#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:33:43 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705006.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_7705006
loop_
_publ_author_name
'Gallego, Ana M.'
'Peñas-Defrutos, Marconi N'
'Marcos-Ayuso, Guillermo'
'Martin-Alvarez, Jose M'
'Martínez-Ilarduya, Jesús M'
'Espinet, Pablo'
_publ_section_title
;
 Experimental study of speciation and mechanistic implications when using
 chelating ligands in aryl-alkynyl Stille coupling.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11336
_journal_page_last               11345
_journal_paper_doi               10.1039/d0dt02335c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H29 Cl2 F3 P2 Pd, 0.75(C4 H8 O)'
_chemical_formula_sum            'C43 H35 Cl2 F3 O0.75 P2 Pd'
_chemical_formula_weight         859.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.664(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.4249(10)
_cell_length_b                   9.8871(2)
_cell_length_c                   18.8438(5)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    210.1(3)
_cell_measurement_theta_max      27.9730
_cell_measurement_theta_min      3.3428
_cell_volume                     8018.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  87.00   0.75   48.14    --   12.36  19.00 -30.00  128
  2  ω    -12.00  55.50   0.75   48.14    --   12.36  19.00-120.00   90
;
_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      -0.0131143000
_diffrn_orient_matrix_UB_12      -0.0213866000
_diffrn_orient_matrix_UB_13      -0.0238617000
_diffrn_orient_matrix_UB_21      0.0085173000
_diffrn_orient_matrix_UB_22      -0.0565468000
_diffrn_orient_matrix_UB_23      -0.0099824000
_diffrn_orient_matrix_UB_31      -0.0052007000
_diffrn_orient_matrix_UB_32      -0.0386463000
_diffrn_orient_matrix_UB_33      0.0278052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34635
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_min         3.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18695
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0754
_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)+(0.0402P)²+22.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12003
_reflns_number_total             18695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02335c2.cif
_cod_data_source_block           11a
_cod_depositor_comments
'Adding full bibliography for 7705001--7705006.cif.'
_cod_database_code               7705006
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C63 H70 Cl2 F3 P2 Pd'
_chemical_oxdiff_usercomment     yellow
_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.
;
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C72-C75
 2.3 with sigma of 0.02
3. Others
 Fixed Sof: O71(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5)
 C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C38A(H38A,H38B), C38B(H38C,H38D), C39B(H39A,H39B), C62(H62A,
 H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B)
4.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C22A(H22A), C23A(H23A),
 C24A(H24A), C25A(H25A), C26A(H26A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A),
 C46A(H46A), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C22B(H22B), C23B(H23B),
 C24B(H24B), C25B(H25B), C26B(H26B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B),
 C46B(H46B), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B)
;
_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.901
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'
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
C1A C 0.15925(13) 0.5906(6) 0.2563(3) 0.0362(13) Uani 1 1 d . . . . .
P1A P 0.07297(3) 0.48052(15) 0.12962(7) 0.0304(3) Uani 1 1 d . . . . .
Pd1A Pd 0.11800(2) 0.54156(4) 0.19950(2) 0.03019(12) Uani 1 1 d . . . . .
C2A C 0.18417(13) 0.6140(6) 0.2885(3) 0.0417(15) Uani 1 1 d . . . . .
Cl3A Cl 0.04862(5) 0.8689(2) 0.36580(11) 0.0780(6) Uani 1 1 d . . . . .
P2A P 0.14009(3) 0.53617(16) 0.09633(8) 0.0344(3) Uani 1 1 d . . . . .
C3A C 0.21441(14) 0.6392(7) 0.3286(3) 0.0464(16) Uani 1 1 d . . . . .
C4A C 0.21888(16) 0.7484(8) 0.3766(4) 0.061(2) Uani 1 1 d . . . . .
H4A H 0.2024 0.8054 0.3825 0.073 Uiso 1 1 calc R . . . .
C5A C 0.24795(19) 0.7711(10) 0.4151(4) 0.081(3) Uani 1 1 d . . . . .
H5A H 0.2507 0.8419 0.4478 0.098 Uiso 1 1 calc R . . . .
C6A C 0.27229(19) 0.6908(11) 0.4052(5) 0.081(3) Uani 1 1 d . . . . .
H6A H 0.2917 0.7054 0.4315 0.097 Uiso 1 1 calc R . . . .
C7A C 0.26820(18) 0.5896(10) 0.3572(5) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.2852 0.5370 0.3494 0.099 Uiso 1 1 calc R . . . .
C8A C 0.23953(16) 0.5617(8) 0.3192(4) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.2373 0.4898 0.2871 0.078 Uiso 1 1 calc R . . . .
C11A C 0.09676(11) 0.5645(5) 0.2913(3) 0.0269(11) Uani 1 1 d . . . . .
C12A C 0.08269(13) 0.6873(6) 0.3014(3) 0.0360(13) Uani 1 1 d . . . . .
F12A F 0.08322(9) 0.7863(3) 0.25165(18) 0.0543(10) Uani 1 1 d . . . . .
C13A C 0.06713(14) 0.7154(6) 0.3584(3) 0.0428(15) Uani 1 1 d . . . . .
C14A C 0.06594(13) 0.6155(7) 0.4089(3) 0.0432(15) Uani 1 1 d . . . . .
F14A F 0.05089(9) 0.6407(5) 0.46638(19) 0.0700(12) Uani 1 1 d . . . . .
