# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_pbp-pdcl-mq
_database_code_depnum_ccdc_archive 'CCDC 1957714'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pd-Cl
_chemical_formula_moiety         'C24 H44 B Cl N2 P2 Pd, C H2 Cl2, C3 H7'
_chemical_formula_sum            'C28 H53 B Cl3 N2 P2 Pd'
_chemical_formula_weight         703.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 P1 B1 Pd1 Cl1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1561(2)
_cell_length_b                   30.3997(7)
_cell_length_c                   14.3424(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.997(2)
_cell_angle_gamma                90
_cell_volume                     3547.45(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12921
_cell_measurement_temperature    289.00(10)
_cell_measurement_theta_max      28.3440
_cell_measurement_theta_min      3.9650
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35003
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.063
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      289.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0528
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  35.00   1.00    7.49    --   15.98 -38.00-120.00   88
  2  ω    -20.00  55.00   1.00    7.49    --   15.98 -99.00 -60.00   75
  3  ω     -3.00  85.00   1.00    7.49    --   15.98  38.00 150.00   88
  4  ω    -55.00  45.00   1.00    7.49    --   15.98 -19.00 -30.00  100
  5  ω    -13.00  87.00   1.00    7.49    --   15.98  19.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402950000
_diffrn_orient_matrix_UB_12      0.0012194000
_diffrn_orient_matrix_UB_13      -0.0453815000
_diffrn_orient_matrix_UB_21      -0.0563305000
_diffrn_orient_matrix_UB_22      0.0154838000
_diffrn_orient_matrix_UB_23      0.0164092000
_diffrn_orient_matrix_UB_31      0.0529202000
_diffrn_orient_matrix_UB_32      0.0174107000
_diffrn_orient_matrix_UB_33      -0.0114010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6708
_reflns_number_total             8576
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+7.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30
 1.5 with sigma of 0.02
 C29-C31
 2.3 with sigma of 0.02
 C30-C31
 1.6 with sigma of 0.02
3. Rigid bond restraints
 C29, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C25(H25A,H25B), C29(H29A,H29B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C15(H15A,H15B,H15C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45522(4) 0.31210(2) 0.26073(2) 0.03595(10) Uani 1 1 d . . . . .
P2 P 0.35123(13) 0.25379(4) 0.34493(7) 0.0363(2) Uani 1 1 d . . . . .
P1 P 0.52031(13) 0.38521(4) 0.23201(8) 0.0369(2) Uani 1 1 d . . . . .
Cl1 Cl 0.58866(19) 0.27338(4) 0.13722(9) 0.0679(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4403(5) 0.43063(11) 0.7781(2) 0.1783(13) Uani 1 1 d . . . . .
N2 N 0.2568(5) 0.32466(12) 0.4315(2) 0.0431(9) Uani 1 1 d . . . . .
Cl2 Cl 0.5826(5) 0.45835(13) 0.6067(3) 0.2061(17) Uani 1 1 d . . . . .
N1 N 0.3145(4) 0.38985(11) 0.3640(2) 0.0431(9) Uani 1 1 d . . . . .
C6 C 0.1879(5) 0.35791(15) 0.4819(3) 0.0437(10) Uani 1 1 d . . . . .
C1 C 0.2232(5) 0.39863(15) 0.4401(3) 0.0440(10) Uani 1 1 d . . . . .
C7 C 0.3845(6) 0.42026(15) 0.3010(4) 0.0536(12) Uani 1 1 d . . . . .
H7A H 0.447568 0.442858 0.335076 0.064 Uiso 1 1 calc R . . . .
H7B H 0.299419 0.434169 0.260511 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4789(7) 0.40533(16) 0.1099(3) 0.0579(13) Uani 1 1 d . . . . .
C2 C 0.1673(6) 0.43736(17) 0.4756(4) 0.0549(12) Uani 1 1 d . . . . .
H2 H 0.189088 0.464187 0.447858 0.066 Uiso 1 1 calc R . . . .
C21 C 0.5128(6) 0.21655(16) 0.4003(3) 0.0503(11) Uani 1 1 d . . . . .
C17 C 0.1772(5) 0.22380(16) 0.2813(3) 0.0492(11) Uani 1 1 d . . . . .
B1 B 0.3373(6) 0.34347(16) 0.3560(3) 0.0396(11) Uani 1 1 d . . . . .
C5 C 0.0978(6) 0.35613(18) 0.5602(3) 0.0558(13) Uani 1 1 d . . . . .
H5 H 0.075301 0.329435 0.588316 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2557(7) 0.27786(15) 0.4480(3) 0.0556(13) Uani 1 1 d . . . . .
H8A H 0.144294 0.267171 0.451708 0.067 Uiso 1 1 calc R . . . .
H8B H 0.319324 0.270564 0.505576 0.067 Uiso 1 1 calc R . . . .
C13 C 0.7324(6) 0.39890(18) 0.2828(4) 0.0606(13) Uani 1 1 d . . . . .
C3 C 0.0763(7) 0.43526(19) 0.5549(4) 0.0660(15) Uani 1 1 d . . . . .
H3 H 0.038338 0.461096 0.580601 0.079 Uiso 1 1 calc R . . . .
C4 C 0.0424(7) 0.3954(2) 0.5953(4) 0.0664(15) Uani 1 1 d . . . . .
H4 H -0.019227 0.394947 0.647435 0.080 Uiso 1 1 calc R . . . .
C10 C 0.4752(8) 0.45534(17) 0.0986(4) 0.0698(16) Uani 1 1 d . . . . .
H10A H 0.395836 0.467577 0.137673 0.105 Uiso 1 1 calc GR . . . .
H10B H 0.445594 0.462666 0.034564 0.105 Uiso 1 1 calc GR . . . .
H10C H 0.581884 0.467171 0.116637 0.105 Uiso 1 1 calc GR . . . .
C23 C 0.4518(7) 0.1868(2) 0.4765(4) 0.0733(17) Uani 1 1 d . . . . .
H23A H 0.403158 0.204433 0.522691 0.110 Uiso 1 1 calc GR . . . .
H23B H 0.542707 0.170548 0.505382 0.110 Uiso 1 1 calc GR . . . .
H23C H 0.371402 0.166657 0.449242 0.110 Uiso 1 1 calc GR . . . .
C14 C 0.7841(7) 0.44618(19) 0.2727(5) 0.0780(18) Uani 1 1 d . . . . .
H14A H 0.791210 0.452941 0.207719 0.117 Uiso 1 1 calc GR . . . .
H14B H 0.889391 0.450617 0.305530 0.117 Uiso 1 1 calc GR . . . .
H14C H 0.704462 0.465093 0.298419 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.0962(7) 0.18898(18) 0.3382(4) 0.0682(15) Uani 1 1 d . . . . .
H19A H 0.172729 0.165576 0.352780 0.102 Uiso 1 1 calc GR . . . .
H19B H 0.001500 0.177510 0.302725 0.102 Uiso 1 1 calc GR . . . .
H19C H 0.062943 0.201795 0.395065 0.102 Uiso 1 1 calc GR . . . .
C20 C 0.2359(8) 0.2030(2) 0.1921(4) 0.0750(17) Uani 1 1 d . . . . .
H20A H 0.294671 0.224457 0.158518 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.142625 0.192786 0.153536 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.307020 0.178591 0.208475 0.112 Uiso 1 1 calc GR . . . .
C18 C 0.0503(7) 0.2594(2) 0.2536(5) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.017986 0.273998 0.308724 0.135 Uiso 1 1 calc GR . . . .
H18B H -0.044217 0.246060 0.221432 0.135 Uiso 1 1 calc GR . . . .
H18C H 0.097621 0.280351 0.213265 0.135 Uiso 1 1 calc GR . . . .
C22 C 0.5884(7) 0.1886(2) 0.3268(4) 0.0777(18) Uani 1 1 d . . . . .
H22A H 0.510105 0.167034 0.303300 0.117 Uiso 1 1 calc GR . . . .
H22B H 0.684553 0.174075 0.354158 0.117 Uiso 1 1 calc GR . . . .
H22C H 0.618386 0.207067 0.276379 0.117 Uiso 1 1 calc GR . . . .
C24 C 0.6470(8) 0.2475(2) 0.4429(5) 0.093(2) Uani 1 1 d . . . . .
H24A H 0.696363 0.263059 0.393814 0.139 Uiso 1 1 calc GR . . . .
H24B H 0.729418 0.230577 0.477922 0.139 Uiso 1 1 calc GR . . . .
H24C H 0.598963 0.268178 0.483636 0.139 Uiso 1 1 calc GR . . . .
C11 C 0.3134(10) 0.3864(2) 0.0782(5) 0.116(3) Uani 1 1 d . . . . .
H11A H 0.319293 0.354837 0.079400 0.173 Uiso 1 1 calc GR . . . .
H11B H 0.282625 0.396090 0.015745 0.173 Uiso 1 1 calc GR . . . .
H11C H 0.232865 0.396130 0.119368 0.173 Uiso 1 1 calc GR . . . .
C12 C 0.6118(11) 0.3872(2) 0.0483(4) 0.105(3) Uani 1 1 d . . . . .
H12A H 0.713492 0.402441 0.062889 0.158 Uiso 1 1 calc GR . . . .
H12B H 0.577416 0.391569 -0.016378 0.158 Uiso 1 1 calc GR . . . .
H12C H 0.627053 0.356355 0.060310 0.158 Uiso 1 1 calc GR . . . .
C16 C 0.7308(9) 0.3881(3) 0.3871(5) 0.112(3) Uani 1 1 d . . . . .
H16A H 0.663135 0.409044 0.416678 0.167 Uiso 1 1 calc GR . . . .
H16B H 0.840759 0.389438 0.415534 0.167 Uiso 1 1 calc GR . . . .
H16C H 0.687305 0.359056 0.394543 0.167 Uiso 1 1 calc GR . . . .
C15 C 0.8548(7) 0.3685(3) 0.2405(7) 0.117(3) Uani 1 1 d . . . . .
H15A H 0.822739 0.338471 0.249327 0.176 Uiso 1 1 calc GR . . . .
H15B H 0.962228 0.373263 0.270592 0.176 Uiso 1 1 calc GR . . . .
H15C H 0.857010 0.374478 0.174891 0.176 Uiso 1 1 calc GR . . . .
C25 C 0.4934(15) 0.4165(3) 0.6621(7) 0.163(5) Uani 1 1 d . . . . .
H25A H 0.568040 0.391636 0.665842 0.196 Uiso 1 1 calc R . . . .
H25B H 0.394723 0.407556 0.625335 0.196 Uiso 1 1 calc R . . . .
C29 C 0.9900(19) 0.5045(5) 0.0460(8) 0.199(5) Uani 1 1 d D U . . .
H29A H 1.026999 0.479171 0.082999 0.238 Uiso 1 1 calc R . . . .
H29B H 0.873618 0.508224 0.053745 0.238 Uiso 1 1 calc R . . . .
C30 C 1.0744(19) 0.5422(5) 0.0820(11) 0.216(5) Uani 1 1 d D U . . .
H30A H 1.035986 0.567692 0.046254 0.260 Uiso 1 1 calc R . . . .
H30B H 1.190746 0.538747 0.073857 0.260 Uiso 1 1 calc R . . . .
C31 C 1.053(2) 0.5499(6) 0.1780(11) 0.274(9) Uani 1 1 d D U . . .
H31A H 0.938891 0.555590 0.186122 0.412 Uiso 1 1 calc GR . . . .
H31B H 1.117302 0.574864 0.199079 0.412 Uiso 1 1 calc GR . . . .
H31C H 1.087633 0.524468 0.213835 0.412 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.3374(10) . ?
Pd1 P1 2.3282(11) . ?
Pd1 Cl1 2.4448(11) . ?
Pd1 B1 1.972(4) . ?
P2 C21 1.871(5) . ?
P2 C17 1.870(5) . ?
P2 C8 1.868(4) . ?
P1 C7 1.869(4) . ?
P1 C9 1.864(5) . ?
P1 C13 1.876(5) . ?
Cl3 C25 1.801(12) . ?
N2 C6 1.384(5) . ?
N2 B1 1.424(6) . ?
N2 C8 1.442(6) . ?
Cl2 C25 1.690(11) . ?
N1 C1 1.389(5) . ?
N1 C7 1.439(5) . ?
N1 B1 1.428(6) . ?
C6 C1 1.414(6) . ?
C6 C5 1.386(6) . ?
C1 C2 1.373(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.529(7) . ?
C9 C11 1.509(8) . ?
C9 C12 1.546(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(7) . ?
C21 C23 1.528(7) . ?
C21 C22 1.518(7) . ?
C21 C24 1.537(8) . ?
C17 C19 1.516(6) . ?
C17 C20 1.534(7) . ?
C17 C18 1.530(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 C14 1.508(7) . ?
C13 C16 1.534(8) . ?
C13 C15 1.518(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(8) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C29 C29 1.37(2) 3_765 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.416(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.420(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 Cl1 101.83(4) . . ?
P1 Pd1 P2 155.61(4) . . ?
P1 Pd1 Cl1 102.29(4) . . ?
B1 Pd1 P2 78.25(14) . . ?
B1 Pd1 P1 77.84(14) . . ?
B1 Pd1 Cl1 177.07(16) . . ?
C21 P2 Pd1 114.08(15) . . ?
C17 P2 Pd1 114.08(15) . . ?
C17 P2 C21 113.6(2) . . ?
C8 P2 Pd1 107.34(15) . . ?
C8 P2 C21 102.8(2) . . ?
C8 P2 C17 103.5(2) . . ?
C7 P1 Pd1 107.44(15) . . ?
C7 P1 C13 103.5(2) . . ?
C9 P1 Pd1 116.81(17) . . ?
C9 P1 C7 103.6(2) . . ?
C9 P1 C13 113.2(2) . . ?
C13 P1 Pd1 111.01(18) . . ?
C6 N2 B1 109.2(4) . . ?
C6 N2 C8 128.8(3) . . ?
B1 N2 C8 122.0(3) . . ?
C1 N1 C7 128.9(4) . . ?
C1 N1 B1 109.4(3) . . ?
B1 N1 C7 121.6(3) . . ?
N2 C6 C1 108.4(3) . . ?
N2 C6 C5 130.7(4) . . ?
C5 C6 C1 120.9(4) . . ?
N1 C1 C6 107.5(4) . . ?
C2 C1 N1 131.8(4) . . ?
C2 C1 C6 120.7(4) . . ?
P1 C7 H7A 111.0 . . ?
P1 C7 H7B 111.0 . . ?
N1 C7 P1 104.0(3) . . ?
N1 C7 H7A 111.0 . . ?
N1 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C10 C9 P1 115.2(4) . . ?
C10 C9 C12 107.7(5) . . ?
C11 C9 P1 104.9(4) . . ?
C11 C9 C10 109.7(5) . . ?
C11 C9 C12 109.9(6) . . ?
C12 C9 P1 109.3(4) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(5) . . ?
C3 C2 H2 121.0 . . ?
C23 C21 P2 114.0(3) . . ?
C23 C21 C24 109.6(5) . . ?
C22 C21 P2 110.6(3) . . ?
C22 C21 C23 109.5(5) . . ?
C22 C21 C24 107.8(5) . . ?
C24 C21 P2 105.0(4) . . ?
C19 C17 P2 115.0(4) . . ?
C19 C17 C20 109.5(4) . . ?
C19 C17 C18 108.7(4) . . ?
C20 C17 P2 109.8(3) . . ?
C18 C17 P2 105.0(4) . . ?
C18 C17 C20 108.7(5) . . ?
N2 B1 Pd1 127.3(3) . . ?
N2 B1 N1 105.5(3) . . ?
N1 B1 Pd1 127.3(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 C6 117.8(5) . . ?
C4 C5 H5 121.1 . . ?
P2 C8 H8A 110.9 . . ?
P2 C8 H8B 110.9 . . ?
N2 C8 P2 104.4(3) . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C14 C13 P1 115.5(4) . . ?
C14 C13 C16 108.6(5) . . ?
C14 C13 C15 110.3(5) . . ?
C16 C13 P1 105.1(4) . . ?
C15 C13 P1 108.9(4) . . ?
C15 C13 C16 108.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl3 C25 H25A 108.9 . . ?
Cl3 C25 H25B 108.9 . . ?
Cl2 C25 Cl3 113.2(5) . . ?
Cl2 C25 H25A 108.9 . . ?
Cl2 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C29 C29 H29A 108.5 3_765 . ?
C29 C29 H29B 108.5 3_765 . ?
C29 C29 C30 115.1(18) 3_765 . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.4(12) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_dyz20190703
_database_code_depnum_ccdc_archive 'CCDC 1957715'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pd-SH
_chemical_formula_moiety         'C24 H45 B N2 P2 Pd S, 2(C6 H6)'
_chemical_formula_sum            'C36 H57 B N2 P2 Pd S'
_chemical_formula_weight         729.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 B1 P1 Pd1 S1'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2903(3)
_cell_length_b                   17.5028(3)
_cell_length_c                   15.0487(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.062(2)
_cell_angle_gamma                90
_cell_volume                     3850.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8912
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.2300
_cell_measurement_theta_min      5.0330
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.372
_diffrn_reflns_theta_min         3.940
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  31.00   1.00    1.16    --  -35.62  68.00-162.00   32
  2  ω   -102.00 -22.00   1.00    1.16    --  -35.62 -68.00  64.00   80
  3  ω     53.00 102.00   1.00    1.16    --   35.62  68.00-162.00   49
  4  ω    -28.00  13.00   1.00    1.16    --   35.62 -68.00  64.00   41
  5  ω     48.00 120.00   1.00    4.64    --  107.12 -68.00  64.00   72
  6  ω     95.00 158.00   1.00    4.64    --  107.12  68.00-162.00   63
  7  ω      2.00  73.00   1.00    1.16    --   35.62 -99.00 -90.00   71
  8  ω     67.00  94.00   1.00    1.16    --   35.62 178.00  30.00   27
  9  ω    -31.00  50.00   1.00    1.16    --   35.62 -57.00 120.00   81
 10  ω     59.00 108.00   1.00    1.16    --   35.62-178.00 120.00   49
 11  ω     56.00  83.00   1.00    4.64    --  107.12 -95.00   0.00   27
 12  ω    101.00 165.00   1.00    4.64    --  107.12 111.00  60.00   64
 13  ω    127.00 176.00   1.00    4.64    --  107.12  45.00 120.00   49
 14  ω     57.00 126.00   1.00    4.64    --  107.12 -30.00  60.00   69
 15  ω     39.00 105.00   1.00    4.64    --  107.12-111.00  90.00   66
 16  ω     41.00  88.00   1.00    4.64    --  107.12 -95.00-150.00   47
 17  ω    101.00 159.00   1.00    4.64    --  107.12 111.00 150.00   58
 18  ω     40.00 105.00   1.00    4.64    --  107.12 -95.00 -90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0907312000
_diffrn_orient_matrix_UB_12      -0.0443490000
_diffrn_orient_matrix_UB_13      -0.0196749000
_diffrn_orient_matrix_UB_21      -0.0425260000
_diffrn_orient_matrix_UB_22      0.0516517000
_diffrn_orient_matrix_UB_23      -0.0846179000
_diffrn_orient_matrix_UB_31      0.0329060000
_diffrn_orient_matrix_UB_32      -0.0556991000
_diffrn_orient_matrix_UB_33      -0.0626393000
_diffrn_oxdiff_digest_frames     
;
019c22dc9ae83ffec58308ccee3607b59900034d55c
;
_diffrn_oxdiff_digest_hkl        
;
016f868a94939a344262e5f9bb1a8ef3390d1a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6340
_reflns_number_total             7351
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+6.5055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26 = C27-C28 = C29-C30
 1.4 with sigma of 0.02
 C31-C32 = C33-C34 = C35-C36
 1.4 with sigma of 0.02
 C31-C36
 1.4 with sigma of 0.02
 C25-C30
 1.45 with sigma of 0.02
3. Rigid bond restraints
 C36, C35, C34, C33, C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C26 \\sim C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C5(H5), C25(H25), C30(H30), C29(H29), C28(H28),
 C27(H27), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.c Fitted hexagon refined as free rotating group:
 C25(C30,C29,C28,C27,C26), C31(C32,C33,C34,C35,C36)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.37874(2) 0.42046(2) 0.24103(2) 0.03172(10) Uani 1 1 d . . . . .
