#------------------------------------------------------------------------------
#$Date: 2020-05-29 01:48:17 +0300 (Fri, 29 May 2020) $
#$Revision: 252442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135034.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_4135034
loop_
_publ_author_name
'Vasquez, Alena M.'
'Gurak, John A.'
'Joe, Candice'
'Cherney, Emily C.'
'Engle, Keary M.'
_publ_section_title
;
 Catalytic α-Hydroarylation of Acrylates and Acrylamides via an
 Interrupted Hydrodehalogenation Reaction.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03040
_journal_year                    2020
_chemical_formula_moiety         'C42 H29 F6 I P2 Pd, C H2 Cl2'
_chemical_formula_sum            'C43 H31 Cl2 F6 I P2 Pd'
_chemical_formula_weight         1027.82
_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             2019-10-03
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9867(6)
_cell_length_b                   11.4710(5)
_cell_length_c                   24.2026(10)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.393
_cell_measurement_theta_min      2.263
_cell_volume                     4030.6(3)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.8922. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0239
_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)+(0.0209P)²+1.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7007
_reflns_number_total             7932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03040_si_002.cif
_cod_data_source_block           engle213
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4135034
_shelx_shelxl_version_number     2016/6
_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   0.929
_shelx_estimated_absorpt_t_min   0.785
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1-C43 \\sim Cl1A-C43
 with sigma of 0.02
 Cl2-C43 \\sim Cl2A-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) = Uanis(Cl1)
Uanis(Cl2) = Uanis(Cl2A)
4. Others
 Sof(H43C)=Sof(H43D)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(H43A)=Sof(H43B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C43(H43C,H43D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.41420(2) 0.36062(2) 0.24022(2) 0.01457(5) Uani 1 1 d . . . . .
Pd1 Pd 0.27841(2) 0.50521(2) 0.25429(2) 0.01014(5) Uani 1 1 d . . . . .
P1 P 0.32641(4) 0.48987(5) 0.35270(2) 0.01114(12) Uani 1 1 d . . . . .
P2 P 0.22707(4) 0.54076(5) 0.15676(2) 0.01091(12) Uani 1 1 d . . . . .
F1 F 0.72905(9) 0.55932(13) 0.43969(6) 0.0249(3) Uani 1 1 d . . . . .
F2 F 0.19507(12) 0.04728(13) 0.43081(7) 0.0380(4) Uani 1 1 d . . . . .
F3 F 0.17392(11) 0.84031(12) 0.48504(6) 0.0282(4) Uani 1 1 d . . . . .
F4 F -0.01180(10) 0.95646(12) 0.09319(6) 0.0250(3) Uani 1 1 d . . . . .
F5 F 0.04477(10) 0.14047(12) 0.02037(6) 0.0242(3) Uani 1 1 d . . . . .
F6 F 0.54936(10) 0.62250(14) 0.06089(6) 0.0315(4) Uani 1 1 d . . . . .
C1 C 0.45084(16) 0.5036(2) 0.37980(9) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.50231(16) 0.4367(2) 0.42444(9) 0.0146(5) Uani 1 1 d . . . . .
H2 H 0.472694 0.378776 0.441583 0.018 Uiso 1 1 calc R . . . .
C3 C 0.59669(17) 0.4541(2) 0.44418(10) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.632292 0.407563 0.474117 0.022 Uiso 1 1 calc R . . . .
C4 C 0.63704(16) 0.5399(2) 0.41936(10) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.58908(16) 0.6087(2) 0.37525(10) 0.0183(5) Uani 1 1 d . . . . .
H5 H 0.619162 0.667982 0.359247 0.022 Uiso 1 1 calc R . . . .
C6 C 0.49547(16) 0.5884(2) 0.35500(10) 0.0160(5) Uani 1 1 d . . . . .
H6 H 0.461116 0.632886 0.323798 0.019 Uiso 1 1 calc R . . . .
C7 C 0.29149(16) 0.3518(2) 0.37796(10) 0.0145(5) Uani 1 1 d . . . . .
C8 C 0.25576(16) 0.2642(2) 0.33880(10) 0.0165(5) Uani 1 1 d . . . . .
H8 H 0.253487 0.275482 0.299586 0.020 Uiso 1 1 calc R . . . .
