#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128196.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_7128196
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 F Ge P3 Pd, 2(C6 H6)'
_chemical_formula_sum            'C72 H60 F Ge P3 Pd'
_chemical_formula_weight         1216.10
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2020-5-25
_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                109.543(5)
_cell_angle_beta                 96.454(2)
_cell_angle_gamma                98.884(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3586(12)
_cell_length_b                   14.0431(16)
_cell_length_c                   16.711(2)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      2.4375
_cell_volume                     2873.2(6)
_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      200(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 54.9531
	          2theta: -25.3721
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 54.9531
	          2theta: -25.3721
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 54.9531
	          2theta: -25.3721

;
_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  0.0320
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22527
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.383
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1248
_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: Benzene / Pentane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0329P)²+3.3019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                10685
_reflns_number_total             12713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01392k2.cif
_cod_data_source_block           PdGermane
_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        2873.2(5)
_cod_database_code               7128196
_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   0.830
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.20612(2) 0.11468(2) 0.28156(2) 0.02099(7) Uani 1 1 d . . . . .
Ge1 Ge 0.14422(2) -0.09078(3) 0.17945(2) 0.02259(9) Uani 1 1 d . . . . .
F1 F 0.13121(15) -0.20809(15) 0.08549(12) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.1956(2) -0.0016(3) 0.1188(2) 0.0260(7) Uani 1 1 d . . . . .
C2 C 0.1273(3) 0.0424(3) 0.0803(2) 0.0346(8) Uani 1 1 d . . . . .
H2A H 0.059033 0.038350 0.091770 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1579(4) 0.0925(3) 0.0250(2) 0.0475(11) Uani 1 1 d . . . . .
H3A H 0.110794 0.123145 -0.000031 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2551(4) 0.0977(3) 0.0067(2) 0.0503(11) Uani 1 1 d . . . . .
H4A H 0.275190 0.131040 -0.031683 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3237(3) 0.0550(4) 0.0436(3) 0.0512(11) Uani 1 1 d . . . . .
H5A H 0.391572 0.059163 0.031155 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2944(3) 0.0057(3) 0.0992(2) 0.0381(9) Uani 1 1 d . . . . .
H6A H 0.342717 -0.023706 0.124430 0.046 Uiso 1 1 calc R U . . .
P1 P 0.03520(6) 0.09434(6) 0.30070(5) 0.01954(16) Uani 1 1 d . . . . .
C7 C -0.0016(2) -0.1116(2) 0.18971(19) 0.0208(6) Uani 1 1 d . . . . .
C8 C -0.0631(3) -0.2080(3) 0.1420(2) 0.0290(7) Uani 1 1 d . . . . .
H8A H -0.034622 -0.259474 0.104067 0.035 Uiso 1 1 calc R U . . .
C9 C -0.1655(3) -0.2297(3) 0.1493(2) 0.0323(8) Uani 1 1 d . . . . .
H9A H -0.207291 -0.295470 0.115937 0.039 Uiso 1 1 calc R U . . .
C10 C -0.2068(3) -0.1556(3) 0.2051(2) 0.0322(8) Uani 1 1 d . . . . .
H10A H -0.276999 -0.170633 0.210402 0.039 Uiso 1 1 calc R U . . .
C11 C -0.1465(2) -0.0597(3) 0.2531(2) 0.0275(7) Uani 1 1 d . . . . .
H11A H -0.175328 -0.009273 0.291876 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0436(2) -0.0363(2) 0.24530(19) 0.0222(6) Uani 1 1 d . . . . .
C13 C 0.0126(2) 0.1243(2) 0.4124(2) 0.0229(6) Uani 1 1 d . . . . .
C14 C -0.0769(3) 0.1529(3) 0.4400(2) 0.0299(7) Uani 1 1 d . . . . .
H14A H -0.128735 0.161612 0.400776 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0907(3) 0.1687(3) 0.5242(2) 0.0368(9) Uani 1 1 d . . . . .
H15A H -0.152072 0.187821 0.542157 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0160(3) 0.1569(3) 0.5818(2) 0.0400(9) Uani 1 1 d . . . . .
