#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:19:45 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128199.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_7128199
loop_
_publ_author_name
'Kameo, Hajime'
'Mushiake, Akihiro'
'Isasa, Tomohito'
'Matsuzaka, Hiroyuki'
'Bourissou, Didier'
_publ_section_title
;
 Pd/Ni-Catalyzed Germa-Suzuki coupling via dual Ge-F bond
 activation.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5004
_journal_page_last               5007
_journal_paper_doi               10.1039/d1cc01392k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H33 Cl Ge P2 Pd'
_chemical_formula_sum            'C42 H33 Cl Ge P2 Pd'
_chemical_formula_weight         814.06
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_date             2019-6-21
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.191(2)
_cell_length_b                   18.595(4)
_cell_length_c                   21.171(5)
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.2172
_cell_volume                     3611.1(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9841
	          2theta: 25.0009
scan:
	Number of images: 190
	           Slice: -15.0000 - 42.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 54.9841
	          2theta: 25.0009

;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.606
_diffrn_source_current           150.0000
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 150(2) K'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF / n-Octane'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0407
_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)+(0.0367P)²+2.6318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                7392
_reflns_number_total             8251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01392k2.cif
_cod_data_source_block           GePdCl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7128196--7128199.cif.
;
_cod_original_cell_volume        3610.9(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128199
_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.
;
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.793
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65708(2) 0.06940(2) 0.24436(2) 0.03435(7) Uani 1 1 d . . . . .
Cl1 Cl 0.57951(10) 0.19370(4) 0.24097(4) 0.0533(2) Uani 1 1 d . . . . .
Ge1 Ge 0.69425(4) -0.05593(2) 0.24187(2) 0.03535(9) Uani 1 1 d . . . . .
C1 C 0.5175(4) -0.11137(16) 0.21820(14) 0.0427(7) Uani 1 1 d . . . . .
C2 C 0.3813(4) -0.0819(2) 0.2202(2) 0.0658(11) Uani 1 1 d . . . . .
H2A H 0.372157 -0.032354 0.229975 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2559(5) -0.1231(3) 0.2082(2) 0.0815(14) Uani 1 1 d . . . . .
H3A H 0.162358 -0.101708 0.210159 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2682(5) -0.1946(2) 0.1935(2) 0.0743(13) Uani 1 1 d . . . . .
H4A H 0.183295 -0.223300 0.186130 0.089 Uiso 1 1 calc R U . . .
C5 C 0.4022(5) -0.2241(2) 0.1896(2) 0.0681(11) Uani 1 1 d . . . . .
H5A H 0.410560 -0.273263 0.178260 0.082 Uiso 1 1 calc R U . . .
C6 C 0.5267(4) -0.18350(18) 0.20180(19) 0.0580(9) Uani 1 1 d . . . . .
H6A H 0.619610 -0.205176 0.198961 0.070 Uiso 1 1 calc R U . . .
P1 P 0.60431(9) 0.04448(4) 0.34662(4) 0.03522(17) Uani 1 1 d . . . . .
C7 C 0.7536(3) -0.08214(15) 0.32997(14) 0.0370(6) Uani 1 1 d . . . . .
C8 C 0.8333(4) -0.14293(16) 0.34950(16) 0.0466(8) Uani 1 1 d . . . . .
H8A H 0.865872 -0.175738 0.319020 0.056 Uiso 1 1 calc R U . . .
C9 C 0.8649(4) -0.15538(19) 0.41344(18) 0.0594(10) Uani 1 1 d . . . . .
H9A H 0.919710 -0.196660 0.426582 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8180(5) -0.1089(2) 0.45770(17) 0.0599(10) Uani 1 1 d . . . . .
H10A H 0.840661 -0.118095 0.501356 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7379(4) -0.04850(18) 0.43971(16) 0.0494(8) Uani 1 1 d . . . . .
H11A H 0.705402 -0.016358 0.470734 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7053(3) -0.03526(15) 0.37529(14) 0.0377(6) Uani 1 1 d . . . . .
C13 C 0.4131(3) 0.02709(16) 0.35819(15) 0.0411(7) Uani 1 1 d . . . . .
C14 C 0.3655(4) -0.03170(19) 0.39110(18) 0.0539(9) Uani 1 1 d . . . . .
H14A H 0.434293 -0.064340 0.410430 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2179(4) -0.0431(2) 0.3959(2) 0.0700(12) Uani 1 1 d . . . . .
H15A H 0.185729 -0.083450 0.418796 0.084 Uiso 1 1 calc R U . . .
C16 C 0.1187(5) 0.0030(2) 0.3683(2) 0.0728(12) Uani 1 1 d . . . . .