P1 P 0.46156(6) 0.33531(5) 0.17695(6) 0.0309(2) Uani 1 1 d . . . . .
P2 P 0.26291(6) 0.45563(6) 0.30533(7) 0.0381(2) Uani 1 1 d . . . . .
S1 S 0.44881(9) 0.54419(7) 0.23081(10) 0.0553(3) Uani 1 1 d . . . . .
N1 N 0.3493(2) 0.24661(19) 0.2317(2) 0.0360(7) Uani 1 1 d . . . . .
N2 N 0.2403(2) 0.30706(19) 0.2802(2) 0.0368(7) Uani 1 1 d . . . . .
C7 C 0.4310(3) 0.2363(2) 0.2028(3) 0.0425(9) Uani 1 1 d . . . . .
H7A H 0.418691 0.204171 0.147902 0.051 Uiso 1 1 calc R . . . .
H7B H 0.479768 0.213416 0.252022 0.051 Uiso 1 1 calc R . . . .
C1 C 0.2891(2) 0.1917(2) 0.2446(3) 0.0353(8) Uani 1 1 d . . . . .
C3 C 0.1492(3) 0.1891(3) 0.2908(3) 0.0512(11) Uani 1 1 d . . . . .
H3 H 0.103261 0.213722 0.308762 0.061 Uiso 1 1 calc R . . . .
C6 C 0.2883(3) 0.1132(3) 0.2346(3) 0.0441(9) Uani 1 1 d . . . . .
H6 H 0.333981 0.088071 0.216589 0.053 Uiso 1 1 calc R . . . .
C4 C 0.1490(3) 0.1101(3) 0.2805(4) 0.0590(13) Uani 1 1 d . . . . .
H4 H 0.102567 0.081498 0.292675 0.071 Uiso 1 1 calc R . . . .
C2 C 0.2200(3) 0.2297(2) 0.2735(3) 0.0381(8) Uani 1 1 d . . . . .
C17 C 0.3074(3) 0.4861(3) 0.4302(3) 0.0506(11) Uani 1 1 d . . . . .
C8 C 0.1927(3) 0.3685(3) 0.3098(3) 0.0479(10) Uani 1 1 d . . . . .
H8A H 0.189515 0.359692 0.372436 0.058 Uiso 1 1 calc R . . . .
H8B H 0.131074 0.373845 0.268359 0.058 Uiso 1 1 calc R . . . .
B1 B 0.3209(3) 0.3201(3) 0.2524(3) 0.0352(9) Uani 1 1 d . . . . .
C13 C 0.4229(4) 0.3384(3) 0.0464(3) 0.0514(11) Uani 1 1 d . . . . .
C9 C 0.5888(3) 0.3350(3) 0.2280(4) 0.0503(11) Uani 1 1 d . . . . .
C16 C 0.3204(4) 0.3172(4) 0.0189(4) 0.0762(18) Uani 1 1 d . . . . .
H16A H 0.313532 0.266839 0.041125 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.295607 0.318405 -0.047597 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.288276 0.353239 0.045925 0.114 Uiso 1 1 calc GR . . . .
C5 C 0.2167(3) 0.0733(3) 0.2523(4) 0.0548(12) Uani 1 1 d . . . . .
H5 H 0.214132 0.020449 0.245170 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6363(3) 0.2628(3) 0.2088(4) 0.0567(12) Uani 1 1 d . . . . .
H11A H 0.611780 0.219169 0.231861 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.700768 0.266441 0.239474 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.626218 0.257529 0.143080 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.4730(4) 0.2822(3) 0.0001(3) 0.0619(13) Uani 1 1 d . . . . .
H14A H 0.535749 0.297540 0.012825 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.444319 0.282052 -0.065818 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.470277 0.231833 0.024412 0.093 Uiso 1 1 calc GR . . . .
C19 C 0.3641(4) 0.4175(4) 0.4802(4) 0.0708(16) Uani 1 1 d . . . . .
H19A H 0.324092 0.375069 0.479724 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.395505 0.431187 0.543206 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.407879 0.403353 0.448611 0.106 Uiso 1 1 calc GR . . . .
C18 C 0.3718(5) 0.5540(4) 0.4383(4) 0.0793(19) Uani 1 1 d . . . . .
H18A H 0.416278 0.542637 0.406546 0.119 Uiso 1 1 calc GR . . . .
H18B H 0.402413 0.563928 0.502699 0.119 Uiso 1 1 calc GR . . . .
H18C H 0.337273 0.598285 0.410810 0.119 Uiso 1 1 calc GR . . . .
C23 C 0.2171(4) 0.6007(4) 0.2283(6) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.225009 0.625921 0.286769 0.130 Uiso 1 1 calc GR . . . .
H23B H 0.177221 0.630589 0.179420 0.130 Uiso 1 1 calc GR . . . .
H23C H 0.275406 0.595275 0.217027 0.130 Uiso 1 1 calc GR . . . .
C21 C 0.1752(3) 0.5221(3) 0.2307(4) 0.0637(14) Uani 1 1 d . . . . .
C20 C 0.2336(5) 0.5039(4) 0.4768(5) 0.0790(18) Uani 1 1 d . . . . .
H20A H 0.201418 0.549390 0.450051 0.118 Uiso 1 1 calc GR . . . .
H20B H 0.261444 0.511488 0.542171 0.118 Uiso 1 1 calc GR . . . .
H20C H 0.191351 0.461959 0.467440 0.118 Uiso 1 1 calc GR . . . .
C22 C 0.0880(4) 0.5307(4) 0.2608(6) 0.093(2) Uani 1 1 d . . . . .
H22A H 0.066027 0.481025 0.271039 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.041949 0.556475 0.212829 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.101407 0.559851 0.317163 0.139 Uiso 1 1 calc GR . . . .
C10 C 0.6307(4) 0.4034(3) 0.1893(7) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.617021 0.398600 0.123033 0.150 Uiso 1 1 calc GR . . . .
H10B H 0.695865 0.403829 0.216893 0.150 Uiso 1 1 calc GR . . . .
H10C H 0.605295 0.450269 0.203863 0.150 Uiso 1 1 calc GR . . . .
C15 C 0.4333(7) 0.4193(3) 0.0133(4) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.401461 0.454464 0.041803 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.408062 0.421863 -0.053044 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.496998 0.432660 0.030318 0.141 Uiso 1 1 calc GR . . . .
C24 C 0.1508(5) 0.4876(5) 0.1338(5) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.205036 0.483439 0.114301 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.107274 0.519892 0.091265 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.124755 0.437830 0.134610 0.142 Uiso 1 1 calc GR . . . .
C12 C 0.6049(4) 0.3449(5) 0.3303(4) 0.097(3) Uani 1 1 d . . . . .
H12A H 0.578604 0.392381 0.341683 0.145 Uiso 1 1 calc GR . . . .
H12B H 0.669515 0.345329 0.361080 0.145 Uiso 1 1 calc GR . . . .
H12C H 0.577005 0.303468 0.353674 0.145 Uiso 1 1 calc GR . . . .
C25 C 0.1356(5) 0.5996(4) -0.1177(5) 0.120(3) Uani 1 1 d D U . . .
H25 H 0.107059 0.556699 -0.149770 0.145 Uiso 1 1 calc R . . . .
C30 C 0.0971(4) 0.6715(5) -0.1412(4) 0.124(3) Uani 1 1 d DG U . . .
H30 H 0.042773 0.676646 -0.189072 0.149 Uiso 1 1 calc R . . . .
C29 C 0.1397(5) 0.7357(3) -0.0933(5) 0.131(3) Uani 1 1 d DG U . . .
H29 H 0.113935 0.783787 -0.109028 0.158 Uiso 1 1 calc R . . . .
C28 C 0.2209(5) 0.7280(4) -0.0218(5) 0.128(3) Uani 1 1 d DG U . . .
H28 H 0.249382 0.770981 0.010319 0.153 Uiso 1 1 calc R . . . .
C27 C 0.2594(4) 0.6562(6) 0.0018(4) 0.130(3) Uani 1 1 d DG U . . .
H27 H 0.313668 0.651035 0.049624 0.156 Uiso 1 1 calc R . . . .
C26 C 0.2167(5) 0.5920(4) -0.0462(6) 0.136(4) Uani 1 1 d DG U . . .
H26 H 0.242509 0.543893 -0.030420 0.164 Uiso 1 1 calc R . . . .
C31 C 0.0463(5) 0.2424(3) -0.0114(5) 0.131(3) Uani 1 1 d D U . . .
H31 H 0.079901 0.286189 0.011280 0.157 Uiso 1 1 calc R . . . .
C32 C 0.0713(4) 0.1729(4) 0.0335(3) 0.094(2) Uani 1 1 d DG U . . .
H32 H 0.121522 0.170118 0.086201 0.112 Uiso 1 1 calc R . . . .
C33 C 0.0211(5) 0.1074(3) -0.0005(5) 0.129(3) Uani 1 1 d DG U . . .
H33 H 0.037770 0.060871 0.029545 0.155 Uiso 1 1 calc R . . . .
C34 C -0.0540(5) 0.1115(4) -0.0793(5) 0.158(4) Uani 1 1 d DG U . . .
H34 H -0.087604 0.067694 -0.102031 0.190 Uiso 1 1 calc R . . . .
C35 C -0.0790(4) 0.1810(6) -0.1242(4) 0.160(4) Uani 1 1 d DG U . . .
H35 H -0.129226 0.183765 -0.176953 0.192 Uiso 1 1 calc R . . . .
C36 C -0.0288(5) 0.2465(4) -0.0903(5) 0.143(3) Uani 1 1 d DG U . . .
H36 H -0.045474 0.293012 -0.120299 0.172 Uiso 1 1 calc R . . . .
H1 H 0.479(5) 0.534(4) 0.182(5) 0.11(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3391(9) . ?
Pd1 P2 2.3361(10) . ?
Pd1 S1 2.4409(11) . ?
Pd1 B1 1.997(4) . ?
P1 C7 1.866(4) . ?
P1 C13 1.879(4) . ?
P1 C9 1.871(4) . ?
P2 C17 1.879(5) . ?
P2 C8 1.878(4) . ?
P2 C21 1.878(5) . ?
N1 C7 1.450(5) . ?
N1 C1 1.383(5) . ?
N1 B1 1.421(6) . ?
N2 C2 1.386(5) . ?
N2 C8 1.441(5) . ?
N2 B1 1.431(5) . ?
C1 C6 1.383(6) . ?
C1 C2 1.420(6) . ?
C3 C4 1.390(7) . ?
C3 C2 1.382(6) . ?
C6 C5 1.389(6) . ?
C4 C5 1.388(7) . ?
C17 C19 1.542(7) . ?
C17 C18 1.526(7) . ?
C17 C20 1.525(6) . ?
C13 C16 1.544(8) . ?
C13 C14 1.534(7) . ?
C13 C15 1.525(7) . ?
C9 C11 1.526(6) . ?
C9 C10 1.550(8) . ?
C9 C12 1.496(8) . ?
C23 C21 1.524(8) . ?
C21 C22 1.535(7) . ?
C21 C24 1.520(9) . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 S1 103.81(4) . . ?
P2 Pd1 P1 155.03(4) . . ?
P2 Pd1 S1 101.10(4) . . ?
B1 Pd1 P1 77.39(13) . . ?
B1 Pd1 P2 77.74(13) . . ?
B1 Pd1 S1 178.55(13) . . ?
C7 P1 Pd1 107.91(13) . . ?
C7 P1 C13 102.9(2) . . ?
C7 P1 C9 101.9(2) . . ?
C13 P1 Pd1 111.72(16) . . ?
C9 P1 Pd1 117.15(15) . . ?
C9 P1 C13 113.5(2) . . ?
C17 P2 Pd1 113.17(15) . . ?
C8 P2 Pd1 108.18(14) . . ?
C8 P2 C17 103.8(2) . . ?
C8 P2 C21 102.0(2) . . ?
C21 P2 Pd1 114.27(18) . . ?
C21 P2 C17 114.0(3) . . ?
C1 N1 C7 128.5(3) . . ?
C1 N1 B1 109.8(3) . . ?
B1 N1 C7 121.6(3) . . ?
C2 N2 C8 129.0(3) . . ?
C2 N2 B1 109.2(3) . . ?
B1 N2 C8 121.9(3) . . ?
N1 C7 P1 103.7(3) . . ?
N1 C1 C6 131.3(4) . . ?
N1 C1 C2 107.7(3) . . ?
C6 C1 C2 121.0(4) . . ?
C2 C3 C4 117.8(4) . . ?
C1 C6 C5 117.5(4) . . ?
C5 C4 C3 121.2(4) . . ?
N2 C2 C1 107.9(3) . . ?
C3 C2 N2 131.3(4) . . ?
C3 C2 C1 120.7(4) . . ?
C19 C17 P2 104.6(3) . . ?
C18 C17 P2 109.7(3) . . ?
C18 C17 C19 108.1(5) . . ?
C20 C17 P2 114.7(4) . . ?
C20 C17 C19 108.7(5) . . ?
C20 C17 C18 110.6(5) . . ?
N2 C8 P2 104.4(3) . . ?
N1 B1 Pd1 127.3(3) . . ?
N1 B1 N2 105.3(3) . . ?
N2 B1 Pd1 127.3(3) . . ?
C16 C13 P1 104.9(3) . . ?
C14 C13 P1 114.2(4) . . ?
C14 C13 C16 109.1(4) . . ?
C15 C13 P1 109.7(3) . . ?
C15 C13 C16 109.3(5) . . ?
C15 C13 C14 109.5(5) . . ?
C11 C9 P1 114.8(3) . . ?
C11 C9 C10 107.2(4) . . ?
C10 C9 P1 109.8(4) . . ?
C12 C9 P1 105.0(4) . . ?
C12 C9 C11 110.3(5) . . ?
C12 C9 C10 109.6(6) . . ?
C4 C5 C6 121.7(4) . . ?
C23 C21 P2 110.0(4) . . ?
C23 C21 C22 109.0(5) . . ?
C22 C21 P2 114.5(4) . . ?
C24 C21 P2 105.0(4) . . ?
C24 C21 C23 108.7(6) . . ?
C24 C21 C22 109.4(5) . . ?
C30 C25 C26 120.0 . . ?
C29 C30 C25 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C26 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_dyz-20190727-pocopsecn
_database_code_depnum_ccdc_archive 'CCDC 1957721'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-POCOP-Pd-NCSe
_chemical_formula_moiety         'C23 H39 N O2 P2 Pd Se'
_chemical_formula_sum            'C23 H39 N O2 P2 Pd Se'
_chemical_formula_weight         608.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 P1 Se1 Pd1 O1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.1910(3)
_cell_length_b                   8.17200(10)
_cell_length_c                   26.5788(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.098(2)
_cell_angle_gamma                90
_cell_volume                     5329.19(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      71.4150
_cell_measurement_theta_min      5.5000
_shelx_estimated_absorpt_T_max   0.423
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    8.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11096
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.468
_diffrn_reflns_theta_min         3.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   6.00   1.00    1.00    --  -35.62  42.00 -40.00   27
  2  ω    -67.00 -40.00   1.00    1.00    --  -35.62 -42.00 166.00   27
  3  ω     18.00 103.00   1.00    1.00    --   35.62  42.00 -40.00   85
  4  ω     45.00 125.00   1.00    3.80    --  107.12 -42.00 166.00   80
  5  ω    138.00 171.00   1.00    3.80    --  107.12  42.00 -40.00   33
  6  ω     93.00 120.00   1.00    3.80    --  107.12  42.00 -40.00   27
  7  ω   -107.00 -37.00   1.00    1.00    --  -35.62-178.00  30.00   70
  8  ω    -33.00  46.00   1.00    1.00    --   35.62 -38.00  30.00   79
  9  ω     10.00  49.00   1.00    1.00    --   35.62 -42.00 166.00   39
 10  ω     24.00  55.00   1.00    1.00    --   35.62  57.00-180.00   31
 11  ω     58.00  94.00   1.00    1.00    --   35.62  57.00-180.00   36
 12  ω    101.00 126.00   1.00    3.80    --  107.12 111.00-120.00   25
 13  ω    102.00 176.00   1.00    3.80    --  107.12  45.00-120.00   74
 14  ω    151.00 177.00   1.00    3.80    --  107.12 111.00-180.00   26
 15  ω     55.00 110.00   1.00    3.80    --  107.12 -95.00   0.00   55
 16  ω    111.00 138.00   1.00    3.80    --  107.12 111.00 -30.00   27
 17  ω    108.00 135.00   1.00    3.80    --  107.12 111.00-180.00   27
 18  ω    102.00 128.00   1.00    3.80    --  107.12  30.00  90.00   26
 19  ω     88.00 175.00   1.00    3.80    --  107.12  30.00   0.00   87
 20  ω     40.00 125.00   1.00    3.80    --  107.12 -45.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0596337000
_diffrn_orient_matrix_UB_12      -0.0453743000
_diffrn_orient_matrix_UB_13      -0.0012418000
_diffrn_orient_matrix_UB_21      -0.0042340000
_diffrn_orient_matrix_UB_22      -0.0874887000
_diffrn_orient_matrix_UB_23      -0.0521219000
_diffrn_orient_matrix_UB_31      0.0191992000
_diffrn_orient_matrix_UB_32      -0.1606557000
_diffrn_orient_matrix_UB_33      0.0287030000
_diffrn_oxdiff_digest_frames     
;
01f869084563ed5b4d8416b1e6c7c6f3790002994e9
;
_diffrn_oxdiff_digest_hkl        
;
011d40bc52bce8069869d636d4e003d517656a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4823
_reflns_number_total             5077
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+3.6193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C22(H22A,H22B,
 H22C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C18(H18A,
 H18B,H18C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.63428(2) 0.37512(2) 0.63114(2) 0.01746(7) Uani 1 1 d . . . . .
Se1 Se 0.61698(2) 0.66707(4) 0.79045(2) 0.03539(9) Uani 1 1 d . . . . .
P1 P 0.55051(2) 0.25247(8) 0.62084(2) 0.01780(13) Uani 1 1 d . . . . .
P2 P 0.71615(2) 0.45503(8) 0.61476(2) 0.01891(13) Uani 1 1 d . . . . .
O2 O 0.71854(8) 0.3633(3) 0.55995(7) 0.0279(4) Uani 1 1 d . . . . .
O1 O 0.54115(7) 0.1600(2) 0.56413(7) 0.0218(4) Uani 1 1 d . . . . .
N1 N 0.63588(9) 0.4930(3) 0.69984(9) 0.0277(5) Uani 1 1 d . . . . .
C1 C 0.63046(10) 0.2629(3) 0.56421(9) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.58467(10) 0.1719(3) 0.54028(9) 0.0200(5) Uani 1 1 d . . . . .
C23 C 0.62903(10) 0.5607(3) 0.73573(9) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.67240(10) 0.2722(4) 0.53828(9) 0.0237(5) Uani 1 1 d . . . . .
C11 C 0.54830(11) 0.0779(3) 0.66480(10) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.58072(11) 0.0925(3) 0.49363(10) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.549851 0.032086 0.478812 0.030 Uiso 1 1 calc R . . . .
C7 C 0.49136(10) 0.3944(3) 0.60992(11) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.62408(12) 0.1053(4) 0.46940(10) 0.0293(6) Uani 1 1 d . . . . .
H4 H 0.622078 0.052704 0.437992 0.035 Uiso 1 1 calc R . . . .
C14 C 0.55606(14) 0.1399(4) 0.72080(11) 0.0325(6) Uani 1 1 d . . . . .
H14A H 0.584710 0.219911 0.727689 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.565525 0.049764 0.744269 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.522782 0.188748 0.725294 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.77730(11) 0.3708(3) 0.65926(10) 0.0242(5) Uani 1 1 d . . . . .
C13 C 0.59780(13) -0.0271(4) 0.66072(12) 0.0355(6) Uani 1 1 d . . . . .
H13A H 0.593487 -0.065334 0.625880 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.600466 -0.119037 0.683635 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.630361 0.037604 0.670111 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.48484(12) 0.4666(4) 0.66114(11) 0.0310(6) Uani 1 1 d . . . . .
