#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:19:06 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569515
loop_
_publ_author_name
'Deziel, Anthony P.'
'Gahlawat, Sahil'
'Hazari, Nilay'
'Hopmann, Kathrin H.'
'Mercado, Brandon Q.'
_publ_section_title
;
 Comparative study of CO₂ insertion into pincer supported
 palladium alkyl and aryl complexes.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              8164
_journal_page_last               8179
_journal_paper_doi               10.1039/d3sc01459b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C27 H51 B N2 P2 Pd'
_chemical_formula_sum            'C27 H51 B N2 P2 Pd'
_chemical_formula_weight         582.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.2180(10)
_cell_angle_beta                 94.7470(10)
_cell_angle_gamma                100.4430(10)
_cell_formula_units_Z            2
_cell_length_a                   7.85480(10)
_cell_length_b                   11.08790(10)
_cell_length_c                   17.8239(2)
_cell_measurement_reflns_used    10726
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      77.7390
_cell_measurement_theta_min      2.5770
_cell_volume                     1466.62(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 109.00   0.50    0.21    --   99.22-125.00  30.00  142
  2  ω     49.00 105.00   0.50    0.21    --   99.22-125.00-150.00  112
  3  ω    -26.00  35.00   0.50    0.21    --  -47.25  19.00 -60.00  122
  4  ω    -26.00  33.00   0.50    0.21    --  -47.25  19.00   0.00  118
  5  ω    -26.00  36.00   0.50    0.21    --  -47.25  19.00  60.00  124
  6  ω     32.00  57.00   0.50    0.21    --   46.75-106.00  58.00   50
  7  ω     85.00 111.00   0.50    0.21    --  109.90-125.00 -30.00   52
  8  ω     47.00  97.00   0.50    0.21    --  109.90 -95.00-150.00  100
  9  ω     45.00 104.00   0.50    0.21    --   99.22-106.00  58.00  118
 10  ω     46.00  72.00   0.50    0.21    --  109.90-106.00  58.00   52
 11  ω     81.00 107.00   0.50    0.21    --   88.00-104.00 176.22   52
 12  ω     23.00  48.00   0.50    0.21    --   88.00-104.00 176.22   50
 13  ω     43.00  98.00   0.50    0.21    --  109.90 -77.00  90.00  110
 14  ω     36.00  67.00   0.50    0.21    --  109.90 -61.00  30.00   62
 15  ω     45.00  70.00   0.50    0.21    --  109.90 -61.00 -30.00   50
 16  ω     28.00  64.00   0.50    0.21    --   99.22 -61.00 -90.00   72
 17  ω     18.00  43.00   0.50    0.21    --   99.22 -45.00-150.00   50
 18  ω     19.00  51.00   0.50    0.21    --   99.22 -45.00-180.00   64
 19  ω     42.00  85.00   0.50    0.21    --  109.90 -77.00-120.00   86
 20  ω     33.00  58.00   0.50    0.21    --  109.90 -61.00 -60.00   50
 21  ω     24.00  50.00   0.50    0.21    --   99.22 -45.00  60.00   52
 22  ω     18.00  46.00   0.50    0.21    --   99.22 -45.00  90.00   56
 23  ω    125.00 174.00   0.50    0.21    --  109.90  45.00 -60.00   98
 24  ω    123.00 177.00   0.50    0.21    --  109.90  30.00-180.00  108
 25  ω     85.00 111.00   0.50    0.21    --  109.90  30.00-180.00   52
 26  ω    128.00 178.00   0.50    0.21    --  109.90  30.00  60.00  100
 27  ω     80.00 106.00   0.50    0.21    --  109.90  30.00  60.00   52
 28  ω    122.00 147.00   0.50    0.21    --  109.90 106.00 156.00   50
 29  ω    115.00 140.00   0.50    0.21    --   99.22 106.00 156.00   50
 30  ω     95.00 120.00   0.50    0.21    --   99.22 125.00  60.00   50
 31  ω    141.00 167.00   0.50    0.21    --   99.22 125.00  60.00   52
 32  ω    -69.00  -7.00   0.50    0.21    --  -84.11  61.00 150.00  124
 33  ω    -33.00  -2.00   0.50    0.21    --  -84.11  30.00  90.00   62
 34  ω    -34.00  -3.00   0.50    0.21    --  -84.11  30.00  60.00   62
 35  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00 120.00   50
 36  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00  30.00   50
 37  ω    -35.00  -1.00   0.50    0.21    --  -84.11  30.00   0.00   68