C15A C 0.07949(13) 0.4918(6) 0.4020(3) 0.0365(13) Uani 1 1 d . . . . .
Cl5A Cl 0.07832(4) 0.3701(2) 0.46677(9) 0.0594(5) Uani 1 1 d . . . . .
C16A C 0.09461(12) 0.4716(5) 0.3430(3) 0.0309(12) Uani 1 1 d . . . . .
F16A F 0.10762(8) 0.3487(3) 0.33699(19) 0.0494(9) Uani 1 1 d . . . . .
C21A C 0.06302(13) 0.3024(6) 0.1363(3) 0.0343(13) Uani 1 1 d . . . . .
C22A C 0.03515(13) 0.2504(6) 0.1031(3) 0.0375(13) Uani 1 1 d . . . . .
H22A H 0.0205 0.3081 0.0785 0.045 Uiso 1 1 calc R . . . .
C23A C 0.02889(16) 0.1143(7) 0.1062(3) 0.0475(16) Uani 1 1 d . . . . .
H23A H 0.0100 0.0806 0.0840 0.057 Uiso 1 1 calc R . . . .
C24A C 0.05034(16) 0.0280(7) 0.1419(4) 0.0506(17) Uani 1 1 d . . . . .
H24A H 0.0462 -0.0642 0.1428 0.061 Uiso 1 1 calc R . . . .
C25A C 0.07804(17) 0.0775(7) 0.1764(4) 0.0551(18) Uani 1 1 d . . . . .
H25A H 0.0924 0.0195 0.2015 0.066 Uiso 1 1 calc R . . . .
C26A C 0.08414(14) 0.2148(6) 0.1732(3) 0.0436(15) Uani 1 1 d . . . . .
H26A H 0.1028 0.2486 0.1963 0.052 Uiso 1 1 calc R . . . .
C31A C 0.03682(12) 0.5693(5) 0.1378(3) 0.0306(12) Uani 1 1 d . . . . .
C32A C 0.02301(14) 0.6568(6) 0.0858(3) 0.0433(15) Uani 1 1 d . . . . .
H32A H 0.0316 0.6681 0.0436 0.052 Uiso 1 1 calc R . . . .
C33A C -0.00366(15) 0.7282(7) 0.0963(4) 0.0538(18) Uani 1 1 d . . . . .
H33A H -0.0128 0.7867 0.0610 0.065 Uiso 1 1 calc R . . . .
C34A C -0.01630(15) 0.7124(7) 0.1578(4) 0.0522(17) Uani 1 1 d . . . . .
H34A H -0.0341 0.7604 0.1647 0.063 Uiso 1 1 calc R . . . .
C35A C -0.00298(15) 0.6259(7) 0.2097(4) 0.0523(17) Uani 1 1 d . . . . .
H35A H -0.0117 0.6153 0.2518 0.063 Uiso 1 1 calc R . . . .
C36A C 0.02345(13) 0.5542(6) 0.1997(3) 0.0396(14) Uani 1 1 d . . . . .
H36A H 0.0323 0.4952 0.2351 0.047 Uiso 1 1 calc R . . . .
C37A C 0.07950(13) 0.4997(6) 0.0356(3) 0.0394(14) Uani 1 1 d . . . . .
H37A H 0.0643 0.4472 0.0047 0.047 Uiso 1 1 calc R . . . .
H37B H 0.0774 0.5939 0.0214 0.047 Uiso 1 1 calc R . . . .
C38A C 0.11250(13) 0.4492(6) 0.0291(3) 0.0403(14) Uani 1 1 d . . . . .
H38A H 0.1176 0.4680 -0.0185 0.048 Uiso 1 1 calc R . . . .
H38B H 0.1137 0.3523 0.0369 0.048 Uiso 1 1 calc R . . . .
C41A C 0.17678(13) 0.4501(6) 0.0950(3) 0.0387(14) Uani 1 1 d . . . . .
C42A C 0.17847(19) 0.3178(8) 0.1138(6) 0.091(3) Uani 1 1 d . . . . .
H42A H 0.1611 0.2751 0.1273 0.110 Uiso 1 1 calc R . . . .
C43A C 0.2061(2) 0.2441(9) 0.1134(6) 0.101(3) Uani 1 1 d . . . . .
H43A H 0.2068 0.1526 0.1249 0.121 Uiso 1 1 calc R . . . .
C44A C 0.23132(17) 0.3065(9) 0.0963(5) 0.076(2) Uani 1 1 d . . . . .
H44A H 0.2498 0.2584 0.0970 0.092 Uiso 1 1 calc R . . . .
C45A C 0.23042(17) 0.4403(9) 0.0777(5) 0.085(3) Uani 1 1 d . . . . .
H45A H 0.2480 0.4827 0.0651 0.102 Uiso 1 1 calc R . . . .
C46A C 0.20292(15) 0.5124(8) 0.0781(5) 0.068(2) Uani 1 1 d . . . . .
H46A H 0.2023 0.6040 0.0666 0.082 Uiso 1 1 calc R . . . .
C51A C 0.14378(12) 0.7046(6) 0.0599(3) 0.0353(13) Uani 1 1 d . . . . .
C52A C 0.14067(14) 0.8171(7) 0.1022(3) 0.0482(16) Uani 1 1 d . . . . .
H52A H 0.1372 0.8059 0.1494 0.058 Uiso 1 1 calc R . . . .
