.7311(4) 0.4298(6) 0.033(2) Uani 1 1 d . . . . .
H60A H 0.3207 0.7114 0.3876 0.040 Uiso 1 1 calc R U . . .
H60B H 0.2648 0.7318 0.4193 0.040 Uiso 1 1 calc R U . . .
C61 C 0.3314(4) 0.7853(4) 0.4298(5) 0.030(2) Uani 1 1 d . . . . .
H61A H 0.3168 0.8058 0.4695 0.036 Uiso 1 1 calc R U . . .
H61B H 0.3166 0.8012 0.3783 0.036 Uiso 1 1 calc R U . . .
C62 C 0.3984(4) 0.7856(4) 0.4474(6) 0.028(2) Uani 1 1 d . . . . .
H62A H 0.4126 0.8215 0.4483 0.034 Uiso 1 1 calc R U . . .
H62B H 0.4128 0.7672 0.4055 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5344(4) 0.8220(3) 0.5539(5) 0.0208(19) Uani 1 1 d . . . . .
H63 H 0.5231 0.8360 0.4999 0.025 Uiso 1 1 calc R U . . .
C64 C 0.6018(4) 0.8190(3) 0.5766(6) 0.026(2) Uani 1 1 d . . . . .
H64A H 0.6168 0.7973 0.5386 0.031 Uiso 1 1 calc R U . . .
H64B H 0.6134 0.8029 0.6285 0.031 Uiso 1 1 calc R U . . .
C65 C 0.6300(5) 0.8731(4) 0.5784(6) 0.033(2) Uani 1 1 d . . . . .
H65A H 0.6733 0.8703 0.5945 0.039 Uiso 1 1 calc R U . . .
H65B H 0.6208 0.8884 0.5256 0.039 Uiso 1 1 calc R U . . .
C66 C 0.6067(5) 0.9071(4) 0.6343(6) 0.036(3) Uani 1 1 d . . . . .
H66A H 0.6245 0.9417 0.6343 0.043 Uiso 1 1 calc R U . . .
H66B H 0.6182 0.8929 0.6876 0.043 Uiso 1 1 calc R U . . .
C67 C 0.5394(5) 0.9116(4) 0.6121(6) 0.038(3) Uani 1 1 d . . . . .
H67A H 0.5281 0.9278 0.5602 0.045 Uiso 1 1 calc R U . . .
H67B H 0.5252 0.9337 0.6503 0.045 Uiso 1 1 calc R U . . .
C68 C 0.5102(4) 0.8584(4) 0.6103(6) 0.029(2) Uani 1 1 d . . . . .
H68A H 0.4670 0.8619 0.5930 0.034 Uiso 1 1 calc R U . . .
H68B H 0.5182 0.8435 0.6633 0.034 Uiso 1 1 calc R U . . .
Ni3 Ni 0.25218(4) 0.57716(4) 0.24337(6) 0.0164(3) Uani 1 1 d . . . . .
P5 P 0.34101(10) 0.59313(8) 0.23364(13) 0.0173(5) Uani 1 1 d . . . . .
P6 P 0.16349(10) 0.59147(8) 0.25461(13) 0.0182(5) Uani 1 1 d . . . . .
N5 N 0.2971(3) 0.6853(3) 0.2322(4) 0.0194(16) Uani 1 1 d . . . . .
N6 N 0.2021(3) 0.6842(3) 0.2435(4) 0.0200(16) Uani 1 1 d . . . . .
C69 C 0.2548(4) 0.5001(4) 0.2474(6) 0.032(3) Uani 1 1 d . . . . .
H69A H 0.2810 0.4875 0.2142 0.048 Uiso 1 1 calc R U . . .
H69B H 0.2151 0.4864 0.2288 0.048 Uiso 1 1 calc R U . . .
H69C H 0.2695 0.4889 0.3011 0.048 Uiso 1 1 calc R U . . .
B70 B 0.2511(4) 0.6507(4) 0.2392(6) 0.024(2) Uani 1 1 d . . . . .
C71 C 0.2782(4) 0.7359(3) 0.2299(5) 0.0198(19) Uani 1 1 d . . . . .
C72 C 0.3063(4) 0.7825(3) 0.2188(6) 0.027(2) Uani 1 1 d . . . . .
H72 H 0.3459 0.7832 0.2121 0.032 Uiso 1 1 calc R U . . .
C73 C 0.2739(5) 0.8278(4) 0.2180(6) 0.036(2) Uani 1 1 d . . . . .
H73 H 0.2920 0.8598 0.2120 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2159(5) 0.8266(3) 0.2258(6) 0.031(2) Uani 1 1 d . . . . .
H74 H 0.1950 0.8581 0.2240 0.038 Uiso 1 1 calc R U . . .
C75 C 0.1864(4) 0.7806(4) 0.2363(5) 0.028(2) Uani 1 1 d . . . . .
H75 H 0.1466 0.7806 0.2426 0.033 Uiso 1 1 calc R U . . .
C76 C 0.2183(4) 0.7352(3) 0.2369(5) 0.0215(19) Uani 1 1 d . . . . .
C77 C 0.3563(4) 0.6646(3) 0.2342(5) 0.0201(18) Uani 1 1 d . . . . .
H77A H 0.3843 0.6751 0.2820 0.024 Uiso 1 1 calc R U . . .
H77B H 0.3717 0.6752 0.1879 0.024 Uiso 1 1 calc R U . . .
C78 C 0.1453(4) 0.6624(3) 0.2482(5) 0.0211(19) Uani 1 1 d . . . . .
H78A H 0.1151 0.6705 0.2013 0.025 Uiso 1 1 calc R U . . .
H78B H 0.1317 0.6746 0.2951 0.025 Uiso 1 1 calc R U . . .
C79 C 0.3659(4) 0.5733(3) 0.1448(5) 0.0208(19) Uani 1 1 d . . . . .
H79 H 0.4051 0.5897 0.1459 0.025 Uiso 1 1 calc R U . . .
C80 C 0.3737(5) 0.5156(4) 0.1381(6) 0.028(2) Uani 1 1 d . . . . .
H80A H 0.3361 0.4982 0.1400 0.033 Uiso 1 1 calc R U . . .
H80B H 0.4036 0.5034 0.1829 0.033 Uiso 1 1 calc R U . . .
C81 C 0.3930(5) 0.5011(4) 0.0619(6) 0.036(3) Uani 1 1 d . . . . .
H81A H 0.4329 0.5151 0.0627 0.044 Uiso 1 1 calc R U . . .
H81B H 0.3952 0.4633 0.0580 0.044 Uiso 1 1 calc R U . . .
C82 C 0.3509(6) 0.5217(4) -0.0079(6) 0.039(3) Uani 1 1 d . . . . .
H82A H 0.3124 0.5042 -0.0127 0.047 Uiso 1 1 calc R U . . .
H82B H 0.3663 0.5142 -0.0555 0.047 Uiso 1 1 calc R U . . .
C83 C 0.3423(6) 0.5797(4) -0.0013(6) 0.040(3) Uani 1 1 d . . . . .
H83A H 0.3798 0.5974 -0.0030 0.048 Uiso 1 1 calc R U . . .
H83B H 0.3123 0.5916 -0.0462 0.048 Uiso 1 1 calc R U . . .
C84 C 0.3232(4) 0.5933(4) 0.0726(5) 0.027(2) Uani 1 1 d . . . . .
H84A H 0.2836 0.5787 0.0715 0.032 Uiso 1 1 calc R U . . .
H84B H 0.3203 0.6311 0.0762 0.032 Uiso 1 1 calc R U . . .
C85 C 0.3944(4) 0.5664(3) 0.3154(5) 0.0199(19) Uani 1 1 d . . . . .
H85 H 0.3896 0.5282 0.3120 0.024 Uiso 1 1 calc R U . . .
C86 C 0.3765(4) 0.5831(4) 0.3925(5) 0.0228(19) Uani 1 1 d . . . . .
H86A H 0.3793 0.6209 0.3974 0.027 Uiso 1 1 calc R U . . .
H86B H 0.3350 0.5732 0.3909 0.027 Uiso 1 1 calc R U . . .
C87 C 0.4159(4) 0.5583(4) 0.4634(6) 0.027(2) Uani 1 1 d . . . . .
H87A H 0.4053 0.5719 0.5114 0.032 Uiso 1 1 calc R U . . .
H87B H 0.4090 0.5208 0.4620 0.032 Uiso 1 1 calc R U . . .
C88 C 0.4809(4) 0.5687(4) 0.4656(6) 0.032(2) Uani 1 1 d . . . . .
H88A H 0.4888 0.6059 0.4729 0.039 Uiso 1 1 calc R U . . .
H88B H 0.5051 0.5503 0.5103 0.039 Uiso 1 1 calc R U . . .
C89 C 0.4982(4) 0.5514(4) 0.3916(6) 0.028(2) Uani 1 1 d . . . . .
H89A H 0.4938 0.5136 0.3868 0.033 Uiso 1 1 calc R U . . .
H89B H 0.5400 0.5599 0.3936 0.033 Uiso 1 1 calc R U . . .
C90 C 0.4598(4) 0.5772(4) 0.3199(5) 0.024(2) Uani 1 1 d . . . . .
H90A H 0.4666 0.6147 0.3227 0.029 Uiso 1 1 calc R U . . .
H90B H 0.4714 0.5643 0.2722 0.029 Uiso 1 1 calc R U . . .
C91 C 0.1449(4) 0.5737(4) 0.3481(5) 0.026(2) Uani 1 1 d . . . . .
H91 H 0.1053 0.5885 0.3491 0.031 Uiso 1 1 calc R U . . .
C92 C 0.1894(5) 0.5983(4) 0.4151(5) 0.030(2) Uani 1 1 d . . . . .
H92A H 0.2295 0.5863 0.4128 0.037 Uiso 1 1 calc R U . . .
H92B H 0.1885 0.6360 0.4081 0.037 Uiso 1 1 calc R U . . .
C93 C 0.1768(5) 0.5857(4) 0.4946(6) 0.038(3) Uani 1 1 d . . . . .
H93A H 0.1386 0.6009 0.4995 0.046 Uiso 1 1 calc R U . . .
H93B H 0.2078 0.6008 0.5355 0.046 Uiso 1 1 calc R U . . .
C94 C 0.1750(5) 0.5281(4) 0.5058(6) 0.042(3) Uani 1 1 d . . . . .
H94A H 0.1650 0.5206 0.5569 0.050 Uiso 1 1 calc R U . . .
H94B H 0.2144 0.5134 0.5057 0.050 Uiso 1 1 calc R U . . .
C95 C 0.1299(6) 0.5031(4) 0.4419(6) 0.040(3) Uani 1 1 d . . . . .
H95A H 0.0900 0.5151 0.4455 0.048 Uiso 1 1 calc R U . . .
H95B H 0.1311 0.4654 0.4494 0.048 Uiso 1 1 calc R U . . .
C96 C 0.1415(5) 0.5158(4) 0.3608(6) 0.031(2) Uani 1 1 d . . . . .
H96A H 0.1789 0.4997 0.3547 0.038 Uiso 1 1 calc R U . . .
H96B H 0.1095 0.5012 0.3207 0.038 Uiso 1 1 calc R U . . .
C97 C 0.1085(4) 0.5623(4) 0.1775(5) 0.023(2) Uani 1 1 d . . . . .
H97 H 0.1132 0.5242 0.1829 0.027 Uiso 1 1 calc R U . . .
C98 C 0.0436(4) 0.5746(4) 0.1779(5) 0.025(2) Uani 1 1 d . . . . .
H98A H 0.0379 0.6123 0.1763 0.030 Uiso 1 1 calc R U . . .
H98B H 0.0335 0.5616 0.2266 0.030 Uiso 1 1 calc R U . . .
C99 C 0.0020(4) 0.5498(4) 0.1067(6) 0.029(2) Uani 1 1 d . . . . .
H99A H 0.0053 0.5120 0.1106 0.035 Uiso 1 1 calc R U . . .
H99B H -0.0393 0.5593 0.1073 0.035 Uiso 1 1 calc R U . . .
C100 C 0.0173(4) 0.5674(4) 0.0310(6) 0.030(2) Uani 1 1 d . . . . .
H10C H 0.0114 0.6050 0.0254 0.036 Uiso 1 1 calc R U . . .
H10D H -0.0091 0.5505 -0.0133 0.036 Uiso 1 1 calc R U . . .
C101 C 0.0809(4) 0.5545(4) 0.0288(6) 0.028(2) Uani 1 1 d . . . . .
H10E H 0.0903 0.5678 -0.0202 0.034 Uiso 1 1 calc R U . . .
H10F H 0.0858 0.5168 0.0292 0.034 Uiso 1 1 calc R U . . .
C102 C 0.1240(4) 0.5776(4) 0.0980(5) 0.025(2) Uani 1 1 d . . . . .
H10G H 0.1234 0.6155 0.0932 0.030 Uiso 1 1 calc R U . . .
H10H H 0.1644 0.5657 0.0968 0.030 Uiso 1 1 calc R U . . .
C103 C 0.7608(6) 0.6108(5) 1.2687(8) 0.055(3) Uani 1 1 d . . . . .
H10I H 0.7333 0.6230 1.2224 0.083 Uiso 1 1 calc R U . . .
H10J H 0.8012 0.6195 1.2645 0.083 Uiso 1 1 calc R U . . .
H10K H 0.7516 0.6271 1.3152 0.083 Uiso 1 1 calc R U . . .
C104 C 0.7551(5) 0.5513(4) 1.2753(7) 0.044(3) Uani 1 1 d . . . . .
H10L H 0.7787 0.5396 1.3257 0.052 Uiso 1 1 calc R U . . .
H10M H 0.7134 0.5423 1.2739 0.052 Uiso 1 1 calc R U . . .
C105 C 0.7756(6) 0.5247(5) 1.2107(7) 0.049(3) Uani 1 1 d . . . . .
H10N H 0.8183 0.5313 1.2158 0.058 Uiso 1 1 calc R U . . .
H10O H 0.7552 0.5397 1.1607 0.058 Uiso 1 1 calc R U . . .
C106 C 0.7653(5) 0.4656(4) 1.2078(7) 0.049(3) Uani 1 1 d . . . . .
H10P H 0.7815 0.4509 1.2597 0.059 Uiso 1 1 calc R U . . .
H10Q H 0.7224 0.4588 1.1958 0.059 Uiso 1 1 calc R U . . .
C107 C 0.7940(6) 0.4386(5) 1.1464(7) 0.058(3) Uani 1 1 d . . . . .
H10R H 0.7753 0.4506 1.0942 0.087 Uiso 1 1 calc R U . . .
H10S H 0.7888 0.4014 1.1497 0.087 Uiso 1 1 calc R U . . .
H10T H 0.8361 0.4468 1.1562 0.087 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 B2 1.927(9) . ?
Ni1 C1 2.019(9) . ?
Ni1 P2 2.138(2) . ?
Ni1 P1 2.148(2) . ?
P1 C11 1.843(9) . ?
P1 C17 1.846(9) . ?
P1 C9 1.878(9) . ?
P2 C29 1.845(8) . ?
P2 C23 1.845(10) . ?
P2 C10 1.875(9) . ?
N1 C3 1.396(12) . ?
N1 C9 1.447(12) . ?
N1 B2 1.456(12) . ?
N2 C8 1.387(12) . ?
N2 B2 1.423(12) . ?
N2 C10 1.469(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.369(14) . ?
C3 C8 1.441(13) . ?
C4 C5 1.397(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(13) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.542(12) . ?
C11 C16 1.545(12) . ?
C11 H11 1.0000 . ?
C12 C13 1.528(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.535(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.520(13) . ?
C17 C18 1.535(13) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.537(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.565(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.517(11) . ?
C23 C24 1.543(13) . ?
C23 H23 1.0000 . ?
C24 C25 1.508(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.495(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.535(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.533(13) . ?
C29 C30 1.555(12) . ?
C29 H29 1.0000 . ?
C30 C31 1.540(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.504(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.545(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
Ni2 B36 1.932(9) . ?
Ni2 C35 2.023(9) . ?
Ni2 P4 2.145(2) . ?
Ni2 P3 2.147(2) . ?
P3 C45 1.842(9) . ?
P3 C51 1.846(10) . ?
P3 C43 1.897(10) . ?
P4 C57 1.852(9) . ?
P4 C63 1.856(9) . ?
P4 C44 1.886(9) . ?
N3 C37 1.394(12) . ?
N3 B36 1.423(12) . ?
N3 C43 1.454(11) . ?
N4 C42 1.396(12) . ?
N4 B36 1.434(12) . ?
N4 C44 1.449(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C38 1.385(13) . ?
C37 C42 1.431(13) . ?
C38 C39 1.370(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.367(13) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.520(14) . ?
C45 C50 1.580(13) . ?
C45 H45 1.0000 . ?
C46 C47 1.546(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.542(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.507(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.536(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.529(13) . ?
C51 C52 1.546(12) . ?
C51 H51 1.0000 . ?
C52 C53 1.547(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.527(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.539(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.531(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.534(12) . ?
C57 C58 1.544(13) . ?
C57 H57 1.0000 . ?
C58 C59 1.526(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.564(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.509(14) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.521(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.536(13) . ?
C63 C68 1.554(12) . ?
C63 H63 1.0000 . ?
C64 C65 1.551(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.500(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.535(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.541(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Ni3 B70 1.918(11) . ?
Ni3 C69 2.010(11) . ?
Ni3 P6 2.138(2) . ?
Ni3 P5 2.141(2) . ?
P5 C85 1.831(8) . ?
P5 C79 1.841(9) . ?
P5 C77 1.895(9) . ?
P6 C97 1.827(9) . ?
P6 C91 1.835(10) . ?
P6 C78 1.895(9) . ?
N5 C71 1.388(11) . ?
N5 B70 1.420(13) . ?
N5 C77 1.470(11) . ?
N6 C76 1.392(11) . ?
N6 B70 1.445(13) . ?
N6 C78 1.451(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.410(13) . ?
C71 C76 1.419(14) . ?
C72 C73 1.396(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.411(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(13) . ?
C75 H75 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.521(13) . ?