H16A H 0.017613 -0.004412 0.372888 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1641(4) 0.0606(2) 0.3334(2) 0.0721(12) Uani 1 1 d . . . . .
H17A H 0.094133 0.091592 0.312721 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3111(4) 0.07321(18) 0.3286(2) 0.0569(9) Uani 1 1 d . . . . .
H18A H 0.342365 0.113270 0.305114 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6559(4) 0.11404(16) 0.40425(15) 0.0424(7) Uani 1 1 d . . . . .
C20 C 0.7899(4) 0.14739(19) 0.4003(2) 0.0601(10) Uani 1 1 d . . . . .
H20A H 0.849937 0.135225 0.366998 0.072 Uiso 1 1 calc R U . . .
C21 C 0.8365(5) 0.1981(2) 0.4446(2) 0.0742(12) Uani 1 1 d . . . . .
H21A H 0.929492 0.219938 0.442099 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7507(6) 0.2172(2) 0.4917(2) 0.0739(13) Uani 1 1 d . . . . .
H22A H 0.783369 0.252377 0.521916 0.089 Uiso 1 1 calc R U . . .
C23 C 0.6162(6) 0.1855(2) 0.49572(18) 0.0713(12) Uani 1 1 d . . . . .
H23A H 0.555843 0.199175 0.528486 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5689(5) 0.13388(18) 0.45216(16) 0.0563(9) Uani 1 1 d . . . . .
H24A H 0.476219 0.111981 0.455200 0.068 Uiso 1 1 calc R U . . .
P2 P 0.76713(9) 0.06668(4) 0.15034(4) 0.04080(19) Uani 1 1 d . . . . .
C25 C 0.8250(3) -0.07707(15) 0.17459(15) 0.0395(7) Uani 1 1 d . . . . .
C26 C 0.8812(3) -0.14504(16) 0.16100(17) 0.0461(8) Uani 1 1 d . . . . .
H26A H 0.876071 -0.182960 0.190846 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9438(4) -0.15704(19) 0.10437(19) 0.0575(9) Uani 1 1 d . . . . .
H27A H 0.980383 -0.203449 0.095299 0.069 Uiso 1 1 calc R U . . .
C28 C 0.9538(5) -0.1029(2) 0.0612(2) 0.0668(11) Uani 1 1 d . . . . .
H28A H 0.995772 -0.111933 0.022077 0.080 Uiso 1 1 calc R U . . .
C29 C 0.9030(5) -0.0349(2) 0.07439(18) 0.0604(10) Uani 1 1 d . . . . .
H29A H 0.911594 0.003024 0.044757 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8390(4) -0.02201(17) 0.13133(15) 0.0440(7) Uani 1 1 d . . . . .
C31 C 0.9256(4) 0.12587(18) 0.15128(16) 0.0488(8) Uani 1 1 d . . . . .
C32 C 1.0665(4) 0.0993(2) 0.1584(2) 0.0655(10) Uani 1 1 d . . . . .
H32A H 1.082969 0.048909 0.161174 0.079 Uiso 1 1 calc R U . . .
C33 C 1.1833(5) 0.1467(3) 0.1616(2) 0.0855(14) Uani 1 1 d . . . . .
H33A H 1.279876 0.128401 0.166315 0.103 Uiso 1 1 calc R U . . .
C34 C 1.1611(6) 0.2194(3) 0.1579(2) 0.0843(15) Uani 1 1 d . . . . .
H34A H 1.241921 0.251351 0.159757 0.101 Uiso 1 1 calc R U . . .
C35 C 1.0207(6) 0.2462(2) 0.1514(2) 0.0778(13) Uani 1 1 d . . . . .
H35A H 1.004931 0.296608 0.149066 0.093 Uiso 1 1 calc R U . . .
C36 C 0.9037(5) 0.19980(19) 0.14839(19) 0.0639(10) Uani 1 1 d . . . . .
H36A H 0.807348 0.218466 0.144299 0.077 Uiso 1 1 calc R U . . .
C37 C 0.6512(4) 0.09121(18) 0.08081(15) 0.0490(8) Uani 1 1 d . . . . .
C38 C 0.5078(5) 0.0702(2) 0.0802(2) 0.0644(10) Uani 1 1 d . . . . .
H38A H 0.472531 0.047260 0.116262 0.077 Uiso 1 1 calc R U . . .
C39 C 0.4145(6) 0.0822(3) 0.0275(2) 0.0870(15) Uani 1 1 d . . . . .
H39A H 0.315677 0.067095 0.027312 0.104 Uiso 1 1 calc R U . . .