C53A C 0.14273(16) 0.9454(7) 0.0748(4) 0.0560(18) Uani 1 1 d . . . . .
H53A H 0.1404 1.0202 0.1035 0.067 Uiso 1 1 calc R . . . .
C54A C 0.14818(14) 0.9636(7) 0.0049(4) 0.0532(18) Uani 1 1 d . . . . .
H54A H 0.1498 1.0503 -0.0133 0.064 Uiso 1 1 calc R . . . .
C55A C 0.15120(14) 0.8540(7) -0.0370(4) 0.0504(17) Uani 1 1 d . . . . .
H55A H 0.1547 0.8663 -0.0842 0.060 Uiso 1 1 calc R . . . .
C56A C 0.14910(13) 0.7242(7) -0.0105(3) 0.0439(15) Uani 1 1 d . . . . .
H56A H 0.1512 0.6500 -0.0398 0.053 Uiso 1 1 calc R . . . .
C1B C 0.34287(13) 0.9412(6) 0.2521(3) 0.0338(12) Uani 1 1 d . . . . .
Cl5B Cl 0.44481(6) 0.60442(19) 0.14793(10) 0.0760(6) Uani 1 1 d . . . . .
P1B P 0.43129(3) 1.03177(14) 0.37379(7) 0.0288(3) Uani 1 1 d . . . . .
Pd1B Pd 0.38456(2) 0.98081(4) 0.30733(2) 0.02944(11) Uani 1 1 d . . . . .
C2B C 0.31776(14) 0.9260(6) 0.2185(3) 0.0430(14) Uani 1 1 d . . . . .
P2B P 0.36451(3) 1.00316(15) 0.41293(8) 0.0320(3) Uani 1 1 d . . . . .
C3B C 0.28708(13) 0.9092(6) 0.1799(3) 0.0409(14) Uani 1 1 d . . . . .
C4B C 0.28032(15) 0.9567(7) 0.1100(4) 0.0555(18) Uani 1 1 d . . . . .
H4B H 0.2957 1.0003 0.0888 0.067 Uiso 1 1 calc R . . . .
C5B C 0.25087(16) 0.9403(8) 0.0711(4) 0.062(2) Uani 1 1 d . . . . .
H5B H 0.2467 0.9724 0.0244 0.075 Uiso 1 1 calc R . . . .
C6B C 0.22806(16) 0.8757(8) 0.1029(4) 0.064(2) Uani 1 1 d . . . . .
H6B H 0.2086 0.8610 0.0770 0.077 Uiso 1 1 calc R . . . .
C7B C 0.23393(17) 0.8344(9) 0.1708(5) 0.079(3) Uani 1 1 d . . . . .
H7B H 0.2182 0.7938 0.1924 0.095 Uiso 1 1 calc R . . . .
C8B C 0.26306(16) 0.8511(8) 0.2094(4) 0.065(2) Uani 1 1 d . . . . .
H8B H 0.2665 0.8221 0.2568 0.078 Uiso 1 1 calc R . . . .
C11B C 0.40471(12) 0.9380(6) 0.2163(3) 0.0304(12) Uani 1 1 d . . . . .
C12B C 0.40764(12) 1.0206(5) 0.1601(3) 0.0329(12) Uani 1 1 d . . . . .
F12B F 0.39703(8) 1.1506(3) 0.16215(18) 0.0484(9) Uani 1 1 d . . . . .
C13B C 0.42147(12) 0.9861(6) 0.1013(3) 0.0340(13) Uani 1 1 d . . . . .
Cl3B Cl 0.42416(4) 1.09640(18) 0.03110(8) 0.0531(4) Uani 1 1 d . . . . .
C14B C 0.43263(13) 0.8576(7) 0.0985(3) 0.0395(14) Uani 1 1 d . . . . .
F14B F 0.44579(9) 0.8179(4) 0.04026(18) 0.0579(10) Uani 1 1 d . . . . .
C15B C 0.42991(14) 0.7658(6) 0.1516(3) 0.0412(14) Uani 1 1 d . . . . .
C16B C 0.41620(13) 0.8093(6) 0.2091(3) 0.0353(13) Uani 1 1 d . . . . .
F16B F 0.41412(9) 0.7188(3) 0.26237(18) 0.0538(10) Uani 1 1 d . . . . .
C21B C 0.46629(12) 0.9366(5) 0.3643(3) 0.0303(12) Uani 1 1 d . . . . .
C22B C 0.48048(13) 0.8538(6) 0.4181(3) 0.0379(13) Uani 1 1 d . . . . .
H22B H 0.4726 0.8491 0.4616 0.045 Uiso 1 1 calc R . . . .
C23B C 0.50639(14) 0.7778(6) 0.4078(3) 0.0446(15) Uani 1 1 d . . . . .
H23B H 0.5158 0.7226 0.4444 0.053 Uiso 1 1 calc R . . . .
C24B C 0.51812(14) 0.7835(6) 0.3442(3) 0.0465(16) Uani 1 1 d . . . . .
H24B H 0.5357 0.7335 0.3378 0.056 Uiso 1 1 calc R . . . .
C25B C 0.50403(14) 0.8628(7) 0.2897(3) 0.0493(17) Uani 1 1 d . . . . .
H25B H 0.5117 0.8646 0.2459 0.059 Uiso 1 1 calc R . . . .