C79 C84 1.533(12) . ?
C79 H79 1.0000 . ?
C80 C81 1.539(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.502(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.532(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.495(15) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.528(13) . ?
C85 C86 1.555(13) . ?
C85 H85 1.0000 . ?
C86 C87 1.529(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.524(15) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.501(16) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.541(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C96 1.530(13) . ?
C91 C92 1.538(13) . ?
C91 H91 1.0000 . ?
C92 C93 1.516(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.516(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.517(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.536(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.540(13) . ?
C97 C102 1.562(13) . ?
C97 H97 1.0000 . ?
C98 C99 1.556(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.515(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.521(14) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.530(13) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.561(18) . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C104 C105 1.485(17) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C105 C106 1.557(16) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C106 C107 1.546(17) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Ni1 C1 179.1(4) . . ?
B2 Ni1 P2 78.7(3) . . ?
C1 Ni1 P2 100.6(3) . . ?
B2 Ni1 P1 80.1(3) . . ?
C1 Ni1 P1 100.6(3) . . ?
P2 Ni1 P1 158.67(10) . . ?
C11 P1 C17 106.9(4) . . ?
C11 P1 C9 104.8(4) . . ?
C17 P1 C9 101.2(4) . . ?
C11 P1 Ni1 112.4(3) . . ?
C17 P1 Ni1 118.6(3) . . ?
C9 P1 Ni1 111.5(3) . . ?
C29 P2 C23 108.9(4) . . ?
C29 P2 C10 104.4(4) . . ?
C23 P2 C10 100.3(4) . . ?
C29 P2 Ni1 114.2(3) . . ?
C23 P2 Ni1 115.3(3) . . ?
C10 P2 Ni1 112.4(3) . . ?
C3 N1 C9 130.9(8) . . ?
C3 N1 B2 109.2(8) . . ?
C9 N1 B2 119.7(7) . . ?
C8 N2 B2 110.6(8) . . ?
C8 N2 C10 130.5(8) . . ?
B2 N2 C10 118.6(7) . . ?
Ni1 C1 H1A 109.5 . . ?
Ni1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ni1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 B2 N1 105.0(7) . . ?
N2 B2 Ni1 128.7(7) . . ?
N1 B2 Ni1 126.3(7) . . ?
C4 C3 N1 131.0(9) . . ?
C4 C3 C8 121.4(9) . . ?
N1 C3 C8 107.6(8) . . ?
C3 C4 C5 117.4(10) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C6 C5 C4 122.5(10) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 119.8(10) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.1(10) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 N2 132.7(9) . . ?
C7 C8 C3 119.7(9) . . ?
N2 C8 C3 107.7(8) . . ?
N1 C9 P1 102.1(6) . . ?
N1 C9 H9A 111.4 . . ?
P1 C9 H9A 111.4 . . ?
N1 C9 H9B 111.4 . . ?
P1 C9 H9B 111.4 . . ?
H9A C9 H9B 109.2 . . ?
N2 C10 P2 100.9(5) . . ?
N2 C10 H10A 111.6 . . ?
P2 C10 H10A 111.6 . . ?
N2 C10 H10B 111.6 . . ?
P2 C10 H10B 111.6 . . ?
H10A C10 H10B 109.4 . . ?
C12 C11 C16 111.5(7) . . ?
C12 C11 P1 109.2(6) . . ?
C16 C11 P1 116.9(6) . . ?
C12 C11 H11 106.2 . . ?
C16 C11 H11 106.2 . . ?
P1 C11 H11 106.2 . . ?
C13 C12 C11 112.8(8) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.5(8) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.0(8) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.9(8) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C11 109.7(8) . . ?
C15 C16 H16A 109.7 . . ?
C11 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C11 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C22 C17 C18 110.3(7) . . ?
C22 C17 P1 109.8(6) . . ?
C18 C17 P1 113.7(7) . . ?
C22 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
P1 C17 H17 107.6 . . ?
C19 C18 C17 111.7(8) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 110.7(9) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 110.1(9) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C22 109.6(9) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C17 C22 C21 109.5(8) . . ?
C17 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C17 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C28 C23 C24 110.7(8) . . ?
C28 C23 P2 110.4(6) . . ?
C24 C23 P2 111.5(6) . . ?
C28 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
P2 C23 H23 108.0 . . ?
C25 C24 C23 111.2(8) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.2(9) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.5(8) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 109.9(8) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C23 C28 C27 112.5(8) . . ?
C23 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C23 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C34 C29 C30 111.6(7) . . ?
C34 C29 P2 108.5(6) . . ?
C30 C29 P2 115.8(6) . . ?
C34 C29 H29 106.8 . . ?
C30 C29 H29 106.8 . . ?
P2 C29 H29 106.8 . . ?
C31 C30 C29 109.3(8) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C30 112.8(8) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 110.6(8) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 110.8(8) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C29 C34 C33 112.4(8) . . ?
C29 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
C29 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
B36 Ni2 C35 179.0(4) . . ?
B36 Ni2 P4 79.7(3) . . ?
C35 Ni2 P4 100.6(3) . . ?
B36 Ni2 P3 79.1(3) . . ?
C35 Ni2 P3 100.6(3) . . ?
P4 Ni2 P3 158.79(10) . . ?
C45 P3 C51 107.8(4) . . ?
C45 P3 C43 101.2(4) . . ?
C51 P3 C43 105.2(4) . . ?
C45 P3 Ni2 117.3(3) . . ?
C51 P3 Ni2 112.4(3) . . ?
C43 P3 Ni2 111.7(3) . . ?
C57 P4 C63 107.7(4) . . ?
C57 P4 C44 105.4(4) . . ?
C63 P4 C44 100.9(4) . . ?
C57 P4 Ni2 113.5(3) . . ?
C63 P4 Ni2 116.8(3) . . ?
C44 P4 Ni2 111.4(3) . . ?
C37 N3 B36 110.5(7) . . ?
C37 N3 C43 129.9(8) . . ?
B36 N3 C43 119.5(7) . . ?
C42 N4 B36 110.2(7) . . ?
C42 N4 C44 129.4(7) . . ?
B36 N4 C44 119.9(7) . . ?
Ni2 C35 H35A 109.5 . . ?
Ni2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Ni2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 B36 N4 104.7(7) . . ?
N3 B36 Ni2 128.4(7) . . ?
N4 B36 Ni2 126.9(7) . . ?
C38 C37 N3 132.0(9) . . ?
C38 C37 C42 120.6(9) . . ?
N3 C37 C42 107.4(8) . . ?
C39 C38 C37 118.5(9) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 120.9(9) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C41 121.8(9) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 117.7(9) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 N4 132.3(9) . . ?
C41 C42 C37 120.5(9) . . ?
N4 C42 C37 107.3(8) . . ?
N3 C43 P3 101.3(6) . . ?
N3 C43 H43A 111.5 . . ?
P3 C43 H43A 111.5 . . ?
N3 C43 H43B 111.5 . . ?
P3 C43 H43B 111.5 . . ?
H43A C43 H43B 109.3 . . ?
N4 C44 P4 101.5(6) . . ?
N4 C44 H44A 111.5 . . ?
P4 C44 H44A 111.5 . . ?
N4 C44 H44B 111.5 . . ?
P4 C44 H44B 111.5 . . ?
H44A C44 H44B 109.3 . . ?
C46 C45 C50 110.1(8) . . ?
C46 C45 P3 114.4(6) . . ?
C50 C45 P3 107.1(6) . . ?
C46 C45 H45 108.3 . . ?
C50 C45 H45 108.3 . . ?
P3 C45 H45 108.3 . . ?
C45 C46 C47 110.8(8) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 110.5(9) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 C47 111.2(9) . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C48 C49 C50 110.3(9) . . ?
C48 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 C45 111.0(8) . . ?
C49 C50 H50A 109.4 . . ?
C45 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C56 C51 C52 111.5(8) . . ?
C56 C51 P3 108.2(6) . . ?
C52 C51 P3 116.2(7) . . ?
C56 C51 H51 106.8 . . ?
C52 C51 H51 106.8 . . ?
P3 C51 H51 106.8 . . ?
C51 C52 C53 109.1(8) . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 111.0(8) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 112.0(8) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 110.9(8) . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C51 C56 C55 113.5(8) . . ?
C51 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C51 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C62 C57 C58 111.5(7) . . ?
C62 C57 P4 116.7(7) . . ?
C58 C57 P4 107.2(6) . . ?
C62 C57 H57 107.0 . . ?
C58 C57 H57 107.0 . . ?
P4 C57 H57 107.0 . . ?
C59 C58 C57 111.9(8) . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 C60 110.7(8) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C59 111.4(7) . . ?
C61 C60 H60A 109.4 . . ?
C59 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 110.6(8) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 C57 111.4(8) . . ?
C61 C62 H62A 109.3 . . ?
C57 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C57 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C68 110.2(7) . . ?
C64 C63 P4 108.2(6) . . ?
C68 C63 P4 112.3(7) . . ?
C64 C63 H63 108.7 . . ?
C68 C63 H63 108.7 . . ?
P4 C63 H63 108.7 . . ?
C63 C64 C65 111.3(8) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 110.2(8) . . ?
C66 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 111.0(8) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 111.0(8) . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C63 110.4(8) . . ?
C67 C68 H68A 109.6 . . ?
C63 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C63 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
B70 Ni3 C69 179.0(4) . . ?
B70 Ni3 P6 79.8(3) . . ?
C69 Ni3 P6 101.2(3) . . ?
B70 Ni3 P5 79.0(3) . . ?
C69 Ni3 P5 100.0(3) . . ?
P6 Ni3 P5 158.73(11) . . ?
C85 P5 C79 106.1(4) . . ?
C85 P5 C77 105.9(4) . . ?
C79 P5 C77 101.0(4) . . ?
C85 P5 Ni3 111.9(3) . . ?
C79 P5 Ni3 118.9(3) . . ?
C77 P5 Ni3 111.9(3) . . ?
C97 P6 C91 107.5(4) . . ?
C97 P6 C78 104.4(4) . . ?
C91 P6 C78 102.1(4) . . ?
C97 P6 Ni3 113.6(3) . . ?
C91 P6 Ni3 116.2(3) . . ?
C78 P6 Ni3 111.8(3) . . ?
C71 N5 B70 111.6(8) . . ?
C71 N5 C77 129.6(7) . . ?
B70 N5 C77 118.6(7) . . ?
C76 N6 B70 110.1(8) . . ?
C76 N6 C78 129.8(8) . . ?
B70 N6 C78 119.9(8) . . ?
Ni3 C69 H69A 109.5 . . ?
Ni3 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Ni3 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 B70 N6 103.5(8) . . ?
N5 B70 Ni3 129.2(7) . . ?
N6 B70 Ni3 127.3(7) . . ?
N5 C71 C72 132.2(9) . . ?
N5 C71 C76 107.0(7) . . ?
C72 C71 C76 120.7(8) . . ?
C73 C72 C71 117.8(9) . . ?
C73 C72 H72 121.1 . . ?
C71 C72 H72 121.1 . . ?
C74 C73 C72 120.9(9) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C73 C74 C75 122.7(9) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 H74 118.6 . . ?
C76 C75 C74 116.9(9) . . ?
C76 C75 H75 121.6 . . ?
C74 C75 H75 121.6 . . ?
N6 C76 C75 131.3(9) . . ?
N6 C76 C71 107.8(7) . . ?
C75 C76 C71 120.9(8) . . ?
N5 C77 P5 100.8(6) . . ?
N5 C77 H77A 111.6 . . ?
P5 C77 H77A 111.6 . . ?
N5 C77 H77B 111.6 . . ?
P5 C77 H77B 111.6 . . ?
H77A C77 H77B 109.4 . . ?
N6 C78 P6 101.0(6) . . ?
N6 C78 H78A 111.6 . . ?
P6 C78 H78A 111.6 . . ?
N6 C78 H78B 111.6 . . ?
P6 C78 H78B 111.6 . . ?
H78A C78 H78B 109.4 . . ?
C80 C79 C84 109.8(7) . . ?
C80 C79 P5 113.9(7) . . ?
C84 C79 P5 110.0(6) . . ?
C80 C79 H79 107.6 . . ?
C84 C79 H79 107.6 . . ?
P5 C79 H79 107.6 . . ?
C79 C80 C81 111.7(8) . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 107.9 . . ?
C82 C81 C80 111.4(9) . . ?
C82 C81 H81A 109.3 . . ?
C80 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
C80 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C81 C82 C83 111.3(8) . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C83 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 111.4(9) . . ?
C84 C83 H83A 109.3 . . ?
C82 C83 H83A 109.3 . . ?
C84 C83 H83B 109.3 . . ?
C82 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 C79 112.4(8) . . ?
C83 C84 H84A 109.1 . . ?
C79 C84 H84A 109.1 . . ?
C83 C84 H84B 109.1 . . ?
C79 C84 H84B 109.1 . . ?
H84A C84 H84B 107.9 . . ?
C90 C85 C86 109.8(7) . . ?
C90 C85 P5 118.5(6) . . ?
C86 C85 P5 108.5(6) . . ?
C90 C85 H85 106.5 . . ?
C86 C85 H85 106.5 . . ?
P5 C85 H85 106.5 . . ?
C87 C86 C85 111.6(8) . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 111.9(8) . . ?
C88 C87 H87A 109.2 . . ?
C86 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
C86 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
C89 C88 C87 111.0(8) . . ?
C89 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 C90 111.3(8) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C85 C90 C89 111.5(8) . . ?
C85 C90 H90A 109.3 . . ?
C89 C90 H90A 109.3 . . ?
C85 C90 H90B 109.3 . . ?
C89 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
C96 C91 C92 110.3(8) . . ?