C9 C 0.22347(17) 0.1608(2) 0.35637(11) 0.0218(6) Uani 1 1 d . . . . .
H9 H 0.199135 0.100942 0.329753 0.026 Uiso 1 1 calc R . . . .
C10 C 0.22773(18) 0.1473(2) 0.41368(12) 0.0236(6) Uani 1 1 d . . . . .
C11 C 0.26160(17) 0.2316(2) 0.45344(11) 0.0229(6) Uani 1 1 d . . . . .
H11 H 0.262968 0.219897 0.492499 0.028 Uiso 1 1 calc R . . . .
C12 C 0.29364(17) 0.3339(2) 0.43543(10) 0.0181(5) Uani 1 1 d . . . . .
H12 H 0.317567 0.393080 0.462494 0.022 Uiso 1 1 calc R . . . .
C13 C 0.28318(16) 0.5959(2) 0.39583(9) 0.0131(5) Uani 1 1 d . . . . .
C14 C 0.33041(17) 0.6996(2) 0.41415(9) 0.0161(5) Uani 1 1 d . . . . .
H14 H 0.388372 0.713561 0.406076 0.019 Uiso 1 1 calc R . . . .
C15 C 0.29368(18) 0.7822(2) 0.44388(10) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.325898 0.852586 0.456189 0.024 Uiso 1 1 calc R . . . .
C16 C 0.20984(18) 0.7608(2) 0.45530(10) 0.0193(5) Uani 1 1 d . . . . .
C17 C 0.16100(18) 0.6603(2) 0.43804(10) 0.0198(5) Uani 1 1 d . . . . .
H17 H 0.103365 0.646994 0.446678 0.024 Uiso 1 1 calc R . . . .
C18 C 0.19783(16) 0.5789(2) 0.40777(10) 0.0167(5) Uani 1 1 d . . . . .
H18 H 0.164133 0.509811 0.394824 0.020 Uiso 1 1 calc R . . . .
C19 C 0.15328(15) 0.66714(19) 0.13284(9) 0.0119(5) Uani 1 1 d . . . . .
C20 C 0.06446(16) 0.6673(2) 0.14139(10) 0.0169(5) Uani 1 1 d . . . . .
H20 H 0.042253 0.600022 0.156591 0.020 Uiso 1 1 calc R . . . .
C21 C 0.00817(16) 0.7649(2) 0.12790(10) 0.0179(5) Uani 1 1 d . . . . .
H21 H -0.052072 0.765568 0.133964 0.022 Uiso 1 1 calc R . . . .
C22 C 0.04224(17) 0.8603(2) 0.10556(10) 0.0170(5) Uani 1 1 d . . . . .
C23 C 0.12750(17) 0.8626(2) 0.09487(10) 0.0186(5) Uani 1 1 d . . . . .
H23 H 0.148009 0.929223 0.078204 0.022 Uiso 1 1 calc R . . . .
C24 C 0.18348(16) 0.7652(2) 0.10894(10) 0.0165(5) Uani 1 1 d . . . . .
H24 H 0.243258 0.765494 0.102161 0.020 Uiso 1 1 calc R . . . .
C25 C 0.16356(15) 0.4207(2) 0.11597(9) 0.0122(5) Uani 1 1 d . . . . .
C26 C 0.11337(16) 0.4367(2) 0.05951(10) 0.0161(5) Uani 1 1 d . . . . .
H26 H 0.107362 0.512591 0.043242 0.019 Uiso 1 1 calc R . . . .
C27 C 0.07235(17) 0.3423(2) 0.02717(10) 0.0183(5) Uani 1 1 d . . . . .
H27 H 0.037998 0.352429 -0.011172 0.022 Uiso 1 1 calc R . . . .
C28 C 0.08271(16) 0.2335(2) 0.05209(10) 0.0175(5) Uani 1 1 d . . . . .
C29 C 0.12963(16) 0.2150(2) 0.10778(10) 0.0175(5) Uani 1 1 d . . . . .
H29 H 0.133650 0.139198 0.124052 0.021 Uiso 1 1 calc R . . . .
C30 C 0.17106(16) 0.3099(2) 0.13971(10) 0.0152(5) Uani 1 1 d . . . . .