H16A H -0.025385 0.167826 0.639440 0.048 Uiso 1 1 calc R U . . .
C17 C 0.0724(3) 0.1293(3) 0.5552(2) 0.0380(9) Uani 1 1 d . . . . .
H17A H 0.124099 0.120870 0.594760 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0867(2) 0.1134(3) 0.4712(2) 0.0288(7) Uani 1 1 d . . . . .
H18A H 0.148507 0.094856 0.453977 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0462(2) 0.1685(2) 0.25962(19) 0.0209(6) Uani 1 1 d . . . . .
C20 C -0.1032(2) 0.1242(3) 0.1758(2) 0.0271(7) Uani 1 1 d . . . . .
H20A H -0.105477 0.053746 0.143247 0.033 Uiso 1 1 calc R U . . .
C21 C -0.1562(3) 0.1813(3) 0.1397(2) 0.0356(8) Uani 1 1 d . . . . .
H21A H -0.193146 0.150655 0.082255 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1551(3) 0.2832(3) 0.1875(3) 0.0380(9) Uani 1 1 d . . . . .
H22A H -0.192392 0.322433 0.163321 0.046 Uiso 1 1 calc R U . . .
C23 C -0.0998(3) 0.3275(3) 0.2703(3) 0.0371(9) Uani 1 1 d . . . . .
H23A H -0.099243 0.397513 0.303036 0.045 Uiso 1 1 calc R U . . .
C24 C -0.0452(2) 0.2713(3) 0.3062(2) 0.0276(7) Uani 1 1 d . . . . .
H24A H -0.006800 0.303244 0.363077 0.033 Uiso 1 1 calc R U . . .
P2 P 0.33702(6) 0.05543(7) 0.34488(5) 0.02309(17) Uani 1 1 d . . . . .
C25 C 0.2263(2) -0.1436(2) 0.2541(2) 0.0239(7) Uani 1 1 d . . . . .
C26 C 0.1988(3) -0.2500(3) 0.2371(2) 0.0331(8) Uani 1 1 d . . . . .
H26A H 0.142260 -0.291073 0.192960 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2533(3) -0.2952(3) 0.2841(3) 0.0406(9) Uani 1 1 d . . . . .
H27A H 0.231826 -0.366482 0.274407 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3390(3) -0.2375(3) 0.3453(3) 0.0407(9) Uani 1 1 d . . . . .
H28A H 0.378020 -0.269495 0.376063 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3676(3) -0.1335(3) 0.3614(2) 0.0359(8) Uani 1 1 d . . . . .
H29A H 0.427862 -0.094398 0.402079 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3091(2) -0.0844(3) 0.3188(2) 0.0263(7) Uani 1 1 d . . . . .
C31 C 0.4726(2) 0.0744(3) 0.3290(2) 0.0284(7) Uani 1 1 d . . . . .
C32 C 0.5496(3) 0.1557(3) 0.3839(3) 0.0388(9) Uani 1 1 d . . . . .
H32A H 0.535895 0.200247 0.436623 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6465(3) 0.1723(3) 0.3623(3) 0.0487(11) Uani 1 1 d . . . . .
H33A H 0.698595 0.227993 0.400593 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6677(3) 0.1098(4) 0.2868(3) 0.0500(11) Uani 1 1 d . . . . .
H34A H 0.733151 0.124016 0.271259 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5939(3) 0.0260(4) 0.2331(3) 0.0485(11) Uani 1 1 d . . . . .
H35A H 0.609036 -0.019068 0.181350 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4975(3) 0.0074(3) 0.2547(2) 0.0378(9) Uani 1 1 d . . . . .
H36A H 0.447660 -0.051854 0.218496 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3519(2) 0.1121(3) 0.4630(2) 0.0262(7) Uani 1 1 d . . . . .
C38 C 0.3361(2) 0.0560(3) 0.5167(2) 0.0316(8) Uani 1 1 d . . . . .
H38A H 0.317097 -0.017191 0.492540 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3477(3) 0.1056(3) 0.6051(2) 0.0413(9) Uani 1 1 d . . . . .
H39A H 0.337285 0.066084 0.640842 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3741(3) 0.2113(4) 0.6416(3) 0.0472(10) Uani 1 1 d . . . . .