C96 C91 P6 114.1(7) . . ?
C92 C91 P6 109.6(7) . . ?
C96 C91 H91 107.5 . . ?
C92 C91 H91 107.5 . . ?
P6 C91 H91 107.5 . . ?
C93 C92 C91 112.9(9) . . ?
C93 C92 H92A 109.0 . . ?
C91 C92 H92A 109.0 . . ?
C93 C92 H92B 109.0 . . ?
C91 C92 H92B 109.0 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 C94 110.5(9) . . ?
C92 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
C92 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
C93 C94 C95 111.2(8) . . ?
C93 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
C93 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 111.6(10) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C91 C96 C95 111.8(9) . . ?
C91 C96 H96A 109.2 . . ?
C95 C96 H96A 109.2 . . ?
C91 C96 H96B 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C98 C97 C102 110.6(7) . . ?
C98 C97 P6 116.5(7) . . ?
C102 C97 P6 107.6(6) . . ?
C98 C97 H97 107.2 . . ?
C102 C97 H97 107.2 . . ?
P6 C97 H97 107.2 . . ?
C97 C98 C99 111.0(8) . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98B 109.4 . . ?
C99 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C100 C99 C98 111.1(8) . . ?
C100 C99 H99A 109.4 . . ?
C98 C99 H99A 109.4 . . ?
C100 C99 H99B 109.4 . . ?
C98 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C99 C100 C101 110.9(8) . . ?
C99 C100 H10C 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10C C100 H10D 108.1 . . ?
C100 C101 C102 112.0(9) . . ?
C100 C101 H10E 109.2 . . ?
C102 C101 H10E 109.2 . . ?
C100 C101 H10F 109.2 . . ?
C102 C101 H10F 109.2 . . ?
H10E C101 H10F 107.9 . . ?
C101 C102 C97 112.2(8) . . ?
C101 C102 H10G 109.2 . . ?
C97 C102 H10G 109.2 . . ?
C101 C102 H10H 109.2 . . ?
C97 C102 H10H 109.2 . . ?
H10G C102 H10H 107.9 . . ?
C104 C103 H10I 109.5 . . ?
C104 C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C104 C103 H10K 109.5 . . ?
H10I C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C105 C104 C103 111.3(10) . . ?
C105 C104 H10L 109.4 . . ?
C103 C104 H10L 109.4 . . ?
C105 C104 H10M 109.4 . . ?
C103 C104 H10M 109.4 . . ?
H10L C104 H10M 108.0 . . ?
C104 C105 C106 114.6(9) . . ?
C104 C105 H10N 108.6 . . ?
C106 C105 H10N 108.6 . . ?
C104 C105 H10O 108.6 . . ?
C106 C105 H10O 108.6 . . ?
H10N C105 H10O 107.6 . . ?
C107 C106 C105 112.8(11) . . ?
C107 C106 H10P 109.0 . . ?
C105 C106 H10P 109.0 . . ?
C107 C106 H10Q 109.0 . . ?
C105 C106 H10Q 109.0 . . ?
H10P C106 H10Q 107.8 . . ?
C106 C107 H10R 109.5 . . ?
C106 C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
C106 C107 H10T 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 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
C8 N2 B2 N1 -0.7(10) . . . . ?
C10 N2 B2 N1 173.2(7) . . . . ?
C8 N2 B2 Ni1 -178.0(7) . . . . ?
C10 N2 B2 Ni1 -4.1(13) . . . . ?
C3 N1 B2 N2 -0.4(10) . . . . ?
C9 N1 B2 N2 175.1(7) . . . . ?
C3 N1 B2 Ni1 177.1(7) . . . . ?
C9 N1 B2 Ni1 -7.5(12) . . . . ?
C9 N1 C3 C4 5.6(16) . . . . ?
B2 N1 C3 C4 -179.7(10) . . . . ?
C9 N1 C3 C8 -173.6(9) . . . . ?
B2 N1 C3 C8 1.2(10) . . . . ?
N1 C3 C4 C5 -179.9(9) . . . . ?
C8 C3 C4 C5 -0.8(13) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C4 C5 C6 C7 -2.6(16) . . . . ?
C5 C6 C7 C8 0.9(15) . . . . ?
C6 C7 C8 N2 -179.2(10) . . . . ?
C6 C7 C8 C3 0.7(14) . . . . ?
B2 N2 C8 C7 -178.7(10) . . . . ?
C10 N2 C8 C7 8.3(17) . . . . ?
B2 N2 C8 C3 1.4(10) . . . . ?
C10 N2 C8 C3 -171.6(8) . . . . ?
C4 C3 C8 C7 -0.7(13) . . . . ?
N1 C3 C8 C7 178.5(8) . . . . ?
C4 C3 C8 N2 179.2(8) . . . . ?
N1 C3 C8 N2 -1.6(9) . . . . ?
C3 N1 C9 P1 -179.5(8) . . . . ?
B2 N1 C9 P1 6.2(10) . . . . ?
C11 P1 C9 N1 -125.5(6) . . . . ?
C17 P1 C9 N1 123.5(6) . . . . ?
Ni1 P1 C9 N1 -3.6(7) . . . . ?
C8 N2 C10 P2 -179.7(8) . . . . ?
B2 N2 C10 P2 7.8(9) . . . . ?
C29 P2 C10 N2 -133.1(6) . . . . ?
C23 P2 C10 N2 114.2(6) . . . . ?
Ni1 P2 C10 N2 -8.9(6) . . . . ?
C17 P1 C11 C12 177.5(6) . . . . ?
C9 P1 C11 C12 70.6(7) . . . . ?
Ni1 P1 C11 C12 -50.7(7) . . . . ?
C17 P1 C11 C16 49.7(8) . . . . ?
C9 P1 C11 C16 -57.2(8) . . . . ?
Ni1 P1 C11 C16 -178.4(6) . . . . ?
C16 C11 C12 C13 -52.5(11) . . . . ?
P1 C11 C12 C13 176.8(6) . . . . ?
C11 C12 C13 C14 51.8(11) . . . . ?
C12 C13 C14 C15 -54.1(11) . . . . ?
C13 C14 C15 C16 58.1(11) . . . . ?
C14 C15 C16 C11 -58.0(10) . . . . ?
C12 C11 C16 C15 54.5(10) . . . . ?
P1 C11 C16 C15 -178.9(6) . . . . ?
C11 P1 C17 C22 -178.9(6) . . . . ?
C9 P1 C17 C22 -69.4(7) . . . . ?
Ni1 P1 C17 C22 52.8(7) . . . . ?
C11 P1 C17 C18 57.0(7) . . . . ?
C9 P1 C17 C18 166.4(7) . . . . ?
Ni1 P1 C17 C18 -71.3(7) . . . . ?
C22 C17 C18 C19 56.8(10) . . . . ?
P1 C17 C18 C19 -179.3(7) . . . . ?
C17 C18 C19 C20 -56.5(11) . . . . ?
C18 C19 C20 C21 57.7(12) . . . . ?
C19 C20 C21 C22 -59.1(13) . . . . ?
C18 C17 C22 C21 -57.5(10) . . . . ?
P1 C17 C22 C21 176.4(6) . . . . ?
C20 C21 C22 C17 59.2(11) . . . . ?
C29 P2 C23 C28 -174.8(6) . . . . ?
C10 P2 C23 C28 -65.6(7) . . . . ?
Ni1 P2 C23 C28 55.4(7) . . . . ?
C29 P2 C23 C24 61.8(7) . . . . ?
C10 P2 C23 C24 171.0(6) . . . . ?
Ni1 P2 C23 C24 -68.0(6) . . . . ?
C28 C23 C24 C25 53.5(11) . . . . ?
P2 C23 C24 C25 176.8(7) . . . . ?
C23 C24 C25 C26 -55.3(11) . . . . ?
C24 C25 C26 C27 57.9(12) . . . . ?
C25 C26 C27 C28 -56.9(12) . . . . ?
C24 C23 C28 C27 -53.9(11) . . . . ?
P2 C23 C28 C27 -177.9(7) . . . . ?
C26 C27 C28 C23 56.0(11) . . . . ?
C23 P2 C29 C34 179.1(6) . . . . ?
C10 P2 C29 C34 72.6(7) . . . . ?
Ni1 P2 C29 C34 -50.5(7) . . . . ?
C23 P2 C29 C30 52.7(8) . . . . ?
C10 P2 C29 C30 -53.8(7) . . . . ?
Ni1 P2 C29 C30 -176.9(6) . . . . ?
C34 C29 C30 C31 53.8(10) . . . . ?
P2 C29 C30 C31 178.6(6) . . . . ?
C29 C30 C31 C32 -56.9(11) . . . . ?
C30 C31 C32 C33 58.1(11) . . . . ?
C31 C32 C33 C34 -55.3(11) . . . . ?
C30 C29 C34 C33 -54.0(11) . . . . ?
P2 C29 C34 C33 177.2(6) . . . . ?
C32 C33 C34 C29 54.0(11) . . . . ?
C37 N3 B36 N4 -1.6(10) . . . . ?
C43 N3 B36 N4 180.0(7) . . . . ?
C37 N3 B36 Ni2 177.2(7) . . . . ?
C43 N3 B36 Ni2 -1.2(12) . . . . ?
C42 N4 B36 N3 1.1(10) . . . . ?
C44 N4 B36 N3 173.9(7) . . . . ?
C42 N4 B36 Ni2 -177.6(7) . . . . ?
C44 N4 B36 Ni2 -4.9(12) . . . . ?
B36 N3 C37 C38 -177.3(9) . . . . ?
C43 N3 C37 C38 1.0(16) . . . . ?
B36 N3 C37 C42 1.4(10) . . . . ?
C43 N3 C37 C42 179.6(9) . . . . ?
N3 C37 C38 C39 179.5(10) . . . . ?
C42 C37 C38 C39 1.0(14) . . . . ?
C37 C38 C39 C40 -1.3(15) . . . . ?
C38 C39 C40 C41 1.6(16) . . . . ?
C39 C40 C41 C42 -1.5(15) . . . . ?
C40 C41 C42 N4 -177.8(9) . . . . ?
C40 C41 C42 C37 1.2(14) . . . . ?
B36 N4 C42 C41 178.7(10) . . . . ?
C44 N4 C42 C41 6.8(16) . . . . ?
B36 N4 C42 C37 -0.3(10) . . . . ?
C44 N4 C42 C37 -172.2(8) . . . . ?
C38 C37 C42 C41 -1.0(13) . . . . ?
N3 C37 C42 C41 -179.8(8) . . . . ?
C38 C37 C42 N4 178.2(8) . . . . ?
N3 C37 C42 N4 -0.6(9) . . . . ?
C37 N3 C43 P3 -177.1(8) . . . . ?
B36 N3 C43 P3 1.0(10) . . . . ?
C45 P3 C43 N3 125.0(6) . . . . ?
C51 P3 C43 N3 -122.9(6) . . . . ?
Ni2 P3 C43 N3 -0.6(7) . . . . ?
C42 N4 C44 P4 178.9(8) . . . . ?
B36 N4 C44 P4 7.8(10) . . . . ?
C57 P4 C44 N4 -131.4(6) . . . . ?
C63 P4 C44 N4 116.6(6) . . . . ?
Ni2 P4 C44 N4 -7.9(7) . . . . ?
C51 P3 C45 C46 50.7(8) . . . . ?
C43 P3 C45 C46 160.8(7) . . . . ?
Ni2 P3 C45 C46 -77.5(7) . . . . ?
C51 P3 C45 C50 173.1(6) . . . . ?
C43 P3 C45 C50 -76.8(7) . . . . ?
Ni2 P3 C45 C50 44.9(7) . . . . ?
C50 C45 C46 C47 55.7(10) . . . . ?
P3 C45 C46 C47 176.4(7) . . . . ?
C45 C46 C47 C48 -57.1(11) . . . . ?
C46 C47 C48 C49 58.2(12) . . . . ?
C47 C48 C49 C50 -58.2(13) . . . . ?
C48 C49 C50 C45 56.8(13) . . . . ?
C46 C45 C50 C49 -55.9(11) . . . . ?
P3 C45 C50 C49 179.1(8) . . . . ?
C45 P3 C51 C56 -179.5(6) . . . . ?
C43 P3 C51 C56 73.1(7) . . . . ?
Ni2 P3 C51 C56 -48.6(7) . . . . ?
C45 P3 C51 C52 54.2(8) . . . . ?
C43 P3 C51 C52 -53.2(8) . . . . ?
Ni2 P3 C51 C52 -174.9(6) . . . . ?
C56 C51 C52 C53 56.0(10) . . . . ?
P3 C51 C52 C53 -179.3(7) . . . . ?
C51 C52 C53 C54 -58.3(11) . . . . ?
C52 C53 C54 C55 57.7(11) . . . . ?
C53 C54 C55 C56 -53.0(11) . . . . ?
C52 C51 C56 C55 -53.8(11) . . . . ?
P3 C51 C56 C55 177.1(6) . . . . ?
C54 C55 C56 C51 51.3(11) . . . . ?
C63 P4 C57 C62 56.2(8) . . . . ?
C44 P4 C57 C62 -50.8(8) . . . . ?
Ni2 P4 C57 C62 -172.9(6) . . . . ?
C63 P4 C57 C58 -177.9(6) . . . . ?
C44 P4 C57 C58 75.0(7) . . . . ?
Ni2 P4 C57 C58 -47.1(7) . . . . ?
C62 C57 C58 C59 -53.0(11) . . . . ?
P4 C57 C58 C59 178.1(7) . . . . ?
C57 C58 C59 C60 52.7(11) . . . . ?
C58 C59 C60 C61 -55.7(11) . . . . ?
C59 C60 C61 C62 57.9(11) . . . . ?
C60 C61 C62 C57 -57.7(10) . . . . ?
C58 C57 C62 C61 54.9(10) . . . . ?
P4 C57 C62 C61 178.6(6) . . . . ?
C57 P4 C63 C64 -179.1(6) . . . . ?
C44 P4 C63 C64 -68.9(7) . . . . ?
Ni2 P4 C63 C64 51.9(7) . . . . ?
C57 P4 C63 C68 59.0(7) . . . . ?
C44 P4 C63 C68 169.2(6) . . . . ?
Ni2 P4 C63 C68 -70.0(7) . . . . ?
C68 C63 C64 C65 -56.0(10) . . . . ?
P4 C63 C64 C65 -179.1(6) . . . . ?
C63 C64 C65 C66 57.8(11) . . . . ?
C64 C65 C66 C67 -58.1(11) . . . . ?
C65 C66 C67 C68 58.2(11) . . . . ?
C66 C67 C68 C63 -56.1(11) . . . . ?
C64 C63 C68 C67 55.2(10) . . . . ?
P4 C63 C68 C67 175.9(7) . . . . ?
C71 N5 B70 N6 -1.7(10) . . . . ?
C77 N5 B70 N6 174.0(7) . . . . ?
C71 N5 B70 Ni3 179.0(7) . . . . ?
C77 N5 B70 Ni3 -5.3(13) . . . . ?
C76 N6 B70 N5 1.8(9) . . . . ?
C78 N6 B70 N5 177.8(7) . . . . ?
C76 N6 B70 Ni3 -178.9(7) . . . . ?
C78 N6 B70 Ni3 -2.9(12) . . . . ?
B70 N5 C71 C72 -175.5(9) . . . . ?
C77 N5 C71 C72 9.4(15) . . . . ?
B70 N5 C71 C76 1.0(9) . . . . ?
C77 N5 C71 C76 -174.1(8) . . . . ?
N5 C71 C72 C73 178.6(9) . . . . ?
C76 C71 C72 C73 2.5(13) . . . . ?
C71 C72 C73 C74 -1.7(14) . . . . ?
C72 C73 C74 C75 1.1(15) . . . . ?
C73 C74 C75 C76 -1.3(14) . . . . ?
B70 N6 C76 C75 178.7(9) . . . . ?
C78 N6 C76 C75 3.3(15) . . . . ?
B70 N6 C76 C71 -1.3(9) . . . . ?
C78 N6 C76 C71 -176.8(8) . . . . ?
C74 C75 C76 N6 -177.9(9) . . . . ?
C74 C75 C76 C71 2.2(12) . . . . ?
N5 C71 C76 N6 0.2(8) . . . . ?
C72 C71 C76 N6 177.2(8) . . . . ?
N5 C71 C76 C75 -179.8(8) . . . . ?
C72 C71 C76 C75 -2.9(12) . . . . ?
C71 N5 C77 P5 -178.4(7) . . . . ?
B70 N5 C77 P5 6.8(9) . . . . ?
C85 P5 C77 N5 -128.4(6) . . . . ?
C79 P5 C77 N5 121.2(6) . . . . ?
Ni3 P5 C77 N5 -6.4(6) . . . . ?
C76 N6 C78 P6 179.3(7) . . . . ?
B70 N6 C78 P6 4.3(9) . . . . ?
C97 P6 C78 N6 -127.5(6) . . . . ?
C91 P6 C78 N6 120.6(6) . . . . ?
Ni3 P6 C78 N6 -4.3(6) . . . . ?
C85 P5 C79 C80 55.3(7) . . . . ?
C77 P5 C79 C80 165.6(7) . . . . ?
Ni3 P5 C79 C80 -71.7(7) . . . . ?
C85 P5 C79 C84 179.1(6) . . . . ?
C77 P5 C79 C84 -70.6(7) . . . . ?
Ni3 P5 C79 C84 52.1(7) . . . . ?
C84 C79 C80 C81 54.6(11) . . . . ?
P5 C79 C80 C81 178.5(7) . . . . ?
C79 C80 C81 C82 -55.4(12) . . . . ?
C80 C81 C82 C83 54.4(13) . . . . ?
C81 C82 C83 C84 -55.0(13) . . . . ?
C82 C83 C84 C79 55.8(12) . . . . ?
C80 C79 C84 C83 -55.6(11) . . . . ?
P5 C79 C84 C83 178.2(7) . . . . ?
C79 P5 C85 C90 52.6(8) . . . . ?
C77 P5 C85 C90 -54.2(8) . . . . ?
Ni3 P5 C85 C90 -176.3(6) . . . . ?
C79 P5 C85 C86 178.6(6) . . . . ?
C77 P5 C85 C86 71.8(7) . . . . ?
Ni3 P5 C85 C86 -50.3(7) . . . . ?
C90 C85 C86 C87 -54.0(10) . . . . ?
P5 C85 C86 C87 175.0(6) . . . . ?
C85 C86 C87 C88 54.5(11) . . . . ?
C86 C87 C88 C89 -55.6(11) . . . . ?
C87 C88 C89 C90 56.6(11) . . . . ?
C86 C85 C90 C89 55.2(10) . . . . ?
P5 C85 C90 C89 -179.4(7) . . . . ?
C88 C89 C90 C85 -57.5(11) . . . . ?
C97 P6 C91 C96 56.9(8) . . . . ?
C78 P6 C91 C96 166.5(7) . . . . ?
Ni3 P6 C91 C96 -71.6(8) . . . . ?
C97 P6 C91 C92 -178.9(7) . . . . ?
C78 P6 C91 C92 -69.3(7) . . . . ?
Ni3 P6 C91 C92 52.6(7) . . . . ?
C96 C91 C92 C93 -53.9(12) . . . . ?
P6 C91 C92 C93 179.6(8) . . . . ?
C91 C92 C93 C94 56.1(13) . . . . ?
C92 C93 C94 C95 -56.6(13) . . . . ?
C93 C94 C95 C96 56.2(12) . . . . ?
C92 C91 C96 C95 52.4(12) . . . . ?
P6 C91 C96 C95 176.2(8) . . . . ?
C94 C95 C96 C91 -54.5(12) . . . . ?
C91 P6 C97 C98 54.9(8) . . . . ?
C78 P6 C97 C98 -53.0(7) . . . . ?
Ni3 P6 C97 C98 -175.1(6) . . . . ?
C91 P6 C97 C102 179.7(6) . . . . ?
C78 P6 C97 C102 71.8(7) . . . . ?
Ni3 P6 C97 C102 -50.3(7) . . . . ?
C102 C97 C98 C99 53.6(10) . . . . ?
P6 C97 C98 C99 176.9(6) . . . . ?
C97 C98 C99 C100 -57.2(10) . . . . ?
C98 C99 C100 C101 57.9(11) . . . . ?
C99 C100 C101 C102 -56.5(11) . . . . ?
C100 C101 C102 C97 53.9(11) . . . . ?
C98 C97 C102 C101 -52.4(10) . . . . ?
P6 C97 C102 C101 179.3(6) . . . . ?
C103 C104 C105 C106 -173.8(10) . . . . ?
C104 C105 C106 C107 -173.0(11) . . . . ?

