#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128198.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_7128198
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         'C60 H48 Ge P3 Pd, C24 H20 B'
_chemical_formula_sum            'C84 H68 B Ge P3 Pd'
_chemical_formula_weight         1360.09
_chemical_properties_physical    Air-sensitive
_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'
_audit_creation_date             2016-6-16
_audit_creation_method
'generated by ACTA instruction via SHELXL-2014/7'
_audit_update_record
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8930(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3098(6)
_cell_length_b                   15.2436(4)
_cell_length_c                   22.4220(7)
_cell_measurement_reflns_used    13217
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0463
_cell_volume                     6708.5(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.0823
	          2theta: 24.8821
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: 55.0823
	          2theta: 24.8821
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: 55.0823
	          2theta: 24.8821
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: 55.0823
	          2theta: 24.8821
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: 55.0823
	          2theta: 24.8821

;
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49797
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.061
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2800
_exptl_crystal_preparation
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF / Et2O'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0477
_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)+(0.0341P)²+0.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                12246
_reflns_number_total             15065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01392k2.cif
_cod_data_source_block           PdGermyl-BPh4
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128198
_shelx_shelxl_version_number     2014/7
_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   0.812
_shelx_estimated_absorpt_t_max   0.892
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
Pd1 Pd 0.78978(2) 0.20998(2) -0.00045(2) 0.02322(7) Uani 1 1 d . . . . .
Ge1 Ge 0.81952(2) 0.08169(2) 0.06323(2) 0.02531(8) Uani 1 1 d . . . . .
C1 C 0.81831(15) -0.01825(17) 0.00900(15) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.85547(19) -0.0159(2) -0.03472(17) 0.0469(9) Uani 1 1 d . . . . .
H2A H 0.8856 0.0317 -0.0350 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8494(3) -0.0819(3) -0.0780(2) 0.0727(14) Uani 1 1 d . . . . .
H3A H 0.8754 -0.0798 -0.1076 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8057(3) -0.1505(3) -0.0780(2) 0.0813(17) Uani 1 1 d . . . . .
H4A H 0.8010 -0.1953 -0.1083 0.098 Uiso 1 1 calc R U . . .
C5 C 0.7691(2) -0.1550(2) -0.0352(2) 0.0683(15) Uani 1 1 d . . . . .
H5A H 0.7395 -0.2033 -0.0352 0.082 Uiso 1 1 calc R U . . .
C6 C 0.77510(16) -0.08883(18) 0.00865(19) 0.0471(10) Uani 1 1 d . . . . .
H6A H 0.7494 -0.0920 0.0385 0.057 Uiso 1 1 calc R U . . .
P1 P 0.89988(4) 0.25237(4) 0.05141(4) 0.02604(17) Uani 1 1 d . . . . .
C7 C 0.91177(14) 0.09620(16) 0.11521(14) 0.0281(6) Uani 1 1 d . . . . .
C8 C 0.94534(14) 0.17412(16) 0.10924(14) 0.0279(6) Uani 1 1 d . . . . .
C9 C 1.01105(16) 0.18902(19) 0.14563(16) 0.0377(8) Uani 1 1 d . . . . .
H9A H 1.0336 0.2425 0.1418 0.045 Uiso 1 1 calc R U . . .
C10 C 1.04345(16) 0.1263(2) 0.18725(16) 0.0414(8) Uani 1 1 d . . . . .
H10A H 1.0876 0.1375 0.2131 0.050 Uiso 1 1 calc R U . . .
C11 C 1.01174(17) 0.0472(2) 0.19133(15) 0.0411(8) Uani 1 1 d . . . . .
H11A H 1.0351 0.0028 0.2184 0.049 Uiso 1 1 calc R U . . .
C12 C 0.94616(16) 0.03235(18) 0.15622(15) 0.0371(8) Uani 1 1 d . . . . .
H12A H 0.9243 -0.0217 0.1600 0.045 Uiso 1 1 calc R U . . .
C13 C 0.89284(16) 0.35138(16) 0.09531(14) 0.0310(7) Uani 1 1 d . . . . .
C14 C 0.94828(18) 0.40354(19) 0.12185(16) 0.0409(8) Uani 1 1 d . . . . .
H14A H 0.9922 0.3880 0.1177 0.049 Uiso 1 1 calc R U . . .
C15 C 0.9403(2) 0.4783(2) 0.15445(17) 0.0491(9) Uani 1 1 d . . . . .
H15A H 0.9788 0.5135 0.1728 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8772(2) 0.5017(2) 0.16031(17) 0.0566(11) Uani 1 1 d . . . . .
H16A H 0.8717 0.5537 0.1819 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8218(2) 0.4498(3) 0.1349(2) 0.0718(14) Uani 1 1 d . . . . .
H17A H 0.7781 0.4649 0.1398 0.086 Uiso 1 1 calc R U . . .
C18 C 0.83013(18) 0.3749(2) 0.10214(18) 0.0531(10) Uani 1 1 d . . . . .
