#------------------------------------------------------------------------------
#$Date: 2022-11-11 01:16:16 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567953.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_1567953
loop_
_publ_author_name
'Rodstein, Ilja'
'Kelling, Leif'
'Löffler, Julian'
'Scherpf, Thorsten'
'Sarbajna, Abir'
'Andrada, Diego M.'
'Gessner, Viktoria H.'
_publ_section_title
;
 Formation of exceptional monomeric YPhos--PdCl2 complexes with high
 activities in coupling reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04523K
_journal_year                    2022
_chemical_formula_moiety         'C39 H65 Br P2 Pd,C4 H8 O,C2 H4 O0.5'
_chemical_formula_sum            'C45 H77 Br O1.5 P2 Pd'
_chemical_formula_weight         890.31
_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     general
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                115.760(5)
_cell_angle_beta                 106.946(4)
_cell_angle_gamma                97.999(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8295(3)
_cell_length_b                   15.3397(6)
_cell_length_c                   15.9371(6)
_cell_measurement_reflns_used    21858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3860
_cell_measurement_theta_min      3.3500
_cell_volume                     2369.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30834
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.682
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9641
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0420
_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)+(0.0689P)²+4.8838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9127
_reflns_number_total             9641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04523k2.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        2369.90(18)
_cod_original_formula_sum        'C45 H77 Br O1.50 P2 Pd'
_cod_database_code               1567953
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.58097(2) 0.55209(2) 0.14104(2) 0.01583(8) Uani 1 1 d . . . . .
Br1 Br 0.57199(3) 0.61346(2) 0.01652(2) 0.02146(9) Uani 1 1 d . . . . .
P1 P 0.30500(7) 0.48931(6) 0.23493(5) 0.01657(15) Uani 1 1 d . . . . .
P2 P 0.58625(6) 0.50960(5) 0.26384(5) 0.01497(15) Uani 1 1 d . . . . .
C1 C 0.4498(3) 0.4794(2) 0.2827(2) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.4624(3) 0.4375(3) 0.3559(3) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.385442 0.428423 0.367034 0.039 Uiso 1 1 calc R U . . .
H2B H 0.531826 0.485584 0.420797 0.039 Uiso 1 1 calc R U . . .
H2C H 0.478093 0.371855 0.326535 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1781(3) 0.3661(2) 0.1443(2) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.099009 0.382630 0.124913 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1986(3) 0.3068(3) 0.0469(2) 0.0243(6) Uani 1 1 d . . . . .
H4A H 0.276474 0.289313 0.063550 0.029 Uiso 1 1 calc R U . . .
H4AB H 0.207528 0.350232 0.016498 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0900(3) 0.2090(3) -0.0302(3) 0.0310(7) Uani 1 1 d . . . . .
H5A H 0.012933 0.226619 -0.050098 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.106429 0.172148 -0.091820 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0722(4) 0.1407(3) 0.0135(3) 0.0353(8) Uani 1 1 d . . . . .
H6A H 0.146313 0.117986 0.027826 0.042 Uiso 1 1 calc R U . . .
H6AB H -0.000635 0.079689 -0.036413 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0521(4) 0.1981(3) 0.1118(3) 0.0359(8) Uani 1 1 d . . . . .
H7A H 0.045329 0.153882 0.141582 0.043 Uiso 1 1 calc R U . . .
H7AB H -0.026872 0.214299 0.095840 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1594(3) 0.2973(3) 0.1896(3) 0.0280(7) Uani 1 1 d . . . . .
H8A H 0.236889 0.280759 0.211172 0.034 Uiso 1 1 calc R U . . .
H8AB H 0.141068 0.334085 0.250143 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2504(3) 0.5466(2) 0.3391(2) 0.0194(6) Uani 1 1 d . . . . .
H9 H 0.234140 0.493839 0.358607 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1263(3) 0.5690(2) 0.3087(2) 0.0225(6) Uani 1 1 d . . . . .
H10A H 0.136593 0.621883 0.289419 0.027 Uiso 1 1 calc R U . . .
H10B H 0.062262 0.506511 0.249250 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0836(3) 0.6055(3) 0.3971(2) 0.0253(7) Uani 1 1 d . . . . .