_refine_diff_density_max         1.476
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.146



####################################################################### 
# 
# 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_007a-21007
_database_code_depnum_ccdc_archive 'CCDC 2107496'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H50 P2 Pd Si'
_chemical_formula_sum            'C30 H50 P2 Pd Si'
_chemical_formula_weight         607.13

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5911(5)
_cell_length_b                   9.8051(6)
_cell_length_c                   19.1276(7)
_cell_angle_alpha                90.444(4)
_cell_angle_beta                 94.813(4)
_cell_angle_gamma                117.164(5)
_cell_volume                     1592.59(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25904
_cell_measurement_theta_min      2.2690
_cell_measurement_theta_max      68.4230

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.111
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            58160
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         68.624
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5722
_reflns_number_gt                4940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.0883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.55849(2) 0.59580(2) 0.74060(2) 0.04023(8) Uani 1 1 d . . . . .
P1 P 0.73590(9) 0.60155(9) 0.83548(4) 0.04475(18) Uani 1 1 d . . . . .
P2 P 0.64881(9) 0.80344(9) 0.65132(4) 0.04607(19) Uani 1 1 d . . . . .
Si1 Si 0.39489(10) 0.35852(9) 0.77612(4) 0.0448(2) Uani 1 1 d . . . . .
C1 C 0.3769(3) 0.5764(3) 0.66743(15) 0.0460(7) Uani 1 1 d . . . . .
C2 C 0.2139(4) 0.4805(4) 0.65468(17) 0.0550(8) Uani 1 1 d . . . . .
H2 H 0.1671 0.3940 0.6807 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1219(4) 0.5112(4) 0.60470(18) 0.0628(9) Uani 1 1 d . . . . .
H3 H 0.0144 0.4456 0.5979 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1857(4) 0.6366(4) 0.56476(18) 0.0676(10) Uani 1 1 d . . . . .
H4 H 0.1221 0.6567 0.5314 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3452(4) 0.7326(4) 0.57455(18) 0.0673(10) Uani 1 1 d . . . . .
H5 H 0.3902 0.8176 0.5475 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4389(4) 0.7020(4) 0.62518(15) 0.0497(7) Uani 1 1 d . . . . .
C7 C 0.7432(4) 0.7779(5) 0.57274(17) 0.0659(10) Uani 1 1 d . . . . .
C8 C 0.7078(6) 0.6087(5) 0.5717(2) 0.0958(15) Uani 1 1 d . . . . .
H8A H 0.7571 0.5900 0.6138 0.144 Uiso 1 1 calc R U . . .
H8B H 0.7483 0.5853 0.5315 0.144 Uiso 1 1 calc R U . . .
H8C H 0.5961 0.5448 0.5691 0.144 Uiso 1 1 calc R U . . .
C9 C 0.6767(6) 0.8081(6) 0.50210(19) 0.0992(15) Uani 1 1 d . . . . .
H9A H 0.5647 0.7450 0.4960 0.149 Uiso 1 1 calc R U . . .
H9B H 0.7239 0.7839 0.4647 0.149 Uiso 1 1 calc R U . . .
H9C H 0.7000 0.9142 0.5014 0.149 Uiso 1 1 calc R U . . .
C10 C 0.9223(5) 0.8790(6) 0.5812(2) 0.0974(15) Uani 1 1 d . . . . .
H10A H 0.9454 0.9850 0.5794 0.146 Uiso 1 1 calc R U . . .
H10B H 0.9682 0.8529 0.5439 0.146 Uiso 1 1 calc R U . . .
H10C H 0.9653 0.8625 0.6256 0.146 Uiso 1 1 calc R U . . .
C11 C 0.6969(4) 1.0096(4) 0.66984(19) 0.0632(9) Uani 1 1 d . . . . .
C12 C 0.6803(6) 1.0990(5) 0.6072(3) 0.1030(17) Uani 1 1 d . . . . .
H12A H 0.7552 1.1079 0.5749 0.154 Uiso 1 1 calc R U . . .
H12B H 0.6997 1.1995 0.6234 0.154 Uiso 1 1 calc R U . . .
H12C H 0.5757 1.0455 0.5839 0.154 Uiso 1 1 calc R U . . .
C13 C 0.8649(5) 1.0950(4) 0.7062(2) 0.0833(12) Uani 1 1 d . . . . .
H13A H 0.8759 1.0398 0.7457 0.125 Uiso 1 1 calc R U . . .
H13B H 0.8851 1.1961 0.7219 0.125 Uiso 1 1 calc R U . . .
H13C H 0.9386 1.1025 0.6736 0.125 Uiso 1 1 calc R U . . .
C14 C 0.5837(5) 1.0037(5) 0.7229(2) 0.0869(13) Uani 1 1 d . . . . .
H14A H 0.4780 0.9573 0.7004 0.130 Uiso 1 1 calc R U . . .
H14B H 0.6116 1.1060 0.7401 0.130 Uiso 1 1 calc R U . . .
H14C H 0.5903 0.9441 0.7614 0.130 Uiso 1 1 calc R U . . .
C15 C 0.3234(4) 0.2041(4) 0.70387(18) 0.0629(9) Uani 1 1 d . . . . .
H15A H 0.2509 0.2174 0.6703 0.094 Uiso 1 1 calc R U . . .
H15B H 0.2714 0.1054 0.7234 0.094 Uiso 1 1 calc R U . . .
H15C H 0.4114 0.2107 0.6810 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2213(4) 0.3384(5) 0.82234(17) 0.0656(10) Uani 1 1 d . . . . .
H16A H 0.2581 0.4019 0.8650 0.098 Uiso 1 1 calc R U . . .
H16B H 0.1604 0.2332 0.8332 0.098 Uiso 1 1 calc R U . . .
H16C H 0.1570 0.3699 0.7924 0.098 Uiso 1 1 calc R U . . .
C17 C 0.5122(4) 0.3026(4) 0.84415(15) 0.0488(7) Uani 1 1 d . . . . .
C18 C 0.4513(4) 0.1535(4) 0.86787(17) 0.0614(9) Uani 1 1 d . . . . .
H18 H 0.3516 0.0807 0.8494 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5341(5) 0.1115(4) 0.91760(18) 0.0662(10) Uani 1 1 d . . . . .
H19 H 0.4921 0.0113 0.9320 0.079 Uiso 1 1 calc R U . . .
C20 C 0.6797(5) 0.2196(5) 0.9456(2) 0.0740(11) Uani 1 1 d . . . . .
H20 H 0.7366 0.1925 0.9795 0.089 Uiso 1 1 calc R U . . .
C21 C 0.7426(4) 0.3668(4) 0.92422(18) 0.0679(10) Uani 1 1 d . . . . .
H21 H 0.8408 0.4390 0.9445 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6612(4) 0.4106(4) 0.87223(15) 0.0503(8) Uani 1 1 d . . . . .
C23 C 0.7447(5) 0.7305(4) 0.91131(17) 0.0653(10) Uani 1 1 d . . . . .
C24 C 0.5732(6) 0.6849(6) 0.9215(3) 0.1120(18) Uani 1 1 d . . . . .
H24A H 0.5204 0.6942 0.8783 0.168 Uiso 1 1 calc R U . . .
H24B H 0.5690 0.7513 0.9575 0.168 Uiso 1 1 calc R U . . .
H24C H 0.5224 0.5806 0.9351 0.168 Uiso 1 1 calc R U . . .
C25 C 0.8277(7) 0.7189(6) 0.9806(2) 0.1101(18) Uani 1 1 d . . . . .
H25A H 0.7764 0.6155 0.9954 0.165 Uiso 1 1 calc R U . . .
H25B H 0.8235 0.7873 1.0156 0.165 Uiso 1 1 calc R U . . .
H25C H 0.9356 0.7466 0.9747 0.165 Uiso 1 1 calc R U . . .
C26 C 0.8218(7) 0.8968(5) 0.8906(2) 0.1060(17) Uani 1 1 d . . . . .
H26A H 0.8076 0.9599 0.9251 0.159 Uiso 1 1 calc R U . . .
H26B H 0.7741 0.9043 0.8456 0.159 Uiso 1 1 calc R U . . .
H26C H 0.9323 0.9311 0.8881 0.159 Uiso 1 1 calc R U . . .
C27 C 0.9382(4) 0.6443(4) 0.81093(18) 0.0594(9) Uani 1 1 d . . . . .
C28 C 1.0673(5) 0.6674(6) 0.8694(2) 0.1063(17) Uani 1 1 d . . . . .
H28A H 1.0830 0.7505 0.9012 0.159 Uiso 1 1 calc R U . . .
H28B H 1.1636 0.6909 0.8493 0.159 Uiso 1 1 calc R U . . .
H28C H 1.0361 0.5751 0.8945 0.159 Uiso 1 1 calc R U . . .
C29 C 1.0004(5) 0.7878(5) 0.7687(2) 0.0882(13) Uani 1 1 d . . . . .
H29A H 0.9201 0.7799 0.7330 0.132 Uiso 1 1 calc R U . . .
H29B H 1.0911 0.7977 0.7471 0.132 Uiso 1 1 calc R U . . .
H29C H 1.0291 0.8764 0.7994 0.132 Uiso 1 1 calc R U . . .
C30 C 0.9093(5) 0.5073(5) 0.7628(3) 0.0935(14) Uani 1 1 d . . . . .
H30A H 0.8790 0.4175 0.7896 0.140 Uiso 1 1 calc R U . . .
H30B H 1.0040 0.5277 0.7418 0.140 Uiso 1 1 calc R U . . .
H30C H 0.8267 0.4904 0.7265 0.140 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
Pd1 C1 2.076(3) . ?
Pd1 Si1 2.2818(8) . ?
Pd1 P1 2.3632(7) . ?
Pd1 P2 2.5501(8) . ?
P1 C22 1.842(3) . ?
P1 C23 1.888(3) . ?
P1 C27 1.891(4) . ?
P2 C6 1.813(3) . ?
P2 C11 1.880(4) . ?
P2 C7 1.890(4) . ?
Si1 C15 1.880(3) . ?
Si1 C16 1.882(3) . ?
Si1 C17 1.894(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C7 C9 1.534(5) . ?
C7 C8 1.534(6) . ?
C7 C10 1.534(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.530(6) . ?
C11 C12 1.530(5) . ?
C11 C13 1.533(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.390(4) . ?
C17 C18 1.400(4) . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(4) . ?
C21 H21 0.9300 . ?
C23 C25 1.521(5) . ?
C23 C26 1.524(6) . ?
C23 C24 1.525(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.523(5) . ?
C27 C30 1.526(5) . ?
C27 C28 1.531(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C1 Pd1 Si1 88.44(9) . . ?
C1 Pd1 P1 171.47(8) . . ?
Si1 Pd1 P1 85.17(3) . . ?
C1 Pd1 P2 67.10(8) . . ?
Si1 Pd1 P2 153.19(3) . . ?
P1 Pd1 P2 120.19(3) . . ?
C22 P1 C23 103.75(16) . . ?
C22 P1 C27 104.30(15) . . ?
C23 P1 C27 112.36(17) . . ?
C22 P1 Pd1 109.58(10) . . ?
C23 P1 Pd1 111.35(12) . . ?
C27 P1 Pd1 114.65(11) . . ?
C6 P2 C11 106.37(16) . . ?
C6 P2 C7 104.70(16) . . ?
C11 P2 C7 112.29(18) . . ?
C6 P2 Pd1 78.67(10) . . ?
C11 P2 Pd1 124.91(12) . . ?
C7 P2 Pd1 119.30(13) . . ?
C15 Si1 C16 108.61(17) . . ?
C15 Si1 C17 104.95(15) . . ?
C16 Si1 C17 103.40(15) . . ?
C15 Si1 Pd1 113.16(12) . . ?
C16 Si1 Pd1 117.61(13) . . ?
C17 Si1 Pd1 107.91(10) . . ?
C6 C1 C2 115.8(3) . . ?
C6 C1 Pd1 107.2(2) . . ?
C2 C1 Pd1 136.8(2) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 P2 130.9(3) . . ?
C1 C6 P2 106.7(2) . . ?
C9 C7 C8 108.4(4) . . ?
C9 C7 C10 108.6(3) . . ?
C8 C7 C10 109.0(4) . . ?
C9 C7 P2 114.6(3) . . ?
C8 C7 P2 104.5(2) . . ?
C10 C7 P2 111.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 109.1(4) . . ?
C14 C11 C13 107.8(3) . . ?
C12 C11 C13 109.0(3) . . ?
C14 C11 P2 104.8(3) . . ?
C12 C11 P2 116.9(3) . . ?
C13 C11 P2 108.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 Si1 120.2(2) . . ?
C18 C17 Si1 121.3(2) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 118.8(3) . . ?
C17 C22 P1 115.7(2) . . ?
C21 C22 P1 125.5(3) . . ?
C25 C23 C26 108.9(4) . . ?
C25 C23 C24 108.8(4) . . ?
C26 C23 C24 108.0(4) . . ?
C25 C23 P1 116.3(3) . . ?
C26 C23 P1 109.5(3) . . ?
C24 C23 P1 105.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 108.6(3) . . ?
C29 C27 C28 107.1(3) . . ?
C30 C27 C28 108.9(4) . . ?
C29 C27 P1 108.8(3) . . ?
C30 C27 P1 104.3(3) . . ?
C28 C27 P1 118.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C6 C1 C2 C3 -1.3(5) . . . . ?
Pd1 C1 C2 C3 171.9(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 -0.4(6) . . . . ?
C4 C5 C6 P2 -179.8(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
Pd1 C1 C6 C5 -173.9(3) . . . . ?
C2 C1 C6 P2 -179.2(2) . . . . ?
Pd1 C1 C6 P2 5.7(3) . . . . ?
C11 P2 C6 C5 51.7(4) . . . . ?
C7 P2 C6 C5 -67.4(4) . . . . ?
Pd1 P2 C6 C5 175.0(4) . . . . ?
C11 P2 C6 C1 -127.8(2) . . . . ?
C7 P2 C6 C1 113.1(2) . . . . ?
Pd1 P2 C6 C1 -4.5(2) . . . . ?
C6 P2 C7 C9 46.7(3) . . . . ?
C11 P2 C7 C9 -68.3(3) . . . . ?
Pd1 P2 C7 C9 131.8(3) . . . . ?
C6 P2 C7 C8 -71.7(3) . . . . ?
C11 P2 C7 C8 173.3(3) . . . . ?
Pd1 P2 C7 C8 13.4(3) . . . . ?
C6 P2 C7 C10 170.7(3) . . . . ?
C11 P2 C7 C10 55.7(3) . . . . ?
Pd1 P2 C7 C10 -104.3(3) . . . . ?
C6 P2 C11 C14 53.7(3) . . . . ?
C7 P2 C11 C14 167.7(2) . . . . ?
Pd1 P2 C11 C14 -33.7(3) . . . . ?
C6 P2 C11 C12 -67.2(4) . . . . ?
C7 P2 C11 C12 46.8(4) . . . . ?
Pd1 P2 C11 C12 -154.6(3) . . . . ?
C6 P2 C11 C13 168.8(3) . . . . ?
C7 P2 C11 C13 -77.3(3) . . . . ?
Pd1 P2 C11 C13 81.3(3) . . . . ?
C15 Si1 C17 C22 131.7(3) . . . . ?
C16 Si1 C17 C22 -114.5(3) . . . . ?
Pd1 Si1 C17 C22 10.8(3) . . . . ?
C15 Si1 C17 C18 -49.0(3) . . . . ?
C16 Si1 C17 C18 64.8(3) . . . . ?
Pd1 Si1 C17 C18 -169.9(3) . . . . ?
C22 C17 C18 C19 -0.1(5) . . . . ?
Si1 C17 C18 C19 -179.4(3) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C18 C17 C22 C21 -1.5(5) . . . . ?
Si1 C17 C22 C21 177.8(3) . . . . ?
C18 C17 C22 P1 177.5(3) . . . . ?
Si1 C17 C22 P1 -3.1(4) . . . . ?
C20 C21 C22 C17 2.2(6) . . . . ?
C20 C21 C22 P1 -176.8(3) . . . . ?
C23 P1 C22 C17 113.2(3) . . . . ?
C27 P1 C22 C17 -129.0(3) . . . . ?
Pd1 P1 C22 C17 -5.8(3) . . . . ?
C23 P1 C22 C21 -67.8(3) . . . . ?
C27 P1 C22 C21 50.0(3) . . . . ?
Pd1 P1 C22 C21 173.2(3) . . . . ?
C22 P1 C23 C25 50.1(4) . . . . ?
C27 P1 C23 C25 -62.0(4) . . . . ?
Pd1 P1 C23 C25 167.8(3) . . . . ?
C22 P1 C23 C26 173.9(3) . . . . ?
C27 P1 C23 C26 61.9(3) . . . . ?
Pd1 P1 C23 C26 -68.3(3) . . . . ?
C22 P1 C23 C24 -70.3(3) . . . . ?
C27 P1 C23 C24 177.6(3) . . . . ?
Pd1 P1 C23 C24 47.4(3) . . . . ?
C22 P1 C27 C29 170.6(3) . . . . ?
C23 P1 C27 C29 -77.7(3) . . . . ?
Pd1 P1 C27 C29 50.8(3) . . . . ?
C22 P1 C27 C30 54.9(3) . . . . ?
C23 P1 C27 C30 166.6(3) . . . . ?
Pd1 P1 C27 C30 -64.9(3) . . . . ?
C22 P1 C27 C28 -66.5(4) . . . . ?
C23 P1 C27 C28 45.2(4) . . . . ?
Pd1 P1 C27 C28 173.7(3) . . . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_007a-19019
_database_code_depnum_ccdc_archive 'CCDC 2107495'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H94 B2 N6 Ni2 P4'
_chemical_formula_sum            'C50 H94 B2 N6 Ni2 P4'
_chemical_formula_weight         1042.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5516(6)
_cell_length_b                   11.9228(9)
_cell_length_c                   13.7755(12)
_cell_angle_alpha                103.985(7)
_cell_angle_beta                 111.062(7)
_cell_angle_gamma                90.654(5)
_cell_volume                     1560.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6672
_cell_measurement_theta_min      3.5420
_cell_measurement_theta_max      65.8380

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.969
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            37353
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.1493
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5403
_reflns_number_gt                3561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

The supporting ligand is disordered over two, nearly equally occupied 
sites. All disordered C-C and C-P distances were restrained to be similar. 
The thermal parameters in the disordered model were restrained to behave
as rigid bodies.