H8A H 0.469718 0.385499 0.679966 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.460890 0.559432 0.654563 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.519799 0.500434 0.681093 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.67036(11) 0.1954(4) 0.49139(10) 0.0276(6) Uani 1 1 d . . . . .
H5 H 0.699203 0.203986 0.475042 0.033 Uiso 1 1 calc R . . . .
C22 C 0.83113(11) 0.4010(4) 0.64219(12) 0.0335(6) Uani 1 1 d . . . . .
H22A H 0.825744 0.379789 0.605860 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.858837 0.329274 0.660973 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.842283 0.512593 0.649143 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.78090(12) 0.4379(4) 0.71368(11) 0.0352(7) Uani 1 1 d . . . . .
H20A H 0.791516 0.550884 0.714927 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.807439 0.376492 0.738040 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.745985 0.428300 0.722227 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.50653(14) 0.5327(4) 0.57646(13) 0.0415(8) Uani 1 1 d . . . . .
H9A H 0.537418 0.591542 0.595928 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.476223 0.606139 0.566429 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.515420 0.486809 0.546152 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.49684(13) -0.0273(4) 0.64970(12) 0.0378(7) Uani 1 1 d . . . . .
H12A H 0.465858 0.035098 0.653906 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.500667 -0.122402 0.671446 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.491753 -0.060669 0.614296 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.76856(14) 0.7167(5) 0.57512(13) 0.0426(8) Uani 1 1 d . . . . .
H18A H 0.801186 0.715016 0.602053 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.763553 0.824021 0.560077 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.771620 0.638312 0.549036 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.43780(12) 0.3143(5) 0.58184(15) 0.0439(8) Uani 1 1 d . . . . .
H10A H 0.442368 0.266850 0.550056 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.409563 0.395545 0.574571 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.427936 0.230461 0.603314 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.71975(12) 0.6736(4) 0.59769(12) 0.0305(6) Uani 1 1 d . . . . .
C17 C 0.71945(15) 0.7758(4) 0.64579(15) 0.0423(8) Uani 1 1 d . . . . .
H17A H 0.691732 0.735605 0.662131 0.063 Uiso 1 1 calc GR . . . .
H17B H 0.712057 0.888063 0.636008 0.063 Uiso 1 1 calc GR . . . .
H17C H 0.754353 0.768004 0.669419 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.76669(12) 0.1868(4) 0.65897(13) 0.0368(7) Uani 1 1 d . . . . .
H21A H 0.732706 0.166657 0.668459 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.795656 0.134084 0.683268 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.765045 0.144066 0.625012 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.66672(14) 0.7056(5) 0.55679(15) 0.0484(9) Uani 1 1 d . . . . .
H16A H 0.665947 0.637678 0.527171 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.665257 0.818570 0.546649 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.635931 0.680555 0.571096 0.073 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2958(6) . ?
Pd1 P2 2.2971(6) . ?
Pd1 N1 2.057(2) . ?
Pd1 C1 1.984(2) . ?
Se1 C23 1.779(2) . ?
P1 O1 1.6545(18) . ?
P1 C11 1.853(3) . ?
P1 C7 1.858(3) . ?
P2 O2 1.6515(19) . ?
P2 C19 1.849(3) . ?
P2 C15 1.850(3) . ?
O2 C6 1.391(3) . ?
O1 C2 1.389(3) . ?
N1 C23 1.149(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.383(4) . ?
C6 C5 1.386(4) . ?
C11 C14 1.542(4) . ?
C11 C13 1.538(4) . ?
C11 C12 1.531(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(4) . ?
C7 C8 1.527(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.532(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 C22 1.544(4) . ?
C19 C20 1.530(4) . ?
C19 C21 1.527(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C15 1.526(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C15 C17 1.529(5) . ?
C15 C16 1.542(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
P1 Pd1 P2 160.39(2) . . ?
N1 Pd1 P1 98.22(7) . . ?
N1 Pd1 P2 101.38(7) . . ?
C1 Pd1 P1 80.49(8) . . ?
C1 Pd1 P2 79.90(8) . . ?
C1 Pd1 N1 178.35(10) . . ?
O1 P1 Pd1 104.20(7) . . ?
O1 P1 C11 101.79(11) . . ?
O1 P1 C7 101.48(11) . . ?
C11 P1 Pd1 114.78(9) . . ?
C11 P1 C7 116.19(12) . . ?
C7 P1 Pd1 115.40(9) . . ?
O2 P2 Pd1 104.59(7) . . ?
O2 P2 C19 101.75(12) . . ?
O2 P2 C15 102.01(13) . . ?
C19 P2 Pd1 115.26(9) . . ?
C19 P2 C15 115.86(13) . . ?
C15 P2 Pd1 114.64(10) . . ?
C6 O2 P2 114.46(16) . . ?
C2 O1 P1 114.81(15) . . ?
C23 N1 Pd1 170.4(2) . . ?
C2 C1 Pd1 121.39(18) . . ?
C6 C1 Pd1 122.14(19) . . ?
C6 C1 C2 116.5(2) . . ?
O1 C2 C1 119.0(2) . . ?
C3 C2 O1 118.2(2) . . ?
C3 C2 C1 122.8(2) . . ?
N1 C23 Se1 178.7(3) . . ?
C1 C6 O2 118.9(2) . . ?
C5 C6 O2 118.2(2) . . ?
C5 C6 C1 123.0(2) . . ?
C14 C11 P1 109.89(19) . . ?
C13 C11 P1 104.15(19) . . ?
C13 C11 C14 108.9(2) . . ?
C12 C11 P1 114.32(19) . . ?
C12 C11 C14 110.6(2) . . ?
C12 C11 C13 108.7(3) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C8 C7 P1 110.28(19) . . ?
C8 C7 C9 108.8(2) . . ?
C8 C7 C10 109.8(2) . . ?
C9 C7 P1 104.67(19) . . ?
C10 C7 P1 113.3(2) . . ?
C10 C7 C9 109.8(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C19 P2 114.4(2) . . ?
C20 C19 P2 109.48(19) . . ?
C20 C19 C22 110.7(2) . . ?
C21 C19 P2 104.11(18) . . ?
C21 C19 C22 108.7(2) . . ?
C21 C19 C20 109.3(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C15 P2 114.1(2) . . ?
C18 C15 C17 111.1(3) . . ?
C18 C15 C16 109.3(3) . . ?
C17 C15 P2 108.2(2) . . ?
C17 C15 C16 109.2(3) . . ?
C16 C15 P2 104.7(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
Pd1 P1 O1 C2 3.19(18) . . . . ?
Pd1 P1 C11 C14 68.5(2) . . . . ?
Pd1 P1 C11 C13 -48.0(2) . . . . ?
Pd1 P1 C11 C12 -166.47(18) . . . . ?
Pd1 P1 C7 C8 -80.3(2) . . . . ?
Pd1 P1 C7 C9 36.5(2) . . . . ?
Pd1 P1 C7 C10 156.1(2) . . . . ?
Pd1 P2 O2 C6 2.2(2) . . . . ?
Pd1 P2 C19 C22 169.88(18) . . . . ?
Pd1 P2 C19 C20 -65.3(2) . . . . ?
Pd1 P2 C19 C21 51.4(2) . . . . ?
Pd1 P2 C15 C18 -166.75(19) . . . . ?
Pd1 P2 C15 C17 69.1(2) . . . . ?
Pd1 P2 C15 C16 -47.3(3) . . . . ?
Pd1 C1 C2 O1 -0.2(3) . . . . ?
Pd1 C1 C2 C3 179.9(2) . . . . ?
Pd1 C1 C6 O2 -0.1(4) . . . . ?
Pd1 C1 C6 C5 -179.6(2) . . . . ?
P1 O1 C2 C1 -2.3(3) . . . . ?
P1 O1 C2 C3 177.6(2) . . . . ?
P2 O2 C6 C1 -1.6(3) . . . . ?
P2 O2 C6 C5 178.0(2) . . . . ?
O2 P2 C19 C22 57.4(2) . . . . ?
O2 P2 C19 C20 -177.8(2) . . . . ?
O2 P2 C19 C21 -61.1(2) . . . . ?
O2 P2 C15 C18 -54.4(2) . . . . ?
O2 P2 C15 C17 -178.5(2) . . . . ?
O2 P2 C15 C16 65.1(2) . . . . ?
O2 C6 C5 C4 -179.5(3) . . . . ?
O1 P1 C11 C14 -179.66(19) . . . . ?
O1 P1 C11 C13 63.8(2) . . . . ?
O1 P1 C11 C12 -54.6(2) . . . . ?
O1 P1 C7 C8 167.71(19) . . . . ?
O1 P1 C7 C9 -75.4(2) . . . . ?
O1 P1 C7 C10 44.2(3) . . . . ?
O1 C2 C3 C4 179.5(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C6 C5 C4 0.1(5) . . . . ?
C2 C1 C6 O2 179.0(2) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C6 C1 C2 O1 -179.2(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C11 P1 O1 C2 -116.45(18) . . . . ?
C11 P1 C7 C8 58.3(2) . . . . ?
C11 P1 C7 C9 175.16(19) . . . . ?
C11 P1 C7 C10 -65.2(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C7 P1 O1 C2 123.38(19) . . . . ?
C7 P1 C11 C14 -70.4(2) . . . . ?
C7 P1 C11 C13 173.06(18) . . . . ?
C7 P1 C11 C12 54.6(2) . . . . ?
C19 P2 O2 C6 122.4(2) . . . . ?
C19 P2 C15 C18 55.2(3) . . . . ?
C19 P2 C15 C17 -69.0(2) . . . . ?
C19 P2 C15 C16 174.6(2) . . . . ?
C15 P2 O2 C6 -117.6(2) . . . . ?
C15 P2 C19 C22 -52.3(3) . . . . ?
C15 P2 C19 C20 72.5(2) . . . . ?
C15 P2 C19 C21 -170.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_dyz-20190522
_database_code_depnum_ccdc_archive 'CCDC 1957720'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-POCOP-Pd-NCS
_chemical_formula_moiety         'C23 H39 N O2 P2 Pd S'
_chemical_formula_sum            'C23 H39 N O2 P2 Pd S'
_chemical_formula_weight         561.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.0749(3)
_cell_length_b                   8.12790(10)
_cell_length_c                   26.3766(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.0320(10)
_cell_angle_gamma                90
_cell_volume                     5237.26(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8157
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.9650
_cell_measurement_theta_min      3.5950
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    7.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13254
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.361
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -49.00   1.00    4.05    --  -40.64 128.00-172.00   25
  2  ω    -98.00 -69.00   1.00    4.05    --  -40.64-142.00 -58.00   29
  3  ω     70.00  95.00   1.00    4.05    --   40.64-142.00 -58.00   25
  4  ω     42.00  95.00   1.00    4.05    --   40.64-128.00 113.00   53
  5  ω     97.00 163.00   1.00   16.50    --  103.55 128.00-172.00   66
  6  ω     77.00 126.00   1.00   16.50    --  103.55-142.00 -58.00   49
  7  ω    106.00 132.00   1.00   16.50    --  103.55 142.00  -1.00   26
  8  ω     87.00 114.00   1.00   16.50    --  103.55-128.00 113.00   27
  9  ω    -65.00  32.00   1.00    4.05    --  -40.64  38.00 -30.00   97
 10  ω    -34.00  63.00   1.00    4.05    --   40.64 -38.00  60.00   97
 11  ω    150.00 177.00   1.00   16.50    --  103.55  45.00-180.00   27
 12  ω     34.00 109.00   1.00   16.50    --  103.55 -94.00 120.00   75
 13  ω     78.00 177.00   1.00   16.50    --  103.55  45.00   0.00   99
 14  ω    100.00 178.00   1.00   16.50    --  103.55 111.00 -60.00   78
 15  ω     99.00 124.00   1.00   16.50    --  103.55 -45.00-120.00   25
 16  ω    100.00 163.00   1.00   16.50    --  103.55 111.00  30.00   63
 17  ω     53.00  79.00   1.00   16.50    --  103.55 -45.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0300793000
_diffrn_orient_matrix_UB_12      -0.1646199000
_diffrn_orient_matrix_UB_13      -0.0146289000
_diffrn_orient_matrix_UB_21      -0.0504899000
_diffrn_orient_matrix_UB_22      0.0936550000
_diffrn_orient_matrix_UB_23      -0.0305413000
_diffrn_orient_matrix_UB_31      0.0228653000
_diffrn_orient_matrix_UB_32      -0.0091410000
_diffrn_orient_matrix_UB_33      -0.0494399000
_diffrn_oxdiff_digest_frames     
;
01de5a28c01c6f35220df64961204a0cf700027696a
;
_diffrn_oxdiff_digest_hkl        
;
0114a526ba96681a6addee57a73d317cb36ae1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4506
_reflns_number_total             5045
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+27.3728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C22(H22A,H22B,
 H22C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C),
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.63386(2) 0.37900(3) 0.63212(2) 0.02160(7) Uani 1 1 d . . . . .
P1 P 0.54960(3) 0.25596(11) 0.62133(3) 0.02171(17) Uani 1 1 d . . . . .
P2 P 0.71630(3) 0.46062(11) 0.61588(3) 0.02305(18) Uani 1 1 d . . . . .
S1 S 0.61830(4) 0.66623(14) 0.78802(4) 0.0407(2) Uani 1 1 d . . . . .
O1 O 0.54055(9) 0.1624(3) 0.56439(9) 0.0260(5) Uani 1 1 d . . . . .
O2 O 0.71877(9) 0.3692(3) 0.56056(9) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.63520(12) 0.4980(4) 0.70140(11) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.63022(13) 0.2665(4) 0.56459(12) 0.0240(7) Uani 1 1 d . . . . .
C2 C 0.58451(13) 0.1739(4) 0.54060(12) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.67286(14) 0.2764(5) 0.53871(13) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.55545(17) 0.1437(5) 0.72219(14) 0.0372(9) Uani 1 1 d . . . . .
H14A H 0.584896 0.221895 0.728817 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.564522 0.052474 0.745682 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.522629 0.195349 0.727289 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.54631(14) 0.0816(5) 0.66570(14) 0.0284(7) Uani 1 1 d . . . . .
C4 C 0.62463(15) 0.1082(5) 0.46950(13) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.622672 0.055847 0.437783 0.039 Uiso 1 1 calc R . . . .
C3 C 0.58106(14) 0.0939(5) 0.49377(13) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.550342 0.031939 0.478850 0.032 Uiso 1 1 calc R . . . .
C7 C 0.49067(13) 0.3992(5) 0.60961(14) 0.0285(8) Uani 1 1 d . . . . .
C5 C 0.67088(15) 0.1987(5) 0.49143(13) 0.0322(8) Uani 1 1 d . . . . .
H5 H 0.699855 0.207157 0.474922 0.039 Uiso 1 1 calc R . . . .
C19 C 0.77794(14) 0.3767(5) 0.66027(13) 0.0285(7) Uani 1 1 d . . . . .
C23 C 0.62828(13) 0.5674(5) 0.73720(13) 0.0262(7) Uani 1 1 d . . . . .
C21 C 0.78158(16) 0.4434(6) 0.71551(14) 0.0406(10) Uani 1 1 d . . . . .
H21A H 0.792379 0.556950 0.716986 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.808147 0.381094 0.739927 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.746487 0.433868 0.724101 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.59496(17) -0.0283(5) 0.66117(16) 0.0393(9) Uani 1 1 d . . . . .
H13A H 0.589960 -0.067275 0.626058 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.597030 -0.120344 0.684337 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.628245 0.034161 0.670294 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.83157(14) 0.4079(5) 0.64358(15) 0.0372(9) Uani 1 1 d . . . . .
H22A H 0.826921 0.381847 0.607343 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.859860 0.339817 0.663740 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.841634 0.521482 0.649166 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.48303(15) 0.4704(5) 0.66132(15) 0.0357(9) Uani 1 1 d . . . . .
H9A H 0.469031 0.386549 0.680440 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.457656 0.560462 0.654562 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.517618 0.508708 0.681344 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.71992(15) 0.6798(5) 0.59870(16) 0.0343(8) Uani 1 1 d . . . . .
C12 C 0.49386(17) -0.0199(5) 0.65135(16) 0.0399(9) Uani 1 1 d . . . . .
H12A H 0.463578 0.044832 0.656727 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.497496 -0.116368 0.672838 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.487499 -0.051886 0.615451 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.50676(18) 0.5390(6) 0.57711(17) 0.0441(10) Uani 1 1 d . . . . .
H10A H 0.537973 0.595954 0.597238 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.476701 0.614307 0.567365 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.515678 0.494310 0.546360 0.066 Uiso 1 1 calc GR . . . .
C17 C 0.71982(19) 0.7825(5) 0.64730(19) 0.0490(11) Uani 1 1 d . . . . .
H17A H 0.691831 0.742744 0.663707 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.712751 0.895616 0.637566 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.754830 0.773678 0.671117 0.074 Uiso 1 1 calc GR . . . .
C18 C 0.76910(18) 0.7255(6) 0.57644(18) 0.0472(11) Uani 1 1 d . . . . .
H18A H 0.801660 0.724755 0.603793 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.763770 0.833411 0.561321 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.772789 0.647201 0.550209 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.43711(15) 0.3202(6) 0.58017(18) 0.0487(12) Uani 1 1 d . . . . .
H8A H 0.442404 0.272691 0.548337 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.409003 0.402526 0.572399 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.426370 0.235818 0.601316 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.76755(17) 0.1909(5) 0.66029(17) 0.0415(10) Uani 1 1 d . . . . .
H20A H 0.733588 0.170247 0.670183 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.796871 0.138378 0.684615 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.765674 0.147561 0.626066 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.66676(18) 0.7128(6) 0.55769(19) 0.0524(12) Uani 1 1 d . . . . .
H16A H 0.666588 0.648199 0.527184 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.664666 0.827405 0.548675 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.635859 0.683313 0.571639 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2965(8) . ?
Pd1 P2 2.3012(8) . ?
Pd1 N1 2.061(3) . ?
Pd1 C1 1.986(3) . ?
P1 O1 1.653(2) . ?
P1 C11 1.851(4) . ?
P1 C7 1.851(4) . ?
P2 O2 1.651(2) . ?
P2 C19 1.846(4) . ?
P2 C15 1.846(4) . ?
S1 C23 1.630(4) . ?
O1 C2 1.389(4) . ?
O2 C6 1.388(4) . ?
N1 C23 1.146(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.381(5) . ?
C6 C5 1.389(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C11 1.541(5) . ?
C11 C13 1.538(5) . ?
C11 C12 1.526(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(5) . ?
C4 C5 1.385(5) . ?
C3 H3 0.9300 . ?
C7 C9 1.533(5) . ?
C7 C10 1.531(6) . ?
C7 C8 1.533(5) . ?
C5 H5 0.9300 . ?
C19 C21 1.538(5) . ?
C19 C22 1.528(5) . ?
C19 C20 1.533(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 C17 1.530(6) . ?
C15 C18 1.526(5) . ?
C15 C16 1.539(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
P1 Pd1 P2 160.45(3) . . ?
N1 Pd1 P1 98.32(8) . . ?
N1 Pd1 P2 101.19(9) . . ?
C1 Pd1 P1 80.41(10) . . ?
C1 Pd1 P2 80.06(10) . . ?
C1 Pd1 N1 178.26(13) . . ?
O1 P1 Pd1 104.30(9) . . ?
O1 P1 C11 101.88(15) . . ?
O1 P1 C7 101.33(14) . . ?
C11 P1 Pd1 115.21(12) . . ?
C11 P1 C7 116.04(16) . . ?
C7 P1 Pd1 115.10(12) . . ?
O2 P2 Pd1 104.43(9) . . ?
O2 P2 C19 101.61(15) . . ?
O2 P2 C15 101.74(16) . . ?
C19 P2 Pd1 115.73(12) . . ?
C15 P2 Pd1 114.84(12) . . ?
C15 P2 C19 115.59(17) . . ?
C2 O1 P1 114.8(2) . . ?
C6 O2 P2 114.7(2) . . ?
C23 N1 Pd1 170.4(3) . . ?
C2 C1 Pd1 121.4(2) . . ?