H11A H 0.006012 0.622644 0.377438 0.030 Uiso 1 1 calc R U . . .
H11B H 0.065676 0.550064 0.412016 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1835(3) 0.6994(3) 0.4926(3) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.195733 0.756859 0.479691 0.034 Uiso 1 1 calc R U . . .
H12B H 0.155281 0.719405 0.549104 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3063(3) 0.6773(3) 0.5225(2) 0.0268(7) Uani 1 1 d . . . . .
H13A H 0.295963 0.624949 0.542508 0.032 Uiso 1 1 calc R U . . .
H13B H 0.370115 0.739996 0.581820 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3505(3) 0.6401(3) 0.4356(2) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.427066 0.622050 0.456135 0.028 Uiso 1 1 calc R U . . .
H14B H 0.370613 0.695498 0.421099 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2995(3) 0.5603(2) 0.1665(2) 0.0192(6) Uani 1 1 d . . . . .
H15 H 0.351915 0.538148 0.126859 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1701(3) 0.5384(3) 0.0883(2) 0.0247(6) Uani 1 1 d . . . . .
H16A H 0.131427 0.464042 0.042063 0.030 Uiso 1 1 calc R U . . .
H16B H 0.115632 0.564180 0.123769 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1836(3) 0.5906(3) 0.0269(3) 0.0307(7) Uani 1 1 d . . . . .
H17A H 0.235580 0.562859 -0.010451 0.037 Uiso 1 1 calc R U . . .
H17B H 0.100783 0.576578 -0.023182 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2431(3) 0.7048(3) 0.0970(3) 0.0341(8) Uani 1 1 d . . . . .
H18A H 0.188277 0.732985 0.130950 0.041 Uiso 1 1 calc R U . . .
H18B H 0.252716 0.737226 0.056661 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3701(3) 0.7295(3) 0.1770(3) 0.0298(7) Uani 1 1 d . . . . .
H19A H 0.404814 0.803958 0.223759 0.036 Uiso 1 1 calc R U . . .
H19B H 0.427541 0.707245 0.143606 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3590(3) 0.6758(2) 0.2375(2) 0.0228(6) Uani 1 1 d . . . . .
H20A H 0.307743 0.702713 0.275924 0.027 Uiso 1 1 calc R U . . .
H20B H 0.442575 0.689974 0.286741 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7143(3) 0.6082(2) 0.3897(2) 0.0198(6) Uani 1 1 d . . . . .
H21 H 0.781437 0.634006 0.372367 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6743(3) 0.6998(2) 0.4429(2) 0.0213(6) Uani 1 1 d . . . . .
H22A H 0.613224 0.681022 0.468228 0.026 Uiso 1 1 calc R U . . .
H22B H 0.633042 0.720047 0.393736 0.026 Uiso 1 1 calc R U . . .
C23 C 0.7850(3) 0.7903(3) 0.5321(3) 0.0279(7) Uani 1 1 d . . . . .
H23A H 0.844081 0.811910 0.506665 0.034 Uiso 1 1 calc R U . . .
H23B H 0.755364 0.848316 0.565373 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8501(3) 0.7611(3) 0.6083(2) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.793787 0.747026 0.639278 0.036 Uiso 1 1 calc R U . . .
H24B H 0.924573 0.818553 0.662929 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8890(3) 0.6670(3) 0.5574(2) 0.0263(7) Uani 1 1 d . . . . .
H25A H 0.925901 0.646691 0.607678 0.032 Uiso 1 1 calc R U . . .
H25B H 0.953366 0.684081 0.534136 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.5773(3) 0.4667(2) 0.0236(6) Uani 1 1 d . . . . .
H26A H 0.718542 0.554854 0.490721 0.028 Uiso 1 1 calc R U . . .
H26B H 0.808726 0.519516 0.433290 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6446(3) 0.3981(2) 0.2378(2) 0.0191(6) Uani 1 1 d . . . . .
H27 H 0.669414 0.394407 0.301495 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7627(3) 0.4134(3) 0.2167(3) 0.0243(6) Uani 1 1 d . . . . .
H28A H 0.741883 0.415012 0.152629 0.029 Uiso 1 1 calc R U . . .