H18A H 0.7916 0.3396 0.0842 0.064 Uiso 1 1 calc R U . . .
C19 C 0.96247(15) 0.28014(17) 0.00993(14) 0.0300(7) Uani 1 1 d . . . . .
C20 C 1.00673(16) 0.2165(2) -0.00220(16) 0.0378(8) Uani 1 1 d . . . . .
H20A H 1.0064 0.1590 0.0141 0.045 Uiso 1 1 calc R U . . .
C21 C 1.05117(18) 0.2366(2) -0.03788(18) 0.0506(9) Uani 1 1 d . . . . .
H21A H 1.0809 0.1929 -0.0462 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0522(2) 0.3201(3) -0.06133(19) 0.0632(12) Uani 1 1 d . . . . .
H22A H 1.0832 0.3344 -0.0852 0.076 Uiso 1 1 calc R U . . .
C23 C 1.0081(2) 0.3826(2) -0.0499(2) 0.0662(13) Uani 1 1 d . . . . .
H23A H 1.0080 0.4397 -0.0669 0.079 Uiso 1 1 calc R U . . .
C24 C 0.96416(19) 0.36362(19) -0.01438(17) 0.0478(9) Uani 1 1 d . . . . .
H24A H 0.9347 0.4079 -0.0063 0.057 Uiso 1 1 calc R U . . .
P2 P 0.68257(4) 0.16866(4) 0.00920(4) 0.02540(17) Uani 1 1 d . . . . .
C25 C 0.75075(14) 0.06965(16) 0.10934(14) 0.0275(6) Uani 1 1 d . . . . .
C26 C 0.68995(15) 0.11511(16) 0.08369(14) 0.0286(7) Uani 1 1 d . . . . .
C27 C 0.63788(16) 0.11460(19) 0.11431(15) 0.0359(7) Uani 1 1 d . . . . .
H27A H 0.5965 0.1449 0.0971 0.043 Uiso 1 1 calc R U . . .
C28 C 0.64660(17) 0.07031(19) 0.16924(15) 0.0375(8) Uani 1 1 d . . . . .
H28A H 0.6115 0.0714 0.1902 0.045 Uiso 1 1 calc R U . . .
C29 C 0.70586(17) 0.02427(18) 0.19430(15) 0.0366(8) Uani 1 1 d . . . . .
H29A H 0.7111 -0.0067 0.2320 0.044 Uiso 1 1 calc R U . . .
C30 C 0.75770(16) 0.02339(17) 0.16415(14) 0.0325(7) Uani 1 1 d . . . . .
H30A H 0.7982 -0.0090 0.1811 0.039 Uiso 1 1 calc R U . . .
C31 C 0.62664(15) 0.09528(16) -0.04557(14) 0.0284(7) Uani 1 1 d . . . . .
C32 C 0.65582(15) 0.04170(17) -0.08205(14) 0.0312(7) Uani 1 1 d . . . . .
H32A H 0.7028 0.0473 -0.0806 0.037 Uiso 1 1 calc R U . . .
C33 C 0.61567(18) -0.02032(17) -0.12068(15) 0.0402(8) Uani 1 1 d . . . . .
H33A H 0.6352 -0.0569 -0.1459 0.048 Uiso 1 1 calc R U . . .
C34 C 0.54807(17) -0.02832(18) -0.12225(16) 0.0411(9) Uani 1 1 d . . . . .
H34A H 0.5210 -0.0710 -0.1483 0.049 Uiso 1 1 calc R U . . .
C35 C 0.51886(16) 0.02501(18) -0.08635(16) 0.0393(8) Uani 1 1 d . . . . .
H35A H 0.4718 0.0195 -0.0882 0.047 Uiso 1 1 calc R U . . .
C36 C 0.55838(15) 0.08685(17) -0.04744(15) 0.0321(7) Uani 1 1 d . . . . .
H36A H 0.5386 0.1231 -0.0223 0.039 Uiso 1 1 calc R U . . .
C37 C 0.63525(14) 0.26880(16) 0.01414(15) 0.0297(7) Uani 1 1 d . . . . .
C38 C 0.65322(16) 0.31701(19) 0.06914(16) 0.0379(8) Uani 1 1 d . . . . .
H38A H 0.6844 0.2934 0.1045 0.045 Uiso 1 1 calc R U . . .
C39 C 0.62510(17) 0.3995(2) 0.07153(18) 0.0471(9) Uani 1 1 d . . . . .
H39A H 0.6379 0.4329 0.1085 0.057 Uiso 1 1 calc R U . . .
C40 C 0.57888(18) 0.4331(2) 0.02092(19) 0.0495(10) Uani 1 1 d . . . . .
H40A H 0.5604 0.4900 0.0229 0.059 Uiso 1 1 calc R U . . .
C41 C 0.55914(16) 0.38502(18) -0.03276(17) 0.0409(8) Uani 1 1 d . . . . .
H41A H 0.5261 0.4080 -0.0671 0.049 Uiso 1 1 calc R U . . .
C42 C 0.58749(15) 0.30288(17) -0.03673(15) 0.0324(7) Uani 1 1 d . . . . .