H40A H 0.383027 0.244815 0.702368 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3875(3) 0.2688(3) 0.5890(3) 0.0452(10) Uani 1 1 d . . . . .
H41A H 0.405001 0.342029 0.613612 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3755(3) 0.2199(3) 0.5010(2) 0.0352(8) Uani 1 1 d . . . . .
H42A H 0.383508 0.260064 0.465470 0.042 Uiso 1 1 calc R U . . .
P3 P 0.26777(6) 0.28972(6) 0.29044(5) 0.02428(18) Uani 1 1 d . . . . .
C43 C 0.2280(3) 0.3868(3) 0.3788(2) 0.0288(7) Uani 1 1 d . . . . .
C44 C 0.1951(3) 0.3607(3) 0.4462(2) 0.0315(8) Uani 1 1 d . . . . .
H44A H 0.199437 0.295056 0.449167 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1561(3) 0.4301(3) 0.5092(2) 0.0444(10) Uani 1 1 d . . . . .
H45A H 0.134614 0.411901 0.555435 0.053 Uiso 1 1 calc R U . . .
C46 C 0.1482(4) 0.5246(4) 0.5054(3) 0.0560(12) Uani 1 1 d . . . . .
H46A H 0.119551 0.571007 0.547834 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1813(5) 0.5518(4) 0.4407(3) 0.0715(16) Uani 1 1 d . . . . .
H47A H 0.177125 0.617865 0.438572 0.086 Uiso 1 1 calc R U . . .
C48 C 0.2213(4) 0.4837(3) 0.3777(3) 0.0558(12) Uani 1 1 d . . . . .
H48A H 0.244581 0.503867 0.332999 0.067 Uiso 1 1 calc R U . . .
C49 C 0.2275(3) 0.3326(2) 0.2009(2) 0.0261(7) Uani 1 1 d . . . . .
C50 C 0.1245(3) 0.3022(3) 0.1632(2) 0.0330(8) Uani 1 1 d . . . . .
H50A H 0.079464 0.256988 0.180909 0.040 Uiso 1 1 calc R U . . .
C51 C 0.0864(3) 0.3369(3) 0.0998(2) 0.0405(9) Uani 1 1 d . . . . .
H51A H 0.015436 0.315993 0.074762 0.049 Uiso 1 1 calc R U . . .
C52 C 0.1520(3) 0.4022(3) 0.0729(2) 0.0433(10) Uani 1 1 d . . . . .
H52A H 0.126298 0.425855 0.029246 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2543(3) 0.4324(3) 0.1100(3) 0.0433(10) Uani 1 1 d . . . . .
H53A H 0.299131 0.477387 0.091744 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2932(3) 0.3982(3) 0.1738(2) 0.0372(8) Uani 1 1 d . . . . .
H54A H 0.364181 0.419277 0.198685 0.045 Uiso 1 1 calc R U . . .
C55 C 0.4078(3) 0.3331(3) 0.3083(2) 0.0288(7) Uani 1 1 d . . . . .
C56 C 0.4646(3) 0.4168(3) 0.3777(2) 0.0400(9) Uani 1 1 d . . . . .
H56A H 0.431110 0.455364 0.421033 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5713(3) 0.4446(3) 0.3842(3) 0.0489(10) Uani 1 1 d . . . . .
H57A H 0.610330 0.500603 0.432957 0.059 Uiso 1 1 calc R U . . .
C58 C 0.6198(3) 0.3916(3) 0.3206(3) 0.0462(10) Uani 1 1 d . . . . .
H58A H 0.691882 0.412140 0.324431 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5639(3) 0.3084(3) 0.2512(3) 0.0434(9) Uani 1 1 d . . . . .
H59A H 0.597456 0.271805 0.207053 0.052 Uiso 1 1 calc R U . . .
C60 C 0.4585(3) 0.2779(3) 0.2456(2) 0.0364(8) Uani 1 1 d . . . . .
H60A H 0.420904 0.218934 0.198590 0.044 Uiso 1 1 calc R U . . .
C61 C 0.1700(5) 0.5212(3) 0.9046(2) 0.091(2) Uani 1 1 d G . . . .