H28B H 0.824305 0.479542 0.272120 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8190(3) 0.3280(3) 0.2086(3) 0.0356(8) Uani 1 1 d . . . . .
H29A H 0.892594 0.337942 0.192207 0.043 Uiso 1 1 calc R U . . .
H29B H 0.846795 0.330432 0.274730 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7253(4) 0.2243(3) 0.1270(3) 0.0338(8) Uani 1 1 d . . . . .
H30A H 0.762161 0.170172 0.126987 0.041 Uiso 1 1 calc R U . . .
H30B H 0.705286 0.218666 0.059724 0.041 Uiso 1 1 calc R U . . .
C31 C 0.6056(3) 0.2092(3) 0.1456(3) 0.0269(7) Uani 1 1 d . . . . .
H31A H 0.544152 0.143496 0.089050 0.032 Uiso 1 1 calc R U . . .
H31B H 0.623975 0.206445 0.208942 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5502(3) 0.2954(2) 0.1539(2) 0.0228(6) Uani 1 1 d . . . . .
H32A H 0.524956 0.294519 0.088487 0.027 Uiso 1 1 calc R U . . .
H32B H 0.475239 0.285152 0.168567 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7258(3) 0.6785(2) 0.2352(2) 0.0216(6) Uani 1 1 d . . . . .
C34 C 0.7169(3) 0.7755(3) 0.2846(2) 0.0255(7) Uani 1 1 d . . . . .
H34 H 0.639375 0.783938 0.286149 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8211(3) 0.8612(3) 0.3323(3) 0.0321(8) Uani 1 1 d . . . . .
H35 H 0.812889 0.926913 0.366311 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9345(3) 0.8528(3) 0.3313(3) 0.0359(8) Uani 1 1 d . . . . .
C37 C 0.9448(3) 0.7556(3) 0.2817(3) 0.0334(8) Uani 1 1 d . . . . .
H37 H 1.022653 0.747997 0.280073 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8418(3) 0.6691(3) 0.2343(3) 0.0264(7) Uani 1 1 d . . . . .
H38 H 0.850491 0.603435 0.201285 0.032 Uiso 1 1 calc R U . . .
C39 C 1.0472(4) 0.9460(4) 0.3804(4) 0.0504(11) Uani 1 1 d . . . . .
H39A H 1.070769 0.949965 0.327825 0.076 Uiso 1 1 calc R U . . .
H39B H 1.116689 0.940439 0.427509 0.076 Uiso 1 1 calc R U . . .
H39C H 1.026764 1.007461 0.417601 0.076 Uiso 1 1 calc R U . . .
O1_1 O 0.6517(6) 1.0102(6) 0.2607(4) 0.130(2) Uani 1 1 d D . . . .
C1_1 C 0.5972(6) 0.9224(7) 0.1561(5) 0.091(2) Uani 1 1 d D . . . .
H1A_1 H 0.595339 0.857889 0.156564 0.109 Uiso 1 1 calc R U . . .
H1B_1 H 0.511434 0.918698 0.119779 0.109 Uiso 1 1 calc R U . . .
C2_1 C 0.6774(5) 0.9407(4) 0.1086(4) 0.0586(13) Uani 1 1 d D . . . .
H2A_1 H 0.647354 0.978829 0.074797 0.070 Uiso 1 1 calc R U . . .
H2B_1 H 0.679944 0.875505 0.057387 0.070 Uiso 1 1 calc R U . . .
C3_1 C 0.8042(5) 1.0021(4) 0.1924(4) 0.0582(12) Uani 1 1 d D . . . .
H3A_1 H 0.848750 0.957982 0.209122 0.070 Uiso 1 1 calc R U . . .
H3B_1 H 0.855201 1.042114 0.174108 0.070 Uiso 1 1 calc R U . . .
C4_1 C 0.7744(8) 1.0676(5) 0.2754(5) 0.098(2) Uani 1 1 d D . . . .
H4A_1 H 0.770379 1.131342 0.274679 0.118 Uiso 1 1 calc R U . . .
H4B_1 H 0.838469 1.085179 0.341131 0.118 Uiso 1 1 calc R U . . .