H42A H 0.5744 0.2701 -0.0740 0.039 Uiso 1 1 calc R U . . .
P3 P 0.76531(4) 0.31157(4) -0.08783(4) 0.02864(18) Uani 1 1 d . . . . .
C43 C 0.77919(16) 0.42755(17) -0.06854(15) 0.0319(7) Uani 1 1 d . . . . .
C44 C 0.8234(2) 0.4816(2) -0.08899(19) 0.0568(11) Uani 1 1 d . . . . .
H44A H 0.8492 0.4596 -0.1155 0.068 Uiso 1 1 calc R U . . .
C45 C 0.8292(3) 0.5685(2) -0.0700(2) 0.0755(14) Uani 1 1 d . . . . .
H45A H 0.8593 0.6061 -0.0842 0.091 Uiso 1 1 calc R U . . .
C46 C 0.7934(2) 0.6014(2) -0.0319(2) 0.0660(13) Uani 1 1 d . . . . .
H46A H 0.7991 0.6609 -0.0192 0.079 Uiso 1 1 calc R U . . .
C47 C 0.7492(2) 0.5489(2) -0.0118(2) 0.0613(12) Uani 1 1 d . . . . .
H47A H 0.7233 0.5719 0.0143 0.074 Uiso 1 1 calc R U . . .
C48 C 0.74247(18) 0.4612(2) -0.02999(18) 0.0470(9) Uani 1 1 d . . . . .
H48A H 0.7122 0.4242 -0.0156 0.056 Uiso 1 1 calc R U . . .
C49 C 0.81631(16) 0.28277(18) -0.14109(15) 0.0343(7) Uani 1 1 d . . . . .
C50 C 0.8083(2) 0.3245(3) -0.19739(19) 0.0665(13) Uani 1 1 d . . . . .
H50A H 0.7769 0.3716 -0.2082 0.080 Uiso 1 1 calc R U . . .
C51 C 0.8453(3) 0.2985(3) -0.2380(2) 0.0859(16) Uani 1 1 d . . . . .
H51A H 0.8392 0.3278 -0.2765 0.103 Uiso 1 1 calc R U . . .
C52 C 0.8914(2) 0.2299(3) -0.2231(2) 0.0702(13) Uani 1 1 d . . . . .
H52A H 0.9171 0.2122 -0.2509 0.084 Uiso 1 1 calc R U . . .
C53 C 0.8993(2) 0.1884(2) -0.16810(19) 0.0557(10) Uani 1 1 d . . . . .
H53A H 0.9308 0.1414 -0.1576 0.067 Uiso 1 1 calc R U . . .
C54 C 0.86225(17) 0.21346(18) -0.12744(16) 0.0392(8) Uani 1 1 d . . . . .
H54A H 0.8682 0.1829 -0.0895 0.047 Uiso 1 1 calc R U . . .
C55 C 0.67974(15) 0.31091(16) -0.13969(14) 0.0296(7) Uani 1 1 d . . . . .
C56 C 0.63895(16) 0.38471(17) -0.15716(15) 0.0356(8) Uani 1 1 d . . . . .
H56A H 0.6559 0.4413 -0.1434 0.043 Uiso 1 1 calc R U . . .
C57 C 0.57334(16) 0.37539(18) -0.19475(16) 0.0388(8) Uani 1 1 d . . . . .
H57A H 0.5455 0.4259 -0.2062 0.047 Uiso 1 1 calc R U . . .
C58 C 0.54788(17) 0.29388(19) -0.21571(17) 0.0421(8) Uani 1 1 d . . . . .
H58A H 0.5028 0.2882 -0.2412 0.050 Uiso 1 1 calc R U . . .
C59 C 0.58870(17) 0.22076(19) -0.19923(16) 0.0408(8) Uani 1 1 d . . . . .
H59A H 0.5718 0.1645 -0.2138 0.049 Uiso 1 1 calc R U . . .
C60 C 0.65399(16) 0.22922(17) -0.16168(15) 0.0342(7) Uani 1 1 d . . . . .
H60A H 0.6817 0.1785 -0.1507 0.041 Uiso 1 1 calc R U . . .
B1 B 0.68516(18) 0.7348(2) 0.19441(17) 0.0316(8) Uani 1 1 d . . . . .
C61 C 0.68810(16) 0.63032(18) 0.21309(15) 0.0350(7) Uani 1 1 d . . . . .
C62 C 0.74753(19) 0.5843(2) 0.23963(18) 0.0492(10) Uani 1 1 d . . . . .
H62A H 0.7898 0.6145 0.2474 0.059 Uiso 1 1 calc R U . . .
C63 C 0.7478(2) 0.4955(2) 0.2553(2) 0.0647(12) Uani 1 1 d . . . . .
H63A H 0.7896 0.4665 0.2733 0.078 Uiso 1 1 calc R U . . .
C64 C 0.6876(2) 0.4505(2) 0.2447(2) 0.0620(12) Uani 1 1 d . . . . .