H30 H 0.204814 0.298873 0.178116 0.018 Uiso 1 1 calc R . . . .
C31 C 0.32464(15) 0.5641(2) 0.12583(9) 0.0126(5) Uani 1 1 d . . . . .
C32 C 0.39180(16) 0.6453(2) 0.15119(10) 0.0140(5) Uani 1 1 d . . . . .
H32 H 0.385812 0.686514 0.184119 0.017 Uiso 1 1 calc R . . . .
C33 C 0.46678(16) 0.6665(2) 0.12908(10) 0.0166(5) Uani 1 1 d . . . . .
H33 H 0.511152 0.724004 0.145357 0.020 Uiso 1 1 calc R . . . .
C34 C 0.47532(16) 0.6018(2) 0.08270(10) 0.0193(5) Uani 1 1 d . . . . .
C35 C 0.41288(17) 0.5185(2) 0.05746(10) 0.0200(5) Uani 1 1 d . . . . .
H35 H 0.421493 0.474381 0.025954 0.024 Uiso 1 1 calc R . . . .
C36 C 0.33645(17) 0.5004(2) 0.07937(10) 0.0169(5) Uani 1 1 d . . . . .
H36 H 0.291807 0.443803 0.062326 0.020 Uiso 1 1 calc R . . . .
C37 C 0.16622(16) 0.5876(2) 0.26678(9) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.08950(16) 0.5205(2) 0.26832(10) 0.0185(5) Uani 1 1 d . . . . .
H38 H 0.091010 0.438387 0.263387 0.022 Uiso 1 1 calc R . . . .
C39 C 0.01031(18) 0.5735(3) 0.27711(11) 0.0273(6) Uani 1 1 d . . . . .
H39 H -0.042048 0.527433 0.277828 0.033 Uiso 1 1 calc R . . . .
C40 C 0.00765(19) 0.6923(3) 0.28475(11) 0.0335(7) Uani 1 1 d . . . . .
H40 H -0.046372 0.728197 0.290616 0.040 Uiso 1 1 calc R . . . .
C41 C 0.08402(19) 0.7588(2) 0.28382(11) 0.0286(6) Uani 1 1 d . . . . .
H41 H 0.082556 0.840672 0.289542 0.034 Uiso 1 1 calc R . . . .
C42 C 0.16319(17) 0.7072(2) 0.27460(10) 0.0189(5) Uani 1 1 d . . . . .
H42 H 0.215129 0.753947 0.273654 0.023 Uiso 1 1 calc R . . . .
C43 C 0.36275(18) 1.0182(2) 0.26940(11) 0.0258(6) Uani 1 1 d D . . . .
H43A H 0.410268 0.992026 0.250112 0.031 Uiso 0.720(15) 1 calc R . P A 1
H43B H 0.378605 1.098308 0.283673 0.031 Uiso 0.720(15) 1 calc R . P A 1
H43C H 0.357427 1.096392 0.285571 0.031 Uiso 0.280(15) 1 calc R . P A 2
H43D H 0.420348 1.014930 0.256411 0.031 Uiso 0.280(15) 1 calc R . P A 2
Cl1 Cl 0.3638(5) 0.9253(5) 0.3276(2) 0.0272(6) Uani 0.720(15) 1 d D . P A 1
Cl2 Cl 0.2536(3) 1.0198(5) 0.21925(14) 0.0367(8) Uani 0.720(15) 1 d D . P A 1
Cl1A Cl 0.3622(14) 0.9089(11) 0.3205(5) 0.0272(6) Uani 0.280(15) 1 d D . P A 2
Cl2A Cl 0.2675(5) 0.9890(8) 0.2130(3) 0.0367(8) Uani 0.280(15) 1 d D . P A 2
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'
I I -0.4742 1.8119 '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_
_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 I1 91.800(16) . . ?
P1 Pd1 P2 174.10(2) . . ?
P2 Pd1 I1 92.824(16) . . ?
C37 Pd1 I1 170.22(7) . . ?
C37 Pd1 P1 86.52(6) . . ?
C37 Pd1 P2 89.53(6) . . ?
C1 P1 Pd1 113.08(8) . . ?
C7 P1 Pd1 111.68(8) . . ?
C7 P1 C1 107.93(11) . . ?