 38  ω    -32.00  -1.00   0.50    0.21    --  -84.11  30.00 -30.00   62
 39  ω    -35.00 -10.00   0.50    0.21    --  -84.11  30.00 -90.00   50
 40  ω    -33.00  -1.00   0.50    0.21    --  -84.11  30.00-150.00   64
 41  ω    -82.00 -20.00   0.50    0.21    --  -84.11 125.00-150.00  124
 42  ω    -57.00   0.00   0.50    0.21    --  -47.25 106.00 156.00  114
 43  ω    -69.00 -44.00   0.50    0.21    --  -84.11 106.00 156.00   50
 44  ω   -145.00-120.00   0.50    0.21    --  -84.11-106.00  58.00   50
 45  ω   -111.00 -85.00   0.50    0.21    --  -47.25-125.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0260947000
_diffrn_orient_matrix_UB_12      -0.1185684000
_diffrn_orient_matrix_UB_13      0.0262532000
_diffrn_orient_matrix_UB_21      0.0324578000
_diffrn_orient_matrix_UB_22      -0.0641058000
_diffrn_orient_matrix_UB_23      -0.0830621000
_diffrn_orient_matrix_UB_31      0.1968786000
_diffrn_orient_matrix_UB_32      0.0575423000
_diffrn_orient_matrix_UB_33      0.0224912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0249
_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)+(0.0229P)²+0.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4831
_reflns_number_total             5183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01459b3.cif
_cod_data_source_block           syn-23013_auto
_cod_depositor_comments
'Adding full bibliography for 1569513--1569521.cif.'
_cod_database_code               1569515
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N B P Pd'
_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.
;
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.574
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B), C19(H19A,H19B)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
1.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.710
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.39254(2) 0.21852(2) 0.73387(2) 0.01049(6) Uani 1 1 d . . . . .
P1 P 0.52764(7) 0.20603(5) 0.85132(3) 0.01188(12) Uani 1 1 d . . . . .
P2 P 0.32804(7) 0.32252(5) 0.64077(3) 0.01161(12) Uani 1 1 d . . . . .
N1 N 0.6963(2) 0.42775(17) 0.83818(11) 0.0143(4) Uani 1 1 d . . . . .
N2 N 0.5978(2) 0.48442(17) 0.73087(10) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.2120(3) 0.0311(2) 0.69306(13) 0.0158(5) Uani 1 1 d . . . . .
H1A H 0.1834 0.0003 0.7391 0.019 Uiso 1 1 calc R U . . .
H1B H 0.1020 0.0418 0.6666 0.019 Uiso 1 1 calc R U . . .
C2 C 0.2830(3) -0.0705(2) 0.63708(13) 0.0181(5) Uani 1 1 d . . . . .
H2A H 0.2739 -0.0544 0.5848 0.022 Uiso 1 1 calc R U . . .
H2B H 0.4086 -0.0608 0.6552 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1914(4) -0.2078(2) 0.62889(15) 0.0258(6) Uani 1 1 d . . . . .
H3A H 0.2096 -0.2280 0.6791 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2399 -0.2654 0.5893 0.039 Uiso 1 1 calc R U . . .
H3C H 0.0660 -0.2182 0.6130 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6359(3) 0.0673(2) 0.84837(13) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.7542(3) 0.0774(2) 0.92363(14) 0.0209(5) Uani 1 1 d . . . . .
H5A H 0.8362 0.1598 0.9391 0.031 Uiso 1 1 calc R U . . .
H5B H 0.8195 0.0089 0.9145 0.031 Uiso 1 1 calc R U . . .
H5C H 0.6824 0.0698 0.9653 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7483(3) 0.0658(2) 0.78122(15) 0.0231(5) Uani 1 1 d . . . . .
H6A H 0.6741 0.0613 0.7332 0.035 Uiso 1 1 calc R U . . .
H6B H 0.8026 -0.0085 0.7732 0.035 Uiso 1 1 calc R U . . .
H6C H 0.8394 0.1436 0.7946 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5007(3) -0.0579(2) 0.82796(15) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.4372 -0.0627 0.8726 0.034 Uiso 1 1 calc R U . . .
H7B H 0.5600 -0.1295 0.8156 0.034 Uiso 1 1 calc R U . . .
H7C H 0.4182 -0.0617 0.7827 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3857(3) 0.2328(2) 0.93138(13) 0.0158(5) Uani 1 1 d . . . . .
C9 C 0.2219(3) 0.1266(2) 0.91376(15) 0.0239(5) Uani 1 1 d . . . . .
H9A H 0.1637 0.1164 0.8611 0.036 Uiso 1 1 calc R U . . .