C26B C 0.47848(14) 0.9402(7) 0.2998(3) 0.0434(15) Uani 1 1 d . . . . .
H26B H 0.4693 0.9955 0.2629 0.052 Uiso 1 1 calc R . . . .
C32B C 0.42005(15) 1.2978(6) 0.3332(3) 0.0451(15) Uani 1 1 d . . . . .
H32B H 0.4010 1.2654 0.3113 0.054 Uiso 1 1 calc R . . . .
C33B C 0.42621(16) 1.4347(7) 0.3326(4) 0.0556(18) Uani 1 1 d . . . . .
H33B H 0.4110 1.4940 0.3117 0.067 Uiso 1 1 calc R . . . .
C34B C 0.45427(16) 1.4838(6) 0.3625(3) 0.0487(16) Uani 1 1 d . . . . .
H34B H 0.4584 1.5760 0.3614 0.058 Uiso 1 1 calc R . . . .
C35B C 0.47632(15) 1.3962(6) 0.3941(3) 0.0448(15) Uani 1 1 d . . . . .
H35B H 0.4955 1.4294 0.4147 0.054 Uiso 1 1 calc R . . . .
C36B C 0.47055(13) 1.2602(6) 0.3958(3) 0.0355(13) Uani 1 1 d . . . . .
H36B H 0.4858 1.2018 0.4171 0.043 Uiso 1 1 calc R . . . .
C37B C 0.44178(12) 1.2089(5) 0.3657(3) 0.0302(12) Uani 1 1 d . . . . .
C38B C 0.42572(13) 1.0181(6) 0.4683(3) 0.0346(13) Uani 1 1 d . . . . .
H38C H 0.4259 0.9238 0.4826 0.041 Uiso 1 1 calc R . . . .
H38D H 0.4423 1.0646 0.4981 0.041 Uiso 1 1 calc R . . . .
C39B C 0.39446(13) 1.0820(6) 0.4772(3) 0.0396(14) Uani 1 1 d . . . . .
H39A H 0.3951 1.1786 0.4685 0.047 Uiso 1 1 calc R . . . .
H39B H 0.3898 1.0679 0.5256 0.047 Uiso 1 1 calc R . . . .
C41B C 0.32914(13) 1.0971(6) 0.4195(3) 0.0401(14) Uani 1 1 d . . . . .
C42B C 0.32835(18) 1.2166(8) 0.4561(5) 0.078(3) Uani 1 1 d . . . . .
H42B H 0.3466 1.2524 0.4802 0.094 Uiso 1 1 calc R . . . .
C43B C 0.2999(2) 1.2858(9) 0.4574(6) 0.100(3) Uani 1 1 d . . . . .
H43B H 0.2996 1.3675 0.4818 0.120 Uiso 1 1 calc R . . . .
C44B C 0.27363(18) 1.2344(8) 0.4240(5) 0.074(2) Uani 1 1 d . . . . .
H44B H 0.2550 1.2808 0.4247 0.089 Uiso 1 1 calc R . . . .
C45B C 0.27373(19) 1.1163(10) 0.3891(6) 0.097(3) Uani 1 1 d . . . . .
H45B H 0.2551 1.0807 0.3666 0.116 Uiso 1 1 calc R . . . .
C46B C 0.30153(17) 1.0456(9) 0.3863(5) 0.080(3) Uani 1 1 d . . . . .
H46B H 0.3013 0.9638 0.3618 0.095 Uiso 1 1 calc R . . . .
C51B C 0.35917(12) 0.8398(6) 0.4522(3) 0.0337(13) Uani 1 1 d . . . . .
C52B C 0.36221(14) 0.7223(6) 0.4140(3) 0.0428(15) Uani 1 1 d . . . . .
H52B H 0.3665 0.7280 0.3671 0.051 Uiso 1 1 calc R . . . .
C53B C 0.35897(15) 0.5957(7) 0.4443(4) 0.0516(17) Uani 1 1 d . . . . .
H53B H 0.3613 0.5175 0.4182 0.062 Uiso 1 1 calc R . . . .
C54B C 0.35225(14) 0.5878(6) 0.5139(4) 0.0478(16) Uani 1 1 d . . . . .
H54B H 0.3498 0.5037 0.5344 0.057 Uiso 1 1 calc R . . . .
C55B C 0.34917(14) 0.7022(7) 0.5525(3) 0.0495(17) Uani 1 1 d . . . . .
H55B H 0.3450 0.6960 0.5995 0.059 Uiso 1 1 calc R . . . .
C56B C 0.35220(14) 0.8283(6) 0.5216(3) 0.0446(15) Uani 1 1 d . . . . .
H56B H 0.3495 0.9061 0.5478 0.054 Uiso 1 1 calc R . . . .
O61 O 0.16165(18) 0.0419(8) 0.3925(4) 0.111(2) Uani 1 1 d . . . . .
C62 C 0.1481(3) 0.0182(13) 0.3214(6) 0.131(5) Uani 1 1 d . . . . .
H62A H 0.1269 0.0519 0.3142 0.157 Uiso 1 1 calc R . . . .
H62B H 0.1477 -0.0780 0.3113 0.157 Uiso 1 1 calc R . . . .
C63 C 0.1668(3) 0.0887(17) 0.2741(6) 0.143(5) Uani 1 1 d . . . . .
H63A H 0.1537 0.1262 0.2331 0.172 Uiso 1 1 calc R . . . .