C6 C1 Pd1 121.8(2) . . ?
C6 C1 C2 116.8(3) . . ?
O1 C2 C1 119.0(3) . . ?
C3 C2 O1 118.5(3) . . ?
C3 C2 C1 122.6(3) . . ?
O2 C6 C1 118.9(3) . . ?
O2 C6 C5 118.6(3) . . ?
C5 C6 C1 122.5(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C14 C11 P1 110.0(3) . . ?
C13 C11 P1 104.3(2) . . ?
C13 C11 C14 108.5(3) . . ?
C12 C11 P1 114.6(3) . . ?
C12 C11 C14 110.4(3) . . ?
C12 C11 C13 108.7(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C9 C7 P1 110.1(2) . . ?
C10 C7 P1 105.0(2) . . ?
C10 C7 C9 108.6(3) . . ?
C10 C7 C8 109.8(3) . . ?
C8 C7 P1 113.4(3) . . ?
C8 C7 C9 109.8(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 H5 120.9 . . ?
C21 C19 P2 109.4(3) . . ?
C22 C19 P2 114.9(3) . . ?
C22 C19 C21 110.3(3) . . ?
C22 C19 C20 108.9(3) . . ?
C20 C19 P2 104.2(2) . . ?
C20 C19 C21 108.7(3) . . ?
N1 C23 S1 179.9(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C15 P2 108.1(3) . . ?
C17 C15 C16 109.2(4) . . ?
C18 C15 P2 114.7(3) . . ?
C18 C15 C17 110.1(4) . . ?
C18 C15 C16 109.5(3) . . ?
C16 C15 P2 104.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_dyz-pocop-pdn3
_database_code_depnum_ccdc_archive 'CCDC 1957722'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-POCOP-Pd-N3
_chemical_formula_moiety         'C22 H39 N3 O2 P2 Pd'
_chemical_formula_sum            'C22 H39 N3 O2 P2 Pd'
_chemical_formula_weight         545.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 P1 N1 O1 Pd1'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4289(2)
_cell_length_b                   11.8643(3)
_cell_length_c                   13.2820(4)
_cell_angle_alpha                99.726(2)
_cell_angle_beta                 95.763(2)
_cell_angle_gamma                102.906(2)
_cell_volume                     1262.82(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10684
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.4350
_cell_measurement_theta_min      4.6490
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    7.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.540
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  18.00   1.00    1.00    --  -35.62 102.00-161.00   94
  2  ω      4.00  76.00   1.00    1.00    --   35.62-102.00  95.00   72
  3  ω     37.00 111.00   1.00    1.00    --  107.12-102.00  95.00   74
  4  ω    101.00 177.00   1.00    1.00    --  107.12 102.00-161.00   76
  5  ω   -103.00  -9.00   1.00    1.00    --  -35.62 -77.00   0.00   94
  6  ω   -105.00 -17.00   1.00    1.00    --  -35.62 -38.00  90.00   88
  7  ω    -34.00  55.00   1.00    1.00    --   35.62 -38.00-180.00   89
  8  ω     17.00 105.00   1.00    1.00    --   35.62  38.00  60.00   88
  9  ω     17.00 105.00   1.00    1.00    --   35.62  38.00 150.00   88
 10  ω      1.00  75.00   1.00    1.00    --   35.62 -99.00 -90.00   74
 11  ω     19.00 103.00   1.00    1.00    --   35.62  57.00 -30.00   84
 12  ω     40.00 125.00   1.00    1.00    --  107.12 -61.00  60.00   85
 13  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00-150.00   72
 14  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00   0.00   72
 15  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  30.00   86
 16  ω     37.00 113.00   1.00    1.00    --  107.12-111.00 150.00   76
 17  ω     40.00 125.00   1.00    1.00    --  107.12 -61.00 -60.00   85
 18  ω     39.00 125.00   1.00    1.00    --  107.12 -45.00 150.00   86
 19  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 150.00   85
 20  ω     90.00 176.00   1.00    1.00    --  107.12  45.00-180.00   86
 21  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -60.00   91
 22  ω     37.00 113.00   1.00    1.00    --  107.12-111.00   0.00   76
 23  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  90.00   86
 24  ω     40.00 125.00   1.00    1.00    --  107.12 -61.00-150.00   85
 25  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 -60.00   72
 26  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 120.00   85
 27  ω    -55.00  34.00   1.00    1.00    --  -35.62  38.00 150.00   89
 28  ω    -32.00  52.00   1.00    1.00    --   35.62 -57.00 -30.00   84
 29  ω     19.00 103.00   1.00    1.00    --   35.62  57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1326792000
_diffrn_orient_matrix_UB_12      0.0520949000
_diffrn_orient_matrix_UB_13      0.0951488000
_diffrn_orient_matrix_UB_21      0.0989700000
_diffrn_orient_matrix_UB_22      0.0822390000
_diffrn_orient_matrix_UB_23      -0.0620515000
_diffrn_orient_matrix_UB_31      -0.0922097000
_diffrn_orient_matrix_UB_32      0.0948027000
_diffrn_orient_matrix_UB_33      0.0351741000
_diffrn_oxdiff_digest_frames     
;
01218a14438953b9fda73884460ad10c550003065fa
;
_diffrn_oxdiff_digest_hkl        
;
0174973a237a881b963699257d0e57cc619dac
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4652
_reflns_number_total             4863
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.8585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N1A(0.5) N1(0.5) N3(0.5) N3A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52402(2) 0.72375(2) 0.27050(2) 0.01851(6) Uani 1 1 d . . . . .
P1 P 0.32476(7) 0.54999(4) 0.24573(4) 0.01409(11) Uani 1 1 d . . . . .
P2 P 0.67278(6) 0.90070(4) 0.24300(4) 0.01433(11) Uani 1 1 d . . . . .
O2 O 0.57846(19) 0.91695(13) 0.13314(11) 0.0188(3) Uani 1 1 d . . . . .
O1 O 0.20246(18) 0.55081(12) 0.14053(11) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.7437(3) 0.74726(18) 0.47323(16) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.4372(3) 0.82926(18) 0.09161(15) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.3929(3) 0.73467(18) 0.14094(15) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.2524(3) 0.64744(17) 0.09457(15) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.2079(3) 0.75016(19) -0.04072(16) 0.0194(4) Uani 1 1 d . . . . .
H4 H 0.145774 0.755740 -0.100788 0.023 Uiso 1 1 calc R . . . .
C3 C 0.1592(3) 0.65284(19) 0.00432(16) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.066486 0.593021 -0.025303 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6601(3) 1.03549(19) 0.33238(16) 0.0193(4) Uani 1 1 d . . . . .
C11 C 0.3951(3) 0.41392(19) 0.20679(17) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.3475(3) 0.83937(19) 0.00189(16) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.379610 0.903970 -0.028997 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8807(3) 0.9004(2) 0.20914(18) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.7585(3) 1.1502(2) 0.3093(2) 0.0285(5) Uani 1 1 d . . . . .
H17A H 0.873807 1.153524 0.321590 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.735801 1.215929 0.353404 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.727943 1.153558 0.238493 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.1796(3) 0.5414(2) 0.34131(17) 0.0224(5) Uani 1 1 d . . . . .
C20 C 1.0017(3) 0.9179(2) 0.3074(2) 0.0307(6) Uani 1 1 d . . . . .
H20A H 1.020275 0.997324 0.345083 0.046 Uiso 1 1 calc GR . . . .
H20B H 1.103967 0.903567 0.289504 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.956928 0.863809 0.349494 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.4763(3) 1.0353(2) 0.3206(2) 0.0331(6) Uani 1 1 d . . . . .
H16A H 0.441947 1.046429 0.252585 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.459445 1.098165 0.370965 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.412908 0.961243 0.330852 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.7162(4) 1.0243(2) 0.44292(18) 0.0322(6) Uani 1 1 d . . . . .
H18A H 0.653806 0.951544 0.456379 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.699115 1.089242 0.490783 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.830958 1.025019 0.450802 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.2576(3) 0.3014(2) 0.1735(2) 0.0351(6) Uani 1 1 d . . . . .
H13A H 0.210416 0.280983 0.232763 0.053 Uiso 1 1 calc GR . . . .
H13B H 0.301596 0.238385 0.141859 0.053 Uiso 1 1 calc GR . . . .
H13C H 0.174330 0.314039 0.124818 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.8612(4) 0.7762(3) 0.1450(2) 0.0403(7) Uani 1 1 d . . . . .
H22A H 0.827982 0.718516 0.186487 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.964254 0.769531 0.122841 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.779246 0.762842 0.085799 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.9434(3) 0.9921(3) 0.1444(2) 0.0405(7) Uani 1 1 d . . . . .
H21A H 0.863088 0.982880 0.085080 0.061 Uiso 1 1 calc GR . . . .
H21B H 1.044713 0.980790 0.122283 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.961628 1.069887 0.185285 0.061 Uiso 1 1 calc GR . . . .
C12 C 0.4839(4) 0.4351(3) 0.1140(2) 0.0454(8) Uani 1 1 d . . . . .
H12A H 0.407259 0.443285 0.058852 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.529447 0.369438 0.091459 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.570779 0.505850 0.133708 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.5169(4) 0.4005(3) 0.2944(3) 0.0522(9) Uani 1 1 d . . . . .
H14A H 0.594636 0.474795 0.320981 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.574015 0.342579 0.268826 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.458512 0.375714 0.348433 0.078 Uiso 1 1 calc GR . . . .
C8 C 0.0215(4) 0.4449(3) 0.3052(2) 0.0457(8) Uani 1 1 d . . . . .
H8A H -0.022505 0.448528 0.236655 0.069 Uiso 1 1 calc GR . . . .
H8B H -0.057175 0.456194 0.351075 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.044581 0.369268 0.305248 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.1350(4) 0.6610(3) 0.3566(3) 0.0469(8) Uani 1 1 d . . . . .
H9A H 0.233256 0.723059 0.379212 0.070 Uiso 1 1 calc GR . . . .
H9B H 0.062235 0.664046 0.407585 0.070 Uiso 1 1 calc GR . . . .
H9C H 0.081507 0.670745 0.292422 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.2680(5) 0.5270(4) 0.4423(2) 0.0623(11) Uani 1 1 d . . . . .
H10A H 0.282656 0.448199 0.435281 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.203735 0.541250 0.496595 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.373522 0.582368 0.458575 0.093 Uiso 1 1 calc GR . . . .
N1A N 0.6240(9) 0.7090(6) 0.4197(5) 0.0486(19) Uani 0.5 1 d . U P . .
N1 N 0.6856(8) 0.6909(5) 0.3883(4) 0.0293(13) Uani 0.5 1 d . . P . .
N3 N 0.8074(15) 0.7922(12) 0.5573(8) 0.053(3) Uani 0.5 1 d . . P . .
N3A N 0.8572(12) 0.7866(12) 0.5330(8) 0.042(2) Uani 0.5 1 d . U P . .


_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 P1 2.3005(5) . ?
Pd1 P2 2.2996(5) . ?
Pd1 C1 1.989(2) . ?
Pd1 N1A 2.126(6) . ?
Pd1 N1 2.114(6) . ?
P1 O1 1.6537(15) . ?
P1 C11 1.853(2) . ?
P1 C7 1.849(2) . ?
P2 O2 1.6521(15) . ?
P2 C15 1.854(2) . ?
P2 C19 1.853(2) . ?
O2 C6 1.387(2) . ?
O1 C2 1.392(2) . ?
N2 N1A 1.127(7) . ?
N2 N1 1.203(6) . ?
N2 N3 1.170(12) . ?
N2 N3A 1.134(11) . ?
C6 C1 1.392(3) . ?
C6 C5 1.384(3) . ?
C1 C2 1.394(3) . ?
C2 C3 1.385(3) . ?
C4 C3 1.390(3) . ?
C4 C5 1.390(3) . ?
C15 C17 1.524(3) . ?
C15 C16 1.541(3) . ?
C15 C18 1.534(3) . ?
C11 C13 1.526(3) . ?
C11 C12 1.532(3) . ?
C11 C14 1.525(3) . ?
C19 C20 1.528(3) . ?
C19 C22 1.538(3) . ?
C19 C21 1.534(3) . ?
C7 C8 1.523(4) . ?
C7 C9 1.534(3) . ?
C7 C10 1.522(4) . ?
N1A N1 0.743(8) . ?
N3 N3A 0.563(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 160.269(19) . . ?
C1 Pd1 P1 80.23(6) . . ?
C1 Pd1 P2 80.04(6) . . ?
C1 Pd1 N1A 169.8(2) . . ?
C1 Pd1 N1 168.59(16) . . ?
N1A Pd1 P1 94.00(18) . . ?
N1A Pd1 P2 105.59(18) . . ?
N1 Pd1 P1 98.10(17) . . ?
N1 Pd1 P2 101.12(17) . . ?
N1 Pd1 N1A 20.2(2) . . ?
O1 P1 Pd1 104.37(5) . . ?
O1 P1 C11 101.83(9) . . ?
O1 P1 C7 101.33(10) . . ?
C11 P1 Pd1 115.45(8) . . ?
C7 P1 Pd1 115.88(8) . . ?
C7 P1 C11 114.99(11) . . ?
O2 P2 Pd1 104.38(5) . . ?
O2 P2 C15 101.59(9) . . ?
O2 P2 C19 100.90(9) . . ?
C15 P2 Pd1 116.70(7) . . ?
C19 P2 Pd1 115.19(8) . . ?
C19 P2 C15 114.87(10) . . ?
C6 O2 P2 114.77(12) . . ?
C2 O1 P1 114.66(13) . . ?
N1A N2 N1 37.0(4) . . ?
N1A N2 N3 146.6(7) . . ?
N1A N2 N3A 174.8(6) . . ?
N3 N2 N1 172.8(7) . . ?
N3A N2 N1 147.9(6) . . ?
N3A N2 N3 28.2(7) . . ?
O2 C6 C1 118.92(18) . . ?
C5 C6 O2 118.17(18) . . ?
C5 C6 C1 122.91(19) . . ?
C6 C1 Pd1 121.78(15) . . ?
C6 C1 C2 116.62(18) . . ?
C2 C1 Pd1 121.60(15) . . ?
O1 C2 C1 119.08(18) . . ?
C3 C2 O1 118.19(18) . . ?
C3 C2 C1 122.73(19) . . ?
C3 C4 C5 121.55(19) . . ?
C2 C3 C4 118.12(19) . . ?
C17 C15 P2 114.42(16) . . ?
C17 C15 C16 109.1(2) . . ?
C17 C15 C18 110.3(2) . . ?
C16 C15 P2 105.34(16) . . ?
C18 C15 P2 108.37(16) . . ?
C18 C15 C16 109.2(2) . . ?
C13 C11 P1 114.76(17) . . ?
C13 C11 C12 108.4(2) . . ?
C12 C11 P1 104.49(17) . . ?
C14 C11 P1 109.47(17) . . ?
C14 C11 C13 110.0(2) . . ?
C14 C11 C12 109.5(2) . . ?
C6 C5 C4 118.06(19) . . ?
C20 C19 P2 109.65(17) . . ?
C20 C19 C22 109.3(2) . . ?
C20 C19 C21 110.5(2) . . ?
C22 C19 P2 104.37(17) . . ?
C21 C19 P2 113.68(17) . . ?
C21 C19 C22 109.1(2) . . ?
C8 C7 P1 113.97(16) . . ?
C8 C7 C9 108.2(2) . . ?
C9 C7 P1 104.78(17) . . ?
C10 C7 P1 108.80(19) . . ?
C10 C7 C8 111.2(3) . . ?
C10 C7 C9 109.6(3) . . ?
N2 N1A Pd1 136.6(5) . . ?
N1 N1A Pd1 79.0(8) . . ?
N1 N1A N2 77.0(9) . . ?
N2 N1 Pd1 131.3(4) . . ?
N1A N1 Pd1 80.8(8) . . ?
N1A N1 N2 66.0(8) . . ?
N3A N3 N2 72(2) . . ?
N3 N3A N2 79(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_dyz-20190506
_database_code_depnum_ccdc_archive 'CCDC 1957717'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pd-NCS
_chemical_formula_moiety         'C25 H44 B N3 P2 Pd S'
_chemical_formula_sum            'C25 H44 B N3 P2 Pd S'
_chemical_formula_weight         597.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 B1 P1 S1 Pd1 Cl1'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9460(2)
_cell_length_b                   16.5470(4)
_cell_length_c                   23.1657(6)
_cell_angle_alpha                71.489(2)
_cell_angle_beta                 86.395(2)
_cell_angle_gamma                86.289(2)
_cell_volume                     2879.36(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10137
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4430
_cell_measurement_theta_min      4.1050
_shelx_estimated_absorpt_T_max   0.511
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    7.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26389
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.490
_diffrn_reflns_theta_min         3.948
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   9.00   1.00    1.00    --  -40.64 112.00-149.00   96
  2  ω     13.00  89.00   1.00    1.00    --   40.64-112.00 118.00   76
  3  ω    101.00 178.00   1.00    1.66    --  103.55 112.00-149.00   77
  4  ω     27.00 113.00   1.00    1.66    --  103.55-112.00 118.00   86
  5  ω   -115.00 -16.00   1.00    1.00    --  -40.64 -38.00  90.00   99
  6  ω   -117.00  -8.00   1.00    1.00    --  -40.64 -77.00   0.00  109
  7  ω    -32.00  69.00   1.00    1.00    --   40.64 -57.00-150.00  101
  8  ω     31.00 133.00   1.00    1.66    --  103.55 -61.00 -60.00  102
  9  ω     75.00 178.00   1.00    1.66    --  103.55  30.00 -90.00  103
 10  ω     21.00 109.00   1.00    1.66    --  103.55 -94.00-180.00   88
 11  ω     31.00 133.00   1.00    1.66    --  103.55 -61.00  90.00  102
 12  ω    106.00 178.00   1.00    1.66    --  103.55 111.00-180.00   72
 13  ω     86.00 112.00   1.00    1.66    --  103.55-111.00   0.00   26
 14  ω     27.00  64.00   1.00    1.66    --  103.55 -30.00 -90.00   37
 15  ω     68.00 120.00   1.00    1.66    --  103.55 -30.00 -90.00   52
 16  ω     64.00  92.00   1.00    1.66    --  103.55-111.00 -30.00   28
 17  ω     24.00  50.00   1.00    1.66    --  103.55 -94.00-150.00   26
 18  ω     63.00 109.00   1.00    1.66    --  103.55 -94.00-150.00   46
 19  ω    103.00 131.00   1.00    1.66    --  103.55 111.00 -30.00   28
 20  ω     31.00 124.00   1.00    1.66    --  103.55 -45.00-180.00   93
 21  ω     97.00 157.00   1.00    1.66    --  103.55  45.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0361153000
_diffrn_orient_matrix_UB_12      -0.0548778000
_diffrn_orient_matrix_UB_13      0.0665580000
_diffrn_orient_matrix_UB_21      0.0372051000
_diffrn_orient_matrix_UB_22      -0.0815421000
_diffrn_orient_matrix_UB_23      -0.0180363000
_diffrn_orient_matrix_UB_31      0.1874413000
_diffrn_orient_matrix_UB_32      0.0007882000
_diffrn_orient_matrix_UB_33      0.0131465000
_diffrn_oxdiff_digest_frames     
;
01ea7d67c00bdc6edfde17507d3dd77e620157194db
;
_diffrn_oxdiff_digest_hkl        
;
017a318b1552cbd2d90f27a7800ba979cfee76
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9236
_reflns_number_total             11158
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+4.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C5(H5), C28(H28), C3(H3), C2(H2), C4(H4), C29(H29)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C48(H48A,H48B,H48C), C19(H19A,H19B,
 H19C), C49(H49A,H49B,H49C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C15(H15A,
 H15B,H15C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C12(H12A,H12B,
 H12C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C43(H43A,
 H43B,H43C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.14907(3) 0.71309(2) 0.37983(2) 0.01653(7) Uani 1 1 d . . . . .
Pd2 Pd -0.36326(3) 1.27558(2) 0.10769(2) 0.01624(7) Uani 1 1 d . . . . .
P1 P 0.04378(12) 0.76596(6) 0.28204(4) 0.01697(18) Uani 1 1 d . . . . .