The program SQUEEZE (see A.L.Spek, J. Appl. Cryst. 2015, C71, 9-18) 
was used to compensate for the contribution of disordered 
solvents contained in voids within the crystal lattice from the diffraction 
intensities. This procedure was applied to the data file and the submitted 
model is based on the solvent removed data. The total electron density 
found in the voids was 54 e/A³. See "_platon_squeeze_details" in this .cif for 
more information. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1152P)²+1.7063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5403
_refine_ls_number_parameters     477
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.02662(9) 0.61298(8) 0.38246(8) 0.0368(3) Uani 1 1 d . . . . .
P1B P 0.1437(11) 0.3866(9) 0.7595(9) 0.0329(16) Uani 0.509(14) 1 d D U P A 2
P2B P 0.2245(12) 0.7035(9) 0.4208(8) 0.0399(18) Uani 0.509(14) 1 d D U P A 2
N1 N 0.0073(4) 0.5267(4) 0.4726(3) 0.0314(9) Uani 1 1 d . . . . .
N2 N 0.3304(4) 0.4376(4) 0.6557(4) 0.0429(12) Uani 1 1 d . . . . .
N3 N 0.3579(4) 0.5438(4) 0.5454(5) 0.0474(13) Uani 1 1 d . . . . .
B1 B 0.3987(6) 0.5441(6) 0.6552(7) 0.0495(19) Uani 1 1 d . . . . .
C2 C 0.5080(6) 0.6320(6) 0.7553(7) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.4643 0.6715 0.8041 0.095 Uiso 1 1 calc R U . . .
H2B H 0.5475 0.6895 0.7311 0.095 Uiso 1 1 calc R U . . .
H2C H 0.5804 0.5897 0.7933 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2650(5) 0.3737(5) 0.5495(5) 0.0394(13) Uani 1 1 d . . . . .
C4 C 0.1984(5) 0.2604(5) 0.5069(5) 0.0402(13) Uani 1 1 d . . . . .
H4 H 0.1872 0.2161 0.5525 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1496(6) 0.2155(5) 0.3968(5) 0.0422(13) Uani 1 1 d . . . . .
H5 H 0.1044 0.1387 0.3662 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1651(6) 0.2799(5) 0.3293(5) 0.0457(14) Uani 1 1 d . . . . .
H6 H 0.1294 0.2471 0.2534 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2324(6) 0.3924(5) 0.3719(6) 0.0462(15) Uani 1 1 d . . . . .
H7 H 0.2434 0.4364 0.3259 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2820(5) 0.4377(5) 0.4805(5) 0.0408(13) Uani 1 1 d . . . . .
C9 C 0.3268(6) 0.3974(5) 0.7450(5) 0.0465(15) Uani 1 1 d . . . . .
H9BC H 0.3922 0.4502 0.8123 0.056 Uiso 0.509(14) 1 calc R U P A 2
H9BD H 0.3595 0.3195 0.7390 0.056 Uiso 0.509(14) 1 calc R U P A 2
H9AA H 0.4026 0.4414 0.8112 0.056 Uiso 0.491(14) 1 calc R U P A 1
H9AB H 0.3433 0.3146 0.7327 0.056 Uiso 0.491(14) 1 calc R U P A 1
C10B C 0.1751(14) 0.2669(13) 0.8347(11) 0.041(3) Uani 0.509(14) 1 d D U P A 2
C11B C 0.150(2) 0.1524(16) 0.7460(16) 0.048(5) Uani 0.509(14) 1 d D U P A 2
H11A H 0.0665 0.1524 0.6846 0.073 Uiso 0.509(14) 1 calc R U P A 2
H11B H 0.1412 0.0865 0.7747 0.073 Uiso 0.509(14) 1 calc R U P A 2
H11C H 0.2279 0.1458 0.7224 0.073 Uiso 0.509(14) 1 calc R U P A 2
C12B C 0.0716(15) 0.2657(15) 0.8902(12) 0.048(3) Uani 0.509(14) 1 d D U P A 2
H12A H 0.0829 0.3409 0.9424 0.072 Uiso 0.509(14) 1 calc R U P A 2
H12B H 0.0876 0.2039 0.9276 0.072 Uiso 0.509(14) 1 calc R U P A 2
H12C H -0.0215 0.2515 0.8358 0.072 Uiso 0.509(14) 1 calc R U P A 2
C13B C 0.3179(15) 0.2721(14) 0.9218(13) 0.046(3) Uani 0.509(14) 1 d D U P A 2
H13A H 0.3865 0.2659 0.8887 0.069 Uiso 0.509(14) 1 calc R U P A 2
H13B H 0.3199 0.2076 0.9548 0.069 Uiso 0.509(14) 1 calc R U P A 2
H13C H 0.3380 0.3461 0.9773 0.069 Uiso 0.509(14) 1 calc R U P A 2
C14B C 0.1564(13) 0.5285(12) 0.8618(9) 0.042(3) Uani 0.509(14) 1 d D U P A 2
C15B C 0.0144(14) 0.5421(13) 0.8698(12) 0.044(3) Uani 0.509(14) 1 d D U P A 2
H15A H -0.0567 0.5207 0.7972 0.065 Uiso 0.509(14) 1 calc R U P A 2
H15B H 0.0108 0.6231 0.9056 0.065 Uiso 0.509(14) 1 calc R U P A 2
H15C H -0.0009 0.4913 0.9117 0.065 Uiso 0.509(14) 1 calc R U P A 2
C16B C 0.2663(15) 0.5492(13) 0.9750(9) 0.053(4) Uani 0.509(14) 1 d D U P A 2
H16A H 0.2462 0.4933 1.0107 0.080 Uiso 0.509(14) 1 calc R U P A 2
H16B H 0.2674 0.6284 1.0171 0.080 Uiso 0.509(14) 1 calc R U P A 2
H16C H 0.3558 0.5390 0.9696 0.080 Uiso 0.509(14) 1 calc R U P A 2
C17B C 0.180(2) 0.6238(17) 0.8112(16) 0.044(4) Uani 0.509(14) 1 d D U P A 2
H17A H 0.2703 0.6206 0.8054 0.065 Uiso 0.509(14) 1 calc R U P A 2
H17B H 0.1771 0.7000 0.8566 0.065 Uiso 0.509(14) 1 calc R U P A 2
H17C H 0.1094 0.6119 0.7392 0.065 Uiso 0.509(14) 1 calc R U P A 2
C18B C 0.3840(6) 0.6331(5) 0.4978(7) 0.0572(18) Uani 1 1 d . U . . .
H18C H 0.4285 0.5990 0.4469 0.069 Uiso 0.509(14) 1 calc R U P A 2
H18D H 0.4500 0.6957 0.5558 0.069 Uiso 0.509(14) 1 calc R U P A 2
H18A H 0.4070 0.5961 0.4346 0.069 Uiso 0.491(14) 1 calc R U P A 1
H18B H 0.4644 0.6868 0.5510 0.069 Uiso 0.491(14) 1 calc R U P A 1
C19B C 0.2824(11) 0.7480(11) 0.3171(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
C20B C 0.2459(14) 0.6377(11) 0.2229(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
H20A H 0.3022 0.5773 0.2464 0.061 Uiso 0.509(14) 1 calc R U P A 2
H20B H 0.2631 0.6556 0.1626 0.061 Uiso 0.509(14) 1 calc R U P A 2
H20C H 0.1491 0.6098 0.1996 0.061 Uiso 0.509(14) 1 calc R U P A 2
C21B C 0.2063(14) 0.8464(12) 0.2770(15) 0.045(3) Uani 0.509(14) 1 d D U P A 2
H21A H 0.1093 0.8318 0.2642 0.068 Uiso 0.509(14) 1 calc R U P A 2
H21B H 0.2161 0.8499 0.2096 0.068 Uiso 0.509(14) 1 calc R U P A 2
H21C H 0.2449 0.9204 0.3314 0.068 Uiso 0.509(14) 1 calc R U P A 2
C22B C 0.4345(11) 0.7860(11) 0.3523(14) 0.044(3) Uani 0.509(14) 1 d D U P A 2
H22A H 0.4606 0.8574 0.4113 0.066 Uiso 0.509(14) 1 calc R U P A 2
H22B H 0.4528 0.8005 0.2913 0.066 Uiso 0.509(14) 1 calc R U P A 2
H22C H 0.4877 0.7246 0.3770 0.066 Uiso 0.509(14) 1 calc R U P A 2
C23B C 0.2430(13) 0.8404(11) 0.5322(12) 0.040(3) Uani 0.509(14) 1 d D U P A 2
C24B C 0.1188(19) 0.907(2) 0.4969(16) 0.044(4) Uani 0.509(14) 1 d D U P A 2
H24A H 0.1170 0.9345 0.4348 0.066 Uiso 0.509(14) 1 calc R U P A 2
H24B H 0.1247 0.9742 0.5566 0.066 Uiso 0.509(14) 1 calc R U P A 2
H24C H 0.0351 0.8560 0.4768 0.066 Uiso 0.509(14) 1 calc R U P A 2
C25B C 0.3732(12) 0.9238(10) 0.5707(14) 0.045(3) Uani 0.509(14) 1 d D U P A 2
H25A H 0.4528 0.8799 0.5844 0.068 Uiso 0.509(14) 1 calc R U P A 2
H25B H 0.3813 0.9817 0.6373 0.068 Uiso 0.509(14) 1 calc R U P A 2
H25C H 0.3687 0.9633 0.5150 0.068 Uiso 0.509(14) 1 calc R U P A 2
C26B C 0.2395(17) 0.7994(14) 0.6278(13) 0.040(3) Uani 0.509(14) 1 d D U P A 2
H26A H 0.1571 0.7456 0.6048 0.061 Uiso 0.509(14) 1 calc R U P A 2
H26B H 0.2388 0.8666 0.6849 0.061 Uiso 0.509(14) 1 calc R U P A 2
H26C H 0.3205 0.7597 0.6552 0.061 Uiso 0.509(14) 1 calc R U P A 2
P2A P 0.2373(12) 0.7185(9) 0.4542(8) 0.0357(17) Uani 0.491(14) 1 d D U P A 1
C23A C 0.2473(13) 0.8416(11) 0.5751(12) 0.038(3) Uani 0.491(14) 1 d D U P A 1
C26A C 0.2153(19) 0.7837(16) 0.6522(15) 0.047(4) Uani 0.491(14) 1 d D U P A 1
H26D H 0.1193 0.7509 0.6204 0.070 Uiso 0.491(14) 1 calc R U P A 1
H26E H 0.2321 0.8414 0.7208 0.070 Uiso 0.491(14) 1 calc R U P A 1
H26F H 0.2739 0.7214 0.6649 0.070 Uiso 0.491(14) 1 calc R U P A 1
C24A C 0.133(2) 0.919(2) 0.5395(17) 0.045(5) Uani 0.491(14) 1 d D U P A 1
H24D H 0.1544 0.9644 0.4958 0.068 Uiso 0.491(14) 1 calc R U P A 1
H24E H 0.1253 0.9719 0.6034 0.068 Uiso 0.491(14) 1 calc R U P A 1
H24F H 0.0460 0.8701 0.4968 0.068 Uiso 0.491(14) 1 calc R U P A 1
C25A C 0.3827(12) 0.9202(11) 0.6356(15) 0.046(3) Uani 0.491(14) 1 d D U P A 1
H25D H 0.4585 0.8721 0.6495 0.070 Uiso 0.491(14) 1 calc R U P A 1
H25E H 0.3827 0.9682 0.7043 0.070 Uiso 0.491(14) 1 calc R U P A 1
H25F H 0.3933 0.9706 0.5918 0.070 Uiso 0.491(14) 1 calc R U P A 1
C19A C 0.3204(11) 0.7774(10) 0.3727(12) 0.040(3) Uani 0.491(14) 1 d D U P A 1
C20A C 0.2963(14) 0.6787(13) 0.2705(13) 0.042(3) Uani 0.491(14) 1 d D U P A 1
H20D H 0.3210 0.6063 0.2906 0.062 Uiso 0.491(14) 1 calc R U P A 1
H20E H 0.3528 0.6983 0.2327 0.062 Uiso 0.491(14) 1 calc R U P A 1
H20F H 0.1997 0.6688 0.2230 0.062 Uiso 0.491(14) 1 calc R U P A 1
C22A C 0.4749(11) 0.8164(11) 0.4258(15) 0.042(3) Uani 0.491(14) 1 d D U P A 1
H22D H 0.4935 0.8804 0.4907 0.064 Uiso 0.491(14) 1 calc R U P A 1
H22E H 0.5056 0.8426 0.3750 0.064 Uiso 0.491(14) 1 calc R U P A 1
H22F H 0.5238 0.7509 0.4456 0.064 Uiso 0.491(14) 1 calc R U P A 1
C21A C 0.2511(14) 0.8817(11) 0.3402(14) 0.044(3) Uani 0.491(14) 1 d D U P A 1
H21D H 0.1526 0.8593 0.3021 0.066 Uiso 0.491(14) 1 calc R U P A 1
H21E H 0.2889 0.9072 0.2927 0.066 Uiso 0.491(14) 1 calc R U P A 1
H21F H 0.2674 0.9454 0.4049 0.066 Uiso 0.491(14) 1 calc R U P A 1
C14A C 0.1937(13) 0.5632(12) 0.8603(10) 0.040(3) Uani 0.491(14) 1 d D U P A 1
P1A P 0.1714(12) 0.4113(9) 0.7679(10) 0.0361(18) Uani 0.491(14) 1 d D U P A 1
C10A C 0.2149(14) 0.3023(13) 0.8538(11) 0.042(3) Uani 0.491(14) 1 d D U P A 1
C11A C 0.174(2) 0.1810(16) 0.7740(14) 0.036(4) Uani 0.491(14) 1 d D U P A 1
H11D H 0.0759 0.1727 0.7298 0.054 Uiso 0.491(14) 1 calc R U P A 1
H11E H 0.1923 0.1215 0.8141 0.054 Uiso 0.491(14) 1 calc R U P A 1
H11F H 0.2263 0.1715 0.7273 0.054 Uiso 0.491(14) 1 calc R U P A 1
C12A C 0.1328(16) 0.3123(13) 0.9276(12) 0.045(3) Uani 0.491(14) 1 d D U P A 1
H12D H 0.1650 0.3851 0.9847 0.067 Uiso 0.491(14) 1 calc R U P A 1
H12E H 0.1456 0.2464 0.9598 0.067 Uiso 0.491(14) 1 calc R U P A 1
H12F H 0.0356 0.3116 0.8850 0.067 Uiso 0.491(14) 1 calc R U P A 1
C13A C 0.3674(14) 0.3078(16) 0.9251(13) 0.047(4) Uani 0.491(14) 1 d D U P A 1
H13D H 0.4216 0.2946 0.8795 0.070 Uiso 0.491(14) 1 calc R U P A 1
H13E H 0.3793 0.2477 0.9644 0.070 Uiso 0.491(14) 1 calc R U P A 1
H13F H 0.3978 0.3845 0.9767 0.070 Uiso 0.491(14) 1 calc R U P A 1
C15A C 0.0726(15) 0.5819(13) 0.8975(12) 0.040(3) Uani 0.491(14) 1 d D U P A 1
H15D H -0.0126 0.5701 0.8344 0.060 Uiso 0.491(14) 1 calc R U P A 1
H15E H 0.0844 0.6613 0.9432 0.060 Uiso 0.491(14) 1 calc R U P A 1
H15F H 0.0689 0.5262 0.9386 0.060 Uiso 0.491(14) 1 calc R U P A 1
C16A C 0.3272(13) 0.5942(12) 0.9602(10) 0.044(3) Uani 0.491(14) 1 d D U P A 1
H16D H 0.3306 0.5409 1.0051 0.066 Uiso 0.491(14) 1 calc R U P A 1
H16E H 0.3308 0.6742 1.0019 0.066 Uiso 0.491(14) 1 calc R U P A 1
H16F H 0.4053 0.5871 0.9374 0.066 Uiso 0.491(14) 1 calc R U P A 1
C17A C 0.186(2) 0.6445(16) 0.7883(16) 0.042(4) Uani 0.491(14) 1 d D U P A 1
H17D H 0.2562 0.6306 0.7575 0.063 Uiso 0.491(14) 1 calc R U P A 1
H17E H 0.1998 0.7255 0.8312 0.063 Uiso 0.491(14) 1 calc R U P A 1
H17F H 0.0953 0.6297 0.7300 0.063 Uiso 0.491(14) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.854(4) . ?
Ni1 P1B 2.129(11) 2_566 ?
Ni1 P2B 2.164(11) . ?
Ni1 P2A 2.293(11) . ?
Ni1 P1A 2.307(12) 2_566 ?
P1B C14B 1.890(11) . ?
P1B C10B 1.923(11) . ?
P1B C9 2.017(13) . ?
P1B Ni1 2.129(11) 2_566 ?
P2B C23B 1.904(11) . ?
P2B C19B 1.919(11) . ?
P2B C18B 1.960(14) . ?
N1 N1 1.145(8) 2_566 ?
N2 C3 1.386(7) . ?
N2 C9 1.437(8) . ?
N2 B1 1.456(9) . ?
N3 C8 1.399(7) . ?
N3 B1 1.415(10) . ?
N3 C18B 1.448(8) . ?
B1 C2 1.569(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.400(8) . ?
C3 C8 1.410(9) . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.357(9) . ?
C7 H7 0.9500 . ?
C9 P1A 1.780(14) . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C10B C13B 1.542(12) . ?
C10B C11B 1.542(12) . ?
C10B C12B 1.543(12) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14B C16B 1.531(12) . ?
C14B C17B 1.532(12) . ?
C14B C15B 1.549(11) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B P2A 1.859(14) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C19B C22B 1.528(11) . ?
C19B C21B 1.530(11) . ?
C19B C20B 1.538(12) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23B C26B 1.523(12) . ?
C23B C24B 1.531(11) . ?
C23B C25B 1.532(11) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
P2A C19A 1.896(11) . ?
P2A C23A 1.906(11) . ?
C23A C26A 1.525(12) . ?
C23A C25A 1.533(11) . ?
C23A C24A 1.539(12) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C19A C21A 1.528(11) . ?
C19A C20A 1.539(12) . ?
C19A C22A 1.539(11) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C14A C17A 1.529(12) . ?
C14A C16A 1.537(12) . ?
C14A C15A 1.538(11) . ?
C14A P1A 1.903(11) . ?
P1A C10A 1.915(12) . ?
P1A Ni1 2.307(12) 2_566 ?
C10A C11A 1.537(12) . ?
C10A C12A 1.540(12) . ?
C10A C13A 1.546(12) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 P1B 119.0(3) . 2_566 ?
N1 Ni1 P2B 118.9(3) . . ?
P1B Ni1 P2B 122.0(5) 2_566 . ?
N1 Ni1 P2A 111.3(3) . . ?
N1 Ni1 P1A 110.8(3) . 2_566 ?
P2A Ni1 P1A 137.9(4) . 2_566 ?
C14B P1B C10B 107.1(8) . . ?
C14B P1B C9 101.7(5) . . ?
C10B P1B C9 97.7(6) . . ?
C14B P1B Ni1 106.6(6) . 2_566 ?
C10B P1B Ni1 126.4(6) . 2_566 ?
C9 P1B Ni1 114.6(6) . 2_566 ?
C23B P2B C19B 107.4(7) . . ?
C23B P2B C18B 98.5(6) . . ?
C19B P2B C18B 101.2(7) . . ?
C23B P2B Ni1 106.1(6) . . ?
C19B P2B Ni1 124.2(6) . . ?
C18B P2B Ni1 116.4(6) . . ?
N1 N1 Ni1 178.7(5) 2_566 . ?
C3 N2 C9 122.5(5) . . ?
C3 N2 B1 107.7(5) . . ?
C9 N2 B1 129.8(5) . . ?
C8 N3 B1 109.4(5) . . ?
C8 N3 C18B 120.9(6) . . ?
B1 N3 C18B 129.8(5) . . ?
N3 B1 N2 105.7(5) . . ?
N3 B1 C2 127.7(6) . . ?
N2 B1 C2 126.2(7) . . ?
B1 C2 H2A 109.5 . . ?
B1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
B1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 130.3(6) . . ?
N2 C3 C8 109.3(5) . . ?
C4 C3 C8 120.2(6) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 N3 131.3(6) . . ?
C7 C8 C3 121.2(5) . . ?
N3 C8 C3 107.5(5) . . ?
N2 C9 P1A 115.0(6) . . ?
N2 C9 P1B 116.4(5) . . ?
N2 C9 H9BC 108.2 . . ?
P1B C9 H9BC 108.2 . . ?
N2 C9 H9BD 108.2 . . ?
P1B C9 H9BD 108.2 . . ?
H9BC C9 H9BD 107.3 . . ?
N2 C9 H9AA 108.5 . . ?
P1A C9 H9AA 108.5 . . ?
N2 C9 H9AB 108.5 . . ?
P1A C9 H9AB 108.5 . . ?
H9AA C9 H9AB 107.5 . . ?
C13B C10B C11B 107.9(11) . . ?
C13B C10B C12B 106.5(10) . . ?
C11B C10B C12B 109.8(13) . . ?
C13B C10B P1B 117.6(9) . . ?
C11B C10B P1B 104.8(11) . . ?
C12B C10B P1B 110.0(9) . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10B C12B H12A 109.5 . . ?
C10B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C10B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10B C13B H13A 109.5 . . ?
C10B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C10B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C16B C14B C17B 109.0(12) . . ?
C16B C14B C15B 109.7(10) . . ?
C17B C14B C15B 105.7(11) . . ?
C16B C14B P1B 118.1(9) . . ?
C17B C14B P1B 105.4(10) . . ?
C15B C14B P1B 108.2(8) . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14B C17B H17A 109.5 . . ?
C14B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C14B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
N3 C18B P2A 113.5(5) . . ?
N3 C18B P2B 116.3(5) . . ?
N3 C18B H18C 108.2 . . ?
P2B C18B H18C 108.2 . . ?
N3 C18B H18D 108.2 . . ?
P2B C18B H18D 108.2 . . ?
H18C C18B H18D 107.4 . . ?
N3 C18B H18A 108.9 . . ?
P2A C18B H18A 108.9 . . ?
N3 C18B H18B 108.9 . . ?
P2A C18B H18B 108.9 . . ?
H18A C18B H18B 107.7 . . ?
C22B C19B C21B 106.4(9) . . ?
C22B C19B C20B 107.5(9) . . ?
C21B C19B C20B 109.4(10) . . ?
C22B C19B P2B 116.9(9) . . ?
C21B C19B P2B 112.1(9) . . ?
C20B C19B P2B 104.4(8) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
H21A C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C26B C23B C24B 107.1(12) . . ?
C26B C23B C25B 108.1(11) . . ?
C24B C23B C25B 108.9(12) . . ?
C26B C23B P2B 106.2(9) . . ?
C24B C23B P2B 109.6(10) . . ?
C25B C23B P2B 116.6(9) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
H24A C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
H26A C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C18B P2A C19A 89.6(6) . . ?
C18B P2A C23A 108.3(7) . . ?
C19A P2A C23A 108.2(7) . . ?
C18B P2A Ni1 114.8(5) . . ?
C19A P2A Ni1 124.3(6) . . ?
C23A P2A Ni1 109.6(6) . . ?
C26A C23A C25A 109.4(12) . . ?
C26A C23A C24A 106.7(13) . . ?
C25A C23A C24A 108.1(12) . . ?
C26A C23A P2A 105.7(10) . . ?
C25A C23A P2A 117.1(9) . . ?
C24A C23A P2A 109.4(10) . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C21A C19A C20A 109.0(10) . . ?
C21A C19A C22A 106.7(9) . . ?
C20A C19A C22A 107.4(10) . . ?
C21A C19A P2A 110.0(9) . . ?
C20A C19A P2A 106.1(8) . . ?
C22A C19A P2A 117.4(9) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17A C14A C16A 110.8(12) . . ?
C17A C14A C15A 106.7(11) . . ?
C16A C14A C15A 108.7(10) . . ?
C17A C14A P1A 104.5(10) . . ?
C16A C14A P1A 115.2(9) . . ?
C15A C14A P1A 110.6(9) . . ?
C9 P1A C14A 105.1(6) . . ?
C9 P1A C10A 91.3(7) . . ?
C14A P1A C10A 108.8(8) . . ?
C9 P1A Ni1 116.7(7) . 2_566 ?
C14A P1A Ni1 109.7(7) . 2_566 ?
C10A P1A Ni1 122.9(5) . 2_566 ?
C11A C10A C12A 107.7(11) . . ?
C11A C10A C13A 107.1(11) . . ?
C12A C10A C13A 107.5(11) . . ?
C11A C10A P1A 106.1(10) . . ?
C12A C10A P1A 112.4(10) . . ?
C13A C10A P1A 115.7(10) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C13A H13D 109.5 . . ?
C10A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C10A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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
C8 N3 B1 N2 -6.5(6) . . . . ?
C18B N3 B1 N2 173.5(5) . . . . ?
C8 N3 B1 C2 166.8(6) . . . . ?
C18B N3 B1 C2 -13.2(10) . . . . ?
C3 N2 B1 N3 6.0(6) . . . . ?
C9 N2 B1 N3 -174.8(5) . . . . ?
C3 N2 B1 C2 -167.5(6) . . . . ?
C9 N2 B1 C2 11.7(9) . . . . ?
C9 N2 C3 C4 -7.2(8) . . . . ?
B1 N2 C3 C4 172.1(5) . . . . ?
C9 N2 C3 C8 177.4(4) . . . . ?
B1 N2 C3 C8 -3.3(5) . . . . ?
N2 C3 C4 C5 -175.7(5) . . . . ?
C8 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 N3 176.7(5) . . . . ?
C6 C7 C8 C3 -0.7(8) . . . . ?
B1 N3 C8 C7 -173.0(6) . . . . ?
C18B N3 C8 C7 6.9(8) . . . . ?
B1 N3 C8 C3 4.7(6) . . . . ?
C18B N3 C8 C3 -175.4(4) . . . . ?
N2 C3 C8 C7 177.2(5) . . . . ?
C4 C3 C8 C7 1.3(8) . . . . ?
N2 C3 C8 N3 -0.8(5) . . . . ?
C4 C3 C8 N3 -176.7(4) . . . . ?
C3 N2 C9 P1A -77.0(7) . . . . ?
B1 N2 C9 P1A 103.9(7) . . . . ?
C3 N2 C9 P1B -67.3(7) . . . . ?
B1 N2 C9 P1B 113.7(6) . . . . ?
C10B P1B C14B C16B 39.0(12) . . . . ?
C9 P1B C14B C16B -62.9(12) . . . . ?
Ni1 P1B C14B C16B 176.7(10) 2_566 . . . ?
C10B P1B C14B C17B 161.0(10) . . . . ?
C9 P1B C14B C17B 59.1(10) . . . . ?
Ni1 P1B C14B C17B -61.2(10) 2_566 . . . ?
C10B P1B C14B C15B -86.3(10) . . . . ?
C9 P1B C14B C15B 171.8(9) . . . . ?
Ni1 P1B C14B C15B 51.4(10) 2_566 . . . ?
C8 N3 C18B P2A 79.5(7) . . . . ?
B1 N3 C18B P2A -100.6(7) . . . . ?
C8 N3 C18B P2B 66.3(7) . . . . ?
B1 N3 C18B P2B -113.8(7) . . . . ?
N3 C18B P2A C19A -165.4(7) . . . . ?
N3 C18B P2A C23A 85.5(8) . . . . ?
N3 C18B P2A Ni1 -37.2(8) . . . . ?
C18B P2A C19A C21A -165.6(9) . . . . ?
C23A P2A C19A C21A -56.5(11) . . . . ?
Ni1 P2A C19A C21A 74.1(11) . . . . ?
C18B P2A C19A C20A 76.7(8) . . . . ?
C23A P2A C19A C20A -174.2(8) . . . . ?
Ni1 P2A C19A C20A -43.6(10) . . . . ?
C18B P2A C19A C22A -43.4(9) . . . . ?
C23A P2A C19A C22A 65.8(11) . . . . ?
Ni1 P2A C19A C22A -163.6(8) . . . . ?
N2 C9 P1A C14A -87.9(8) . . . . ?
N2 C9 P1A C10A 162.2(6) . . . . ?
N2 C9 P1A Ni1 33.9(8) . . . 2_566 ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.087