H64A H 0.6874 0.3899 0.2544 0.074 Uiso 1 1 calc R U . . .
C65 C 0.6272(2) 0.4937(2) 0.21964(17) 0.0509(10) Uani 1 1 d . . . . .
H65A H 0.5851 0.4630 0.2125 0.061 Uiso 1 1 calc R U . . .
C66 C 0.62788(18) 0.58166(19) 0.20487(16) 0.0419(8) Uani 1 1 d . . . . .
H66A H 0.5856 0.6105 0.1884 0.050 Uiso 1 1 calc R U . . .
C67 C 0.64198(15) 0.78376(17) 0.23802(15) 0.0314(7) Uani 1 1 d . . . . .
C68 C 0.65440(17) 0.7619(2) 0.30059(16) 0.0424(8) Uani 1 1 d . . . . .
H68A H 0.6854 0.7156 0.3161 0.051 Uiso 1 1 calc R U . . .
C69 C 0.62379(19) 0.8045(2) 0.34105(18) 0.0503(9) Uani 1 1 d . . . . .
H69A H 0.6348 0.7882 0.3834 0.060 Uiso 1 1 calc R U . . .
C70 C 0.57717(18) 0.8709(2) 0.31965(18) 0.0478(9) Uani 1 1 d . . . . .
H70A H 0.5562 0.9011 0.3470 0.057 Uiso 1 1 calc R U . . .
C71 C 0.56175(17) 0.89241(19) 0.25826(17) 0.0419(8) Uani 1 1 d . . . . .
H71A H 0.5292 0.9370 0.2428 0.050 Uiso 1 1 calc R U . . .
C72 C 0.59326(15) 0.84964(17) 0.21841(15) 0.0338(7) Uani 1 1 d . . . . .
H72A H 0.5812 0.8658 0.1761 0.041 Uiso 1 1 calc R U . . .
C73 C 0.65072(15) 0.74863(17) 0.12049(15) 0.0304(7) Uani 1 1 d . . . . .
C74 C 0.62665(18) 0.68154(18) 0.07764(16) 0.0406(8) Uani 1 1 d . . . . .
H74A H 0.6306 0.6226 0.0918 0.049 Uiso 1 1 calc R U . . .
C75 C 0.59731(19) 0.6971(2) 0.01546(17) 0.0479(9) Uani 1 1 d . . . . .
H75A H 0.5821 0.6491 -0.0116 0.057 Uiso 1 1 calc R U . . .
C76 C 0.59011(17) 0.78116(19) -0.00731(16) 0.0404(8) Uani 1 1 d . . . . .
H76A H 0.5687 0.7921 -0.0496 0.048 Uiso 1 1 calc R U . . .
C77 C 0.61471(16) 0.84914(19) 0.03252(16) 0.0373(8) Uani 1 1 d . . . . .
H77A H 0.6114 0.9077 0.0176 0.045 Uiso 1 1 calc R U . . .
C78 C 0.64417(16) 0.83271(17) 0.09397(15) 0.0347(7) Uani 1 1 d . . . . .
H78A H 0.6611 0.8812 0.1200 0.042 Uiso 1 1 calc R U . . .
C79 C 0.76318(15) 0.77584(17) 0.21050(15) 0.0317(7) Uani 1 1 d . . . . .
C80 C 0.80562(18) 0.7606(2) 0.17104(17) 0.0455(9) Uani 1 1 d . . . . .
H80A H 0.7879 0.7281 0.1342 0.055 Uiso 1 1 calc R U . . .
C81 C 0.87249(18) 0.7908(2) 0.18340(19) 0.0493(9) Uani 1 1 d . . . . .
H81A H 0.8995 0.7781 0.1556 0.059 Uiso 1 1 calc R U . . .
C82 C 0.89927(17) 0.8390(2) 0.23568(18) 0.0441(9) Uani 1 1 d . . . . .
H82A H 0.9449 0.8597 0.2445 0.053 Uiso 1 1 calc R U . . .
C83 C 0.85935(17) 0.8568(2) 0.27501(17) 0.0439(9) Uani 1 1 d . . . . .
H83A H 0.8771 0.8909 0.3110 0.053 Uiso 1 1 calc R U . . .
C84 C 0.79284(16) 0.82527(18) 0.26251(16) 0.0373(8) Uani 1 1 d . . . . .
H84A H 0.7665 0.8381 0.2909 0.045 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'
B B 0.0013 0.0007 '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'
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 145.93(3) . . ?
P2 Pd1 Ge1 79.81(2) . . ?
P1 Pd1 Ge1 82.356(19) . . ?
P2 Pd1 P3 104.08(3) . . ?
P1 Pd1 P3 101.27(3) . . ?
Ge1 Pd1 P3 163.46(2) . . ?
C1 Ge1 C25 111.24(12) . . ?
C1 Ge1 C7 108.57(12) . . ?
C25 Ge1 C7 113.81(13) . . ?
C1 Ge1 Pd1 107.75(9) . . ?
C25 Ge1 Pd1 106.66(8) . . ?