P3 P -0.45801(12) 1.15088(6) 0.09727(4) 0.01699(18) Uani 1 1 d . . . . .
P4 P -0.32548(12) 1.37574(6) 0.15720(4) 0.01722(19) Uani 1 1 d . . . . .
P2 P 0.19943(12) 0.71339(6) 0.47825(4) 0.01664(18) Uani 1 1 d . . . . .
S1 S 0.40566(18) 0.46727(8) 0.33032(6) 0.0438(3) Uani 1 1 d . . . . .
S2 S -0.05674(16) 1.33518(9) -0.08906(5) 0.0425(3) Uani 1 1 d . . . . .
N4 N -0.5436(4) 1.27287(19) 0.22906(14) 0.0186(6) Uani 1 1 d . . . . .
N6 N -0.2133(4) 1.3180(2) 0.02509(15) 0.0247(7) Uani 1 1 d . . . . .
N1 N -0.0794(4) 0.8753(2) 0.33754(15) 0.0217(7) Uani 1 1 d . . . . .
N2 N -0.0199(4) 0.84200(19) 0.43735(14) 0.0196(7) Uani 1 1 d . . . . .
N3 N -0.5900(4) 1.1547(2) 0.20345(14) 0.0209(7) Uani 1 1 d . . . . .
N5 N 0.2874(4) 0.6016(2) 0.37310(16) 0.0266(7) Uani 1 1 d . . . . .
C27 C -0.7174(5) 1.2318(3) 0.32850(18) 0.0240(8) Uani 1 1 d . . . . .
H27 H -0.700101 1.280412 0.338919 0.029 Uiso 1 1 calc R . . . .
C26 C -0.6469(5) 1.2212(2) 0.27508(17) 0.0193(7) Uani 1 1 d . . . . .
C17 C 0.1504(5) 0.6145(2) 0.54180(18) 0.0238(8) Uani 1 1 d . . . . .
C7 C -0.0764(5) 0.8693(2) 0.27682(17) 0.0237(8) Uani 1 1 d . . . . .
H7A H -0.019949 0.916944 0.248084 0.028 Uiso 1 1 calc R . . . .
H7B H -0.190059 0.868710 0.263998 0.028 Uiso 1 1 calc R . . . .
B1 B 0.0140(5) 0.8147(3) 0.3848(2) 0.0193(8) Uani 1 1 d . . . . .
C6 C -0.1303(5) 0.9142(2) 0.42293(18) 0.0203(8) Uani 1 1 d . . . . .
C13 C 0.2129(5) 0.7982(2) 0.22021(18) 0.0217(8) Uani 1 1 d . . . . .
C50 C -0.1486(5) 1.3259(2) -0.02275(18) 0.0223(8) Uani 1 1 d . . . . .
C31 C -0.6756(5) 1.1473(2) 0.25928(17) 0.0193(7) Uani 1 1 d . . . . .
C1 C -0.1675(5) 0.9352(2) 0.36102(18) 0.0219(8) Uani 1 1 d . . . . .
C9 C -0.1172(5) 0.6982(2) 0.26729(18) 0.0218(8) Uani 1 1 d . . . . .
C8 C 0.0490(5) 0.7948(2) 0.49553(17) 0.0223(8) Uani 1 1 d . . . . .
H8A H -0.039439 0.767713 0.524723 0.027 Uiso 1 1 calc R . . . .
H8B H 0.107101 0.832013 0.511810 0.027 Uiso 1 1 calc R . . . .
C21 C 0.4123(5) 0.7542(3) 0.48015(19) 0.0252(8) Uani 1 1 d . . . . .
C30 C -0.7740(5) 1.0840(2) 0.29711(18) 0.0236(8) Uani 1 1 d . . . . .
H30 H -0.792490 1.035383 0.286975 0.028 Uiso 1 1 calc R . . . .
C32 C -0.4776(5) 1.3545(2) 0.22460(17) 0.0218(8) Uani 1 1 d . . . . .
H32A H -0.420799 1.351233 0.261190 0.026 Uiso 1 1 calc R . . . .
H32B H -0.567174 1.398705 0.218149 0.026 Uiso 1 1 calc R . . . .
C10 C -0.1985(5) 0.7358(3) 0.20532(19) 0.0293(9) Uani 1 1 d . . . . .
H10A H -0.244119 0.792470 0.201174 0.044 Uiso 1 1 calc GR . . . .
H10B H -0.287490 0.700639 0.202863 0.044 Uiso 1 1 calc GR . . . .
H10C H -0.114789 0.737927 0.173213 0.044 Uiso 1 1 calc GR . . . .
C35 C -0.3894(6) 1.5505(3) 0.1500(2) 0.0332(10) Uani 1 1 d . . . . .
H35A H -0.454969 1.526885 0.187141 0.050 Uiso 1 1 calc GR . . . .
H35B H -0.441449 1.604063 0.126891 0.050 Uiso 1 1 calc GR . . . .
H35C H -0.277402 1.559312 0.159348 0.050 Uiso 1 1 calc GR . . . .
C5 C -0.2022(5) 0.9612(2) 0.45884(19) 0.0242(8) Uani 1 1 d . . . . .
H5 H -0.177496 0.947357 0.499658 0.029 Uiso 1 1 calc R . . . .
C34 C -0.3805(6) 1.4887(2) 0.11254(18) 0.0262(9) Uani 1 1 d . . . . .
C48 C -0.6910(6) 1.0901(3) 0.0334(2) 0.0327(10) Uani 1 1 d . . . . .
H48A H -0.603785 1.059366 0.017225 0.049 Uiso 1 1 calc GR . . . .
H48B H -0.783308 1.105264 0.006569 0.049 Uiso 1 1 calc GR . . . .
H48C H -0.729970 1.054769 0.072865 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.1424(6) 0.6248(3) 0.60561(18) 0.0301(9) Uani 1 1 d . . . . .
H19A H 0.253649 0.633001 0.616063 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.098932 0.574483 0.634851 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.069652 0.673402 0.605742 0.045 Uiso 1 1 calc GR . . . .
C42 C -0.2850(5) 1.0713(2) 0.08975(18) 0.0228(8) Uani 1 1 d . . . . .
C25 C 0.3383(5) 0.5453(2) 0.35603(18) 0.0244(8) Uani 1 1 d . . . . .
C28 C -0.8150(5) 1.1674(3) 0.36603(19) 0.0293(9) Uani 1 1 d . . . . .
H28 H -0.861836 1.172859 0.402482 0.035 Uiso 1 1 calc R . . . .
C3 C -0.3475(5) 1.0514(3) 0.3707(2) 0.0303(9) Uani 1 1 d . . . . .
H3 H -0.420232 1.098158 0.353584 0.036 Uiso 1 1 calc R . . . .
C49 C -0.5533(6) 1.2263(3) -0.02333(19) 0.0327(10) Uani 1 1 d . . . . .
H49A H -0.501201 1.274676 -0.018957 0.049 Uiso 1 1 calc GR . . . .
H49B H -0.644768 1.245609 -0.050317 0.049 Uiso 1 1 calc GR . . . .
H49C H -0.471434 1.193377 -0.039846 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.4586(6) 0.7559(3) 0.54296(19) 0.0302(9) Uani 1 1 d . . . . .
H23A H 0.367094 0.782674 0.560317 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.558257 0.787494 0.538786 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.479495 0.698576 0.569116 0.045 Uiso 1 1 calc GR . . . .
C2 C -0.2759(5) 1.0044(2) 0.33466(19) 0.0256(9) Uani 1 1 d . . . . .
H2 H -0.300082 1.018962 0.293746 0.031 Uiso 1 1 calc R . . . .
C46 C -0.6209(5) 1.1710(3) 0.03904(18) 0.0245(8) Uani 1 1 d . . . . .
C39 C -0.0742(6) 1.4194(3) 0.2240(2) 0.0356(10) Uani 1 1 d . . . . .
H39A H -0.056259 1.474166 0.194464 0.053 Uiso 1 1 calc GR . . . .
H39B H 0.025715 1.399469 0.246602 0.053 Uiso 1 1 calc GR . . . .
H39C H -0.167213 1.424290 0.251460 0.053 Uiso 1 1 calc GR . . . .
C4 C -0.3127(5) 1.0301(3) 0.4319(2) 0.0285(9) Uani 1 1 d . . . . .
H4 H -0.363771 1.062122 0.455210 0.034 Uiso 1 1 calc R . . . .
C33 C -0.5729(5) 1.0937(2) 0.17075(17) 0.0228(8) Uani 1 1 d . . . . .
H33A H -0.682709 1.077469 0.163294 0.027 Uiso 1 1 calc R . . . .
H33B H -0.508520 1.042830 0.193282 0.027 Uiso 1 1 calc R . . . .
B2 B -0.5064(6) 1.2337(3) 0.1830(2) 0.0208(9) Uani 1 1 d . . . . .
C15 C 0.3116(5) 0.7191(3) 0.2121(2) 0.0308(9) Uani 1 1 d . . . . .
H15A H 0.342213 0.681183 0.251270 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.411864 0.736442 0.186981 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.242301 0.690341 0.193113 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.2792(6) 0.5424(3) 0.5391(2) 0.0352(11) Uani 1 1 d . . . . .
H20A H 0.289552 0.539352 0.498350 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.241685 0.489174 0.566468 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.386793 0.553568 0.550894 0.053 Uiso 1 1 calc GR . . . .
C44 C -0.3371(6) 0.9786(2) 0.1096(2) 0.0302(9) Uani 1 1 d . . . . .
H44A H -0.367247 0.960340 0.152390 0.045 Uiso 1 1 calc GR . . . .
H44B H -0.244596 0.942877 0.101516 0.045 Uiso 1 1 calc GR . . . .
H44C H -0.432242 0.974504 0.087235 0.045 Uiso 1 1 calc GR . . . .
C38 C -0.1142(5) 1.3559(3) 0.1915(2) 0.0272(9) Uani 1 1 d . . . . .
C45 C -0.2096(6) 1.0957(3) 0.02426(19) 0.0299(9) Uani 1 1 d . . . . .
H45A H -0.289576 1.086050 -0.001961 0.045 Uiso 1 1 calc GR . . . .
H45B H -0.108092 1.061478 0.022947 0.045 Uiso 1 1 calc GR . . . .
H45C H -0.184031 1.154905 0.010800 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.1530(6) 0.8540(3) 0.15807(19) 0.0334(10) Uani 1 1 d . . . . .
H16A H 0.086582 0.821272 0.141254 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.249123 0.873837 0.131161 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.085815 0.902068 0.162772 0.050 Uiso 1 1 calc GR . . . .
C37 C -0.2505(7) 1.5182(3) 0.0584(2) 0.0415(12) Uani 1 1 d . . . . .
H37A H -0.142392 1.521804 0.073520 0.062 Uiso 1 1 calc GR . . . .
H37B H -0.286614 1.573215 0.031925 0.062 Uiso 1 1 calc GR . . . .
H37C H -0.241817 1.477868 0.036235 0.062 Uiso 1 1 calc GR . . . .
C47 C -0.7645(5) 1.2239(3) 0.0603(2) 0.0336(10) Uani 1 1 d . . . . .
H47A H -0.808447 1.191420 0.099860 0.050 Uiso 1 1 calc GR . . . .
H47B H -0.852877 1.237412 0.031886 0.050 Uiso 1 1 calc GR . . . .
H47C H -0.721268 1.275675 0.062413 0.050 Uiso 1 1 calc GR . . . .
C12 C -0.0398(6) 0.6089(3) 0.2735(2) 0.0344(10) Uani 1 1 d . . . . .
H12A H 0.038809 0.611656 0.239782 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.127642 0.571571 0.273656 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.017911 0.587317 0.310909 0.052 Uiso 1 1 calc GR . . . .
C29 C -0.8450(6) 1.0952(3) 0.35100(19) 0.0300(9) Uani 1 1 d . . . . .
H29 H -0.912724 1.053834 0.376916 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4090(6) 0.8451(3) 0.4352(2) 0.0367(11) Uani 1 1 d . . . . .
H22A H 0.380797 0.843894 0.395826 0.055 Uiso 1 1 calc GR . . . .
H22B H 0.518021 0.868235 0.432377 0.055 Uiso 1 1 calc GR . . . .
H22C H 0.325947 0.880113 0.449365 0.055 Uiso 1 1 calc GR . . . .
C18 C -0.0250(6) 0.5918(3) 0.5285(2) 0.0360(10) Uani 1 1 d . . . . .
H18A H -0.106642 0.636365 0.530472 0.054 Uiso 1 1 calc GR . . . .
H18B H -0.056131 0.539073 0.558200 0.054 Uiso 1 1 calc GR . . . .
H18C H -0.021609 0.585885 0.488538 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.2547(5) 0.6901(3) 0.3188(2) 0.0340(10) Uani 1 1 d . . . . .
H11A H -0.203785 0.668409 0.357589 0.051 Uiso 1 1 calc GR . . . .
H11B H -0.337253 0.651786 0.316107 0.051 Uiso 1 1 calc GR . . . .
H11C H -0.308379 0.745219 0.314732 0.051 Uiso 1 1 calc GR . . . .
C43 C -0.1493(5) 1.0791(3) 0.1318(2) 0.0346(10) Uani 1 1 d . . . . .
H43A H -0.113286 1.136584 0.119068 0.052 Uiso 1 1 calc GR . . . .
H43B H -0.054577 1.040865 0.129740 0.052 Uiso 1 1 calc GR . . . .
H43C H -0.195282 1.064539 0.172962 0.052 Uiso 1 1 calc GR . . . .
C36 C -0.5521(7) 1.4861(3) 0.0879(2) 0.0427(12) Uani 1 1 d . . . . .
H36A H -0.544950 1.447586 0.064282 0.064 Uiso 1 1 calc GR . . . .
H36B H -0.586464 1.542209 0.062589 0.064 Uiso 1 1 calc GR . . . .
H36C H -0.633282 1.466918 0.121227 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.5460(6) 0.6998(4) 0.4567(3) 0.0447(13) Uani 1 1 d . . . . .
H24A H 0.556508 0.643926 0.486013 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.652522 0.726227 0.450501 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.512653 0.695115 0.418771 0.067 Uiso 1 1 calc GR . . . .
C14 C 0.3328(6) 0.8476(3) 0.2445(2) 0.0407(12) Uani 1 1 d . . . . .
H14A H 0.273070 0.896866 0.250490 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.425774 0.865486 0.215580 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.374574 0.811543 0.282553 0.061 Uiso 1 1 calc GR . . . .
C40 C -0.1146(7) 1.2655(3) 0.2374(3) 0.0499(14) Uani 1 1 d . . . . .
H40A H -0.197920 1.263875 0.269584 0.075 Uiso 1 1 calc GR . . . .
H40B H -0.005278 1.250286 0.254254 0.075 Uiso 1 1 calc GR . . . .
H40C H -0.140854 1.225718 0.217192 0.075 Uiso 1 1 calc GR . . . .
C41 C 0.0224(6) 1.3574(4) 0.1415(3) 0.0493(14) Uani 1 1 d . . . . .
H41A H -0.006632 1.320805 0.119160 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.128872 1.337782 0.159770 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.030719 1.414647 0.114365 0.074 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3415(9) . ?
Pd1 P2 2.3411(9) . ?
Pd1 N5 2.130(3) . ?
Pd1 B1 1.967(4) . ?
Pd2 P3 2.3288(9) . ?
Pd2 P4 2.3380(9) . ?
Pd2 N6 2.131(3) . ?
Pd2 B2 1.975(5) . ?
P1 C7 1.877(4) . ?
P1 C13 1.873(4) . ?
P1 C9 1.869(4) . ?
P3 C42 1.880(4) . ?
P3 C46 1.867(4) . ?
P3 C33 1.876(4) . ?
P4 C32 1.869(4) . ?
P4 C34 1.865(4) . ?
P4 C38 1.867(4) . ?
P2 C17 1.864(4) . ?
P2 C8 1.864(4) . ?
P2 C21 1.869(4) . ?
S1 C25 1.633(4) . ?
S2 C50 1.625(4) . ?
N4 C26 1.393(5) . ?
N4 C32 1.451(5) . ?
N4 B2 1.422(5) . ?
N6 C50 1.164(5) . ?
N1 C7 1.440(5) . ?
N1 B1 1.436(5) . ?
N1 C1 1.405(5) . ?
N2 B1 1.432(5) . ?
N2 C6 1.399(5) . ?
N2 C8 1.447(5) . ?
N3 C31 1.397(5) . ?
N3 C33 1.438(5) . ?
N3 B2 1.433(5) . ?
N5 C25 1.163(5) . ?
C27 C26 1.384(5) . ?
C27 C28 1.389(6) . ?
C26 C31 1.419(5) . ?
C17 C19 1.538(5) . ?
C17 C20 1.535(6) . ?
C17 C18 1.541(6) . ?
C6 C1 1.410(5) . ?
C6 C5 1.385(5) . ?
C13 C15 1.538(5) . ?
C13 C16 1.529(5) . ?
C13 C14 1.534(6) . ?
C31 C30 1.383(5) . ?
C1 C2 1.386(5) . ?
C9 C10 1.537(5) . ?
C9 C12 1.531(5) . ?
C9 C11 1.546(6) . ?
C21 C23 1.532(6) . ?
C21 C22 1.533(6) . ?
C21 C24 1.533(6) . ?
C30 C29 1.398(6) . ?
C35 C34 1.533(6) . ?
C5 C4 1.395(5) . ?
C34 C37 1.546(6) . ?
C34 C36 1.519(6) . ?
C48 C46 1.528(6) . ?
C42 C44 1.532(5) . ?
C42 C45 1.533(5) . ?
C42 C43 1.535(6) . ?
C28 C29 1.384(6) . ?
C3 C2 1.386(6) . ?
C3 C4 1.389(6) . ?
C49 C46 1.530(6) . ?
C46 C47 1.544(6) . ?
C39 C38 1.534(6) . ?
C38 C40 1.537(6) . ?
C38 C41 1.531(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 156.33(3) . . ?
N5 Pd1 P1 100.20(9) . . ?
N5 Pd1 P2 103.39(9) . . ?
B1 Pd1 P1 78.40(13) . . ?
B1 Pd1 P2 78.08(13) . . ?
B1 Pd1 N5 177.84(15) . . ?
P3 Pd2 P4 156.18(3) . . ?
N6 Pd2 P3 99.32(9) . . ?
N6 Pd2 P4 104.34(9) . . ?
B2 Pd2 P3 78.76(13) . . ?
B2 Pd2 P4 77.62(13) . . ?
B2 Pd2 N6 177.96(15) . . ?
C7 P1 Pd1 107.22(12) . . ?
C13 P1 Pd1 113.32(12) . . ?
C13 P1 C7 103.24(18) . . ?
C9 P1 Pd1 113.76(13) . . ?
C9 P1 C7 103.83(18) . . ?
C9 P1 C13 114.14(18) . . ?
C42 P3 Pd2 114.36(13) . . ?
C46 P3 Pd2 113.21(13) . . ?
C46 P3 C42 113.50(18) . . ?
C46 P3 C33 103.96(19) . . ?
C33 P3 Pd2 107.16(12) . . ?
C33 P3 C42 103.34(17) . . ?
C32 P4 Pd2 107.92(12) . . ?
C34 P4 Pd2 115.17(13) . . ?
C34 P4 C32 103.31(18) . . ?
C34 P4 C38 115.7(2) . . ?
C38 P4 Pd2 109.77(14) . . ?
C38 P4 C32 103.83(19) . . ?
C17 P2 Pd1 116.52(13) . . ?
C17 P2 C8 102.54(18) . . ?
C17 P2 C21 114.53(18) . . ?
C8 P2 Pd1 107.18(12) . . ?
C8 P2 C21 104.21(18) . . ?
C21 P2 Pd1 110.47(13) . . ?
C26 N4 C32 128.9(3) . . ?
C26 N4 B2 109.6(3) . . ?
B2 N4 C32 121.6(3) . . ?
C50 N6 Pd2 164.2(3) . . ?
B1 N1 C7 121.5(3) . . ?
C1 N1 C7 128.9(3) . . ?
C1 N1 B1 109.6(3) . . ?
B1 N2 C8 121.4(3) . . ?