####################################################################### 
# 
# 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_007c-20097
_database_code_depnum_ccdc_archive 'CCDC 2107494'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H47 B N2 O2 P2 Pd'
_chemical_formula_sum            'C26 H47 B N2 O2 P2 Pd'
_chemical_formula_weight         598.80

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5308(4)
_cell_length_b                   15.0351(4)
_cell_length_c                   15.9890(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.614(3)
_cell_angle_gamma                90
_cell_volume                     2927.72(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    20109
_cell_measurement_theta_min      3.0050
_cell_measurement_theta_max      31.0420

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.768
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Dectris Pilatus 3R'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8
_diffrn_reflns_number            58203
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7258
_reflns_number_gt                6050
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²+2.7565P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7258
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.26373(2) 0.34938(2) 0.19611(2) 0.01441(5) Uani 1 1 d . . . . .
P1 P 0.40607(4) 0.45088(3) 0.20527(3) 0.01528(10) Uani 1 1 d . . . . .
P2 P 0.10190(4) 0.29357(3) 0.22415(3) 0.01812(10) Uani 1 1 d . . . . .
O1 O 0.28156(12) 0.27196(9) 0.08447(9) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.37922(14) 0.16983(10) 0.17144(10) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.15743(14) 0.42729(11) 0.33326(11) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.31811(14) 0.49747(11) 0.33067(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.27782(17) 0.53454(13) 0.39698(12) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.31944(18) 0.60076(14) 0.45624(13) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.3848 0.6319 0.4543 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2616(2) 0.61997(16) 0.51890(14) 0.0286(5) Uani 1 1 d . . . . .
H4 H 0.2877 0.6656 0.5597 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1675(2) 0.57415(16) 0.52298(15) 0.0315(5) Uani 1 1 d . . . . .
H5 H 0.1314 0.5877 0.5674 0.038 Uiso 1 1 calc R U . . .
C6 C 0.12423(19) 0.50816(15) 0.46298(14) 0.0268(5) Uani 1 1 d . . . . .
H6 H 0.0594 0.4768 0.4659 0.032 Uiso 1 1 calc R U . . .
C7 C 0.17882(17) 0.48999(13) 0.39924(13) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.42244(17) 0.51327(14) 0.30839(13) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.4845 0.4897 0.3531 0.025 Uiso 1 1 calc R U . . .
H8B H 0.4342 0.5775 0.3002 0.025 Uiso 1 1 calc R U . . .
C9 C 0.36686(17) 0.53911(13) 0.12056(13) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.32229(18) 0.49297(14) 0.03350(13) 0.0230(4) Uani 1 1 d . . . . .
H10A H 0.3813 0.4590 0.0177 0.034 Uiso 1 1 calc R U . . .
H10B H 0.2946 0.5379 -0.0107 0.034 Uiso 1 1 calc R U . . .
H10C H 0.2625 0.4526 0.0380 0.034 Uiso 1 1 calc R U . . .
C11 C 0.27179(19) 0.59287(14) 0.14141(15) 0.0256(4) Uani 1 1 d . . . . .
H11A H 0.2119 0.5525 0.1455 0.038 Uiso 1 1 calc R U . . .
H11B H 0.2452 0.6364 0.0956 0.038 Uiso 1 1 calc R U . . .
H11C H 0.2978 0.6239 0.1963 0.038 Uiso 1 1 calc R U . . .
C12 C 0.46151(18) 0.60261(13) 0.11645(14) 0.0232(4) Uani 1 1 d . . . . .
H12A H 0.4930 0.6266 0.1739 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4337 0.6515 0.0768 0.035 Uiso 1 1 calc R U . . .
H12C H 0.5183 0.5702 0.0960 0.035 Uiso 1 1 calc R U . . .
C13 C 0.54467(16) 0.40153(13) 0.21150(13) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.55049(18) 0.36503(14) 0.12322(14) 0.0239(4) Uani 1 1 d . . . . .
H14A H 0.4845 0.3298 0.0994 0.036 Uiso 1 1 calc R U . . .
H14B H 0.6157 0.3273 0.1294 0.036 Uiso 1 1 calc R U . . .
H14C H 0.5550 0.4146 0.0844 0.036 Uiso 1 1 calc R U . . .
C15 C 0.55139(19) 0.32285(14) 0.27431(15) 0.0265(5) Uani 1 1 d . . . . .
H15A H 0.5412 0.3446 0.3297 0.040 Uiso 1 1 calc R U . . .
H15B H 0.6235 0.2943 0.2828 0.040 Uiso 1 1 calc R U . . .
H15C H 0.4938 0.2796 0.2504 0.040 Uiso 1 1 calc R U . . .
C16 C 0.64120(17) 0.46485(14) 0.24545(15) 0.0250(4) Uani 1 1 d . . . . .
H16A H 0.6393 0.5135 0.2044 0.037 Uiso 1 1 calc R U . . .
H16B H 0.7105 0.4322 0.2526 0.037 Uiso 1 1 calc R U . . .
H16C H 0.6355 0.4892 0.3011 0.037 Uiso 1 1 calc R U . . .
C17 C 0.07250(18) 0.36061(14) 0.31548(15) 0.0246(4) Uani 1 1 d . . . . .
H17A H -0.0010 0.3885 0.2986 0.029 Uiso 1 1 calc R U . . .
H17B H 0.0756 0.3226 0.3666 0.029 Uiso 1 1 calc R U . . .
C18 C -0.01719(18) 0.31621(14) 0.13076(15) 0.0254(4) Uani 1 1 d . . . . .
C19 C 0.0060(2) 0.27491(17) 0.04937(15) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.0783 0.2942 0.0430 0.048 Uiso 1 1 calc R U . . .
H19B H -0.0504 0.2942 -0.0009 0.048 Uiso 1 1 calc R U . . .
H19C H 0.0047 0.2099 0.0538 0.048 Uiso 1 1 calc R U . . .
C20 C -0.1289(2) 0.28444(19) 0.14251(18) 0.0376(6) Uani 1 1 d . . . . .
H20A H -0.1316 0.2193 0.1407 0.056 Uiso 1 1 calc R U . . .
H20B H -0.1873 0.3085 0.0962 0.056 Uiso 1 1 calc R U . . .
H20C H -0.1393 0.3052 0.1982 0.056 Uiso 1 1 calc R U . . .
C21 C -0.0209(2) 0.41785(16) 0.11975(19) 0.0413(6) Uani 1 1 d . . . . .
H21A H -0.0371 0.4455 0.1709 0.062 Uiso 1 1 calc R U . . .
H21B H -0.0783 0.4337 0.0689 0.062 Uiso 1 1 calc R U . . .
H21C H 0.0503 0.4391 0.1125 0.062 Uiso 1 1 calc R U . . .
C22 C 0.10333(18) 0.17690(13) 0.26608(14) 0.0235(4) Uani 1 1 d . . . . .
C23 C 0.1129(2) 0.11070(14) 0.19591(15) 0.0270(5) Uani 1 1 d . . . . .
H23A H 0.0444 0.1105 0.1511 0.040 Uiso 1 1 calc R U . . .
H23B H 0.1265 0.0511 0.2209 0.040 Uiso 1 1 calc R U . . .
H23C H 0.1739 0.1280 0.1707 0.040 Uiso 1 1 calc R U . . .
C24 C 0.0030(2) 0.15383(16) 0.30231(18) 0.0373(6) Uani 1 1 d . . . . .
H24A H -0.0133 0.2038 0.3366 0.056 Uiso 1 1 calc R U . . .
H24B H 0.0192 0.1008 0.3387 0.056 Uiso 1 1 calc R U . . .
H24C H -0.0606 0.1422 0.2546 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2088(2) 0.17123(16) 0.33838(16) 0.0330(5) Uani 1 1 d . . . . .
H25A H 0.2723 0.1863 0.3152 0.049 Uiso 1 1 calc R U . . .
H25B H 0.2172 0.1107 0.3616 0.049 Uiso 1 1 calc R U . . .
H25C H 0.2039 0.2131 0.3843 0.049 Uiso 1 1 calc R U . . .
C26 C 0.33921(17) 0.20159(13) 0.09940(14) 0.0207(4) Uani 1 1 d . . . . .
C27 C 0.3618(2) 0.15675(16) 0.01987(15) 0.0330(5) Uani 1 1 d . . . . .
H27A H 0.2943 0.1560 -0.0260 0.050 Uiso 1 1 calc R U . . .
H27B H 0.3866 0.0956 0.0340 0.050 Uiso 1 1 calc R U . . .
H27C H 0.4189 0.1898 0.0004 0.050 Uiso 1 1 calc R U . . .
B1 B 0.24564(19) 0.42856(15) 0.29035(14) 0.0185(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 B1 1.975(2) . ?
Pd1 O1 2.1861(14) . ?
Pd1 P1 2.3256(5) . ?
Pd1 P2 2.3336(5) . ?
P1 C8 1.866(2) . ?
P1 C13 1.870(2) . ?
P1 C9 1.877(2) . ?
P2 C22 1.876(2) . ?
P2 C18 1.877(2) . ?
P2 C17 1.881(2) . ?
O1 C26 1.272(2) . ?
O2 C26 1.239(3) . ?
N1 C7 1.393(3) . ?
N1 B1 1.432(3) . ?
N1 C17 1.441(3) . ?
N2 C2 1.393(2) . ?
N2 B1 1.428(3) . ?
N2 C8 1.453(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.418(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.536(3) . ?
C9 C10 1.538(3) . ?
C9 C11 1.540(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.532(3) . ?
C13 C16 1.535(3) . ?
C13 C15 1.541(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(3) . ?
C18 C20 1.532(3) . ?
C18 C21 1.538(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(3) . ?
C22 C25 1.539(3) . ?
C22 C24 1.542(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Pd1 O1 174.99(7) . . ?
B1 Pd1 P1 77.32(7) . . ?
O1 Pd1 P1 100.17(4) . . ?
B1 Pd1 P2 79.00(7) . . ?
O1 Pd1 P2 103.05(4) . . ?
P1 Pd1 P2 155.805(18) . . ?
C8 P1 C13 104.18(9) . . ?
C8 P1 C9 103.77(9) . . ?
C13 P1 C9 113.64(9) . . ?
C8 P1 Pd1 107.98(7) . . ?
C13 P1 Pd1 115.59(6) . . ?
C9 P1 Pd1 110.60(7) . . ?
C22 P2 C18 113.12(10) . . ?
C22 P2 C17 102.17(10) . . ?
C18 P2 C17 104.84(10) . . ?
C22 P2 Pd1 117.98(7) . . ?
C18 P2 Pd1 110.24(7) . . ?
C17 P2 Pd1 107.12(7) . . ?
C26 O1 Pd1 116.90(13) . . ?
C7 N1 B1 108.74(17) . . ?
C7 N1 C17 128.45(17) . . ?
B1 N1 C17 122.17(17) . . ?
C2 N2 B1 109.14(17) . . ?
C2 N2 C8 128.99(17) . . ?
B1 N2 C8 121.42(16) . . ?
C3 C2 N2 131.36(19) . . ?
C3 C2 C7 120.77(18) . . ?
N2 C2 C7 107.84(17) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 N1 130.7(2) . . ?
C6 C7 C2 120.89(19) . . ?
N1 C7 C2 108.30(17) . . ?
N2 C8 P1 102.49(13) . . ?
N2 C8 H8A 111.3 . . ?
P1 C8 H8A 111.3 . . ?
N2 C8 H8B 111.3 . . ?
P1 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C12 C9 C10 111.18(16) . . ?
C12 C9 C11 109.12(16) . . ?
C10 C9 C11 107.34(17) . . ?
C12 C9 P1 113.37(14) . . ?
C10 C9 P1 108.18(13) . . ?
C11 C9 P1 107.41(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 110.10(17) . . ?
C14 C13 C15 108.56(17) . . ?
C16 C13 C15 109.15(17) . . ?
C14 C13 P1 109.76(14) . . ?
C16 C13 P1 114.68(14) . . ?
C15 C13 P1 104.30(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 P2 104.81(13) . . ?
N1 C17 H17A 110.8 . . ?
P2 C17 H17A 110.8 . . ?
N1 C17 H17B 110.8 . . ?
P2 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C19 C18 C20 109.85(19) . . ?
C19 C18 C21 108.2(2) . . ?
C20 C18 C21 108.7(2) . . ?
C19 C18 P2 109.19(15) . . ?
C20 C18 P2 115.10(17) . . ?
C21 C18 P2 105.56(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 108.31(19) . . ?
C23 C22 C24 109.97(18) . . ?
C25 C22 C24 109.7(2) . . ?
C23 C22 P2 110.06(15) . . ?
C25 C22 P2 104.74(14) . . ?
C24 C22 P2 113.85(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 O1 125.67(19) . . ?
O2 C26 C27 119.45(19) . . ?
O1 C26 C27 114.85(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 B1 N1 105.91(17) . . ?
N2 B1 Pd1 127.37(15) . . ?
N1 B1 Pd1 126.71(16) . . ?