C7 Ge1 Pd1 108.60(8) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 Ge1 120.1(2) . . ?
C6 C1 Ge1 121.1(3) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C19 P1 C13 104.26(13) . . ?
C19 P1 C8 102.94(13) . . ?
C13 P1 C8 104.59(13) . . ?
C19 P1 Pd1 121.31(10) . . ?
C13 P1 Pd1 107.45(10) . . ?
C8 P1 Pd1 114.70(9) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 Ge1 117.3(2) . . ?
C12 C7 Ge1 123.8(2) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 P1 122.9(2) . . ?
C7 C8 P1 117.0(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 P1 118.7(2) . . ?
C14 C13 P1 122.6(3) . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C13 C18 C17 121.2(3) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C24 C19 C20 118.6(3) . . ?
C24 C19 P1 120.6(2) . . ?
C20 C19 P1 120.7(2) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C37 P2 C31 107.90(13) . . ?
C37 P2 C26 103.81(14) . . ?
C31 P2 C26 103.39(12) . . ?
C37 P2 Pd1 107.42(9) . . ?
C31 P2 Pd1 122.55(10) . . ?
C26 P2 Pd1 110.25(10) . . ?
C30 C25 C26 119.4(3) . . ?
C30 C25 Ge1 126.3(2) . . ?
C26 C25 Ge1 114.3(2) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 P2 123.7(2) . . ?
C25 C26 P2 116.8(2) . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30A 119.8 . . ?
C25 C30 H30A 119.8 . . ?
C36 C31 C32 120.2(3) . . ?
C36 C31 P2 121.5(2) . . ?
C32 C31 P2 118.0(2) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32A 120.2 . . ?
C33 C32 H32A 120.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 119.6(3) . . ?
C31 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C42 C37 C38 119.6(3) . . ?
C42 C37 P2 122.0(2) . . ?
C38 C37 P2 118.1(2) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 120.2(3) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42A 120.1 . . ?
C37 C42 H42A 120.1 . . ?
C49 P3 C43 108.01(14) . . ?
C49 P3 C55 100.91(14) . . ?
C43 P3 C55 102.71(13) . . ?
C49 P3 Pd1 109.84(9) . . ?
C43 P3 Pd1 115.87(11) . . ?
C55 P3 Pd1 118.09(10) . . ?
C48 C43 C44 119.3(3) . . ?
C48 C43 P3 115.7(2) . . ?
C44 C43 P3 125.0(3) . . ?
C43 C44 C45 118.7(4) . . ?
C43 C44 H44A 120.7 . . ?
C45 C44 H44A 120.7 . . ?
C46 C45 C44 122.0(4) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 119.0 . . ?
C45 C46 C47 119.9(3) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C48 119.3(4) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C43 C48 C47 120.8(3) . . ?
C43 C48 H48A 119.6 . . ?
C47 C48 H48A 119.6 . . ?
C50 C49 C54 117.7(3) . . ?
C50 C49 P3 122.2(2) . . ?
C54 C49 P3 120.0(3) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C53 C52 C51 119.1(4) . . ?
C53 C52 H52A 120.4 . . ?
C51 C52 H52A 120.4 . . ?
C52 C53 C54 121.0(3) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C53 C54 C49 121.0(3) . . ?
C53 C54 H54A 119.5 . . ?
C49 C54 H54A 119.5 . . ?
C60 C55 C56 118.8(3) . . ?
C60 C55 P3 116.1(2) . . ?
C56 C55 P3 125.1(2) . . ?
C57 C56 C55 119.8(3) . . ?
C57 C56 H56A 120.1 . . ?
C55 C56 H56A 120.1 . . ?
C58 C57 C56 121.0(3) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C59 119.2(3) . . ?
C57 C58 H58A 120.4 . . ?
C59 C58 H58A 120.4 . . ?
C58 C59 C60 120.2(3) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C59 C60 C55 120.9(3) . . ?
C59 C60 H60A 119.5 . . ?
C55 C60 H60A 119.5 . . ?
C73 B1 C61 111.1(2) . . ?
C73 B1 C67 112.8(2) . . ?
C61 B1 C67 106.1(3) . . ?
C73 B1 C79 107.9(3) . . ?
C61 B1 C79 109.9(2) . . ?
C67 B1 C79 109.0(2) . . ?
C62 C61 C66 114.9(3) . . ?
C62 C61 B1 124.6(3) . . ?
C66 C61 B1 120.4(3) . . ?
C61 C62 C63 122.9(3) . . ?
C61 C62 H62A 118.6 . . ?
C63 C62 H62A 118.6 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C63 C64 C65 119.6(3) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C64 C65 C66 119.9(3) . . ?
C64 C65 H65A 120.1 . . ?
C66 C65 H65A 120.1 . . ?
C65 C66 C61 123.0(3) . . ?
C65 C66 H66A 118.5 . . ?
C61 C66 H66A 118.5 . . ?
C72 C67 C68 114.6(3) . . ?
C72 C67 B1 125.4(3) . . ?