H61A H 0.165219 0.562127 0.961681 0.109 Uiso 1 1 calc R U . . .
C62 C 0.2659(4) 0.5118(3) 0.8818(3) 0.0814(18) Uani 1 1 d G . . . .
H62A H 0.326678 0.546184 0.923376 0.098 Uiso 1 1 calc R U . . .
C63 C 0.2729(3) 0.4519(3) 0.7983(3) 0.0834(18) Uani 1 1 d G . . . .
H63A H 0.338412 0.445469 0.782745 0.100 Uiso 1 1 calc R U . . .
C64 C 0.1839(4) 0.4016(3) 0.7375(2) 0.0844(18) Uani 1 1 d G . . . .
H64A H 0.188688 0.360697 0.680417 0.101 Uiso 1 1 calc R U . . .
C65 C 0.0880(3) 0.4111(3) 0.7603(3) 0.092(2) Uani 1 1 d G . . . .
H65A H 0.027228 0.376639 0.718719 0.110 Uiso 1 1 calc R U . . .
C66 C 0.0810(3) 0.4709(3) 0.8438(4) 0.091(2) Uani 1 1 d G . . . .
H66A H 0.015492 0.477353 0.859351 0.109 Uiso 1 1 calc R U . . .
C67 C 0.5869(4) 0.3025(3) 0.8851(2) 0.099(2) Uani 1 1 d G . . . .
H67A H 0.622287 0.309564 0.840599 0.118 Uiso 1 1 calc R U . . .
C68 C 0.5010(4) 0.3460(3) 0.9001(3) 0.098(2) Uani 1 1 d G . . . .
H68A H 0.477725 0.382944 0.865787 0.118 Uiso 1 1 calc R U . . .
C69 C 0.4491(2) 0.3356(3) 0.9653(3) 0.097(2) Uani 1 1 d G . . . .
H69A H 0.390445 0.365425 0.975506 0.116 Uiso 1 1 calc R U . . .
C70 C 0.4832(3) 0.2816(3) 1.0155(2) 0.089(2) Uani 1 1 d G . . . .
H70A H 0.447727 0.274529 1.060039 0.107 Uiso 1 1 calc R U . . .
C71 C 0.5690(4) 0.2381(3) 1.0005(3) 0.093(2) Uani 1 1 d G . . . .
H71A H 0.592288 0.201149 1.034853 0.112 Uiso 1 1 calc R U . . .
C72 C 0.6209(3) 0.2485(3) 0.9354(3) 0.097(2) Uani 1 1 d G . . . .
H72A H 0.679570 0.218666 0.925134 0.117 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'
F F 0.0171 0.0103 '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
P1 Pd1 P2 126.35(3) . . ?
P1 Pd1 P3 109.43(3) . . ?
P2 Pd1 P3 110.26(3) . . ?
P1 Pd1 C1 103.58(7) . . ?
P2 Pd1 C1 99.05(7) . . ?
P3 Pd1 C1 105.46(7) . . ?
P1 Pd1 Ge1 82.38(2) . . ?
P2 Pd1 Ge1 82.86(2) . . ?
P3 Pd1 Ge1 147.76(2) . . ?
C1 Pd1 Ge1 42.39(7) . . ?
F1 Ge1 C1 92.93(11) . . ?
F1 Ge1 C7 95.64(11) . . ?
C1 Ge1 C7 119.34(13) . . ?
F1 Ge1 C25 92.44(11) . . ?
C1 Ge1 C25 127.21(13) . . ?
C7 Ge1 C25 112.26(12) . . ?
F1 Ge1 Pd1 157.94(6) . . ?
C1 Ge1 Pd1 65.67(9) . . ?
C7 Ge1 Pd1 99.58(9) . . ?
C25 Ge1 Pd1 96.42(9) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 Ge1 119.5(2) . . ?
C6 C1 Ge1 122.1(3) . . ?
C2 C1 Pd1 99.0(2) . . ?
C6 C1 Pd1 108.8(2) . . ?
Ge1 C1 Pd1 71.93(9) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C12 P1 C13 102.54(14) . . ?