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
B1 N2 C2 C3 177.8(2) . . . . ?
C8 N2 C2 C3 5.5(4) . . . . ?
B1 N2 C2 C7 -0.4(2) . . . . ?
C8 N2 C2 C7 -172.65(19) . . . . ?
N2 C2 C3 C4 -176.4(2) . . . . ?
C7 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -1.8(4) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 N1 178.0(2) . . . . ?
C5 C6 C7 C2 2.4(3) . . . . ?
B1 N1 C7 C6 -173.5(2) . . . . ?
C17 N1 C7 C6 -2.6(4) . . . . ?
B1 N1 C7 C2 2.5(2) . . . . ?
C17 N1 C7 C2 173.3(2) . . . . ?
C3 C2 C7 C6 -3.3(3) . . . . ?
N2 C2 C7 C6 175.11(19) . . . . ?
C3 C2 C7 N1 -179.71(18) . . . . ?
N2 C2 C7 N1 -1.3(2) . . . . ?
C2 N2 C8 P1 -172.99(17) . . . . ?
B1 N2 C8 P1 15.6(2) . . . . ?
C13 P1 C8 N2 -142.11(13) . . . . ?
C9 P1 C8 N2 98.69(14) . . . . ?
Pd1 P1 C8 N2 -18.72(14) . . . . ?
C8 P1 C9 C12 70.71(16) . . . . ?
C13 P1 C9 C12 -41.78(17) . . . . ?
Pd1 P1 C9 C12 -173.72(12) . . . . ?
C8 P1 C9 C10 -165.50(14) . . . . ?
C13 P1 C9 C10 82.01(16) . . . . ?
Pd1 P1 C9 C10 -49.93(15) . . . . ?
C8 P1 C9 C11 -49.92(16) . . . . ?
C13 P1 C9 C11 -162.41(14) . . . . ?
Pd1 P1 C9 C11 65.65(14) . . . . ?
C8 P1 C13 C14 -167.92(14) . . . . ?
C9 P1 C13 C14 -55.67(16) . . . . ?
Pd1 P1 C13 C14 73.78(14) . . . . ?
C8 P1 C13 C16 -43.38(17) . . . . ?
C9 P1 C13 C16 68.87(17) . . . . ?
Pd1 P1 C13 C16 -161.67(13) . . . . ?
C8 P1 C13 C15 75.94(15) . . . . ?
C9 P1 C13 C15 -171.81(13) . . . . ?
Pd1 P1 C13 C15 -42.35(15) . . . . ?
C7 N1 C17 P2 -174.66(17) . . . . ?
B1 N1 C17 P2 -4.9(2) . . . . ?
C22 P2 C17 N1 127.98(15) . . . . ?
C18 P2 C17 N1 -113.81(15) . . . . ?
Pd1 P2 C17 N1 3.33(16) . . . . ?
C22 P2 C18 C19 -77.20(17) . . . . ?
C17 P2 C18 C19 172.29(15) . . . . ?
Pd1 P2 C18 C19 57.32(16) . . . . ?
C22 P2 C18 C20 46.8(2) . . . . ?
C17 P2 C18 C20 -63.66(18) . . . . ?
Pd1 P2 C18 C20 -178.63(15) . . . . ?
C22 P2 C18 C21 166.66(16) . . . . ?
C17 P2 C18 C21 56.16(19) . . . . ?
Pd1 P2 C18 C21 -58.82(18) . . . . ?
C18 P2 C22 C23 61.20(18) . . . . ?
C17 P2 C22 C23 173.34(16) . . . . ?
Pd1 P2 C22 C23 -69.56(17) . . . . ?
C18 P2 C22 C25 177.43(15) . . . . ?
C17 P2 C22 C25 -70.42(16) . . . . ?
Pd1 P2 C22 C25 46.67(16) . . . . ?
C18 P2 C22 C24 -62.8(2) . . . . ?
C17 P2 C22 C24 49.4(2) . . . . ?
Pd1 P2 C22 C24 166.46(15) . . . . ?
Pd1 O1 C26 O2 5.6(3) . . . . ?
Pd1 O1 C26 C27 -172.25(14) . . . . ?
C2 N2 B1 N1 1.9(2) . . . . ?
C8 N2 B1 N1 174.83(17) . . . . ?
C2 N2 B1 Pd1 -177.16(15) . . . . ?
C8 N2 B1 Pd1 -4.2(3) . . . . ?
C7 N1 B1 N2 -2.7(2) . . . . ?
C17 N1 B1 N2 -174.20(18) . . . . ?
C7 N1 B1 Pd1 176.34(15) . . . . ?
C17 N1 B1 Pd1 4.8(3) . . . . ?

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_007a-17078
_database_code_depnum_ccdc_archive 'CCDC 2108774'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;


_vrf_RINTA01_007a-17078          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was very small; the diffraction data was not ideal 
due to crystal quality. The numerous solvent molecules in the crystal 
lattice caused the crystals to dissolve into the immersion oil during screening.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 B Cl N2 Ni P2'
_chemical_formula_sum            'C32 H52 B Cl N2 Ni P2'
_chemical_formula_weight         631.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   26.0265(8)
_cell_length_b                   26.0265(8)
_cell_length_c                   26.0801(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15299.3(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    24805
_cell_measurement_theta_min      3.3380
_cell_measurement_theta_max      66.2950

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             6084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.595
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            176751
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.1947
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.396
_diffrn_reflns_theta_max         67.287
_diffrn_reflns_theta_full        67.287
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3048
_reflns_number_gt                2349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 

The program SQUEEZE (see A.L.Spek, J. Appl. Cryst. 2015, C71, 9-18) 
was used to compensate for the contribution of disordered 
solvents contained in voids within the crystal lattice from the diffraction 
intensities. This procedure was applied to the data file and the submitted 
model is based on the solvent removed data. The total electron density 
found in the voids was 244 e/A³. See "_platon_squeeze_details" in this .cif for 
more information. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+127.9881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3048
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.75579(4) 0.6667 0.4167 0.0440(3) Uani 1 2 d S T P . .
Cl1 Cl 0.84189(6) 0.6667 0.4167 0.0573(5) Uani 1 2 d S T P . .
P19 P 0.70768(5) 0.60002(5) 0.35895(5) 0.0466(3) Uani 1 1 d . . . . .
N1 N 0.63147(16) 0.63116(17) 0.38634(14) 0.0460(9) Uani 1 1 d . . . . .
B1 B 0.6827(3) 0.6667 0.4167 0.0469(17) Uani 1 2 d S T P . .
C2 C 0.5877(2) 0.6448(2) 0.39759(18) 0.0513(12) Uani 1 1 d . . . . .
C3 C 0.5304(2) 0.6216(3) 0.3786(2) 0.0626(14) Uani 1 1 d . . . . .
H3 H 0.5153 0.5917 0.3530 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4960(3) 0.6439(3) 0.3985(2) 0.0797(18) Uani 1 1 d . . . . .
H4 H 0.4562 0.6279 0.3872 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6332(2) 0.5920(2) 0.34745(18) 0.0511(12) Uani 1 1 d . . . . .
H5A H 0.6303 0.6051 0.3125 0.061 Uiso 1 1 calc R U . . .
H5B H 0.6011 0.5505 0.3525 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7453(2) 0.6185(2) 0.29686(17) 0.0521(12) Uani 1 1 d . . . . .
H6 H 0.7836 0.6189 0.3017 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7611(2) 0.6818(2) 0.28208(18) 0.0569(13) Uani 1 1 d . . . . .
H7A H 0.7242 0.6838 0.2794 0.068 Uiso 1 1 calc R U . . .
H7B H 0.7859 0.7094 0.3095 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7946(3) 0.7014(3) 0.23129(19) 0.0638(14) Uani 1 1 d . . . . .
H8A H 0.8007 0.7409 0.2219 0.077 Uiso 1 1 calc R U . . .
H8B H 0.8340 0.7048 0.2352 0.077 Uiso 1 1 calc R U . . .
C9 C 0.7605(3) 0.6575(3) 0.18891(19) 0.0713(16) Uani 1 1 d . . . . .
H9A H 0.7841 0.6701 0.1569 0.086 Uiso 1 1 calc R U . . .
H9B H 0.7228 0.6570 0.1826 0.086 Uiso 1 1 calc R U . . .
C10 C 0.7473(3) 0.5954(3) 0.20317(19) 0.0698(16) Uani 1 1 d . . . . .
H10A H 0.7851 0.5952 0.2071 0.084 Uiso 1 1 calc R U . . .
H10B H 0.7244 0.5675 0.1752 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7119(2) 0.5744(2) 0.25308(17) 0.0587(13) Uani 1 1 d . . . . .
H11A H 0.7056 0.5348 0.2623 0.070 Uiso 1 1 calc R U . . .
H11B H 0.6726 0.5710 0.2482 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6600(2) 0.5088(2) 0.4288(2) 0.0639(14) Uani 1 1 d . . . . .
H13A H 0.6879 0.5372 0.4544 0.077 Uiso 1 1 calc R U . . .
H13B H 0.6242 0.5129 0.4284 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6427(3) 0.4462(3) 0.4449(3) 0.0805(18) Uani 1 1 d . . . . .
H14A H 0.6121 0.4175 0.4212 0.097 Uiso 1 1 calc R U . . .
H14B H 0.6255 0.4385 0.4798 0.097 Uiso 1 1 calc R U . . .
C15 C 0.6964(2) 0.4378(2) 0.4444(2) 0.0712(16) Uani 1 1 d . . . . .
H15A H 0.7258 0.4645 0.4699 0.085 Uiso 1 1 calc R U . . .
H15B H 0.6841 0.3964 0.4538 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7241(3) 0.4513(2) 0.3919(2) 0.0661(14) Uani 1 1 d . . . . .
H16A H 0.6956 0.4226 0.3669 0.079 Uiso 1 1 calc R U . . .
H16B H 0.7597 0.4467 0.3922 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7421(2) 0.5145(2) 0.3750(2) 0.0575(13) Uani 1 1 d . . . . .
H17A H 0.7732 0.5434 0.3982 0.069 Uiso 1 1 calc R U . . .
H17B H 0.7587 0.5215 0.3398 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6891(2) 0.5243(2) 0.37574(18) 0.0492(11) Uani 1 1 d . . . . .
H18 H 0.6595 0.4967 0.3503 0.059 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 B1 1.902(8) . ?
Ni1 P19 2.1612(12) 11_565 ?
Ni1 P19 2.1611(12) . ?
Ni1 Cl1 2.2411(19) . ?
P19 C6 1.828(5) . ?
P19 C18 1.832(5) . ?
P19 C5 1.866(5) . ?
N1 C2 1.382(6) . ?
N1 B1 1.423(6) . ?
N1 C5 1.455(6) . ?
B1 N1 1.423(6) 11_565 ?
C2 C3 1.391(7) . ?
C2 C2 1.402(9) 11_565 ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C4 1.396(11) 11_565 ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(7) . ?
C6 C11 1.542(7) . ?
C6 H6 1.0000 . ?
C7 C8 1.526(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.515(7) . ?
C13 C18 1.533(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?

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
B1 Ni1 P19 79.75(4) . 11_565 ?
B1 Ni1 P19 79.75(4) . . ?
P19 Ni1 P19 159.49(8) 11_565 . ?
B1 Ni1 Cl1 180.0 . . ?
P19 Ni1 Cl1 100.25(4) 11_565 . ?
P19 Ni1 Cl1 100.25(4) . . ?
C6 P19 C18 108.3(2) . . ?
C6 P19 C5 106.1(2) . . ?
C18 P19 C5 102.6(2) . . ?
C6 P19 Ni1 112.73(17) . . ?
C18 P19 Ni1 115.61(16) . . ?
C5 P19 Ni1 110.74(15) . . ?
C2 N1 B1 109.9(4) . . ?
C2 N1 C5 130.2(4) . . ?
B1 N1 C5 119.6(4) . . ?
N1 B1 N1 104.5(6) . 11_565 ?
N1 B1 Ni1 127.8(3) . . ?
N1 B1 Ni1 127.8(3) 11_565 . ?
N1 C2 C3 131.0(4) . . ?
N1 C2 C2 107.9(2) . 11_565 ?
C3 C2 C2 121.0(3) . 11_565 ?
C4 C3 C2 117.6(5) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C4 121.3(3) . 11_565 ?
C3 C4 H4 119.4 . . ?
C4 C4 H4 119.4 11_565 . ?
N1 C5 P19 101.8(3) . . ?
N1 C5 H5A 111.4 . . ?
P19 C5 H5A 111.4 . . ?
N1 C5 H5B 111.4 . . ?
P19 C5 H5B 111.4 . . ?
H5A C5 H5B 109.3 . . ?
C7 C6 C11 111.2(4) . . ?
C7 C6 P19 109.0(3) . . ?
C11 C6 P19 115.5(4) . . ?
C7 C6 H6 106.9 . . ?
C11 C6 H6 106.9 . . ?
P19 C6 H6 106.9 . . ?
C8 C7 C6 112.3(4) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 111.1(5) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.1(4) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.3(4) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C6 110.5(5) . . ?
C10 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C14 C13 C18 112.0(5) . . ?
C14 C13 H13A 109.2 . . ?
C18 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C18 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.6(5) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 110.1(5) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 111.4(4) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.1(4) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 109.8(4) . . ?
C17 C18 P19 113.8(3) . . ?
C13 C18 P19 109.2(3) . . ?
C17 C18 H18 108.0 . . ?
C13 C18 H18 108.0 . . ?
P19 C18 H18 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 B1 N1 0.3(2) . . . 11_565 ?
C5 N1 B1 N1 175.4(4) . . . 11_565 ?
C2 N1 B1 Ni1 -179.7(2) . . . . ?
C5 N1 B1 Ni1 -4.6(4) . . . . ?
B1 N1 C2 C3 -179.1(5) . . . . ?
C5 N1 C2 C3 6.5(9) . . . . ?
B1 N1 C2 C2 -0.8(6) . . . 11_565 ?
C5 N1 C2 C2 -175.2(5) . . . 11_565 ?
N1 C2 C3 C4 178.7(6) . . . . ?
C2 C2 C3 C4 0.6(9) 11_565 . . . ?
C2 C3 C4 C4 2.3(12) . . . 11_565 ?
C2 N1 C5 P19 179.8(4) . . . . ?
B1 N1 C5 P19 5.8(4) . . . . ?
C6 P19 C5 N1 -127.8(3) . . . . ?
C18 P19 C5 N1 118.7(3) . . . . ?
Ni1 P19 C5 N1 -5.2(3) . . . . ?
C18 P19 C6 C7 179.9(3) . . . . ?
C5 P19 C6 C7 70.4(4) . . . . ?
Ni1 P19 C6 C7 -50.9(4) . . . . ?
C18 P19 C6 C11 53.8(4) . . . . ?
C5 P19 C6 C11 -55.7(4) . . . . ?
Ni1 P19 C6 C11 -177.0(3) . . . . ?
C11 C6 C7 C8 -53.3(6) . . . . ?
P19 C6 C7 C8 178.2(4) . . . . ?
C6 C7 C8 C9 54.2(6) . . . . ?
C7 C8 C9 C10 -56.1(6) . . . . ?
C8 C9 C10 C11 58.0(6) . . . . ?
C9 C10 C11 C6 -56.6(6) . . . . ?
C7 C6 C11 C10 54.0(5) . . . . ?
P19 C6 C11 C10 179.0(3) . . . . ?
C18 C13 C14 C15 57.0(7) . . . . ?
C13 C14 C15 C16 -57.4(7) . . . . ?
C14 C15 C16 C17 57.5(6) . . . . ?
C15 C16 C17 C18 -56.9(6) . . . . ?
C16 C17 C18 C13 54.5(6) . . . . ?
C16 C17 C18 P19 177.2(3) . . . . ?
C14 C13 C18 C17 -55.4(6) . . . . ?
C14 C13 C18 P19 179.2(4) . . . . ?
C6 P19 C18 C17 54.5(4) . . . . ?
C5 P19 C18 C17 166.3(4) . . . . ?
Ni1 P19 C18 C17 -73.1(4) . . . . ?
C6 P19 C18 C13 177.5(3) . . . . ?
C5 P19 C18 C13 -70.7(4) . . . . ?
Ni1 P19 C18 C13 49.9(4) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.068