C68 C67 B1 120.0(3) . . ?
C69 C68 C67 123.3(3) . . ?
C69 C68 H68A 118.4 . . ?
C67 C68 H68A 118.4 . . ?
C70 C69 C68 119.8(4) . . ?
C70 C69 H69A 120.1 . . ?
C68 C69 H69A 120.1 . . ?
C71 C70 C69 118.8(3) . . ?
C71 C70 H70A 120.6 . . ?
C69 C70 H70A 120.6 . . ?
C70 C71 C72 120.7(3) . . ?
C70 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C71 C72 C67 122.7(3) . . ?
C71 C72 H72A 118.6 . . ?
C67 C72 H72A 118.6 . . ?
C74 C73 C78 113.4(3) . . ?
C74 C73 B1 125.6(3) . . ?
C78 C73 B1 121.0(3) . . ?
C75 C74 C73 123.2(3) . . ?
C75 C74 H74A 118.4 . . ?
C73 C74 H74A 118.4 . . ?
C76 C75 C74 120.7(3) . . ?
C76 C75 H75A 119.7 . . ?
C74 C75 H75A 119.7 . . ?
C75 C76 C77 118.4(3) . . ?
C75 C76 H76A 120.8 . . ?
C77 C76 H76A 120.8 . . ?
C76 C77 C78 120.3(3) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C77 C78 C73 124.0(3) . . ?
C77 C78 H78A 118.0 . . ?
C73 C78 H78A 118.0 . . ?
C84 C79 C80 114.5(3) . . ?
C84 C79 B1 124.9(3) . . ?
C80 C79 B1 120.6(3) . . ?
C81 C80 C79 123.0(3) . . ?
C81 C80 H80A 118.5 . . ?
C79 C80 H80A 118.5 . . ?
C82 C81 C80 120.0(4) . . ?
C82 C81 H81A 120.0 . . ?
C80 C81 H81A 120.0 . . ?
C83 C82 C81 119.1(3) . . ?
C83 C82 H82A 120.5 . . ?
C81 C82 H82A 120.5 . . ?
C82 C83 C84 120.4(3) . . ?
C82 C83 H83A 119.8 . . ?
C84 C83 H83A 119.8 . . ?
C79 C84 C83 123.0(3) . . ?
C79 C84 H84A 118.5 . . ?
C83 C84 H84A 118.5 . . ?
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 2.3296(8) . ?
Pd1 P1 2.3307(7) . ?
Pd1 Ge1 2.4051(3) . ?
Pd1 P3 2.4461(8) . ?
Ge1 C1 1.945(3) . ?
Ge1 C25 1.948(3) . ?
Ge1 C7 1.948(3) . ?
C1 C2 1.383(5) . ?
C1 C6 1.387(4) . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.371(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.358(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
P1 C19 1.808(3) . ?
P1 C13 1.827(3) . ?
P1 C8 1.828(3) . ?
C7 C8 1.393(4) . ?
C7 C12 1.397(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.369(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.369(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.388(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P2 C37 1.822(3) . ?
P2 C31 1.826(3) . ?
P2 C26 1.830(3) . ?
C25 C30 1.392(4) . ?
C25 C26 1.404(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.376(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.382(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.395(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C42 1.394(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.388(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
P3 C49 1.824(3) . ?
P3 C43 1.825(3) . ?
P3 C55 1.826(3) . ?
C43 C48 1.378(5) . ?
C43 C44 1.380(4) . ?
C44 C45 1.388(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.352(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.363(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.394(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.385(5) . ?
C49 C54 1.391(4) . ?
C50 C51 1.381(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.385(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.358(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.376(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.391(4) . ?
C55 C56 1.392(4) . ?
C56 C57 1.389(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.381(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.381(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.382(4) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
B1 C73 1.638(5) . ?
B1 C61 1.644(4) . ?
B1 C67 1.650(5) . ?
B1 C79 1.655(4) . ?
C61 C62 1.390(4) . ?
C61 C66 1.401(4) . ?
C62 C63 1.399(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.369(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.383(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.399(4) . ?
C67 C68 1.400(4) . ?
C68 C69 1.386(5) . ?
C68 H68A 0.9500 . ?
C69 C70 1.385(5) . ?
C69 H69A 0.9500 . ?
C70 C71 1.371(5) . ?
C70 H70A 0.9500 . ?
C71 C72 1.388(4) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.402(4) . ?
C73 C78 1.405(4) . ?
C74 C75 1.388(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.373(4) . ?
C75 H75A 0.9500 . ?
C76 C77 1.375(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.377(4) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 C84 1.389(4) . ?
C79 C80 1.404(5) . ?
C80 C81 1.393(5) . ?
C80 H80A 0.9500 . ?
C81 C82 1.371(5) . ?
C81 H81A 0.9500 . ?
C82 C83 1.370(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.393(4) . ?
C83 H83A 0.9500 . ?
C84 H84A 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 0.4(5) . . . . ?
Ge1 C1 C2 C3 -172.8(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C2 C1 C6 C5 -0.6(5) . . . . ?