C7 P1 C13 102.43(11) . . ?
C13 P1 Pd1 118.30(7) . . ?
C13 P1 C1 102.33(10) . . ?
C19 P2 Pd1 118.77(7) . . ?
C25 P2 Pd1 114.45(8) . . ?
C25 P2 C19 103.56(10) . . ?
C25 P2 C31 104.70(10) . . ?
C31 P2 Pd1 110.20(7) . . ?
C31 P2 C19 103.75(10) . . ?
C2 C1 P1 123.50(18) . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 P1 117.47(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3 120.8 . . ?
F1 C4 C3 118.5(2) . . ?
F1 C4 C5 118.2(2) . . ?
C3 C4 C5 123.3(2) . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.7(2) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 P1 119.52(18) . . ?
C8 C7 C12 118.7(2) . . ?
C12 C7 P1 121.63(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 121.0 . . ?
F2 C10 C9 118.2(2) . . ?
F2 C10 C11 118.9(2) . . ?
C11 C10 C9 122.9(2) . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 121.67(18) . . ?
C18 C13 P1 120.05(18) . . ?
C18 C13 C14 118.1(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.5 . . ?
F3 C16 C15 119.4(2) . . ?
F3 C16 C17 118.4(2) . . ?
C17 C16 C15 122.3(2) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(2) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 P2 118.56(17) . . ?
C24 C19 P2 122.63(18) . . ?
C24 C19 C20 118.7(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 H21 121.0 . . ?
F4 C22 C21 118.3(2) . . ?
F4 C22 C23 118.6(2) . . ?
C23 C22 C21 123.1(2) . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(2) . . ?
C24 C23 H23 120.8 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 P2 120.83(18) . . ?
C30 C25 P2 119.40(17) . . ?
C30 C25 C26 119.6(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 H27 120.8 . . ?
F5 C28 C27 118.7(2) . . ?
F5 C28 C29 118.4(2) . . ?
C29 C28 C27 123.0(2) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.3(2) . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 120.6(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 118.83(17) . . ?
C36 C31 P2 122.16(18) . . ?
C36 C31 C32 118.9(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 121.0 . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 H33 121.0 . . ?
F6 C34 C33 118.1(2) . . ?
F6 C34 C35 118.7(2) . . ?
C35 C34 C33 123.2(2) . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 118.0(2) . . ?
C36 C35 H35 121.0 . . ?
C31 C36 C35 120.8(2) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 Pd1 118.05(18) . . ?
C42 C37 Pd1 122.73(18) . . ?
C42 C37 C38 119.2(2) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.0(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
H43A C43 H43B 107.9 . . ?
H43C C43 H43D 108.8 . . ?
Cl1 C43 H43A 109.2 . . ?
Cl1 C43 H43B 109.2 . . ?
Cl1 C43 Cl2 112.1(3) . . ?
Cl2 C43 H43A 109.2 . . ?
Cl2 C43 H43B 109.2 . . ?
Cl1A C43 H43C 110.6 . . ?
Cl1A C43 H43D 110.6 . . ?
Cl2A C43 H43C 110.6 . . ?
Cl2A C43 H43D 110.6 . . ?
Cl2A C43 Cl1A 105.5(6) . . ?
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
I1 Pd1 2.7114(2) . ?
Pd1 P1 2.3175(6) . ?
Pd1 P2 2.3302(6) . ?
Pd1 C37 2.016(2) . ?
P1 C1 1.824(2) . ?
P1 C7 1.821(2) . ?
P1 C13 1.823(2) . ?
P2 C19 1.828(2) . ?
P2 C25 1.820(2) . ?
P2 C31 1.820(2) . ?
F1 C4 1.363(3) . ?
F2 C10 1.352(3) . ?
F3 C16 1.354(3) . ?
F4 C22 1.357(3) . ?
F5 C28 1.355(3) . ?
F6 C34 1.363(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(4) . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 C12 1.399(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 C11 1.370(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 C17 1.374(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(3) . ?
C22 C23 1.365(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 C35 1.371(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C42 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 Cl1 1.762(5) . ?
C43 Cl2 1.779(4) . ?
C43 Cl1A 1.762(12) . ?
C43 Cl2A 1.746(8) . ?