O1_3 O 0.5464(12) 0.9452(10) 0.4671(13) 0.115(5) Uani 0.5 1 d D . P A -1
C1_3 C 0.5931(14) 1.0593(12) 0.5061(18) 0.095(7) Uani 0.5 1 d D . P A -1
H1A_3 H 0.668610 1.091285 0.569412 0.114 Uiso 0.5 1 calc R U P A -1
H1B_3 H 0.615991 1.069584 0.455288 0.114 Uiso 0.5 1 calc R U P A -1
C2_3 C 0.5003(8) 1.1089(5) 0.5256(7) 0.0397(19) Uani 0.5 1 d D . P A -1
H2A_3 H 0.454426 1.117391 0.468268 0.048 Uiso 0.5 1 calc R U P A -1
H2B_3 H 0.537790 1.176025 0.588624 0.048 Uiso 0.5 1 calc R U P A -1
C3_3 C 0.4210(11) 1.0361(7) 0.5359(9) 0.040(2) Uani 0.5 1 d D . P A -1
H3A_3 H 0.336765 1.043497 0.521593 0.049 Uiso 0.5 1 calc R U P A -1
H3B_3 H 0.455746 1.047774 0.605759 0.049 Uiso 0.5 1 calc R U P A -1
C4_3 C 0.4151(12) 0.9319(7) 0.4616(10) 0.055(3) Uani 0.5 1 d D . P A -1
H4A_3 H 0.355560 0.909628 0.392444 0.065 Uiso 0.5 1 calc R U P A -1
H4B_3 H 0.390622 0.881719 0.481438 0.065 Uiso 0.5 1 calc R U P A -1
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'
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'
Br Br -0.6763 1.2805 '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
C33 Pd1 P2 93.86(8) . . ?
C33 Pd1 Br1 83.56(8) . . ?
P2 Pd1 Br1 174.78(2) . . ?
C33 Pd1 Br1 162.50(9) . 2_665 ?
P2 Pd1 Br1 99.63(2) . 2_665 ?
Br1 Pd1 Br1 83.809(12) . 2_665 ?
Pd1 Br1 Pd1 96.193(13) . 2_665 ?
C1 P1 C15 113.14(14) . . ?
C1 P1 C9 109.47(14) . . ?
C15 P1 C9 111.36(14) . . ?
C1 P1 C3 115.53(15) . . ?
C15 P1 C3 105.05(14) . . ?
C9 P1 C3 101.71(13) . . ?
C1 P2 C27 105.97(14) . . ?
C1 P2 C21 109.07(14) . . ?
C27 P2 C21 100.10(14) . . ?
C1 P2 Pd1 120.20(10) . . ?
C27 P2 Pd1 108.75(10) . . ?
C21 P2 Pd1 110.76(10) . . ?
C2 C1 P1 113.9(2) . . ?
C2 C1 P2 114.5(2) . . ?
P1 C1 P2 131.54(18) . . ?
C4 C3 C8 109.4(3) . . ?
C4 C3 P1 111.5(2) . . ?
C8 C3 P1 113.8(2) . . ?
C3 C4 C5 111.4(3) . . ?
C6 C5 C4 111.1(3) . . ?
C5 C6 C7 110.2(3) . . ?
C6 C7 C8 111.6(3) . . ?
C7 C8 C3 111.1(3) . . ?
C14 C9 C10 111.1(3) . . ?
C14 C9 P1 113.2(2) . . ?
C10 C9 P1 115.0(2) . . ?
C11 C10 C9 110.5(3) . . ?
C12 C11 C10 111.1(3) . . ?
C13 C12 C11 110.9(3) . . ?
C12 C13 C14 111.7(3) . . ?
C13 C14 C9 111.3(3) . . ?
C20 C15 C16 109.4(3) . . ?
C20 C15 P1 113.1(2) . . ?
C16 C15 P1 115.9(2) . . ?
C17 C16 C15 109.6(3) . . ?
C18 C17 C16 110.3(3) . . ?
C17 C18 C19 111.2(3) . . ?
C18 C19 C20 110.6(3) . . ?
C19 C20 C15 110.9(3) . . ?
C22 C21 C26 109.0(2) . . ?
C22 C21 P2 111.1(2) . . ?
C26 C21 P2 120.1(2) . . ?
C21 C22 C23 111.8(3) . . ?
C24 C23 C22 110.3(3) . . ?