Ge1 C1 C6 C5 172.6(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C12 C7 C8 C9 -2.6(5) . . . . ?
Ge1 C7 C8 C9 179.2(2) . . . . ?
C12 C7 C8 P1 176.2(2) . . . . ?
Ge1 C7 C8 P1 -2.0(3) . . . . ?
C19 P1 C8 C9 47.5(3) . . . . ?
C13 P1 C8 C9 -61.2(3) . . . . ?
Pd1 P1 C8 C9 -178.7(2) . . . . ?
C19 P1 C8 C7 -131.3(2) . . . . ?
C13 P1 C8 C7 119.9(2) . . . . ?
Pd1 P1 C8 C7 2.5(3) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
P1 C8 C9 C10 -178.1(3) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C9 C10 C11 C12 -3.5(5) . . . . ?
C10 C11 C12 C7 1.5(5) . . . . ?
C8 C7 C12 C11 1.5(5) . . . . ?
Ge1 C7 C12 C11 179.6(3) . . . . ?
C19 P1 C13 C18 142.6(3) . . . . ?
C8 P1 C13 C18 -109.7(3) . . . . ?
Pd1 P1 C13 C18 12.7(3) . . . . ?
C19 P1 C13 C14 -37.3(3) . . . . ?
C8 P1 C13 C14 70.4(3) . . . . ?
Pd1 P1 C13 C14 -167.3(2) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
P1 C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C14 C13 C18 C17 0.1(6) . . . . ?
P1 C13 C18 C17 -179.8(3) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C13 P1 C19 C24 -38.0(3) . . . . ?
C8 P1 C19 C24 -147.0(3) . . . . ?
Pd1 P1 C19 C24 83.1(3) . . . . ?
C13 P1 C19 C20 146.7(3) . . . . ?
C8 P1 C19 C20 37.7(3) . . . . ?
Pd1 P1 C19 C20 -92.2(3) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
P1 C19 C20 C21 175.2(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C22 C23 C24 C19 -1.2(7) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
P1 C19 C24 C23 -174.9(3) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
Ge1 C25 C26 C27 -177.1(2) . . . . ?
C30 C25 C26 P2 -176.3(2) . . . . ?
Ge1 C25 C26 P2 5.3(3) . . . . ?
C37 P2 C26 C27 38.3(3) . . . . ?
C31 P2 C26 C27 -74.3(3) . . . . ?
Pd1 P2 C26 C27 153.1(2) . . . . ?
C37 P2 C26 C25 -144.2(2) . . . . ?
C31 P2 C26 C25 103.2(2) . . . . ?
Pd1 P2 C26 C25 -29.4(2) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
P2 C26 C27 C28 177.8(2) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 1.0(4) . . . . ?
C26 C25 C30 C29 -2.0(4) . . . . ?
Ge1 C25 C30 C29 176.2(2) . . . . ?
C37 P2 C31 C36 -39.9(3) . . . . ?
C26 P2 C31 C36 69.6(3) . . . . ?
Pd1 P2 C31 C36 -165.35(19) . . . . ?
C37 P2 C31 C32 145.7(2) . . . . ?
C26 P2 C31 C32 -104.7(2) . . . . ?
Pd1 P2 C31 C32 20.3(3) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
P2 C31 C32 C33 174.7(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C32 C31 C36 C35 -0.5(4) . . . . ?
P2 C31 C36 C35 -174.8(2) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C31 P2 C37 C42 -34.3(3) . . . . ?
C26 P2 C37 C42 -143.6(2) . . . . ?
Pd1 P2 C37 C42 99.6(2) . . . . ?
C31 P2 C37 C38 152.6(2) . . . . ?
C26 P2 C37 C38 43.3(3) . . . . ?
Pd1 P2 C37 C38 -73.5(3) . . . . ?
C42 C37 C38 C39 -2.4(5) . . . . ?
P2 C37 C38 C39 170.9(3) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C38 C39 C40 C41 0.8(6) . . . . ?
C39 C40 C41 C42 -2.0(5) . . . . ?
C40 C41 C42 C37 1.0(5) . . . . ?
C38 C37 C42 C41 1.2(5) . . . . ?
P2 C37 C42 C41 -171.8(2) . . . . ?
C49 P3 C43 C48 177.9(3) . . . . ?
C55 P3 C43 C48 71.8(3) . . . . ?
Pd1 P3 C43 C48 -58.4(3) . . . . ?
C49 P3 C43 C44 -2.8(3) . . . . ?
C55 P3 C43 C44 -108.9(3) . . . . ?
Pd1 P3 C43 C44 120.8(3) . . . . ?
C48 C43 C44 C45 -0.1(6) . . . . ?
P3 C43 C44 C45 -179.4(3) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C47 -1.1(7) . . . . ?
C45 C46 C47 C48 1.2(7) . . . . ?
C44 C43 C48 C47 0.3(5) . . . . ?
P3 C43 C48 C47 179.6(3) . . . . ?
C46 C47 C48 C43 -0.9(6) . . . . ?