C40 C 0.4637(6) 0.1154(3) -0.0240(2) 0.0841(15) Uani 1 1 d . . . . .
H40A H 0.399190 0.123442 -0.060179 0.101 Uiso 1 1 calc R U . . .
C41 C 0.6040(7) 0.1372(3) -0.0244(2) 0.0909(17) Uani 1 1 d . . . . .
H41A H 0.637632 0.160123 -0.060845 0.109 Uiso 1 1 calc R U . . .
C42 C 0.7002(5) 0.1263(2) 0.02892(19) 0.0742(12) Uani 1 1 d . . . . .
H42A H 0.797974 0.142831 0.029193 0.089 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
Ge Ge 0.1547 1.8001 '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
P2 Pd1 P1 161.21(3) . . ?
P2 Pd1 Ge1 83.46(2) . . ?
P1 Pd1 Ge1 82.02(2) . . ?
P2 Pd1 Cl1 98.10(3) . . ?
P1 Pd1 Cl1 98.13(3) . . ?
Ge1 Pd1 Cl1 170.88(3) . . ?
C25 Ge1 C1 104.16(13) . . ?
C25 Ge1 C7 119.48(13) . . ?
C1 Ge1 C7 106.68(12) . . ?
C25 Ge1 Pd1 108.11(9) . . ?
C1 Ge1 Pd1 113.99(9) . . ?
C7 Ge1 Pd1 104.79(8) . . ?
C2 C1 C6 117.6(3) . . ?
C2 C1 Ge1 121.7(3) . . ?
C6 C1 Ge1 120.6(3) . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C13 P1 C19 104.42(15) . . ?
C13 P1 C12 106.55(14) . . ?
C19 P1 C12 104.36(14) . . ?
C13 P1 Pd1 115.24(11) . . ?
C19 P1 Pd1 115.29(10) . . ?
C12 P1 Pd1 110.06(10) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 Ge1 114.6(2) . . ?
C8 C7 Ge1 126.1(2) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C7 C12 C11 120.3(3) . . ?
C7 C12 P1 117.1(2) . . ?
C11 C12 P1 122.6(2) . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 P1 123.2(3) . . ?
C18 C13 P1 117.4(2) . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18A 120.1 . . ?
C13 C18 H18A 120.1 . . ?
C24 C19 C20 118.8(3) . . ?
C24 C19 P1 123.0(3) . . ?
C20 C19 P1 118.2(3) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 120.2(4) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C37 P2 C31 106.48(16) . . ?
C37 P2 C30 104.41(15) . . ?
C31 P2 C30 104.31(16) . . ?
C37 P2 Pd1 115.44(12) . . ?
C31 P2 Pd1 111.92(12) . . ?
C30 P2 Pd1 113.35(11) . . ?
C30 C25 C26 118.7(3) . . ?
C30 C25 Ge1 114.8(2) . . ?
C26 C25 Ge1 125.5(2) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C25 C30 C29 120.4(3) . . ?
C25 C30 P2 118.1(2) . . ?
C29 C30 P2 121.5(3) . . ?
C32 C31 C36 119.3(4) . . ?
C32 C31 P2 121.7(3) . . ?
C36 C31 P2 118.9(3) . . ?
C31 C32 C33 119.6(4) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.5(4) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C38 C37 C42 119.2(4) . . ?
C38 C37 P2 116.7(3) . . ?
C42 C37 P2 124.1(3) . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C37 C42 C41 119.3(5) . . ?
C37 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2896(9) . ?
Pd1 P1 2.2955(9) . ?
Pd1 Ge1 2.3564(6) . ?
Pd1 Cl1 2.4186(9) . ?
Ge1 C25 1.960(3) . ?
Ge1 C1 1.962(3) . ?
Ge1 C7 1.971(3) . ?
C1 C2 1.369(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.394(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.355(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
P1 C13 1.818(3) . ?
P1 C19 1.820(3) . ?
P1 C12 1.832(3) . ?
C7 C12 1.390(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.386(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.365(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(4) . ?
C11 H11A 0.9500 . ?
C13 C14 1.382(4) . ?
C13 C18 1.391(5) . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.357(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.381(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.379(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.358(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P2 C37 1.820(3) . ?
P2 C31 1.824(4) . ?
P2 C30 1.831(3) . ?
C25 C30 1.385(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.381(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.368(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(5) . ?
C29 H29A 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.387(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.370(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(6) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.374(5) . ?
C37 C42 1.377(5) . ?
C38 C39 1.382(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.356(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.352(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.404(6) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
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
C6 C1 C2 C3 2.0(6) . . . . ?