H9B H 0.1421 0.1487 0.9519 0.036 Uiso 1 1 calc R U . . .
H9C H 0.2550 0.0468 0.9169 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3248(3) 0.3563(2) 0.92864(14) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.2519 0.3774 0.9700 0.036 Uiso 1 1 calc R U . . .
H10B H 0.2568 0.3442 0.8777 0.036 Uiso 1 1 calc R U . . .
H10C H 0.4268 0.4257 0.9364 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4746(3) 0.2476(3) 1.01403(14) 0.0234(5) Uani 1 1 d . . . . .
H11A H 0.4977 0.1655 1.0184 0.035 Uiso 1 1 calc R U . . .
H11B H 0.3978 0.2766 1.0522 0.035 Uiso 1 1 calc R U . . .
H11C H 0.5850 0.3102 1.0243 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7172(3) 0.3464(2) 0.88896(13) 0.0156(5) Uani 1 1 d . . . . .
H12A H 0.7120 0.3909 0.9439 0.019 Uiso 1 1 calc R U . . .
H12B H 0.8300 0.3189 0.8856 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7984(3) 0.5452(2) 0.83967(13) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.9404(3) 0.6224(2) 0.89176(13) 0.0159(5) Uani 1 1 d . . . . .
H14 H 0.9828 0.5989 0.9364 0.019 Uiso 1 1 calc R U . . .
C15 C 1.0188(3) 0.7355(2) 0.87648(13) 0.0187(5) Uani 1 1 d . . . . .
H15 H 1.1157 0.7899 0.9115 0.022 Uiso 1 1 calc R U . . .
C16 C 0.9584(3) 0.7708(2) 0.81095(14) 0.0187(5) Uani 1 1 d . . . . .
H16 H 1.0144 0.8487 0.8022 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8170(3) 0.6934(2) 0.75795(13) 0.0165(5) Uani 1 1 d . . . . .
H17 H 0.7765 0.7172 0.7131 0.020 Uiso 1 1 calc R U . . .
C18 C 0.7369(3) 0.5806(2) 0.77253(13) 0.0135(4) Uani 1 1 d . . . . .
C19 C 0.5049(3) 0.4687(2) 0.65421(13) 0.0147(4) Uani 1 1 d . . . . .
H19A H 0.5832 0.4556 0.6135 0.018 Uiso 1 1 calc R U . . .
H19B H 0.4544 0.5437 0.6524 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1272(3) 0.3900(2) 0.65739(14) 0.0190(5) Uani 1 1 d . . . . .
C21 C 0.1744(3) 0.4952(3) 0.73482(15) 0.0263(6) Uani 1 1 d . . . . .
H21A H 0.0715 0.5305 0.7476 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2683 0.5628 0.7295 0.039 Uiso 1 1 calc R U . . .
H21C H 0.2136 0.4593 0.7766 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0636(3) 0.4473(2) 0.59288(15) 0.0254(6) Uani 1 1 d . . . . .
H22A H 0.0163 0.3790 0.5453 0.038 Uiso 1 1 calc R U . . .
H22B H 0.1616 0.5062 0.5821 0.038 Uiso 1 1 calc R U . . .
H22C H -0.0278 0.4932 0.6100 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0198(3) 0.2864(3) 0.66803(18) 0.0310(6) Uani 1 1 d . . . . .
H23A H -0.1205 0.3235 0.6824 0.047 Uiso 1 1 calc R U . . .
H23B H 0.0215 0.2504 0.7094 0.047 Uiso 1 1 calc R U . . .
H23C H -0.0542 0.2191 0.6190 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3284(3) 0.2367(2) 0.53613(13) 0.0181(5) Uani 1 1 d . . . . .
C25 C 0.3448(4) 0.3207(2) 0.47867(14) 0.0255(6) Uani 1 1 d . . . . .
H25A H 0.2447 0.3621 0.4784 0.038 Uiso 1 1 calc R U . . .
H25B H 0.3471 0.2677 0.4261 0.038 Uiso 1 1 calc R U . . .
H25C H 0.4530 0.3857 0.4951 0.038 Uiso 1 1 calc R U . . .
C26 C 0.1636(3) 0.1319(2) 0.50871(14) 0.0253(6) Uani 1 1 d . . . . .
H26A H 0.1761 0.0742 0.4591 0.038 Uiso 1 1 calc R U . . .
H26B H 0.0624 0.1701 0.5014 0.038 Uiso 1 1 calc R U . . .
H26C H 0.1466 0.0842 0.5480 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4904(3) 0.1768(2) 0.53722(15) 0.0246(5) Uani 1 1 d . . . . .