C43 P3 C49 C50 -58.7(4) . . . . ?
C55 P3 C49 C50 48.7(3) . . . . ?
Pd1 P3 C49 C50 174.1(3) . . . . ?
C43 P3 C49 C54 125.3(3) . . . . ?
C55 P3 C49 C54 -127.4(3) . . . . ?
Pd1 P3 C49 C54 -2.0(3) . . . . ?
C54 C49 C50 C51 -0.7(7) . . . . ?
P3 C49 C50 C51 -176.9(4) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C50 C51 C52 C53 0.4(8) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C52 C53 C54 C49 -0.8(6) . . . . ?
C50 C49 C54 C53 1.1(5) . . . . ?
P3 C49 C54 C53 177.4(3) . . . . ?
C49 P3 C55 C60 69.7(3) . . . . ?
C43 P3 C55 C60 -178.8(3) . . . . ?
Pd1 P3 C55 C60 -49.9(3) . . . . ?
C49 P3 C55 C56 -111.8(3) . . . . ?
C43 P3 C55 C56 -0.3(3) . . . . ?
Pd1 P3 C55 C56 128.6(3) . . . . ?
C60 C55 C56 C57 1.4(5) . . . . ?
P3 C55 C56 C57 -177.0(3) . . . . ?
C55 C56 C57 C58 -0.6(5) . . . . ?
C56 C57 C58 C59 -0.5(6) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
C58 C59 C60 C55 0.2(6) . . . . ?
C56 C55 C60 C59 -1.2(5) . . . . ?
P3 C55 C60 C59 177.4(3) . . . . ?
C73 B1 C61 C62 120.6(4) . . . . ?
C67 B1 C61 C62 -116.5(4) . . . . ?
C79 B1 C61 C62 1.2(5) . . . . ?
C73 B1 C61 C66 -61.9(4) . . . . ?
C67 B1 C61 C66 61.0(4) . . . . ?
C79 B1 C61 C66 178.7(3) . . . . ?
C66 C61 C62 C63 1.9(6) . . . . ?
B1 C61 C62 C63 179.5(4) . . . . ?
C61 C62 C63 C64 -0.1(7) . . . . ?
C62 C63 C64 C65 -1.2(7) . . . . ?
C63 C64 C65 C66 0.7(6) . . . . ?
C64 C65 C66 C61 1.2(6) . . . . ?
C62 C61 C66 C65 -2.4(5) . . . . ?
B1 C61 C66 C65 179.9(3) . . . . ?
C73 B1 C67 C72 -17.1(4) . . . . ?
C61 B1 C67 C72 -139.0(3) . . . . ?
C79 B1 C67 C72 102.7(3) . . . . ?
C73 B1 C67 C68 164.8(3) . . . . ?
C61 B1 C67 C68 42.9(4) . . . . ?
C79 B1 C67 C68 -75.4(3) . . . . ?
C72 C67 C68 C69 -3.0(5) . . . . ?
B1 C67 C68 C69 175.2(3) . . . . ?
C67 C68 C69 C70 1.6(6) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C69 C70 C71 C72 -1.3(5) . . . . ?
C70 C71 C72 C67 -0.4(5) . . . . ?
C68 C67 C72 C71 2.5(4) . . . . ?
B1 C67 C72 C71 -175.7(3) . . . . ?
C61 B1 C73 C74 -0.2(4) . . . . ?
C67 B1 C73 C74 -119.2(3) . . . . ?
C79 B1 C73 C74 120.4(3) . . . . ?
C61 B1 C73 C78 -178.8(3) . . . . ?
C67 B1 C73 C78 62.2(4) . . . . ?
C79 B1 C73 C78 -58.2(4) . . . . ?
C78 C73 C74 C75 -1.9(5) . . . . ?
B1 C73 C74 C75 179.4(3) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C74 C75 C76 C77 2.1(5) . . . . ?
C75 C76 C77 C78 -1.6(5) . . . . ?
C76 C77 C78 C73 -0.8(5) . . . . ?
C74 C73 C78 C77 2.4(5) . . . . ?
B1 C73 C78 C77 -178.8(3) . . . . ?
C73 B1 C79 C84 138.4(3) . . . . ?
C61 B1 C79 C84 -100.2(3) . . . . ?
C67 B1 C79 C84 15.6(4) . . . . ?
C73 B1 C79 C80 -42.8(3) . . . . ?
C61 B1 C79 C80 78.5(4) . . . . ?
C67 B1 C79 C80 -165.6(3) . . . . ?
C84 C79 C80 C81 1.2(5) . . . . ?
B1 C79 C80 C81 -177.7(3) . . . . ?
C79 C80 C81 C82 -1.0(5) . . . . ?
C80 C81 C82 C83 -0.2(5) . . . . ?
C81 C82 C83 C84 1.0(5) . . . . ?
C80 C79 C84 C83 -0.4(4) . . . . ?
B1 C79 C84 C83 178.4(3) . . . . ?
C82 C83 C84 C79 -0.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352690