C12 P1 C19 99.56(14) . . ?
C13 P1 C19 102.68(13) . . ?
C12 P1 Pd1 115.54(10) . . ?
C13 P1 Pd1 116.65(10) . . ?
C19 P1 Pd1 117.33(10) . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 Ge1 117.5(2) . . ?
C12 C7 Ge1 122.8(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C7 C12 C11 119.2(3) . . ?
C7 C12 P1 119.2(2) . . ?
C11 C12 P1 121.4(2) . . ?
C18 C13 C14 118.2(3) . . ?
C18 C13 P1 117.8(2) . . ?
C14 C13 P1 124.0(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C13 C18 C17 120.9(3) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 P1 121.9(2) . . ?
C20 C19 P1 119.6(2) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C30 P2 C37 105.27(15) . . ?
C30 P2 C31 99.84(14) . . ?
C37 P2 C31 101.60(15) . . ?
C30 P2 Pd1 113.43(11) . . ?
C37 P2 Pd1 109.50(10) . . ?
C31 P2 Pd1 125.07(11) . . ?
C30 C25 C26 119.3(3) . . ?
C30 C25 Ge1 124.9(2) . . ?
C26 C25 Ge1 115.8(2) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C25 C30 C29 119.0(3) . . ?
C25 C30 P2 118.3(2) . . ?
C29 C30 P2 122.7(3) . . ?
C32 C31 C36 118.0(3) . . ?
C32 C31 P2 123.7(3) . . ?
C36 C31 P2 118.2(3) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
C38 C37 C42 117.7(3) . . ?
C38 C37 P2 124.8(3) . . ?
C42 C37 P2 117.4(3) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C40 C39 C38 120.8(4) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 121.3(3) . . ?
C41 C42 H42A 119.4 . . ?
C37 C42 H42A 119.4 . . ?
C55 P3 C43 103.68(16) . . ?
C55 P3 C49 100.75(15) . . ?
C43 P3 C49 99.41(15) . . ?
C55 P3 Pd1 116.27(11) . . ?
C43 P3 Pd1 113.20(11) . . ?
C49 P3 Pd1 120.86(11) . . ?
C48 C43 C44 117.8(3) . . ?
C48 C43 P3 122.2(3) . . ?
C44 C43 P3 119.8(3) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C43 C48 C47 121.2(4) . . ?
C43 C48 H48A 119.4 . . ?
C47 C48 H48A 119.4 . . ?
C50 C49 C54 119.1(3) . . ?
C50 C49 P3 117.1(2) . . ?
C54 C49 P3 123.7(3) . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
C53 C52 C51 119.6(4) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C53 C54 C49 119.7(4) . . ?
C53 C54 H54A 120.2 . . ?
C49 C54 H54A 120.2 . . ?
C56 C55 C60 118.9(3) . . ?
C56 C55 P3 124.8(3) . . ?
C60 C55 P3 116.3(3) . . ?
C55 C56 C57 120.1(4) . . ?
C55 C56 H56A 119.9 . . ?
C57 C56 H56A 119.9 . . ?
C58 C57 C56 120.4(4) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58A 120.1 . . ?
C59 C58 H58A 120.1 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C59 C60 C55 120.4(4) . . ?
C59 C60 H60A 119.8 . . ?
C55 C60 H60A 119.8 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C66 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C72 C67 H67A 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C67 C72 H72A 120.0 . . ?
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 P1 2.3283(8) . ?
Pd1 P2 2.3435(8) . ?
Pd1 P3 2.4179(9) . ?
Pd1 C1 2.638(3) . ?
Pd1 Ge1 2.7518(5) . ?
Ge1 F1 1.8246(19) . ?
Ge1 C1 1.952(3) . ?
Ge1 C7 1.960(3) . ?
Ge1 C25 1.968(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.392(5) . ?
C2 C3 1.395(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
P1 C12 1.838(3) . ?
P1 C13 1.842(3) . ?
P1 C19 1.844(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.382(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H11A 0.9500 . ?
C13 C18 1.377(4) . ?
C13 C14 1.397(4) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.389(4) . ?
C19 C20 1.399(4) . ?