H63B H 0.1817 0.0276 0.2572 0.172 Uiso 1 1 calc R . . . .
C64 C 0.1832(3) 0.1998(14) 0.3192(7) 0.130(4) Uani 1 1 d . . . . .
H64A H 0.2051 0.2020 0.3142 0.156 Uiso 1 1 calc R . . . .
H64B H 0.1741 0.2873 0.3057 0.156 Uiso 1 1 calc R . . . .
C65 C 0.1785(3) 0.1644(13) 0.3932(6) 0.125(4) Uani 1 1 d . . . . .
H65A H 0.1985 0.1541 0.4226 0.150 Uiso 1 1 calc R . . . .
H65B H 0.1672 0.2360 0.4135 0.150 Uiso 1 1 calc R . . . .
O71 O 0.3447(3) 0.4426(12) 0.2729(6) 0.080(3) Uani 0.5 1 d . . P . .
C72 C 0.3313(4) 0.3229(15) 0.2508(11) 0.085(5) Uani 0.5 1 d D . P . .
H72A H 0.3473 0.2544 0.2502 0.102 Uiso 0.5 1 calc R . P . .
H72B H 0.3175 0.2942 0.2843 0.102 Uiso 0.5 1 calc R . P . .
C73 C 0.3157(5) 0.3345(19) 0.1869(13) 0.125(9) Uani 0.5 1 d . . P . .
H73A H 0.2946 0.3019 0.1864 0.149 Uiso 0.5 1 calc R . P . .
H73B H 0.3256 0.2835 0.1522 0.149 Uiso 0.5 1 calc R . P . .
C74 C 0.3159(5) 0.476(3) 0.1712(13) 0.154(13) Uani 0.5 1 d . . P . .
H74A H 0.3192 0.4911 0.1219 0.185 Uiso 0.5 1 calc R . P . .
H74B H 0.2963 0.5174 0.1785 0.185 Uiso 0.5 1 calc R . P . .
C75 C 0.3399(5) 0.5300(17) 0.2176(10) 0.100(7) Uani 0.5 1 d D . P . .
H75A H 0.3584 0.5388 0.1943 0.120 Uiso 0.5 1 calc R . P . .
H75B H 0.3343 0.6186 0.2340 0.120 Uiso 0.5 1 calc R . P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-22 12 11 0.1592
22 -12 -11 0.1592
33 2 -24 0.0601
-33 -2 24 0.0601
-18 13 8 0.1604
33 1 -24 0.0631
-33 -1 24 0.0631
58 0 5 0.0283
-60 -2 0 0.0353
28 3 -24 0.0606
-28 -3 24 0.0606
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
C2A C1A Pd1A 176.8(6) . . ?
C21A P1A Pd1A 114.05(19) . . ?
C21A P1A C31A 104.2(2) . . ?
C21A P1A C37A 103.6(3) . . ?
C31A P1A Pd1A 120.25(18) . . ?
C31A P1A C37A 106.1(3) . . ?
C37A P1A Pd1A 107.28(19) . . ?
C1A Pd1A P1A 176.34(16) . . ?
C1A Pd1A P2A 90.76(16) . . ?
C1A Pd1A C11A 89.6(2) . . ?
P2A Pd1A P1A 85.84(5) . . ?
C11A Pd1A P1A 93.87(13) . . ?
C11A Pd1A P2A 174.81(15) . . ?
C1A C2A C3A 178.5(7) . . ?
C38A P2A Pd1A 106.79(19) . . ?
C41A P2A Pd1A 119.6(2) . . ?
C41A P2A C38A 105.4(3) . . ?
C41A P2A C51A 107.7(3) . . ?
C51A P2A Pd1A 111.64(19) . . ?
C51A P2A C38A 104.5(3) . . ?
C4A C3A C2A 120.4(6) . . ?
C8A C3A C2A 121.4(7) . . ?
C8A C3A C4A 118.1(6) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 119.9(8) . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(9) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.2 . . ?
C7A C6A C5A 119.5(8) . . ?
C7A C6A H6A 120.2 . . ?
C6A C7A H7A 119.1 . . ?
C6A C7A C8A 121.9(8) . . ?
C8A C7A H7A 119.1 . . ?
C3A C8A C7A 120.1(8) . . ?
C3A C8A H8A 119.9 . . ?
C7A C8A H8A 119.9 . . ?
C12A C11A Pd1A 117.6(4) . . ?
C16A C11A Pd1A 127.3(4) . . ?
C16A C11A C12A 115.0(5) . . ?
F12A C12A C11A 119.3(5) . . ?
F12A C12A C13A 116.8(5) . . ?
C13A C12A C11A 123.9(5) . . ?
C12A C13A Cl3A 121.5(5) . . ?
C12A C13A C14A 117.6(5) . . ?
C14A C13A Cl3A 120.8(5) . . ?
F14A C14A C13A 119.0(6) . . ?
F14A C14A C15A 119.8(6) . . ?
C15A C14A C13A 121.2(5) . . ?
C14A C15A Cl5A 120.2(4) . . ?
C14A C15A C16A 117.6(5) . . ?
C16A C15A Cl5A 122.2(5) . . ?
C11A C16A C15A 124.6(5) . . ?
F16A C16A C11A 118.8(5) . . ?
F16A C16A C15A 116.6(5) . . ?
C22A C21A P1A 121.9(5) . . ?