H27A H 0.5958 0.2442 0.5548 0.037 Uiso 1 1 calc R U . . .
H27B H 0.4965 0.1258 0.4845 0.037 Uiso 1 1 calc R U . . .
H27C H 0.4820 0.1222 0.5730 0.037 Uiso 1 1 calc R U . . .
B1 B 0.5680(3) 0.3854(2) 0.76972(15) 0.0138(5) Uani 1 1 d . . . . .
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'
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 154.23(2) . . ?
C1 Pd1 P1 101.54(6) . . ?
C1 Pd1 P2 103.95(6) . . ?
B1 Pd1 P1 77.67(7) . . ?
B1 Pd1 P2 77.07(7) . . ?
B1 Pd1 C1 177.01(9) . . ?
C4 P1 Pd1 116.91(7) . . ?
C4 P1 C8 113.29(10) . . ?
C4 P1 C12 102.28(10) . . ?
C8 P1 Pd1 112.14(7) . . ?
C8 P1 C12 101.57(10) . . ?
C12 P1 Pd1 108.84(7) . . ?
C19 P2 Pd1 108.99(7) . . ?
C20 P2 Pd1 111.39(8) . . ?
C20 P2 C19 103.02(11) . . ?
C24 P2 Pd1 117.05(7) . . ?
C24 P2 C19 101.97(10) . . ?
C24 P2 C20 112.92(11) . . ?
C13 N1 C12 129.08(18) . . ?
C13 N1 B1 109.55(18) . . ?
B1 N1 C12 121.01(18) . . ?
C18 N2 C19 128.78(18) . . ?
C18 N2 B1 109.95(18) . . ?
B1 N2 C19 120.74(18) . . ?
Pd1 C1 H1A 108.6 . . ?
Pd1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Pd1 114.49(15) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.3(2) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 114.73(17) . . ?
C5 C4 C6 108.95(19) . . ?
C6 C4 P1 104.43(15) . . ?
C7 C4 P1 111.10(15) . . ?
C7 C4 C5 108.92(19) . . ?
C7 C4 C6 108.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 110.86(16) . . ?
C9 C8 C10 107.01(19) . . ?
C9 C8 C11 108.69(19) . . ?
C10 C8 P1 104.98(15) . . ?
C11 C8 P1 115.81(16) . . ?
C11 C8 C10 109.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 110.9 . . ?
P1 C12 H12B 110.9 . . ?
N1 C12 P1 104.25(14) . . ?
N1 C12 H12A 110.9 . . ?
N1 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N1 C13 C18 107.92(18) . . ?
C14 C13 N1 131.4(2) . . ?
C14 C13 C18 120.6(2) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(2) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.2(2) . . ?
C18 C17 H17 120.9 . . ?
N2 C18 C13 107.68(18) . . ?
C17 C18 N2 131.6(2) . . ?
C17 C18 C13 120.7(2) . . ?
P2 C19 H19A 111.1 . . ?
P2 C19 H19B 111.1 . . ?
N2 C19 P2 103.53(14) . . ?
N2 C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 P2 106.30(16) . . ?
C22 C20 P2 114.58(17) . . ?
C22 C20 C21 108.8(2) . . ?
C23 C20 P2 109.18(16) . . ?
C23 C20 C21 107.9(2) . . ?
C23 C20 C22 109.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P2 115.70(16) . . ?
C26 C24 P2 109.26(16) . . ?
C26 C24 C25 109.54(19) . . ?
C26 C24 C27 109.7(2) . . ?
C27 C24 P2 104.34(15) . . ?
C27 C24 C25 108.1(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 B1 Pd1 127.34(17) . . ?
N2 B1 Pd1 127.70(17) . . ?
N2 B1 N1 104.90(19) . . ?
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 2.3143(5) . ?
Pd1 P2 2.3135(5) . ?
Pd1 C1 2.209(2) . ?
Pd1 B1 2.020(3) . ?
P1 C4 1.880(2) . ?
P1 C8 1.882(2) . ?
P1 C12 1.890(2) . ?
P2 C19 1.885(2) . ?
P2 C20 1.880(2) . ?
P2 C24 1.874(2) . ?
N1 C12 1.445(3) . ?
N1 C13 1.393(3) . ?
N1 B1 1.438(3) . ?
N2 C18 1.392(3) . ?
N2 C19 1.449(3) . ?
N2 B1 1.431(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.536(3) . ?
C4 C6 1.544(3) . ?
C4 C7 1.530(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.531(3) . ?
C8 C10 1.540(3) . ?