C23 C24 C25 110.9(3) . . ?
C24 C25 C26 112.0(3) . . ?
C25 C26 C21 110.6(3) . . ?
C32 C27 C28 109.8(3) . . ?
C32 C27 P2 115.5(2) . . ?
C28 C27 P2 111.3(2) . . ?
C29 C28 C27 110.9(3) . . ?
C30 C29 C28 111.2(3) . . ?
C29 C30 C31 111.0(3) . . ?
C32 C31 C30 111.3(3) . . ?
C27 C32 C31 110.6(3) . . ?
C34 C33 C38 118.0(3) . . ?
C34 C33 Pd1 124.8(2) . . ?
C38 C33 Pd1 115.9(3) . . ?
C33 C34 C35 120.7(3) . . ?
C36 C35 C34 121.7(4) . . ?
C35 C36 C37 118.3(3) . . ?
C35 C36 C39 121.9(4) . . ?
C37 C36 C39 119.8(4) . . ?
C36 C37 C38 120.7(3) . . ?
C37 C38 C33 120.6(3) . . ?
C1_1 O1_1 C4_1 106.8(4) . . ?
C2_1 C1_1 O1_1 105.0(6) . . ?
C1_1 C2_1 C3_1 106.2(5) . . ?
C4_1 C3_1 C2_1 102.0(5) . . ?
C3_1 C4_1 O1_1 106.8(5) . . ?
C4_3 O1_3 C1_3 101.4(9) . . ?
C2_3 C1_3 O1_3 112.1(10) . . ?
C1_3 C2_3 C3_3 100.8(10) . . ?
C2_3 C3_3 C4_3 107.6(9) . . ?
C3_3 C4_3 O1_3 103.1(8) . . ?
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 C33 1.999(3) . ?
Pd1 P2 2.3038(7) . ?
Pd1 Br1 2.5229(4) . ?
Pd1 Br1 2.5609(4) 2_665 ?
P1 C1 1.717(3) . ?
P1 C15 1.841(3) . ?
P1 C9 1.860(3) . ?
P1 C3 1.867(3) . ?
P2 C1 1.763(3) . ?
P2 C27 1.858(3) . ?
P2 C21 1.887(3) . ?
C1 C2 1.541(4) . ?
C3 C4 1.534(4) . ?
C3 C8 1.541(5) . ?
C4 C5 1.534(5) . ?
C5 C6 1.511(6) . ?
C6 C7 1.537(5) . ?
C7 C8 1.538(5) . ?
C9 C14 1.540(4) . ?
C9 C10 1.542(4) . ?
C10 C11 1.537(4) . ?
C11 C12 1.535(4) . ?
C12 C13 1.525(5) . ?
C13 C14 1.528(4) . ?
C15 C20 1.536(4) . ?
C15 C16 1.546(4) . ?
C16 C17 1.537(5) . ?
C17 C18 1.519(5) . ?
C18 C19 1.526(5) . ?
C19 C20 1.536(4) . ?
C21 C22 1.517(4) . ?
C21 C26 1.540(4) . ?
C22 C23 1.535(4) . ?
C23 C24 1.514(5) . ?
C24 C25 1.529(5) . ?
C25 C26 1.535(4) . ?
C27 C32 1.525(4) . ?
C27 C28 1.541(4) . ?
C28 C29 1.524(5) . ?
C29 C30 1.523(5) . ?
C30 C31 1.536(5) . ?
C31 C32 1.529(4) . ?
C33 C34 1.384(5) . ?
C33 C38 1.404(5) . ?
C34 C35 1.399(5) . ?
C35 C36 1.369(6) . ?
C36 C37 1.395(6) . ?
C36 C39 1.524(5) . ?
C37 C38 1.399(5) . ?
O1_1 C1_1 1.480(9) . ?
O1_1 C4_1 1.484(10) . ?
C1_1 C2_1 1.442(7) . ?
C2_1 C3_1 1.505(7) . ?
C3_1 C4_1 1.449(8) . ?
O1_3 C4_3 1.510(13) . ?
O1_3 C1_3 1.530(14) . ?
C1_3 C2_3 1.450(12) . ?
C2_3 C3_3 1.453(9) . ?
C3_3 C4_3 1.495(10) . ?