C6 N2 B1 109.7(3) . . ?
C6 N2 C8 128.8(3) . . ?
C31 N3 C33 128.4(3) . . ?
C31 N3 B2 109.2(3) . . ?
B2 N3 C33 122.3(3) . . ?
C25 N5 Pd1 162.1(3) . . ?
C26 C27 C28 117.6(4) . . ?
N4 C26 C31 107.9(3) . . ?
C27 C26 N4 131.3(4) . . ?
C27 C26 C31 120.7(3) . . ?
C19 C17 P2 114.6(3) . . ?
C19 C17 C18 108.9(4) . . ?
C20 C17 P2 109.5(3) . . ?
C20 C17 C19 110.1(3) . . ?
C20 C17 C18 108.9(4) . . ?
C18 C17 P2 104.6(3) . . ?
N1 C7 P1 104.8(2) . . ?
N1 B1 Pd1 127.7(3) . . ?
N2 B1 Pd1 127.4(3) . . ?
N2 B1 N1 104.9(3) . . ?
N2 C6 C1 108.2(3) . . ?
C5 C6 N2 130.7(4) . . ?
C5 C6 C1 121.1(3) . . ?
C15 C13 P1 110.6(3) . . ?
C16 C13 P1 115.6(3) . . ?
C16 C13 C15 108.5(3) . . ?
C16 C13 C14 109.6(4) . . ?
C14 C13 P1 104.1(3) . . ?
C14 C13 C15 108.1(4) . . ?
N6 C50 S2 179.0(4) . . ?
N3 C31 C26 107.7(3) . . ?
C30 C31 N3 131.6(4) . . ?
C30 C31 C26 120.7(3) . . ?
N1 C1 C6 107.7(3) . . ?
C2 C1 N1 132.0(4) . . ?
C2 C1 C6 120.4(4) . . ?
C10 C9 P1 114.4(3) . . ?
C10 C9 C11 109.2(3) . . ?
C12 C9 P1 110.1(3) . . ?
C12 C9 C10 109.8(3) . . ?
C12 C9 C11 108.1(4) . . ?
C11 C9 P1 105.0(3) . . ?
N2 C8 P2 104.4(2) . . ?
C23 C21 P2 114.6(3) . . ?
C23 C21 C22 109.6(3) . . ?
C23 C21 C24 109.4(4) . . ?
C22 C21 P2 105.7(3) . . ?
C24 C21 P2 108.9(3) . . ?
C24 C21 C22 108.4(4) . . ?
C31 C30 C29 118.2(4) . . ?
N4 C32 P4 103.8(2) . . ?
C6 C5 C4 117.9(4) . . ?
C35 C34 P4 114.1(3) . . ?
C35 C34 C37 109.9(3) . . ?
C37 C34 P4 108.9(3) . . ?
C36 C34 P4 104.8(3) . . ?
C36 C34 C35 110.1(4) . . ?
C36 C34 C37 108.9(4) . . ?
C44 C42 P3 114.7(3) . . ?
C44 C42 C45 109.4(3) . . ?
C44 C42 C43 108.7(3) . . ?
C45 C42 P3 110.6(3) . . ?
C45 C42 C43 108.6(3) . . ?
C43 C42 P3 104.5(3) . . ?
N5 C25 S1 178.2(4) . . ?
C29 C28 C27 122.2(4) . . ?
C2 C3 C4 121.2(4) . . ?
C1 C2 C3 118.4(4) . . ?
C48 C46 P3 114.2(3) . . ?
C48 C46 C49 109.9(4) . . ?
C48 C46 C47 109.5(3) . . ?
C49 C46 P3 110.9(3) . . ?
C49 C46 C47 107.2(3) . . ?
C47 C46 P3 104.8(3) . . ?
C3 C4 C5 121.0(4) . . ?
N3 C33 P3 104.3(2) . . ?
N4 B2 Pd2 128.0(3) . . ?
N4 B2 N3 105.6(3) . . ?
N3 B2 Pd2 126.4(3) . . ?
C39 C38 P4 114.2(3) . . ?
C39 C38 C40 109.4(4) . . ?
C40 C38 P4 106.0(3) . . ?
C41 C38 P4 109.1(3) . . ?
C41 C38 C39 109.4(4) . . ?
C41 C38 C40 108.5(4) . . ?
C28 C29 C30 120.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_dyz20190726
_database_code_depnum_ccdc_archive 'CCDC 1957719'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pd-N3
_chemical_formula_moiety         'C24 H44 B N5 P2 Pd'
_chemical_formula_sum            'C24 H44 B N5 P2 Pd'
_chemical_formula_weight         581.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 N1 P1 Pd1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2561(3)
_cell_length_b                   16.6838(3)
_cell_length_c                   14.5569(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.454(2)
_cell_angle_gamma                90
_cell_volume                     2868.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    294.5(6)
_cell_measurement_theta_max      71.3500
_cell_measurement_theta_min      4.0980
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    6.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.511
_diffrn_reflns_theta_min         4.117
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.5(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  28.00   1.00    1.00    --  -35.62  86.00-163.00   41
  2  ω    -46.00 -20.00   1.00    1.00    --  -35.62  86.00-163.00   26
  3  ω     56.00 138.00   1.00    1.42    --  107.12 -86.00  77.00   82
  4  ω     99.00 175.00   1.00    1.42    --  107.12  86.00-163.00   76
  5  ω   -100.00 -37.00   1.00    1.00    --  -35.62-178.00  60.00   63
  6  ω   -101.00 -37.00   1.00    1.00    --  -35.62-178.00 -90.00   64
  7  ω    -98.00 -19.00   1.00    1.00    --  -35.62 -57.00  60.00   79
  8  ω     57.00  82.00   1.00    1.00    --   35.62 178.00 -30.00   25
  9  ω     57.00  99.00   1.00    1.00    --   35.62 178.00  60.00   42
 10  ω      2.00  27.00   1.00    1.00    --   35.62 -86.00  77.00   25
 11  ω     37.00 100.00   1.00    1.42    --  107.12-111.00  60.00   63
 12  ω     80.00 132.00   1.00    1.42    --  107.12 -77.00-120.00   52
 13  ω    105.00 158.00   1.00    1.42    --  107.12 111.00 -90.00   53
 14  ω     85.00 170.00   1.00    1.42    --  107.12  77.00 -60.00   85
 15  ω    104.00 171.00   1.00    1.42    --  107.12  77.00  60.00   67
 16  ω     41.00 128.00   1.00    1.42    --  107.12 -30.00 120.00   87
 17  ω     78.00 103.00   1.00    1.42    --  107.12 -30.00 150.00   25
 18  ω     48.00  73.00   1.00    1.42    --  107.12 -77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866578000
_diffrn_orient_matrix_UB_12      -0.0590993000
_diffrn_orient_matrix_UB_13      -0.0603081000
_diffrn_orient_matrix_UB_21      -0.0210603000
_diffrn_orient_matrix_UB_22      0.0581033000
_diffrn_orient_matrix_UB_23      -0.0852892000
_diffrn_orient_matrix_UB_31      0.0951112000
_diffrn_orient_matrix_UB_32      -0.0408339000
_diffrn_orient_matrix_UB_33      -0.0337270000
_diffrn_oxdiff_digest_frames     
;
01e68220c8b55d8a872f8f38eed7be34e300035d42d
;
_diffrn_oxdiff_digest_hkl        
;
01242964658b09dab088d14869ba68a03c7003
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5007
_reflns_number_total             5445
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+1.5333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C24(H24A,H24B,
 H24C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C11(H11A,
 H11B,H11C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C),
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.39459(2) 0.74260(2) 0.43535(2) 0.03701(8) Uani 1 1 d . . . . .
P2 P 0.25336(5) 0.64906(4) 0.43688(5) 0.03682(15) Uani 1 1 d . . . . .
P1 P 0.56002(5) 0.78966(4) 0.40272(5) 0.03884(15) Uani 1 1 d . . . . .
N2 N 0.3515(2) 0.59268(14) 0.31035(15) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.5119(2) 0.65761(14) 0.30209(16) 0.0421(5) Uani 1 1 d . . . . .
C1 C 0.4961(2) 0.59195(16) 0.24037(18) 0.0412(6) Uani 1 1 d . . . . .
C6 C 0.3969(3) 0.55245(17) 0.24473(19) 0.0437(6) Uani 1 1 d . . . . .
C8 C 0.2496(3) 0.57590(18) 0.3384(2) 0.0485(7) Uani 1 1 d . . . . .
H8A H 0.249555 0.521177 0.360928 0.058 Uiso 1 1 calc R . . . .
H8B H 0.183048 0.584161 0.285670 0.058 Uiso 1 1 calc R . . . .
C2 C 0.5611(3) 0.5653(2) 0.1813(2) 0.0526(7) Uani 1 1 d . . . . .
H2 H 0.628035 0.590687 0.179410 0.063 Uiso 1 1 calc R . . . .
N4 N 0.3414(3) 0.8491(2) 0.5904(3) 0.0845(11) Uani 1 1 d . . . . .
N3 N 0.3598(3) 0.8420(2) 0.5213(3) 0.1006(15) Uani 1 1 d . . . . .
B1 B 0.4216(3) 0.65951(19) 0.3462(2) 0.0384(6) Uani 1 1 d . . . . .
C13 C 0.5443(3) 0.8864(2) 0.3348(2) 0.0558(8) Uani 1 1 d . . . . .
C7 C 0.6002(3) 0.7162(2) 0.3201(3) 0.0590(9) Uani 1 1 d . . . . .
H7A H 0.604078 0.742126 0.261476 0.071 Uiso 1 1 calc R . . . .
H7B H 0.672880 0.691807 0.349806 0.071 Uiso 1 1 calc R . . . .
C17 C 0.1042(2) 0.6875(2) 0.4087(2) 0.0529(7) Uani 1 1 d . . . . .
C21 C 0.2941(3) 0.5873(2) 0.5485(2) 0.0553(8) Uani 1 1 d . . . . .
C3 C 0.5207(3) 0.4987(2) 0.1253(2) 0.0649(9) Uani 1 1 d . . . . .
H3 H 0.561919 0.479024 0.084930 0.078 Uiso 1 1 calc R . . . .
C5 C 0.3581(3) 0.4862(2) 0.1877(2) 0.0609(8) Uani 1 1 d . . . . .
H5 H 0.291992 0.459721 0.189700 0.073 Uiso 1 1 calc R . . . .
C18 C 0.0895(3) 0.7388(2) 0.4909(3) 0.0724(11) Uani 1 1 d . . . . .
H18A H 0.085229 0.704809 0.543081 0.109 Uiso 1 1 calc GR . . . .
H18B H 0.021011 0.769468 0.470448 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.152827 0.774427 0.511108 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.6814(3) 0.7881(3) 0.5116(2) 0.0644(9) Uani 1 1 d . . . . .
C22 C 0.3994(3) 0.5407(3) 0.5441(3) 0.0819(13) Uani 1 1 d . . . . .
H22A H 0.381309 0.505507 0.489931 0.123 Uiso 1 1 calc GR . . . .
H22B H 0.425925 0.509666 0.601253 0.123 Uiso 1 1 calc GR . . . .
H22C H 0.457494 0.577446 0.538287 0.123 Uiso 1 1 calc GR . . . .
C19 C 0.0130(3) 0.6214(3) 0.3849(3) 0.0806(12) Uani 1 1 d . . . . .
H19A H 0.026894 0.586870 0.336524 0.121 Uiso 1 1 calc GR . . . .
H19B H -0.060380 0.645593 0.362245 0.121 Uiso 1 1 calc GR . . . .
H19C H 0.015576 0.590649 0.441198 0.121 Uiso 1 1 calc GR . . . .
C24 C 0.3252(4) 0.6437(3) 0.6345(2) 0.0766(11) Uani 1 1 d . . . . .
H24A H 0.384720 0.679099 0.628514 0.115 Uiso 1 1 calc GR . . . .
H24B H 0.350375 0.612807 0.691861 0.115 Uiso 1 1 calc GR . . . .
H24C H 0.260024 0.674678 0.637042 0.115 Uiso 1 1 calc GR . . . .
C4 C 0.4222(4) 0.4612(2) 0.1276(3) 0.0709(10) Uani 1 1 d . . . . .
H4 H 0.397426 0.417563 0.087609 0.085 Uiso 1 1 calc R . . . .
C20 C 0.0927(4) 0.7417(2) 0.3215(3) 0.0755(12) Uani 1 1 d . . . . .
H20A H 0.150533 0.782112 0.335927 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.019610 0.766789 0.305387 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.100855 0.710070 0.268612 0.113 Uiso 1 1 calc GR . . . .
C23 C 0.2038(4) 0.5275(2) 0.5604(3) 0.0778(11) Uani 1 1 d . . . . .
H23A H 0.139777 0.556195 0.569955 0.117 Uiso 1 1 calc GR . . . .
H23B H 0.234813 0.493830 0.614536 0.117 Uiso 1 1 calc GR . . . .
H23C H 0.180169 0.495008 0.504146 0.117 Uiso 1 1 calc GR . . . .
C14 C 0.6485(4) 0.9126(3) 0.3049(4) 0.0929(15) Uani 1 1 d . . . . .
H14A H 0.706776 0.928446 0.360126 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.629349 0.957060 0.261673 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.675043 0.868858 0.273821 0.139 Uiso 1 1 calc GR . . . .
C11 C 0.6601(4) 0.8494(4) 0.5829(3) 0.122(2) Uani 1 1 d . . . . .
H11A H 0.667401 0.902552 0.559947 0.184 Uiso 1 1 calc GR . . . .
H11B H 0.714418 0.841904 0.643368 0.184 Uiso 1 1 calc GR . . . .
H11C H 0.585112 0.842280 0.590135 0.184 Uiso 1 1 calc GR . . . .
C15 C 0.5077(5) 0.9525(3) 0.3913(4) 0.1052(18) Uani 1 1 d . . . . .
H15A H 0.442847 0.935133 0.411162 0.158 Uiso 1 1 calc GR . . . .
H15B H 0.488519 0.999442 0.352187 0.158 Uiso 1 1 calc GR . . . .
H15C H 0.568455 0.964825 0.446382 0.158 Uiso 1 1 calc GR . . . .
N5 N 0.3183(5) 0.8577(4) 0.6640(3) 0.140(2) Uani 1 1 d . . . . .
C10 C 0.7970(3) 0.8056(4) 0.4952(4) 0.114(2) Uani 1 1 d . . . . .
H10A H 0.808738 0.771221 0.445840 0.171 Uiso 1 1 calc GR . . . .
H10B H 0.855081 0.796098 0.553038 0.171 Uiso 1 1 calc GR . . . .
H10C H 0.799856 0.860571 0.476391 0.171 Uiso 1 1 calc GR . . . .
C16 C 0.4463(4) 0.8705(4) 0.2450(3) 0.1058(18) Uani 1 1 d . . . . .
H16A H 0.467565 0.828626 0.208035 0.159 Uiso 1 1 calc GR . . . .
H16B H 0.430205 0.918529 0.207504 0.159 Uiso 1 1 calc GR . . . .
H16C H 0.380081 0.854495 0.263764 0.159 Uiso 1 1 calc GR . . . .
C12 C 0.6817(5) 0.7048(4) 0.5536(5) 0.151(3) Uani 1 1 d . . . . .
H12A H 0.606828 0.691560 0.557375 0.226 Uiso 1 1 calc GR . . . .
H12B H 0.732920 0.703563 0.616293 0.226 Uiso 1 1 calc GR . . . .
H12C H 0.705706 0.666563 0.513691 0.226 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.3351(7) . ?
Pd1 P1 2.3380(7) . ?
Pd1 N3 2.187(3) . ?
Pd1 B1 1.986(3) . ?
P2 C8 1.873(3) . ?
P2 C17 1.876(3) . ?
P2 C21 1.875(3) . ?
P1 C13 1.876(3) . ?
P1 C7 1.872(3) . ?
P1 C9 1.863(3) . ?
N2 C6 1.398(3) . ?
N2 C8 1.441(3) . ?
N2 B1 1.419(4) . ?
N1 C1 1.397(3) . ?
N1 B1 1.420(4) . ?
N1 C7 1.429(4) . ?
C1 C6 1.399(4) . ?
C1 C2 1.393(4) . ?
C6 C5 1.388(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C3 1.389(5) . ?
N4 N3 1.094(5) . ?
N4 N5 1.188(5) . ?
C13 C14 1.519(5) . ?
C13 C15 1.513(5) . ?
C13 C16 1.545(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C17 C18 1.521(5) . ?
C17 C19 1.543(5) . ?
C17 C20 1.534(5) . ?
C21 C22 1.524(5) . ?
C21 C24 1.531(5) . ?
C21 C23 1.534(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 C11 1.528(6) . ?
C9 C10 1.527(5) . ?
C9 C12 1.518(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 H4 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 155.72(2) . . ?
N3 Pd1 P2 104.09(9) . . ?
N3 Pd1 P1 99.98(9) . . ?
B1 Pd1 P2 78.04(9) . . ?
B1 Pd1 P1 78.29(9) . . ?
B1 Pd1 N3 174.31(15) . . ?
C8 P2 Pd1 107.17(9) . . ?
C8 P2 C17 103.38(14) . . ?
C8 P2 C21 104.57(15) . . ?
C17 P2 Pd1 116.80(11) . . ?
C21 P2 Pd1 110.39(11) . . ?
C21 P2 C17 113.32(14) . . ?
C13 P1 Pd1 115.05(11) . . ?
C7 P1 Pd1 107.52(10) . . ?
C7 P1 C13 103.48(16) . . ?
C9 P1 Pd1 111.19(12) . . ?
C9 P1 C13 113.99(18) . . ?
C9 P1 C7 104.51(17) . . ?
C6 N2 C8 129.3(2) . . ?
C6 N2 B1 108.4(2) . . ?
B1 N2 C8 122.2(2) . . ?
C1 N1 B1 108.5(2) . . ?
C1 N1 C7 128.5(2) . . ?
B1 N1 C7 123.0(2) . . ?
N1 C1 C6 108.3(2) . . ?
C2 C1 N1 130.0(3) . . ?
C2 C1 C6 121.7(3) . . ?
N2 C6 C1 108.3(2) . . ?
C5 C6 N2 131.0(3) . . ?
C5 C6 C1 120.7(3) . . ?
P2 C8 H8A 110.9 . . ?
P2 C8 H8B 110.9 . . ?
N2 C8 P2 104.13(18) . . ?
N2 C8 H8A 110.9 . . ?
N2 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 H2 121.8 . . ?
N3 N4 N5 178.0(5) . . ?
N4 N3 Pd1 136.6(4) . . ?
N2 B1 Pd1 126.8(2) . . ?
N2 B1 N1 106.5(2) . . ?
N1 B1 Pd1 126.6(2) . . ?
C14 C13 P1 115.0(3) . . ?
C14 C13 C16 109.3(3) . . ?
C15 C13 P1 110.1(2) . . ?
C15 C13 C14 109.9(3) . . ?
C15 C13 C16 108.0(4) . . ?
C16 C13 P1 104.2(3) . . ?
P1 C7 H7A 110.9 . . ?
P1 C7 H7B 110.9 . . ?
N1 C7 P1 104.49(19) . . ?
N1 C7 H7A 110.9 . . ?
N1 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
C18 C17 P2 109.5(2) . . ?
C18 C17 C19 110.3(3) . . ?
C18 C17 C20 108.4(3) . . ?
C19 C17 P2 114.2(3) . . ?
C20 C17 P2 104.6(2) . . ?
C20 C17 C19 109.5(3) . . ?
C22 C21 P2 106.1(2) . . ?
C22 C21 C24 108.6(3) . . ?
C22 C21 C23 108.5(3) . . ?
C24 C21 P2 108.8(2) . . ?
C24 C21 C23 109.7(3) . . ?
C23 C21 P2 115.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C6 C5 H5 121.4 . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 H5 121.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C9 P1 109.1(3) . . ?
C10 C9 P1 115.3(3) . . ?
C10 C9 C11 108.2(4) . . ?
C12 C9 P1 105.7(3) . . ?
C12 C9 C11 108.8(5) . . ?
C12 C9 C10 109.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C8 N2 12.4(2) . . . . ?