C20 C21 1.383(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P2 C30 1.830(3) . ?
P2 C37 1.838(3) . ?
P2 C31 1.851(3) . ?
C25 C30 1.389(5) . ?
C25 C26 1.404(5) . ?
C26 C27 1.378(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.402(5) . ?
C29 H29A 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.389(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.364(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.393(5) . ?
C37 C42 1.399(5) . ?
C38 C39 1.384(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.373(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.387(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.377(5) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
P3 C55 1.833(3) . ?
P3 C43 1.837(3) . ?
P3 C49 1.847(3) . ?
C43 C48 1.384(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.387(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.370(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.357(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.384(5) . ?
C49 C54 1.394(5) . ?
C50 C51 1.385(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.388(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.373(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.391(5) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(5) . ?
C55 C60 1.392(5) . ?
C56 C57 1.401(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.370(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.377(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.389(5) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C67 H67A 0.9500 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9500 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70A 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71A 0.9500 . ?
C72 H72A 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 -0.6(5) . . . . ?
Ge1 C1 C2 C3 -169.6(3) . . . . ?
Pd1 C1 C2 C3 116.2(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
Ge1 C1 C6 C5 168.8(3) . . . . ?
Pd1 C1 C6 C5 -111.2(4) . . . . ?
C12 C7 C8 C9 0.0(5) . . . . ?
Ge1 C7 C8 C9 176.9(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
Ge1 C7 C12 C11 -175.6(2) . . . . ?
C8 C7 C12 P1 -174.6(2) . . . . ?
Ge1 C7 C12 P1 8.7(4) . . . . ?
C10 C11 C12 C7 -1.4(5) . . . . ?
C10 C11 C12 P1 174.2(3) . . . . ?
C13 P1 C12 C7 -134.0(2) . . . . ?
C19 P1 C12 C7 120.6(2) . . . . ?
Pd1 P1 C12 C7 -6.1(3) . . . . ?
C13 P1 C12 C11 50.3(3) . . . . ?
C19 P1 C12 C11 -55.0(3) . . . . ?
Pd1 P1 C12 C11 178.3(2) . . . . ?
C12 P1 C13 C18 100.1(3) . . . . ?
C19 P1 C13 C18 -156.9(3) . . . . ?
Pd1 P1 C13 C18 -27.2(3) . . . . ?
C12 P1 C13 C14 -76.9(3) . . . . ?
C19 P1 C13 C14 26.0(3) . . . . ?
Pd1 P1 C13 C14 155.8(2) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
P1 C13 C14 C15 176.4(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
P1 C13 C18 C17 -176.5(3) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C12 P1 C19 C24 152.8(3) . . . . ?
C13 P1 C19 C24 47.5(3) . . . . ?
Pd1 P1 C19 C24 -81.8(3) . . . . ?
C12 P1 C19 C20 -33.6(3) . . . . ?
C13 P1 C19 C20 -138.9(2) . . . . ?
Pd1 P1 C19 C20 91.7(2) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
P1 C19 C20 C21 -173.0(2) . . . . ?
C19 C20 C21 C22 -1.5(5) . . . . ?
C20 C21 C22 C23 1.1(5) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C20 C19 C24 C23 0.4(5) . . . . ?
P1 C19 C24 C23 174.0(3) . . . . ?
C30 C25 C26 C27 0.0(5) . . . . ?
Ge1 C25 C26 C27 178.2(3) . . . . ?
C25 C26 C27 C28 -3.5(5) . . . . ?
C26 C27 C28 C29 2.4(6) . . . . ?
C27 C28 C29 C30 2.2(5) . . . . ?
C26 C25 C30 C29 4.5(4) . . . . ?
Ge1 C25 C30 C29 -173.5(2) . . . . ?
C26 C25 C30 P2 -175.5(2) . . . . ?
Ge1 C25 C30 P2 6.5(4) . . . . ?
C28 C29 C30 C25 -5.6(5) . . . . ?
C28 C29 C30 P2 174.4(3) . . . . ?
C37 P2 C30 C25 131.2(2) . . . . ?
C31 P2 C30 C25 -123.8(3) . . . . ?
Pd1 P2 C30 C25 11.5(3) . . . . ?