C26A C21A P1A 119.6(4) . . ?
C26A C21A C22A 118.5(5) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A C21A 120.6(6) . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A C22A 120.3(6) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C23A C24A C25A 120.3(6) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.5 . . ?
C24A C25A C26A 119.1(6) . . ?
C26A C25A H25A 120.5 . . ?
C21A C26A C25A 121.3(6) . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C32A C31A P1A 122.6(4) . . ?
C36A C31A P1A 119.0(4) . . ?
C36A C31A C32A 118.4(5) . . ?
C31A C32A H32A 119.8 . . ?
C31A C32A C33A 120.5(6) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.1(6) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(6) . . ?
C35A C34A H34A 119.9 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.1(6) . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A C35A 120.8(6) . . ?
C31A C36A H36A 119.6 . . ?
C35A C36A H36A 119.6 . . ?
P1A C37A H37A 110.1 . . ?
P1A C37A H37B 110.1 . . ?
H37A C37A H37B 108.4 . . ?
C38A C37A P1A 108.0(4) . . ?
C38A C37A H37A 110.1 . . ?
C38A C37A H37B 110.1 . . ?
P2A C38A H38A 109.9 . . ?
P2A C38A H38B 109.9 . . ?
C37A C38A P2A 108.8(4) . . ?
C37A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
C42A C41A P2A 117.9(5) . . ?
C42A C41A C46A 118.6(6) . . ?
C46A C41A P2A 123.5(5) . . ?
C41A C42A H42A 119.5 . . ?
C41A C42A C43A 121.1(7) . . ?
C43A C42A H42A 119.5 . . ?
C42A C43A H43A 120.3 . . ?
C44A C43A C42A 119.4(8) . . ?
C44A C43A H43A 120.3 . . ?
C43A C44A H44A 119.6 . . ?
C43A C44A C45A 120.8(7) . . ?
C45A C44A H44A 119.6 . . ?
C44A C45A H45A 120.3 . . ?
C44A C45A C46A 119.3(7) . . ?
C46A C45A H45A 120.3 . . ?
C41A C46A C45A 120.7(7) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?
C52A C51A P2A 120.0(4) . . ?
C52A C51A C56A 118.6(6) . . ?
C56A C51A P2A 121.5(5) . . ?
C51A C52A H52A 119.7 . . ?
C53A C52A C51A 120.6(6) . . ?
C53A C52A H52A 119.7 . . ?
C52A C53A H53A 119.8 . . ?
C52A C53A C54A 120.4(7) . . ?
C54A C53A H53A 119.8 . . ?
C53A C54A H54A 120.2 . . ?
C55A C54A C53A 119.5(6) . . ?
C55A C54A H54A 120.2 . . ?
C54A C55A H55A 119.5 . . ?
C54A C55A C56A 120.9(6) . . ?
C56A C55A H55A 119.5 . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.1(6) . . ?
C55A C56A H56A 120.0 . . ?
C2B C1B Pd1B 176.0(5) . . ?
C21B P1B Pd1B 121.55(17) . . ?
C21B P1B C37B 105.6(2) . . ?
C21B P1B C38B 106.1(3) . . ?
C37B P1B Pd1B 112.23(18) . . ?
C37B P1B C38B 102.7(2) . . ?
C38B P1B Pd1B 106.99(18) . . ?
C1B Pd1B P1B 177.59(16) . . ?
C1B Pd1B P2B 92.78(16) . . ?
C1B Pd1B C11B 89.0(2) . . ?
P2B Pd1B P1B 85.16(5) . . ?
C11B Pd1B P1B 93.24(14) . . ?
C11B Pd1B P2B 173.06(16) . . ?
C1B C2B C3B 178.3(7) . . ?
C39B P2B Pd1B 107.29(19) . . ?
C41B P2B Pd1B 122.2(2) . . ?
C41B P2B C39B 105.7(3) . . ?
C51B P2B Pd1B 110.78(18) . . ?
C51B P2B C39B 103.3(3) . . ?
C51B P2B C41B 105.9(3) . . ?
C4B C3B C2B 120.2(6) . . ?
C8B C3B C2B 123.1(6) . . ?
C8B C3B C4B 116.7(6) . . ?
C3B C4B H4B 119.3 . . ?
C3B C4B C5B 121.3(6) . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B C4B 119.1(7) . . ?
C6B C5B H5B 120.5 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.1(7) . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 119.6 . . ?
C6B C7B C8B 120.8(7) . . ?
C8B C7B H7B 119.6 . . ?
C3B C8B C7B 121.9(7) . . ?
C3B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
C12B C11B Pd1B 128.1(4) . . ?
C12B C11B C16B 113.9(5) . . ?
C16B C11B Pd1B 117.9(4) . . ?
C11B C12B F12B 118.4(5) . . ?
C11B C12B C13B 125.3(5) . . ?
F12B C12B C13B 116.3(5) . . ?
C12B C13B Cl3B 122.8(5) . . ?
C14B C13B C12B 117.3(5) . . ?
C14B C13B Cl3B 119.8(4) . . ?
C13B C14B C15B 121.6(5) . . ?
F14B C14B C13B 119.3(5) . . ?
F14B C14B C15B 119.0(5) . . ?
C14B C15B Cl5B 121.0(5) . . ?
C14B C15B C16B 117.3(5) . . ?
C16B C15B Cl5B 121.7(5) . . ?