Pd1 P2 C17 C18 -70.9(3) . . . . ?
Pd1 P2 C17 C19 164.8(2) . . . . ?
Pd1 P2 C17 C20 45.0(3) . . . . ?
Pd1 P2 C21 C22 -64.1(3) . . . . ?
Pd1 P2 C21 C24 52.6(3) . . . . ?
Pd1 P2 C21 C23 176.1(2) . . . . ?
Pd1 P1 C13 C14 -174.0(3) . . . . ?
Pd1 P1 C13 C15 61.1(3) . . . . ?
Pd1 P1 C13 C16 -54.4(3) . . . . ?
Pd1 P1 C7 N1 2.4(3) . . . . ?
Pd1 P1 C9 C11 -66.9(4) . . . . ?
Pd1 P1 C9 C10 171.2(4) . . . . ?
Pd1 P1 C9 C12 49.9(4) . . . . ?
N2 C6 C5 C4 178.7(3) . . . . ?
N1 C1 C6 N2 -0.9(3) . . . . ?
N1 C1 C6 C5 177.7(3) . . . . ?
N1 C1 C2 C3 -177.9(3) . . . . ?
C1 N1 B1 Pd1 -176.4(2) . . . . ?
C1 N1 B1 N2 0.7(3) . . . . ?
C1 N1 C7 P1 175.6(2) . . . . ?
C1 C6 C5 C4 0.5(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C6 N2 C8 P2 174.7(2) . . . . ?
C6 N2 B1 Pd1 175.9(2) . . . . ?
C6 N2 B1 N1 -1.3(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
C6 C5 C4 C3 1.3(6) . . . . ?
C8 P2 C17 C18 171.7(3) . . . . ?
C8 P2 C17 C19 47.4(3) . . . . ?
C8 P2 C17 C20 -72.4(3) . . . . ?
C8 P2 C21 C22 50.9(3) . . . . ?
C8 P2 C21 C24 167.6(2) . . . . ?
C8 P2 C21 C23 -69.0(3) . . . . ?
C8 N2 C6 C1 178.9(3) . . . . ?
C8 N2 C6 C5 0.5(5) . . . . ?
C8 N2 B1 Pd1 -1.9(4) . . . . ?
C8 N2 B1 N1 -179.0(2) . . . . ?
C2 C1 C6 N2 179.5(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
B1 N2 C6 C1 1.3(3) . . . . ?
B1 N2 C6 C5 -177.1(3) . . . . ?
B1 N2 C8 P2 -8.0(3) . . . . ?
B1 N1 C1 C6 0.1(3) . . . . ?
B1 N1 C1 C2 179.7(3) . . . . ?
B1 N1 C7 P1 -3.1(4) . . . . ?
C13 P1 C7 N1 -119.7(2) . . . . ?
C13 P1 C9 C11 65.1(4) . . . . ?
C13 P1 C9 C10 -56.8(4) . . . . ?
C13 P1 C9 C12 -178.0(4) . . . . ?
C7 P1 C13 C14 -57.0(3) . . . . ?
C7 P1 C13 C15 178.1(3) . . . . ?
C7 P1 C13 C16 62.5(3) . . . . ?
C7 P1 C9 C11 177.4(3) . . . . ?
C7 P1 C9 C10 55.5(4) . . . . ?
C7 P1 C9 C12 -65.8(4) . . . . ?
C7 N1 C1 C6 -178.7(3) . . . . ?
C7 N1 C1 C2 0.8(5) . . . . ?
C7 N1 B1 Pd1 2.5(4) . . . . ?
C7 N1 B1 N2 179.6(3) . . . . ?
C17 P2 C8 N2 136.3(2) . . . . ?
C17 P2 C21 C22 162.8(3) . . . . ?
C17 P2 C21 C24 -80.6(3) . . . . ?
C17 P2 C21 C23 42.9(3) . . . . ?
C21 P2 C8 N2 -104.9(2) . . . . ?
C21 P2 C17 C18 59.1(3) . . . . ?
C21 P2 C17 C19 -65.2(3) . . . . ?
C21 P2 C17 C20 175.0(2) . . . . ?
C9 P1 C13 C14 55.8(3) . . . . ?
C9 P1 C13 C15 -69.0(4) . . . . ?
C9 P1 C13 C16 175.4(3) . . . . ?
C9 P1 C7 N1 120.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.857
####################################################################### 
# 
# 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_dyz-20190712-1
_database_code_depnum_ccdc_archive 'CCDC 1957718'
loop_
_audit_author_name
_audit_author_address
'jie zhang'
;Henan Normal University
China
;
_audit_update_record             
;
2019-10-06 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        tBu-PBP-Pd-NCSe
_chemical_formula_moiety         'C25 H44 B N3 P2 Pd Se'
_chemical_formula_sum            'C25 H44 B N3 P2 Pd Se'
_chemical_formula_weight         644.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 N1 P1 B1 Pd1 Se1'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.8528(2)
_cell_length_b                   16.7026(2)
_cell_length_c                   21.5950(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3090(10)
_cell_angle_gamma                90
_cell_volume                     5980.55(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10371
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.3810
_cell_measurement_theta_min      4.0600
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    7.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13545
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.579
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -77.00   1.00    5.71    --  -35.62 -42.00-115.00   25
  2  ω    -53.00  -5.00   1.00    5.71    --  -35.62  42.00  36.00   48
  3  ω    -44.00 -19.00   1.00    5.71    --  -35.62 -42.00-115.00   25
  4  ω     37.00  62.00   1.00    5.71    --   35.62  42.00  36.00   25
  5  ω     96.00 176.00   1.00   22.84    --  107.12  42.00  36.00   80
  6  ω     40.00 125.00   1.00   22.84    --  107.12 -42.00-115.00   85
  7  ω   -104.00 -35.00   1.00    5.71    --  -35.62-178.00  60.00   69
  8  ω    -53.00  31.00   1.00    5.71    --  -35.62  38.00 120.00   84
  9  ω    -76.00 -37.00   1.00    5.71    --  -35.62-178.00 -60.00   39
 10  ω     58.00 107.00   1.00    5.71    --   35.62 178.00  30.00   49
 11  ω     65.00 104.00   1.00    5.71    --   35.62 178.00 -60.00   39
 12  ω    -14.00  11.00   1.00    5.71    --   35.62 -42.00-115.00   25
 13  ω    116.00 174.00   1.00   22.84    --  107.12 111.00   0.00   58
 14  ω     74.00 177.00   1.00   22.84    --  107.12  15.00 -30.00  103
 15  ω     89.00 174.00   1.00   22.84    --  107.12  61.00-180.00   85
 16  ω     48.00 107.00   1.00   22.84    --  107.12 -95.00  60.00   59
 17  ω     97.00 122.00   1.00   22.84    --  107.12 -77.00  30.00   25
 18  ω     44.00 124.00   1.00   22.84    --  107.12 -45.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0263891000
_diffrn_orient_matrix_UB_12      0.0378725000
_diffrn_orient_matrix_UB_13      0.0655122000
_diffrn_orient_matrix_UB_21      -0.0774330000
_diffrn_orient_matrix_UB_22      -0.0314432000
_diffrn_orient_matrix_UB_23      0.0202479000
_diffrn_orient_matrix_UB_31      0.0440055000
_diffrn_orient_matrix_UB_32      -0.0779731000
_diffrn_orient_matrix_UB_33      0.0236673000
_diffrn_oxdiff_digest_frames     
;
017f1b26d059ac722bb8d24f7aa6eeddf50002790a1
;
_diffrn_oxdiff_digest_hkl        
;
0168998e9aa51dd806018d12977896a4630092
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.503
_reflns_Friedel_fraction_full    0.525
_reflns_Friedel_fraction_max     0.490
_reflns_number_gt                8407
_reflns_number_total             8551
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+11.7699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C50(H50A,H50B), C49(H49A,H49B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C29(H29), C3(H3), C4(H4), C6(H6), C5(H5), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C19(H19A,H19B,
 H19C), C42(H42A,H42B,H42C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C43(H43A,
 H43B,H43C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C38(H38A,H38B,H38C),
 C47(H47A,H47B,H47C), C40(H40A,H40B,H40C), C12(H12A,H12B,H12C), C48(H48A,H48B,
 H48C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C35(H35A,
 H35B,H35C), C44(H44A,H44B,H44C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C),
 C24(H24A,H24B,H24C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47097(3) 0.48965(3) 0.48987(2) 0.01831(11) Uani 1 1 d . . . . .
Pd2 Pd 0.49474(2) 0.96570(3) 0.51020(2) 0.01987(12) Uani 1 1 d . . . . .
Se1 Se 0.57374(6) 0.32158(6) 0.32593(4) 0.0420(2) Uani 1 1 d . . . . .
Se2 Se 0.37032(6) 1.10416(7) 0.67755(4) 0.0457(3) Uani 1 1 d . . . . .
P4 P 0.60210(9) 0.91311(10) 0.58261(7) 0.0174(3) Uani 1 1 d . . . . .
P2 P 0.52239(10) 0.43745(10) 0.58909(7) 0.0188(3) Uani 1 1 d . . . . .
P1 P 0.39966(10) 0.58041(9) 0.41865(7) 0.0173(3) Uani 1 1 d . . . . .
P3 P 0.42113(10) 0.99478(10) 0.41034(8) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.3801(3) 0.6351(3) 0.5292(3) 0.0211(11) Uani 1 1 d . . . . .
N4 N 0.5314(3) 0.8927(3) 0.3885(3) 0.0176(11) Uani 1 1 d . . . . .
N5 N 0.6284(3) 0.8622(3) 0.4726(2) 0.0187(11) Uani 1 1 d . . . . .
N2 N 0.4296(4) 0.5557(4) 0.6122(3) 0.0204(11) Uani 1 1 d . . . . .
N3 N 0.5197(4) 0.4110(4) 0.4278(3) 0.0318(15) Uani 1 1 d . . . . .
B2 B 0.5533(4) 0.9031(5) 0.4546(4) 0.0201(15) Uani 1 1 d . . . . .
N6 N 0.4334(4) 1.0335(5) 0.5719(3) 0.0372(17) Uani 1 1 d . . . . .
C18 C 0.3005(5) 0.5386(4) 0.3778(3) 0.0254(15) Uani 1 1 d . . . . .
C37 C 0.3096(5) 0.9743(5) 0.3988(4) 0.0284(16) Uani 1 1 d . . . . .
C7 C 0.3697(4) 0.6656(4) 0.4650(3) 0.0220(13) Uani 1 1 d . . . . .
H7A H 0.403948 0.711740 0.462640 0.026 Uiso 1 1 calc R . . . .
H7B H 0.314008 0.680719 0.449898 0.026 Uiso 1 1 calc R . . . .
C1 C 0.3593(4) 0.6703(4) 0.5820(3) 0.0187(12) Uani 1 1 d . . . . .
C27 C 0.6524(4) 0.8314(4) 0.4190(3) 0.0175(12) Uani 1 1 d . . . . .
C2 C 0.3908(4) 0.6208(4) 0.6347(3) 0.0180(12) Uani 1 1 d . . . . .
C31 C 0.5985(4) 0.8269(4) 0.3060(3) 0.0201(13) Uani 1 1 d . . . . .
H31 H 0.558334 0.838595 0.271724 0.024 Uiso 1 1 calc R . . . .
C33 C 0.4472(5) 1.0962(4) 0.3829(4) 0.0277(15) Uani 1 1 d . . . . .
C50 C 0.6740(4) 0.8672(4) 0.5359(3) 0.0194(12) Uani 1 1 d . . . . .
H50A H 0.721358 0.900638 0.537235 0.023 Uiso 1 1 calc R . . . .
H50B H 0.690914 0.814495 0.551909 0.023 Uiso 1 1 calc R . . . .
C26 C 0.5919(4) 0.8504(4) 0.3666(3) 0.0184(12) Uani 1 1 d . . . . .
C36 C 0.4041(5) 1.1184(5) 0.3166(4) 0.0336(17) Uani 1 1 d . . . . .
H36A H 0.413321 1.077483 0.287490 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.424599 1.168542 0.304385 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.347207 1.123252 0.316204 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.7276(4) 0.7661(4) 0.3501(3) 0.0262(14) Uani 1 1 d . . . . .
H29 H 0.773172 0.737973 0.343850 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3812(4) 0.6412(4) 0.6947(3) 0.0244(14) Uani 1 1 d . . . . .
H3 H 0.402343 0.609418 0.729104 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3387(4) 0.7113(5) 0.7021(3) 0.0267(15) Uani 1 1 d . . . . .
H4 H 0.331506 0.726497 0.742139 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3175(4) 0.7395(4) 0.5899(3) 0.0247(14) Uani 1 1 d . . . . .
H6 H 0.297170 0.772134 0.555831 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5014(5) 0.3284(4) 0.5990(3) 0.0257(14) Uani 1 1 d . . . . .
C5 C 0.3069(4) 0.7589(5) 0.6505(4) 0.0288(15) Uani 1 1 d . . . . .
H5 H 0.277882 0.804671 0.656770 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6669(5) 0.4352(6) 0.6812(4) 0.0348(17) Uani 1 1 d . . . . .
H13A H 0.634202 0.452071 0.710965 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.720467 0.456078 0.693462 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.668892 0.377790 0.680317 0.052 Uiso 1 1 calc GR . . . .
C28 C 0.7201(4) 0.7886(4) 0.4113(3) 0.0210(13) Uani 1 1 d . . . . .
H28 H 0.759499 0.775132 0.445615 0.025 Uiso 1 1 calc R . . . .
C25 C 0.4239(5) 0.7058(5) 0.3335(4) 0.0327(17) Uani 1 1 d . . . . .
H25A H 0.374122 0.693371 0.305926 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.460672 0.729576 0.309666 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.413645 0.742662 0.365257 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.4610(4) 0.6285(4) 0.3650(3) 0.0241(14) Uani 1 1 d . . . . .
C9 C 0.5417(4) 0.3758(4) 0.3897(4) 0.0259(15) Uani 1 1 d . . . . .
C45 C 0.5729(4) 0.8273(4) 0.6297(3) 0.0235(14) Uani 1 1 d . . . . .
C49 C 0.4573(4) 0.9258(4) 0.3527(3) 0.0208(13) Uani 1 1 d . . . . .
H49A H 0.418152 0.883945 0.339005 0.025 Uiso 1 1 calc R . . . .
H49B H 0.467732 0.954917 0.316087 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2513(5) 0.5973(5) 0.3316(3) 0.0313(16) Uani 1 1 d . . . . .
H19A H 0.243905 0.646275 0.353099 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.199660 0.574177 0.315199 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.279518 0.608074 0.297664 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.6687(5) 0.7847(4) 0.2989(3) 0.0245(13) Uani 1 1 d . . . . .
H30 H 0.675608 0.768978 0.258865 0.029 Uiso 1 1 calc R . . . .
C42 C 0.6700(5) 1.0619(5) 0.5871(4) 0.0334(17) Uani 1 1 d . . . . .
H42A H 0.691605 1.044203 0.551195 0.050 Uiso 1 1 calc GR . . . .
H42B H 0.704652 1.102198 0.609209 0.050 Uiso 1 1 calc GR . . . .
H42C H 0.617170 1.083896 0.573373 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.4079(4) 1.0600(5) 0.6121(3) 0.0285(16) Uani 1 1 d . . . . .
C15 C 0.4146(5) 0.3159(5) 0.5639(4) 0.0337(16) Uani 1 1 d . . . . .
H15A H 0.378749 0.350053 0.581614 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.399319 0.261013 0.567821 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.411603 0.328727 0.520160 0.051 Uiso 1 1 calc GR . . . .
B1 B 0.4247(4) 0.5638(4) 0.5458(3) 0.0165(13) Uani 1 1 d . . . . .
C23 C 0.4746(5) 0.5695(5) 0.3132(4) 0.0349(18) Uani 1 1 d . . . . .
H23A H 0.490583 0.518398 0.331722 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.516134 0.589617 0.292270 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.425439 0.563518 0.283250 0.052 Uiso 1 1 calc GR . . . .
C41 C 0.6647(5) 0.9905(5) 0.6311(4) 0.0238(15) Uani 1 1 d . . . . .
C43 C 0.6236(5) 1.0189(5) 0.6854(4) 0.0328(17) Uani 1 1 d . . . . .
H43A H 0.570064 1.037351 0.668705 0.049 Uiso 1 1 calc GR . . . .
H43B H 0.654254 1.061852 0.707524 0.049 Uiso 1 1 calc GR . . . .
H43C H 0.620753 0.975239 0.713828 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.3154(5) 0.4613(5) 0.3437(4) 0.0337(18) Uani 1 1 d . . . . .
H21A H 0.338814 0.473963 0.307470 0.051 Uiso 1 1 calc GR . . . .
H21B H 0.265220 0.433833 0.330563 0.051 Uiso 1 1 calc GR . . . .
H21C H 0.351679 0.427633 0.371623 0.051 Uiso 1 1 calc GR . . . .
C46 C 0.5404(5) 0.7615(5) 0.5811(4) 0.0318(16) Uani 1 1 d . . . . .
H46A H 0.497922 0.783321 0.550074 0.048 Uiso 1 1 calc GR . . . .
H46B H 0.519772 0.717677 0.602225 0.048 Uiso 1 1 calc GR . . . .
H46C H 0.583252 0.742921 0.560960 0.048 Uiso 1 1 calc GR . . . .
C38 C 0.3029(5) 0.8932(5) 0.4310(4) 0.0363(18) Uani 1 1 d . . . . .
H38A H 0.336696 0.854732 0.415249 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.247922 0.875138 0.422215 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.319861 0.898889 0.475639 0.054 Uiso 1 1 calc GR . . . .
C47 C 0.5035(5) 0.8527(6) 0.6627(4) 0.0377(18) Uani 1 1 d . . . . .
H47A H 0.523191 0.890063 0.695667 0.057 Uiso 1 1 calc GR . . . .
H47B H 0.482067 0.806473 0.680280 0.057 Uiso 1 1 calc GR . . . .
H47C H 0.461858 0.877596 0.632702 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.2694(5) 0.9692(7) 0.3298(4) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.276080 1.019119 0.309336 0.067 Uiso 1 1 calc GR . . . .
H40B H 0.212900 0.958320 0.327072 0.067 Uiso 1 1 calc GR . . . .
H40C H 0.293775 0.926962 0.309632 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.6805(5) 0.4382(6) 0.5670(4) 0.0346(17) Uani 1 1 d . . . . .
H12A H 0.682125 0.380740 0.566809 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.734323 0.458838 0.577967 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.656364 0.457186 0.526026 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.6417(5) 0.7918(5) 0.6778(4) 0.0355(17) Uani 1 1 d . . . . .
H48A H 0.685264 0.776826 0.656961 0.053 Uiso 1 1 calc GR . . . .
H48B H 0.622700 0.745390 0.696918 0.053 Uiso 1 1 calc GR . . . .
H48C H 0.660402 0.830918 0.709660 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.4696(5) 0.4888(4) 0.6477(3) 0.0217(13) Uani 1 1 d . . . . .
H8A H 0.430797 0.453378 0.661887 0.026 Uiso 1 1 calc R . . . .
H8B H 0.507799 0.507187 0.683946 0.026 Uiso 1 1 calc R . . . .
C20 C 0.2528(5) 0.5183(5) 0.4302(4) 0.0333(17) Uani 1 1 d . . . . .
H20A H 0.285268 0.485233 0.461241 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.204401 0.490186 0.412530 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.239119 0.566879 0.449638 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.5586(5) 0.2767(5) 0.5688(4) 0.0366(17) Uani 1 1 d . . . . .
H16A H 0.559673 0.295679 0.527048 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.540344 0.222142 0.566948 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.611867 0.279632 0.593582 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.6302(5) 0.4667(5) 0.6156(4) 0.0277(16) Uani 1 1 d . . . . .
C17 C 0.5051(6) 0.3025(5) 0.6679(4) 0.0344(17) Uani 1 1 d . . . . .
H17A H 0.556089 0.318046 0.692388 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.499303 0.245420 0.669842 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.462313 0.327882 0.684560 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.4316(5) 1.1600(5) 0.4306(4) 0.0383(18) Uani 1 1 d . . . . .