####################################################################### 
# 
# 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_007a-20077
_database_code_depnum_ccdc_archive 'CCDC 2107493'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H47 B N2 P2 Pd'
_chemical_formula_sum            'C25 H47 B N2 P2 Pd'
_chemical_formula_weight         554.79

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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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. 
;

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                   11.91390(10)
_cell_length_b                   14.4308(2)
_cell_length_c                   32.1655(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5530.12(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    51752
_cell_measurement_theta_min      2.7170
_cell_measurement_theta_max      66.4360

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.600
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 22.2
_diffrn_reflns_number            189181
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4890
_reflns_number_gt                4403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
  
The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+12.6260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4890
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.48958(2) 0.56655(2) 0.65114(2) 0.02288(10) Uani 1 1 d . . . . .
P1 P 0.33987(7) 0.66174(6) 0.66621(3) 0.02370(18) Uani 1 1 d . . . . .
P2 P 0.62870(7) 0.50915(6) 0.60859(2) 0.02414(19) Uani 1 1 d . . . . .
N1 N 0.4194(2) 0.73441(19) 0.59730(8) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.5803(2) 0.6685(2) 0.57328(9) 0.0305(6) Uani 1 1 d . . . . .
C1 C 0.4858(3) 0.4640(3) 0.70111(11) 0.0313(8) Uani 1 1 d . . . . .
H1A H 0.4299 0.4823 0.7219 0.047 Uiso 1 1 calc R U . . .
H1B H 0.5600 0.4604 0.7142 0.047 Uiso 1 1 calc R U . . .
H1C H 0.4659 0.4033 0.6896 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3176(3) 0.7427(2) 0.62130(10) 0.0293(7) Uani 1 1 d . . . . .
H2A H 0.2515 0.7239 0.6047 0.035 Uiso 1 1 calc R U . . .
H2B H 0.3067 0.8071 0.6311 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6699(3) 0.6014(3) 0.57046(12) 0.0354(8) Uani 1 1 d . . . . .
H3A H 0.7428 0.6296 0.5781 0.042 Uiso 1 1 calc R U . . .
H3B H 0.6755 0.5758 0.5420 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4492(3) 0.7798(2) 0.56042(10) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.3980(3) 0.8515(2) 0.53947(11) 0.0340(8) Uani 1 1 d . . . . .
H5 H 0.3305 0.8786 0.5494 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4496(4) 0.8829(3) 0.50291(12) 0.0422(10) Uani 1 1 d . . . . .
H6 H 0.4158 0.9317 0.4875 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5487(4) 0.8444(3) 0.48878(11) 0.0409(9) Uani 1 1 d . . . . .
H7 H 0.5823 0.8682 0.4642 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6008(3) 0.7713(3) 0.50980(11) 0.0357(8) Uani 1 1 d . . . . .
H8 H 0.6685 0.7448 0.4998 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5502(3) 0.7388(2) 0.54574(10) 0.0292(7) Uani 1 1 d . . . . .
C10 C 0.1999(3) 0.6022(2) 0.66962(11) 0.0306(8) Uani 1 1 d . . . . .
C11 C 0.2037(3) 0.5261(3) 0.63594(13) 0.0403(9) Uani 1 1 d . . . . .
H11A H 0.2181 0.5545 0.6088 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1317 0.4934 0.6352 0.060 Uiso 1 1 calc R U . . .
H11C H 0.2639 0.4821 0.6424 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0985(3) 0.6650(3) 0.66100(13) 0.0390(9) Uani 1 1 d . . . . .
H12A H 0.1004 0.7183 0.6799 0.059 Uiso 1 1 calc R U . . .
H12B H 0.0291 0.6300 0.6655 0.059 Uiso 1 1 calc R U . . .
H12C H 0.1013 0.6867 0.6322 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1856(3) 0.5563(3) 0.71224(13) 0.0381(9) Uani 1 1 d . . . . .
H13A H 0.2525 0.5196 0.7187 0.057 Uiso 1 1 calc R U . . .
H13B H 0.1196 0.5158 0.7117 0.057 Uiso 1 1 calc R U . . .
H13C H 0.1754 0.6042 0.7335 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3654(3) 0.7421(2) 0.71093(10) 0.0281(7) Uani 1 1 d . . . . .
C15 C 0.2656(3) 0.8036(2) 0.72226(11) 0.0340(8) Uani 1 1 d . . . . .
H15A H 0.2394 0.8364 0.6974 0.051 Uiso 1 1 calc R U . . .
H15B H 0.2886 0.8488 0.7433 0.051 Uiso 1 1 calc R U . . .
H15C H 0.2047 0.7652 0.7333 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4663(3) 0.8023(3) 0.69814(12) 0.0359(8) Uani 1 1 d . . . . .
H16A H 0.5302 0.7623 0.6914 0.054 Uiso 1 1 calc R U . . .
H16B H 0.4866 0.8435 0.7212 0.054 Uiso 1 1 calc R U . . .
H16C H 0.4463 0.8394 0.6737 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4009(4) 0.6861(3) 0.74949(11) 0.0382(9) Uani 1 1 d . . . . .
H17A H 0.3381 0.6472 0.7587 0.057 Uiso 1 1 calc R U . . .
H17B H 0.4220 0.7287 0.7719 0.057 Uiso 1 1 calc R U . . .
H17C H 0.4651 0.6466 0.7425 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5654(4) 0.4187(3) 0.57356(12) 0.0401(9) Uani 1 1 d . . . . .
C19 C 0.4659(4) 0.4665(3) 0.55128(13) 0.0486(10) Uani 1 1 d . . . . .
H19A H 0.4133 0.4907 0.5720 0.073 Uiso 1 1 calc R U . . .
H19B H 0.4273 0.4214 0.5335 0.073 Uiso 1 1 calc R U . . .
H19C H 0.4941 0.5177 0.5342 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6474(4) 0.3775(3) 0.54149(12) 0.0427(9) Uani 1 1 d . . . . .
H20A H 0.6832 0.4278 0.5259 0.064 Uiso 1 1 calc R U . . .
H20B H 0.6062 0.3373 0.5223 0.064 Uiso 1 1 calc R U . . .
H20C H 0.7050 0.3413 0.5559 0.064 Uiso 1 1 calc R U . . .
C21 C 0.5123(4) 0.3404(3) 0.59918(14) 0.0477(11) Uani 1 1 d . . . . .
H21A H 0.5712 0.3068 0.6142 0.072 Uiso 1 1 calc R U . . .
H21B H 0.4728 0.2977 0.5806 0.072 Uiso 1 1 calc R U . . .
H21C H 0.4590 0.3667 0.6191 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7649(3) 0.4712(3) 0.63131(12) 0.0421(9) Uani 1 1 d . . . . .
C23 C 0.7902(4) 0.5402(4) 0.66564(14) 0.0544(12) Uani 1 1 d . . . . .
H23A H 0.7972 0.6025 0.6537 0.082 Uiso 1 1 calc R U . . .
H23B H 0.8608 0.5232 0.6793 0.082 Uiso 1 1 calc R U . . .
H23C H 0.7291 0.5396 0.6860 0.082 Uiso 1 1 calc R U . . .
C24 C 0.8644(3) 0.4684(3) 0.60092(13) 0.0428(10) Uani 1 1 d . . . . .
H24A H 0.8465 0.4270 0.5777 0.064 Uiso 1 1 calc R U . . .
H24B H 0.9312 0.4454 0.6154 0.064 Uiso 1 1 calc R U . . .
H24C H 0.8789 0.5309 0.5903 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7511(4) 0.3736(3) 0.65133(14) 0.0527(11) Uani 1 1 d . . . . .
H25A H 0.6827 0.3724 0.6682 0.079 Uiso 1 1 calc R U . . .
H25B H 0.8162 0.3602 0.6690 0.079 Uiso 1 1 calc R U . . .
H25C H 0.7457 0.3267 0.6294 0.079 Uiso 1 1 calc R U . . .
B1 B 0.4981(3) 0.6631(3) 0.60550(13) 0.0298(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 B1 2.027(4) . ?
Pd1 C1 2.185(4) . ?
Pd1 P1 2.3030(8) . ?
Pd1 P2 2.3035(8) . ?
P1 C14 1.872(3) . ?
P1 C2 1.876(3) . ?
P1 C10 1.879(4) . ?
P2 C22 1.862(4) . ?
P2 C3 1.876(4) . ?
P2 C18 1.882(4) . ?
N1 C4 1.400(4) . ?
N1 B1 1.417(5) . ?
N1 C2 1.443(4) . ?
N2 C9 1.394(4) . ?
N2 B1 1.428(5) . ?
N2 C3 1.443(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.378(5) . ?
C4 C9 1.421(5) . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C10 C13 1.532(5) . ?
C10 C12 1.535(5) . ?
C10 C11 1.543(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.529(5) . ?
C14 C16 1.539(5) . ?
C14 C17 1.540(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.535(6) . ?
C18 C20 1.540(5) . ?
C18 C19 1.547(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.517(6) . ?
C22 C24 1.537(5) . ?
C22 C25 1.558(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Pd1 C1 178.09(15) . . ?
B1 Pd1 P1 77.36(12) . . ?
C1 Pd1 P1 103.49(10) . . ?
B1 Pd1 P2 77.33(12) . . ?
C1 Pd1 P2 102.02(10) . . ?
P1 Pd1 P2 153.74(3) . . ?
C14 P1 C2 103.24(15) . . ?
C14 P1 C10 112.50(16) . . ?
C2 P1 C10 101.76(16) . . ?
C14 P1 Pd1 113.90(11) . . ?
C2 P1 Pd1 108.57(11) . . ?
C10 P1 Pd1 115.28(11) . . ?
C22 P2 C3 103.71(18) . . ?
C22 P2 C18 112.4(2) . . ?
C3 P2 C18 101.86(18) . . ?
C22 P2 Pd1 119.98(13) . . ?
C3 P2 Pd1 108.75(12) . . ?
C18 P2 Pd1 108.47(13) . . ?
C4 N1 B1 109.2(3) . . ?
C4 N1 C2 128.9(3) . . ?
B1 N1 C2 121.1(3) . . ?
C9 N2 B1 108.9(3) . . ?
C9 N2 C3 129.7(3) . . ?
B1 N2 C3 121.1(3) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 P1 104.0(2) . . ?
N1 C2 H2A 111.0 . . ?
P1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
P1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
N2 C3 P2 104.0(2) . . ?
N2 C3 H3A 111.0 . . ?
P2 C3 H3A 111.0 . . ?
N2 C3 H3B 111.0 . . ?
P2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 N1 130.8(3) . . ?
C5 C4 C9 121.6(3) . . ?
N1 C4 C9 107.6(3) . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 N2 131.6(4) . . ?
C8 C9 C4 120.3(3) . . ?
N2 C9 C4 108.0(3) . . ?
C13 C10 C12 109.2(3) . . ?
C13 C10 C11 108.9(3) . . ?
C12 C10 C11 108.4(3) . . ?
C13 C10 P1 110.4(3) . . ?
C12 C10 P1 114.7(2) . . ?
C11 C10 P1 105.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 110.1(3) . . ?
C15 C14 C17 109.1(3) . . ?
C16 C14 C17 107.3(3) . . ?
C15 C14 P1 114.6(2) . . ?
C16 C14 P1 105.7(2) . . ?
C17 C14 P1 109.8(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 109.7(3) . . ?
C21 C18 C19 105.1(3) . . ?
C20 C18 C19 110.4(3) . . ?
C21 C18 P2 110.7(3) . . ?
C20 C18 P2 114.5(3) . . ?
C19 C18 P2 106.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.1(4) . . ?
C23 C22 C25 108.3(4) . . ?
C24 C22 C25 108.7(4) . . ?
C23 C22 P2 105.4(3) . . ?
C24 C22 P2 115.5(3) . . ?
C25 C22 P2 109.6(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 B1 N2 106.2(3) . . ?
N1 B1 Pd1 126.9(3) . . ?
N2 B1 Pd1 126.7(3) . . ?

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
C4 N1 C2 P1 -179.6(3) . . . . ?
B1 N1 C2 P1 11.6(4) . . . . ?
C14 P1 C2 N1 106.6(2) . . . . ?
C10 P1 C2 N1 -136.6(2) . . . . ?
Pd1 P1 C2 N1 -14.6(2) . . . . ?
C9 N2 C3 P2 -162.1(3) . . . . ?
B1 N2 C3 P2 10.5(4) . . . . ?
C22 P2 C3 N2 -143.7(3) . . . . ?
C18 P2 C3 N2 99.5(3) . . . . ?
Pd1 P2 C3 N2 -14.9(3) . . . . ?
B1 N1 C4 C5 178.5(4) . . . . ?
C2 N1 C4 C5 8.7(6) . . . . ?
B1 N1 C4 C9 -2.0(4) . . . . ?
C2 N1 C4 C9 -171.8(3) . . . . ?
N1 C4 C5 C6 179.4(3) . . . . ?
C9 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 1.3(6) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 N2 -179.9(4) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
B1 N2 C9 C8 -179.8(4) . . . . ?
C3 N2 C9 C8 -6.5(6) . . . . ?
B1 N2 C9 C4 0.7(4) . . . . ?
C3 N2 C9 C4 174.0(3) . . . . ?
C5 C4 C9 C8 0.7(5) . . . . ?
N1 C4 C9 C8 -178.8(3) . . . . ?
C5 C4 C9 N2 -179.7(3) . . . . ?
N1 C4 C9 N2 0.8(4) . . . . ?
C14 P1 C10 C13 -51.8(3) . . . . ?
C2 P1 C10 C13 -161.7(2) . . . . ?
Pd1 P1 C10 C13 81.0(3) . . . . ?
C14 P1 C10 C12 72.0(3) . . . . ?
C2 P1 C10 C12 -37.8(3) . . . . ?
Pd1 P1 C10 C12 -155.1(2) . . . . ?
C14 P1 C10 C11 -169.0(2) . . . . ?
C2 P1 C10 C11 81.1(3) . . . . ?
Pd1 P1 C10 C11 -36.1(3) . . . . ?
C2 P1 C14 C15 64.3(3) . . . . ?
C10 P1 C14 C15 -44.6(3) . . . . ?
Pd1 P1 C14 C15 -178.1(2) . . . . ?
C2 P1 C14 C16 -57.1(3) . . . . ?
C10 P1 C14 C16 -166.0(2) . . . . ?
Pd1 P1 C14 C16 60.4(2) . . . . ?
C2 P1 C14 C17 -172.6(2) . . . . ?
C10 P1 C14 C17 78.5(3) . . . . ?
Pd1 P1 C14 C17 -55.0(3) . . . . ?
C22 P2 C18 C21 76.5(3) . . . . ?
C3 P2 C18 C21 -173.2(3) . . . . ?
Pd1 P2 C18 C21 -58.5(3) . . . . ?
C22 P2 C18 C20 -48.2(4) . . . . ?
C3 P2 C18 C20 62.2(3) . . . . ?
Pd1 P2 C18 C20 176.8(3) . . . . ?
C22 P2 C18 C19 -170.1(3) . . . . ?
C3 P2 C18 C19 -59.7(3) . . . . ?
Pd1 P2 C18 C19 54.9(3) . . . . ?
C3 P2 C22 C23 83.6(3) . . . . ?
C18 P2 C22 C23 -167.2(3) . . . . ?
Pd1 P2 C22 C23 -38.0(3) . . . . ?
C3 P2 C22 C24 -37.0(4) . . . . ?
C18 P2 C22 C24 72.3(4) . . . . ?
Pd1 P2 C22 C24 -158.5(3) . . . . ?
C3 P2 C22 C25 -160.1(3) . . . . ?
C18 P2 C22 C25 -50.9(3) . . . . ?
Pd1 P2 C22 C25 78.4(3) . . . . ?
C4 N1 B1 N2 2.4(4) . . . . ?
C2 N1 B1 N2 173.1(3) . . . . ?
C4 N1 B1 Pd1 -173.4(3) . . . . ?
C2 N1 B1 Pd1 -2.7(5) . . . . ?
C9 N2 B1 N1 -1.9(4) . . . . ?
C3 N2 B1 N1 -175.9(3) . . . . ?
C9 N2 B1 Pd1 173.9(3) . . . . ?
C3 N2 B1 Pd1 -0.1(5) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.082