C8 C11 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(3) . ?
C13 C18 1.423(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.540(4) . ?
C20 C22 1.534(3) . ?
C20 C23 1.533(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.543(3) . ?
C24 C26 1.529(3) . ?
C24 C27 1.540(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C4 C5 168.18(14) . . . . ?
Pd1 P1 C4 C6 48.99(17) . . . . ?
Pd1 P1 C4 C7 -67.75(17) . . . . ?
Pd1 P1 C8 C9 65.00(17) . . . . ?
Pd1 P1 C8 C10 -50.21(16) . . . . ?
Pd1 P1 C8 C11 -170.58(15) . . . . ?
Pd1 P1 C12 N1 9.74(16) . . . . ?
Pd1 P2 C19 N2 -14.42(16) . . . . ?
Pd1 P2 C20 C21 66.39(17) . . . . ?
Pd1 P2 C20 C22 -173.38(15) . . . . ?
Pd1 P2 C20 C23 -49.72(19) . . . . ?
Pd1 P2 C24 C25 -160.95(15) . . . . ?
Pd1 P2 C24 C26 74.91(17) . . . . ?
Pd1 P2 C24 C27 -42.31(17) . . . . ?
Pd1 C1 C2 C3 160.95(16) . . . . ?
N1 C13 C14 C15 178.8(2) . . . . ?
N1 C13 C18 N2 0.0(2) . . . . ?
N1 C13 C18 C17 -178.9(2) . . . . ?
C4 P1 C8 C9 -70.01(18) . . . . ?
C4 P1 C8 C10 174.78(15) . . . . ?
C4 P1 C8 C11 54.4(2) . . . . ?
C4 P1 C12 N1 134.05(15) . . . . ?
C8 P1 C4 C5 -59.08(19) . . . . ?
C8 P1 C4 C6 -178.27(15) . . . . ?
C8 P1 C4 C7 65.00(19) . . . . ?
C8 P1 C12 N1 -108.71(15) . . . . ?
C12 P1 C4 C5 49.42(18) . . . . ?
C12 P1 C4 C6 -69.77(17) . . . . ?
C12 P1 C4 C7 173.49(16) . . . . ?
C12 P1 C8 C9 -178.95(16) . . . . ?
C12 P1 C8 C10 65.84(17) . . . . ?
C12 P1 C8 C11 -54.53(19) . . . . ?
C12 N1 C13 C14 -5.0(4) . . . . ?
C12 N1 C13 C18 173.4(2) . . . . ?
C12 N1 B1 Pd1 3.0(3) . . . . ?
C12 N1 B1 N2 -174.32(18) . . . . ?
C13 N1 C12 P1 179.31(19) . . . . ?
C13 N1 B1 Pd1 176.66(17) . . . . ?
C13 N1 B1 N2 -0.7(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C18 N2 178.6(2) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 N2 -178.8(2) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C18 N2 C19 P2 -176.95(18) . . . . ?
C18 N2 B1 Pd1 -176.63(17) . . . . ?
C18 N2 B1 N1 0.7(2) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C19 P2 C20 C21 -50.31(18) . . . . ?
C19 P2 C20 C22 69.92(19) . . . . ?
C19 P2 C20 C23 -166.42(18) . . . . ?
C19 P2 C24 C25 -42.1(2) . . . . ?
C19 P2 C24 C26 -166.29(16) . . . . ?
C19 P2 C24 C27 76.50(16) . . . . ?
C19 N2 C18 C13 -172.0(2) . . . . ?
C19 N2 C18 C17 6.7(4) . . . . ?
C19 N2 B1 Pd1 -4.3(3) . . . . ?
C19 N2 B1 N1 173.01(18) . . . . ?
C20 P2 C19 N2 103.98(15) . . . . ?
C20 P2 C24 C25 67.7(2) . . . . ?
C20 P2 C24 C26 -56.43(19) . . . . ?
C20 P2 C24 C27 -173.65(15) . . . . ?
C24 P2 C19 N2 -138.79(15) . . . . ?
C24 P2 C20 C21 -159.51(15) . . . . ?
C24 P2 C20 C22 -39.3(2) . . . . ?
C24 P2 C20 C23 84.37(19) . . . . ?
B1 N1 C12 P1 -8.4(2) . . . . ?
B1 N1 C13 C14 -178.0(2) . . . . ?
B1 N1 C13 C18 0.4(2) . . . . ?
B1 N2 C18 C13 -0.4(2) . . . . ?
B1 N2 C18 C17 178.3(2) . . . . ?
B1 N2 C19 P2 12.3(2) . . . . ?