H35A H 0.374584 1.166837 0.428021 0.057 Uiso 1 1 calc GR . . . .
H35B H 0.455298 1.209804 0.421268 0.057 Uiso 1 1 calc GR . . . .
H35C H 0.455305 1.143084 0.472327 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.7505(4) 0.9620(5) 0.6581(4) 0.0286(15) Uani 1 1 d . . . . .
H44A H 0.747930 0.913700 0.681759 0.043 Uiso 1 1 calc GR . . . .
H44B H 0.778192 1.002614 0.685121 0.043 Uiso 1 1 calc GR . . . .
H44C H 0.779063 0.951790 0.624216 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.6323(5) 0.5587(5) 0.6167(5) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.613940 0.578845 0.574976 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.686532 0.576519 0.631591 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.597806 0.578135 0.644250 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.2685(5) 1.0378(6) 0.4328(5) 0.041(2) Uani 1 1 d . . . . .
H39A H 0.300046 1.047242 0.473745 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.215741 1.019431 0.437126 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.263722 1.086565 0.408947 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.5417(5) 0.6479(6) 0.4058(4) 0.0378(18) Uani 1 1 d . . . . .
H24A H 0.533841 0.685259 0.437953 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.576875 0.671044 0.380266 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.565513 0.599709 0.425044 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.5382(5) 1.0942(5) 0.3839(5) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.565836 1.083406 0.425938 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.555379 1.144997 0.370291 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.550369 1.052893 0.356162 0.061 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.3319(16) . ?
Pd1 P1 2.3338(16) . ?
Pd1 N3 2.143(6) . ?
Pd1 B1 1.985(7) . ?
Pd2 P4 2.3404(16) . ?
Pd2 P3 2.3384(17) . ?
Pd2 B2 1.982(8) . ?
Pd2 N6 2.150(6) . ?
Se1 C9 1.809(7) . ?
Se2 C32 1.806(7) . ?
P4 C50 1.874(6) . ?
P4 C45 1.874(7) . ?
P4 C41 1.867(8) . ?
P2 C14 1.875(7) . ?
P2 C8 1.880(7) . ?
P2 C10 1.870(8) . ?
P1 C18 1.879(8) . ?
P1 C7 1.861(7) . ?
P1 C22 1.867(7) . ?
P3 C37 1.883(8) . ?
P3 C33 1.872(8) . ?
P3 C49 1.877(7) . ?
N1 C7 1.456(8) . ?
N1 C1 1.383(9) . ?
N1 B1 1.420(9) . ?
N4 B2 1.420(10) . ?
N4 C26 1.390(9) . ?
N4 C49 1.455(8) . ?
N5 B2 1.430(9) . ?
N5 C27 1.391(8) . ?
N5 C50 1.447(8) . ?
N2 C2 1.400(9) . ?
N2 B1 1.427(9) . ?
N2 C8 1.452(9) . ?
N3 C9 1.126(10) . ?
N6 C32 1.126(10) . ?
C18 C19 1.531(10) . ?
C18 C21 1.529(11) . ?
C18 C20 1.539(10) . ?
C37 C38 1.537(11) . ?
C37 C40 1.525(11) . ?
C37 C39 1.524(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 C2 1.430(9) . ?
C1 C6 1.381(10) . ?
C27 C26 1.417(9) . ?
C27 C28 1.382(9) . ?
C2 C3 1.377(9) . ?
C31 H31 0.9300 . ?
C31 C26 1.388(9) . ?
C31 C30 1.411(10) . ?
C33 C36 1.533(11) . ?
C33 C35 1.536(11) . ?
C33 C34 1.530(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.400(10) . ?
C29 C30 1.383(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.390(11) . ?
C14 C15 1.536(10) . ?
C14 C16 1.525(11) . ?
C14 C17 1.541(9) . ?
C5 H5 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C10 1.534(11) . ?
C28 H28 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C22 1.539(10) . ?
C22 C23 1.538(10) . ?
C22 C24 1.518(11) . ?
C45 C46 1.551(10) . ?
C45 C47 1.533(10) . ?
C45 C48 1.531(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.538(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C41 C43 1.539(10) . ?
C41 C44 1.535(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.536(10) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 C11 1.537(11) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 155.68(6) . . ?
N3 Pd1 P2 103.00(17) . . ?
N3 Pd1 P1 101.27(17) . . ?
B1 Pd1 P2 78.2(2) . . ?
B1 Pd1 P1 77.5(2) . . ?
B1 Pd1 N3 178.8(3) . . ?
P3 Pd2 P4 155.96(6) . . ?
B2 Pd2 P4 78.3(2) . . ?
B2 Pd2 P3 77.9(2) . . ?
B2 Pd2 N6 178.8(3) . . ?
N6 Pd2 P4 100.57(19) . . ?
N6 Pd2 P3 103.17(19) . . ?
C50 P4 Pd2 106.9(2) . . ?
C45 P4 Pd2 113.8(2) . . ?
C45 P4 C50 103.8(3) . . ?
C41 P4 Pd2 114.0(3) . . ?
C41 P4 C50 103.3(3) . . ?
C41 P4 C45 113.7(3) . . ?
C14 P2 Pd1 114.9(2) . . ?
C14 P2 C8 104.1(3) . . ?
C8 P2 Pd1 107.8(2) . . ?
C10 P2 Pd1 111.4(2) . . ?
C10 P2 C14 114.3(3) . . ?
C10 P2 C8 103.1(3) . . ?
C18 P1 Pd1 112.2(2) . . ?
C7 P1 Pd1 107.4(2) . . ?
C7 P1 C18 103.4(3) . . ?
C7 P1 C22 103.8(3) . . ?
C22 P1 Pd1 114.3(2) . . ?
C22 P1 C18 114.4(3) . . ?
C37 P3 Pd2 115.9(2) . . ?
C33 P3 Pd2 111.3(3) . . ?
C33 P3 C37 114.1(3) . . ?
C33 P3 C49 102.9(3) . . ?
C49 P3 Pd2 107.6(2) . . ?
C49 P3 C37 103.7(3) . . ?
C1 N1 C7 129.1(6) . . ?
C1 N1 B1 110.3(5) . . ?
B1 N1 C7 120.2(6) . . ?
B2 N4 C49 122.1(5) . . ?
C26 N4 B2 109.3(5) . . ?
C26 N4 C49 128.6(5) . . ?
B2 N5 C50 121.5(6) . . ?
C27 N5 B2 109.1(5) . . ?
C27 N5 C50 128.6(5) . . ?
C2 N2 B1 109.2(5) . . ?
C2 N2 C8 128.0(5) . . ?
B1 N2 C8 122.8(6) . . ?
C9 N3 Pd1 171.9(6) . . ?
N4 B2 Pd2 127.3(5) . . ?
N4 B2 N5 105.8(6) . . ?
N5 B2 Pd2 126.9(5) . . ?
C32 N6 Pd2 167.8(7) . . ?
C19 C18 P1 113.6(5) . . ?
C19 C18 C20 109.1(7) . . ?
C21 C18 P1 109.3(5) . . ?
C21 C18 C19 110.1(6) . . ?
C21 C18 C20 108.7(6) . . ?
C20 C18 P1 105.9(5) . . ?
C38 C37 P3 104.6(5) . . ?
C40 C37 P3 113.4(6) . . ?
C40 C37 C38 109.7(8) . . ?
C39 C37 P3 109.8(6) . . ?
C39 C37 C38 108.6(7) . . ?
C39 C37 C40 110.4(7) . . ?
P1 C7 H7A 110.9 . . ?
P1 C7 H7B 110.9 . . ?
N1 C7 P1 104.2(4) . . ?
N1 C7 H7A 110.9 . . ?
N1 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
N1 C1 C2 107.4(6) . . ?
C6 C1 N1 131.9(6) . . ?
C6 C1 C2 120.7(6) . . ?
N5 C27 C26 107.8(5) . . ?
C28 C27 N5 131.4(6) . . ?
C28 C27 C26 120.8(6) . . ?
N2 C2 C1 107.6(6) . . ?
C3 C2 N2 131.3(6) . . ?
C3 C2 C1 121.1(6) . . ?
C26 C31 H31 121.5 . . ?
C26 C31 C30 117.0(6) . . ?
C30 C31 H31 121.5 . . ?
C36 C33 P3 114.6(6) . . ?
C36 C33 C35 110.5(6) . . ?
C35 C33 P3 109.7(5) . . ?
C34 C33 P3 105.5(5) . . ?
C34 C33 C36 109.0(7) . . ?
C34 C33 C35 107.3(7) . . ?
P4 C50 H50A 110.9 . . ?
P4 C50 H50B 110.9 . . ?
N5 C50 P4 104.3(4) . . ?
N5 C50 H50A 110.9 . . ?
N5 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
N4 C26 C27 108.0(6) . . ?
C31 C26 N4 130.6(6) . . ?
C31 C26 C27 121.4(6) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.4(6) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(6) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C1 C6 H6 121.1 . . ?
C1 C6 C5 117.8(7) . . ?
C5 C6 H6 121.1 . . ?
C15 C14 P2 105.0(5) . . ?
C15 C14 C17 108.0(7) . . ?
C16 C14 P2 110.8(6) . . ?
C16 C14 C15 109.3(6) . . ?
C16 C14 C17 109.5(6) . . ?
C17 C14 P2 114.0(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.2 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
C27 C28 C29 117.9(6) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
C25 C22 P1 114.1(5) . . ?
C23 C22 P1 110.3(5) . . ?
C23 C22 C25 108.5(6) . . ?
C24 C22 P1 105.6(5) . . ?
C24 C22 C25 109.2(6) . . ?
C24 C22 C23 109.0(7) . . ?
N3 C9 Se1 177.4(7) . . ?
C46 C45 P4 105.6(5) . . ?
C47 C45 P4 109.7(5) . . ?
C47 C45 C46 107.7(6) . . ?
C48 C45 P4 115.1(5) . . ?
C48 C45 C46 108.5(6) . . ?
C48 C45 C47 110.0(6) . . ?
P3 C49 H49A 111.1 . . ?
P3 C49 H49B 111.1 . . ?
N4 C49 P3 103.3(4) . . ?
N4 C49 H49A 111.1 . . ?
N4 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.4(6) . . ?
C29 C30 H30 119.3 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
N6 C32 Se2 178.0(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 B1 Pd1 128.1(5) . . ?
N1 B1 N2 105.5(5) . . ?
N2 B1 Pd1 126.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C42 C41 P4 106.2(5) . . ?
C42 C41 C43 108.5(7) . . ?
C43 C41 P4 110.8(5) . . ?
C44 C41 P4 113.4(5) . . ?
C44 C41 C42 108.6(6) . . ?
C44 C41 C43 109.2(6) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
P2 C8 H8A 111.2 . . ?
P2 C8 H8B 111.2 . . ?
N2 C8 P2 103.0(4) . . ?
N2 C8 H8A 111.2 . . ?
N2 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C10 P2 113.7(6) . . ?
C13 C10 C12 110.1(6) . . ?
C13 C10 C11 108.9(7) . . ?
C12 C10 P2 109.5(5) . . ?
C12 C10 C11 107.8(7) . . ?
C11 C10 P2 106.5(5) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Pd1 P2 C14 C15 -39.5(6) . . . . ?
Pd1 P2 C14 C16 78.4(5) . . . . ?
Pd1 P2 C14 C17 -157.6(5) . . . . ?
Pd1 P2 C8 N2 -13.0(5) . . . . ?
Pd1 P2 C10 C13 179.0(5) . . . . ?
Pd1 P2 C10 C12 -57.3(6) . . . . ?
Pd1 P2 C10 C11 59.0(6) . . . . ?
Pd1 P1 C18 C19 178.8(5) . . . . ?
Pd1 P1 C18 C21 -57.8(6) . . . . ?
Pd1 P1 C18 C20 59.2(6) . . . . ?
Pd1 P1 C7 N1 -16.2(5) . . . . ?
Pd1 P1 C22 C25 -161.4(5) . . . . ?
Pd1 P1 C22 C23 76.1(6) . . . . ?
Pd1 P1 C22 C24 -41.5(6) . . . . ?
Pd2 P4 C50 N5 -14.3(5) . . . . ?
Pd2 P4 C45 C46 60.6(5) . . . . ?
Pd2 P4 C45 C47 -55.2(5) . . . . ?
Pd2 P4 C45 C48 -179.7(5) . . . . ?
Pd2 P4 C41 C42 -37.7(6) . . . . ?
Pd2 P4 C41 C43 79.9(6) . . . . ?
Pd2 P4 C41 C44 -156.9(4) . . . . ?
Pd2 P3 C37 C38 -42.6(6) . . . . ?
Pd2 P3 C37 C40 -162.1(6) . . . . ?
Pd2 P3 C37 C39 73.8(6) . . . . ?
Pd2 P3 C33 C36 177.6(5) . . . . ?
Pd2 P3 C33 C35 -57.5(6) . . . . ?
Pd2 P3 C33 C34 57.7(6) . . . . ?
Pd2 P3 C49 N4 -13.5(5) . . . . ?
N1 C1 C2 N2 -0.6(7) . . . . ?
N1 C1 C2 C3 178.6(6) . . . . ?
N1 C1 C6 C5 -179.7(7) . . . . ?
N5 C27 C26 N4 0.1(7) . . . . ?
N5 C27 C26 C31 -179.6(6) . . . . ?
N5 C27 C28 C29 -179.5(7) . . . . ?
N2 C2 C3 C4 180.0(7) . . . . ?
B2 N4 C26 C27 1.5(7) . . . . ?
B2 N4 C26 C31 -178.9(7) . . . . ?
B2 N4 C49 P3 11.3(8) . . . . ?
B2 N5 C27 C26 -1.6(7) . . . . ?
B2 N5 C27 C28 179.1(7) . . . . ?
B2 N5 C50 P4 12.6(8) . . . . ?
C18 P1 C7 N1 102.6(5) . . . . ?
C18 P1 C22 C25 67.3(6) . . . . ?
C18 P1 C22 C23 -55.2(7) . . . . ?
C18 P1 C22 C24 -172.8(5) . . . . ?
C37 P3 C33 C36 -49.0(7) . . . . ?
C37 P3 C33 C35 75.9(6) . . . . ?
C37 P3 C33 C34 -168.9(6) . . . . ?
C37 P3 C49 N4 -136.7(5) . . . . ?
C7 P1 C18 C19 63.4(6) . . . . ?
C7 P1 C18 C21 -173.2(5) . . . . ?
C7 P1 C18 C20 -56.3(6) . . . . ?
C7 P1 C22 C25 -44.7(6) . . . . ?
C7 P1 C22 C23 -167.2(5) . . . . ?
C7 P1 C22 C24 75.2(6) . . . . ?
C7 N1 C1 C2 -173.2(6) . . . . ?
C7 N1 C1 C6 6.2(12) . . . . ?
C7 N1 B1 Pd1 -5.5(10) . . . . ?
C7 N1 B1 N2 174.6(6) . . . . ?
C1 N1 C7 P1 -173.1(6) . . . . ?
C1 N1 B1 Pd1 -179.2(5) . . . . ?
C1 N1 B1 N2 0.8(7) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C1 C6 C5 C4 1.4(11) . . . . ?
C27 N5 B2 Pd2 -174.9(5) . . . . ?
C27 N5 B2 N4 2.5(7) . . . . ?
C27 N5 C50 P4 -178.8(5) . . . . ?
C2 N2 B1 Pd1 178.9(5) . . . . ?
C2 N2 B1 N1 -1.2(7) . . . . ?
C2 N2 C8 P2 -170.0(6) . . . . ?
C2 C1 C6 C5 -0.3(10) . . . . ?
C2 C3 C4 C5 0.1(11) . . . . ?
C33 P3 C37 C38 -173.8(5) . . . . ?
C33 P3 C37 C40 66.7(8) . . . . ?
C33 P3 C37 C39 -57.4(6) . . . . ?
C33 P3 C49 N4 104.2(5) . . . . ?
C50 P4 C45 C46 -55.2(5) . . . . ?
C50 P4 C45 C47 -171.0(5) . . . . ?
C50 P4 C45 C48 64.5(6) . . . . ?
C50 P4 C41 C42 77.9(6) . . . . ?
C50 P4 C41 C43 -164.5(5) . . . . ?
C50 P4 C41 C44 -41.3(6) . . . . ?
C50 N5 B2 Pd2 -4.3(10) . . . . ?
C50 N5 B2 N4 173.1(6) . . . . ?
C50 N5 C27 C26 -171.3(6) . . . . ?
C50 N5 C27 C28 9.3(11) . . . . ?
C26 N4 B2 Pd2 175.0(5) . . . . ?
C26 N4 B2 N5 -2.4(7) . . . . ?
C26 N4 C49 P3 -166.2(5) . . . . ?
C26 C27 C28 C29 1.2(10) . . . . ?
C26 C31 C30 C29 1.3(10) . . . . ?
C3 C4 C5 C6 -1.3(11) . . . . ?
C6 C1 C2 N2 179.9(6) . . . . ?
C6 C1 C2 C3 -0.8(10) . . . . ?
C14 P2 C8 N2 -135.5(5) . . . . ?
C14 P2 C10 C13 -48.7(6) . . . . ?
C14 P2 C10 C12 75.0(6) . . . . ?
C14 P2 C10 C11 -168.6(5) . . . . ?
C28 C27 C26 N4 179.5(6) . . . . ?
C28 C27 C26 C31 -0.1(10) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?
C22 P1 C18 C19 -48.9(7) . . . . ?
C22 P1 C18 C21 74.5(6) . . . . ?
C22 P1 C18 C20 -168.5(5) . . . . ?
C22 P1 C7 N1 -137.7(5) . . . . ?
C45 P4 C50 N5 106.3(5) . . . . ?
C45 P4 C41 C42 -170.3(5) . . . . ?
C45 P4 C41 C43 -52.7(6) . . . . ?
C45 P4 C41 C44 70.5(6) . . . . ?
C49 P3 C37 C38 75.1(6) . . . . ?
C49 P3 C37 C40 -44.5(7) . . . . ?
C49 P3 C37 C39 -168.5(5) . . . . ?
C49 P3 C33 C36 62.5(6) . . . . ?
C49 P3 C33 C35 -172.5(5) . . . . ?
C49 P3 C33 C34 -57.3(6) . . . . ?
C49 N4 B2 Pd2 -3.0(10) . . . . ?
C49 N4 B2 N5 179.6(6) . . . . ?
C49 N4 C26 C27 179.3(6) . . . . ?
C49 N4 C26 C31 -1.1(11) . . . . ?
C30 C31 C26 N4 179.4(6) . . . . ?
C30 C31 C26 C27 -1.1(10) . . . . ?
C30 C29 C28 C27 -1.1(10) . . . . ?
B1 N1 C7 P1 14.5(8) . . . . ?
B1 N1 C1 C2 -0.1(7) . . . . ?
B1 N1 C1 C6 179.3(7) . . . . ?
B1 N2 C2 C1 1.1(7) . . . . ?
B1 N2 C2 C3 -178.0(7) . . . . ?
B1 N2 C8 P2 10.0(8) . . . . ?
C41 P4 C50 N5 -134.9(5) . . . . ?
C41 P4 C45 C46 -166.7(5) . . . . ?
C41 P4 C45 C47 77.5(6) . . . . ?
C41 P4 C45 C48 -47.1(7) . . . . ?
C8 P2 C14 C15 78.2(5) . . . . ?
C8 P2 C14 C16 -163.9(5) . . . . ?
C8 P2 C14 C17 -39.9(7) . . . . ?
C8 P2 C10 C13 63.6(6) . . . . ?
C8 P2 C10 C12 -172.7(5) . . . . ?
C8 P2 C10 C11 -56.3(6) . . . . ?
C8 N2 C2 C1 -178.9(6) . . . . ?
C8 N2 C2 C3 2.0(12) . . . . ?
C8 N2 B1 Pd1 -1.1(10) . . . . ?
C8 N2 B1 N1 178.8(6) . . . . ?
C10 P2 C14 C15 -170.1(5) . . . . ?
C10 P2 C14 C16 -52.2(6) . . . . ?
C10 P2 C14 C17 71.8(7) . . . . ?
C10 P2 C8 N2 104.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.668