C37 P2 C30 C29 -48.8(3) . . . . ?
C31 P2 C30 C29 56.2(3) . . . . ?
Pd1 P2 C30 C29 -168.5(2) . . . . ?
C30 P2 C31 C32 -138.0(3) . . . . ?
C37 P2 C31 C32 -30.1(3) . . . . ?
Pd1 P2 C31 C32 94.0(3) . . . . ?
C30 P2 C31 C36 46.4(3) . . . . ?
C37 P2 C31 C36 154.3(3) . . . . ?
Pd1 P2 C31 C36 -81.6(3) . . . . ?
C36 C31 C32 C33 3.7(5) . . . . ?
P2 C31 C32 C33 -172.0(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 -3.2(6) . . . . ?
C33 C34 C35 C36 2.0(6) . . . . ?
C34 C35 C36 C31 2.1(6) . . . . ?
C32 C31 C36 C35 -4.9(5) . . . . ?
P2 C31 C36 C35 171.0(3) . . . . ?
C30 P2 C37 C38 -4.4(3) . . . . ?
C31 P2 C37 C38 -108.1(3) . . . . ?
Pd1 P2 C37 C38 117.8(3) . . . . ?
C30 P2 C37 C42 179.0(2) . . . . ?
C31 P2 C37 C42 75.4(3) . . . . ?
Pd1 P2 C37 C42 -58.7(3) . . . . ?
C42 C37 C38 C39 -2.6(5) . . . . ?
P2 C37 C38 C39 -179.1(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C41 1.1(6) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C40 C41 C42 C37 -1.3(6) . . . . ?
C38 C37 C42 C41 2.9(5) . . . . ?
P2 C37 C42 C41 179.7(3) . . . . ?
C55 P3 C43 C48 77.0(4) . . . . ?
C49 P3 C43 C48 -26.5(4) . . . . ?
Pd1 P3 C43 C48 -156.1(3) . . . . ?
C55 P3 C43 C44 -108.4(3) . . . . ?
C49 P3 C43 C44 148.0(3) . . . . ?
Pd1 P3 C43 C44 18.5(3) . . . . ?
C48 C43 C44 C45 0.7(5) . . . . ?
P3 C43 C44 C45 -174.1(3) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
C44 C45 C46 C47 -1.8(7) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C44 C43 C48 C47 -1.3(7) . . . . ?
P3 C43 C48 C47 173.4(4) . . . . ?
C46 C47 C48 C43 0.3(8) . . . . ?
C55 P3 C49 C50 173.0(3) . . . . ?
C43 P3 C49 C50 -81.0(3) . . . . ?
Pd1 P3 C49 C50 43.3(3) . . . . ?
C55 P3 C49 C54 -11.0(3) . . . . ?
C43 P3 C49 C54 94.9(3) . . . . ?
Pd1 P3 C49 C54 -140.7(3) . . . . ?
C54 C49 C50 C51 -0.7(5) . . . . ?
P3 C49 C50 C51 175.4(3) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C50 C51 C52 C53 -0.4(6) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C53 C54 C49 -0.3(6) . . . . ?
C50 C49 C54 C53 0.5(5) . . . . ?
P3 C49 C54 C53 -175.3(3) . . . . ?
C43 P3 C55 C56 3.9(4) . . . . ?
C49 P3 C55 C56 106.5(3) . . . . ?
Pd1 P3 C55 C56 -121.0(3) . . . . ?
C43 P3 C55 C60 -174.7(3) . . . . ?
C49 P3 C55 C60 -72.2(3) . . . . ?
Pd1 P3 C55 C60 60.4(3) . . . . ?
C60 C55 C56 C57 -0.1(6) . . . . ?
P3 C55 C56 C57 -178.7(3) . . . . ?
C55 C56 C57 C58 2.2(6) . . . . ?
C56 C57 C58 C59 -2.0(6) . . . . ?
C57 C58 C59 C60 -0.2(6) . . . . ?
C58 C59 C60 C55 2.3(6) . . . . ?
C56 C55 C60 C59 -2.1(5) . . . . ?
P3 C55 C60 C59 176.6(3) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352689