Ge1 C1 C2 C3 -174.8(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C3 C4 C5 C6 1.7(7) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
Ge1 C1 C6 C5 175.3(3) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
Ge1 C7 C8 C9 -178.7(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C8 C7 C12 C11 0.8(5) . . . . ?
Ge1 C7 C12 C11 178.9(2) . . . . ?
C8 C7 C12 P1 178.8(2) . . . . ?
Ge1 C7 C12 P1 -3.1(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C10 C11 C12 P1 -178.2(3) . . . . ?
C13 P1 C12 C7 103.9(2) . . . . ?
C19 P1 C12 C7 -145.9(2) . . . . ?
Pd1 P1 C12 C7 -21.7(3) . . . . ?
C13 P1 C12 C11 -78.1(3) . . . . ?
C19 P1 C12 C11 32.0(3) . . . . ?
Pd1 P1 C12 C11 156.3(3) . . . . ?
C19 P1 C13 C14 -101.8(3) . . . . ?
C12 P1 C13 C14 8.3(3) . . . . ?
Pd1 P1 C13 C14 130.7(3) . . . . ?
C19 P1 C13 C18 82.6(3) . . . . ?
C12 P1 C13 C18 -167.3(3) . . . . ?
Pd1 P1 C13 C18 -44.9(3) . . . . ?
C18 C13 C14 C15 -1.9(6) . . . . ?
P1 C13 C14 C15 -177.5(3) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C17 1.9(7) . . . . ?
C15 C16 C17 C18 -2.5(8) . . . . ?
C16 C17 C18 C13 0.9(7) . . . . ?
C14 C13 C18 C17 1.2(6) . . . . ?
P1 C13 C18 C17 177.1(3) . . . . ?
C13 P1 C19 C24 11.6(3) . . . . ?
C12 P1 C19 C24 -100.1(3) . . . . ?
Pd1 P1 C19 C24 139.1(3) . . . . ?
C13 P1 C19 C20 -169.7(3) . . . . ?
C12 P1 C19 C20 78.6(3) . . . . ?
Pd1 P1 C19 C20 -42.2(3) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
P1 C19 C20 C21 -177.1(3) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
P1 C19 C24 C23 177.9(3) . . . . ?
C22 C23 C24 C19 -0.3(6) . . . . ?
C30 C25 C26 C27 -2.5(5) . . . . ?
Ge1 C25 C26 C27 165.0(3) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C30 -1.2(6) . . . . ?
C26 C25 C30 C29 2.3(5) . . . . ?
Ge1 C25 C30 C29 -166.5(3) . . . . ?
C26 C25 C30 P2 -179.2(2) . . . . ?
Ge1 C25 C30 P2 12.0(3) . . . . ?
C28 C29 C30 C25 -0.5(6) . . . . ?
C28 C29 C30 P2 -178.9(3) . . . . ?
C37 P2 C30 C25 -128.2(3) . . . . ?
C31 P2 C30 C25 120.2(3) . . . . ?
Pd1 P2 C30 C25 -1.8(3) . . . . ?
C37 P2 C30 C29 50.2(3) . . . . ?
C31 P2 C30 C29 -61.4(3) . . . . ?
Pd1 P2 C30 C29 176.6(3) . . . . ?
C37 P2 C31 C32 -130.0(3) . . . . ?
C30 P2 C31 C32 -19.9(4) . . . . ?
Pd1 P2 C31 C32 103.0(3) . . . . ?
C37 P2 C31 C36 53.8(3) . . . . ?
C30 P2 C31 C36 163.9(3) . . . . ?
Pd1 P2 C31 C36 -73.2(3) . . . . ?
C36 C31 C32 C33 -1.0(6) . . . . ?
P2 C31 C32 C33 -177.3(3) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C32 C31 C36 C35 1.2(6) . . . . ?
P2 C31 C36 C35 177.5(3) . . . . ?
C31 P2 C37 C38 -160.7(3) . . . . ?
C30 P2 C37 C38 89.3(3) . . . . ?
Pd1 P2 C37 C38 -35.8(3) . . . . ?
C31 P2 C37 C42 22.1(4) . . . . ?
C30 P2 C37 C42 -87.9(4) . . . . ?
Pd1 P2 C37 C42 146.9(3) . . . . ?
C42 C37 C38 C39 1.8(6) . . . . ?
P2 C37 C38 C39 -175.5(3) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C39 C40 C41 -0.1(8) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C38 C37 C42 C41 -2.5(6) . . . . ?
P2 C37 C42 C41 174.7(3) . . . . ?
C40 C41 C42 C37 1.8(7) . . . . ?