C15B C16B C11B 124.5(5) . . ?
F16B C16B C11B 118.4(5) . . ?
F16B C16B C15B 117.1(5) . . ?
C22B C21B P1B 122.1(4) . . ?
C22B C21B C26B 118.2(5) . . ?
C26B C21B P1B 119.6(4) . . ?
C21B C22B H22B 119.8 . . ?
C21B C22B C23B 120.5(5) . . ?
C23B C22B H22B 119.8 . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B C22B 120.4(6) . . ?
C24B C23B H23B 119.8 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0(6) . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.1(6) . . ?
C26B C25B H25B 120.0 . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B C21B 120.8(6) . . ?
C25B C26B H26B 119.6 . . ?
C33B C32B H32B 119.7 . . ?
C37B C32B H32B 119.7 . . ?
C37B C32B C33B 120.6(6) . . ?
C32B C33B H33B 119.6 . . ?
C34B C33B C32B 120.7(6) . . ?
C34B C33B H33B 119.6 . . ?
C33B C34B H34B 120.3 . . ?
C33B C34B C35B 119.3(6) . . ?
C35B C34B H34B 120.3 . . ?
C34B C35B H35B 119.6 . . ?
C34B C35B C36B 120.8(6) . . ?
C36B C35B H35B 119.6 . . ?
C35B C36B H36B 119.9 . . ?
C35B C36B C37B 120.2(6) . . ?
C37B C36B H36B 119.9 . . ?
C32B C37B P1B 119.2(4) . . ?
C32B C37B C36B 118.3(5) . . ?
C36B C37B P1B 122.4(4) . . ?
P1B C38B H38C 110.1 . . ?
P1B C38B H38D 110.1 . . ?
H38C C38B H38D 108.4 . . ?
C39B C38B P1B 108.1(4) . . ?
C39B C38B H38C 110.1 . . ?
C39B C38B H38D 110.1 . . ?
P2B C39B H39A 110.0 . . ?
P2B C39B H39B 110.0 . . ?
C38B C39B P2B 108.4(4) . . ?
C38B C39B H39A 110.0 . . ?
C38B C39B H39B 110.0 . . ?
H39A C39B H39B 108.4 . . ?
C42B C41B P2B 123.7(5) . . ?
C42B C41B C46B 118.0(6) . . ?
C46B C41B P2B 118.3(5) . . ?
C41B C42B H42B 119.8 . . ?
C41B C42B C43B 120.4(7) . . ?
C43B C42B H42B 119.8 . . ?
C42B C43B H43B 119.9 . . ?
C44B C43B C42B 120.2(8) . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B H44B 119.8 . . ?
C43B C44B C45B 120.4(8) . . ?
C45B C44B H44B 119.8 . . ?
C44B C45B H45B 119.6 . . ?
C44B C45B C46B 120.8(8) . . ?
C46B C45B H45B 119.6 . . ?
C41B C46B C45B 120.1(8) . . ?
C41B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C52B C51B P2B 120.9(4) . . ?
C52B C51B C56B 118.1(6) . . ?
C56B C51B P2B 121.1(5) . . ?
C51B C52B H52B 119.3 . . ?
C51B C52B C53B 121.4(6) . . ?
C53B C52B H52B 119.3 . . ?
C52B C53B H53B 120.5 . . ?
C54B C53B C52B 119.1(6) . . ?
C54B C53B H53B 120.5 . . ?
C53B C54B H54B 119.7 . . ?
C55B C54B C53B 120.5(6) . . ?
C55B C54B H54B 119.7 . . ?
C54B C55B H55B 120.0 . . ?
C54B C55B C56B 120.0(6) . . ?
C56B C55B H55B 120.0 . . ?
C51B C56B C55B 120.9(6) . . ?
C51B C56B H56B 119.5 . . ?
C55B C56B H56B 119.5 . . ?
C62 O61 C65 107.6(8) . . ?
O61 C62 H62A 110.2 . . ?
O61 C62 H62B 110.2 . . ?
O61 C62 C63 107.7(9) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C62 C63 C64 105.2(9) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C65 C64 C63 104.2(10) . . ?
C65 C64 H64A 110.9 . . ?
C65 C64 H64B 110.9 . . ?
O61 C65 C64 109.3(10) . . ?
O61 C65 H65A 109.8 . . ?
O61 C65 H65B 109.8 . . ?
C64 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C75 O71 C72 107.8(12) . . ?
O71 C72 H72A 109.5 . . ?
O71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C73 C72 O71 110.7(14) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C72 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
C72 C73 C74 105.1(16) . . ?
H73A C73 H73B 108.8 . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
C73 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
C75 C74 C73 105.7(16) . . ?
C75 C74 H74A 110.6 . . ?
C75 C74 H74B 110.6 . . ?
O71 C75 C74 105.7(13) . . ?
O71 C75 H75A 110.6 . . ?
O71 C75 H75B 110.6 . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
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
C1A Pd1A 2.019(6) . ?
C1A C2A 1.191(8) . ?
P1A Pd1A 2.2882(14) . ?
P1A C21A 1.821(6) . ?
P1A C31A 1.823(5) . ?
P1A C37A 1.840(5) . ?
Pd1A P2A 2.2804(15) . ?
Pd1A C11A 2.078(5) . ?
C2A C3A 1.446(8) . ?
Cl3A C13A 1.732(6) . ?
P2A C38A 1.837(6) . ?
P2A C41A 1.809(6) . ?
P2A C51A 1.816(6) . ?
C3A C4A 1.405(9) . ?
C3A C8A 1.364(9) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.387(9) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.355(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.344(12) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.379(11) . ?
C8A H8A 0.9300 . ?
C11A C12A 1.383(7) . ?
C11A C16A 1.352(7) . ?
C12A F12A 1.357(6) . ?
C12A C13A 1.372(8) . ?
C13A C14A 1.378(9) . ?
C14A F14A 1.360(6) . ?
C14A C15A 1.370(9) . ?
C15A Cl5A 1.720(6) . ?
C15A C16A 1.380(7) . ?
C16A F16A 1.351(6) . ?
C21A C22A 1.385(8) . ?
C21A C26A 1.379(8) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.376(8) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.371(9) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.379(9) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.387(9) . ?
C26A H26A 0.9300 . ?
C31A C32A 1.383(8) . ?
C31A C36A 1.378(7) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.392(8) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.356(9) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.368(9) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.383(8) . ?
C36A H36A 0.9300 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A C38A 1.537(8) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C41A C42A 1.355(9) . ?
C41A C46A 1.367(9) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.403(10) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.335(11) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.368(11) . ?
C45A H45A 0.9300 . ?
C45A C46A 1.392(9) . ?
C46A H46A 0.9300 . ?
C51A C52A 1.385(8) . ?
C51A C56A 1.390(8) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.377(9) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.380(9) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.357(9) . ?
C55A H55A 0.9300 . ?
C55A C56A 1.385(9) . ?
C56A H56A 0.9300 . ?
C1B Pd1B 2.003(6) . ?
C1B C2B 1.195(8) . ?
Cl5B C15B 1.727(6) . ?
P1B Pd1B 2.2938(14) . ?
P1B C21B 1.817(5) . ?
P1B C37B 1.822(5) . ?
P1B C38B 1.833(5) . ?
Pd1B P2B 2.2868(15) . ?
Pd1B C11B 2.071(5) . ?
C2B C3B 1.440(8) . ?
P2B C39B 1.829(6) . ?
P2B C41B 1.813(6) . ?
P2B C51B 1.805(6) . ?
C3B C4B 1.393(9) . ?
C3B C8B 1.372(9) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.396(9) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.380(10) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.336(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.382(9) . ?
C8B H8B 0.9300 . ?
C11B C12B 1.357(7) . ?
C11B C16B 1.379(8) . ?
C12B F12B 1.367(6) . ?
C12B C13B 1.371(8) . ?
C13B Cl3B 1.731(6) . ?
C13B C14B 1.364(8) . ?
C14B F14B 1.362(6) . ?
C14B C15B 1.366(8) . ?
C15B C16B 1.374(8) . ?
C16B F16B 1.356(6) . ?
C21B C22B 1.383(7) . ?
C21B C26B 1.390(8) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.389(8) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.365(8) . ?
C24B H24B 0.9300 . ?
C24B C25B 1.370(9) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.382(8) . ?
C26B H26B 0.9300 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.380(8) . ?
C32B C37B 1.372(8) . ?
C33B H33B 0.9300 . ?
C33B C34B 1.362(9) . ?
C34B H34B 0.9300 . ?
C34B C35B 1.368(9) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.369(8) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.397(7) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B C39B 1.527(8) . ?
C39B H39A 0.9700 . ?
C39B H39B 0.9700 . ?
C41B C42B 1.371(9) . ?
C41B C46B 1.375(9) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.415(10) . ?
C43B H43B 0.9300 . ?
C43B C44B 1.329(11) . ?
C44B H44B 0.9300 . ?
C44B C45B 1.340(11) . ?
C45B H45B 0.9300 . ?
C45B C46B 1.402(10) . ?
C46B H46B 0.9300 . ?
C51B C52B 1.382(8) . ?
C51B C56B 1.386(8) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.390(8) . ?
C53B H53B 0.9300 . ?
C53B C54B 1.382(9) . ?
C54B H54B 0.9300 . ?
C54B C55B 1.361(9) . ?
C55B H55B 0.9300 . ?
C55B C56B 1.389(9) . ?
C56B H56B 0.9300 . ?
O61 C62 1.408(11) . ?
O61 C65 1.415(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.461(14) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.508(16) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.477(14) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
O71 C72 1.359(18) . ?
O71 C75 1.349(17) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.31(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.43(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.37(2) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-21.9854 12.0186 11.0149 -0.2315 -0.9768 -0.0439
21.9854 -12.0186 -11.0149 0.2315 0.9768 0.0439
33.0149 1.9941 -24.0086 0.0973 0.4081 -0.9163
-33.0149 -1.9941 24.0086 -0.0973 -0.4081 0.9163
-17.9823 13.0187 8.0144 -0.2338 -0.9693 -0.1868
33.0131 0.9930 -24.0094 0.1187 0.4647 -0.8777
-33.0131 -0.9930 24.0094 -0.1187 -0.4647 0.8777
58.0109 -0.0060 4.9953 -0.8798 0.4446 -0.1626
-60.0158 -1.9952 0.0047 0.8296 -0.3984 0.3894
28.0156 2.9959 -24.0073 0.1414 0.3089 -0.9290
-28.0156 -2.9959 24.0073 -0.1414 -0.3089 0.9290
