# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PdGermane
_database_code_depnum_ccdc_archive 'CCDC 2049747'
loop_
_audit_author_name
_audit_author_address
'R. Tanaka'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_date             2020-5-25
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3586(12)
_cell_length_b                   14.0431(16)
_cell_length_c                   16.711(2)
_cell_angle_alpha                109.543(5)
_cell_angle_beta                 96.454(2)
_cell_angle_gamma                98.884(3)
_cell_volume                     2873.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3613
_cell_measurement_theta_min      2.4375
_cell_measurement_theta_max      27.4546

_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1248
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9165
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.927

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000

_diffrn_reflns_number            22527
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.982

_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

;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             12713
_reflns_number_gt                10685
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+3.3019P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12713
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.087

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 . . .




#--------------MOLECULAR GEOMETRY------------------
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 . . . . ?





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene / Pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GePdC6F5
_database_code_depnum_ccdc_archive 'CCDC 2049749'
loop_
_audit_author_name
_audit_author_address
'R. Tanaka'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_date             2017-7-5
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_chemical_formula_moiety         'C48 H33 F5 Ge P2 Pd'
_chemical_formula_sum            'C48 H33 F5 Ge P2 Pd'
_chemical_formula_weight         945.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   12.4393(5)
_cell_length_b                   18.8866(6)
_cell_length_c                   18.6647(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.1720(16)
_cell_angle_gamma                90
_cell_volume                     4141.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8603
_cell_measurement_theta_min      2.0414
_cell_measurement_theta_max      27.4816

_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1896
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8857
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.926

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            30332
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2197
	          2theta: 24.9247
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2197
	          2theta: 24.9247
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2197
	          2theta: 24.9247
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2197
	          2theta: 24.9247
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2197
	          2theta: 24.9247

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             9331
_reflns_number_gt                7502
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9331
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.081

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 0.41111(2) 0.20610(2) 0.15445(2) 0.02474(7) Uani 1 1 d . . . . .
Ge1 Ge 0.27603(3) 0.15379(2) 0.20587(2) 0.02533(8) Uani 1 1 d . . . . .
C1 C 0.1455(3) 0.09368(16) 0.15157(14) 0.0298(7) Uani 1 1 d . . . . .
C2 C 0.0427(3) 0.12215(18) 0.10720(17) 0.0415(8) Uani 1 1 d . . . . .
H2A H 0.0348 0.1721 0.1022 0.050 Uiso 1 1 calc R U . . .
C3 C -0.0493(3) 0.0790(2) 0.06976(19) 0.0526(9) Uani 1 1 d . . . . .
H3A H -0.1191 0.0995 0.0394 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0385(4) 0.0064(2) 0.07699(19) 0.0561(10) Uani 1 1 d . . . . .
H4A H -0.1013 -0.0232 0.0519 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0627(4) -0.0228(2) 0.12033(19) 0.0555(10) Uani 1 1 d . . . . .
H5A H 0.0703 -0.0727 0.1252 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1542(3) 0.02081(17) 0.15722(16) 0.0398(8) Uani 1 1 d . . . . .
H6A H 0.2242 0.0001 0.1869 0.048 Uiso 1 1 calc R U . . .
P1 P 0.27934(7) 0.29455(4) 0.12570(4) 0.02839(17) Uani 1 1 d . . . . .
C7 C 0.2134(2) 0.23847(15) 0.24022(14) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.1670(3) 0.23996(17) 0.29882(16) 0.0356(7) Uani 1 1 d . . . . .
H8A H 0.1625 0.1976 0.3251 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1276(3) 0.30271(17) 0.31889(18) 0.0459(9) Uani 1 1 d . . . . .
H9A H 0.0963 0.3029 0.3589 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1330(3) 0.36529(18) 0.28163(18) 0.0481(9) Uani 1 1 d . . . . .
H10A H 0.1054 0.4082 0.2957 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1793(3) 0.36443(17) 0.22322(17) 0.0396(8) Uani 1 1 d . . . . .
H11A H 0.1840 0.4070 0.1974 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2187(3) 0.30149(15) 0.20262(15) 0.0296(7) Uani 1 1 d . . . . .
C13 C 0.1602(3) 0.27680(16) 0.04037(15) 0.0339(7) Uani 1 1 d . . . . .
C14 C 0.0527(3) 0.30555(18) 0.02754(19) 0.0490(9) Uani 1 1 d . . . . .
H14A H 0.0405 0.3377 0.0633 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0368(4) 0.2879(2) -0.0367(2) 0.0629(11) Uani 1 1 d . . . . .
H15A H -0.1106 0.3066 -0.0442 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0186(4) 0.2431(2) -0.08951(19) 0.0586(11) Uani 1 1 d . . . . .
H16A H -0.0796 0.2319 -0.1343 0.070 Uiso 1 1 calc R U . . .
C17 C 0.0874(4) 0.2143(2) -0.07817(17) 0.0554(11) Uani 1 1 d . . . . .
H17A H 0.0992 0.1833 -0.1149 0.067 Uiso 1 1 calc R U . . .
C18 C 0.1769(3) 0.23067(18) -0.01302(16) 0.0417(8) Uani 1 1 d . . . . .
H18A H 0.2498 0.2103 -0.0049 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3300(3) 0.38235(16) 0.11188(17) 0.0357(7) Uani 1 1 d . . . . .
C20 C 0.4047(3) 0.41739(19) 0.1732(2) 0.0509(9) Uani 1 1 d . . . . .
H20A H 0.4228 0.3978 0.2226 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4532(4) 0.4807(2) 0.1627(3) 0.0652(12) Uani 1 1 d . . . . .
H21A H 0.5029 0.5053 0.2052 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4295(4) 0.5087(2) 0.0902(3) 0.0734(14) Uani 1 1 d . . . . .
H22A H 0.4645 0.5515 0.0827 0.088 Uiso 1 1 calc R U . . .
C23 C 0.3556(4) 0.4740(2) 0.0297(3) 0.0675(13) Uani 1 1 d . . . . .
H23A H 0.3383 0.4934 -0.0197 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3059(3) 0.41125(18) 0.03969(18) 0.0472(9) Uani 1 1 d . . . . .
H24A H 0.2549 0.3876 -0.0029 0.057 Uiso 1 1 calc R U . . .
P2 P 0.51557(7) 0.10860(4) 0.20616(4) 0.02576(17) Uani 1 1 d . . . . .
C25 C 0.3697(3) 0.09325(14) 0.28893(13) 0.0267(6) Uani 1 1 d . . . . .
C26 C 0.3340(3) 0.06415(16) 0.34680(14) 0.0322(7) Uani 1 1 d . . . . .
H26A H 0.2615 0.0762 0.3498 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4036(3) 0.01817(16) 0.39918(14) 0.0360(8) Uani 1 1 d . . . . .
H27A H 0.3795 0.0000 0.4389 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5073(3) -0.00158(17) 0.39460(14) 0.0366(8) Uani 1 1 d . . . . .
H28A H 0.5540 -0.0337 0.4307 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5443(3) 0.02516(16) 0.33732(14) 0.0327(7) Uani 1 1 d . . . . .
H29A H 0.6157 0.0112 0.3337 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4749(3) 0.07294(15) 0.28511(13) 0.0266(6) Uani 1 1 d . . . . .
C31 C 0.6672(3) 0.12359(16) 0.24572(15) 0.0327(7) Uani 1 1 d . . . . .
C32 C 0.7381(3) 0.11883(19) 0.20213(19) 0.0462(9) Uani 1 1 d . . . . .
H32A H 0.7090 0.1013 0.1517 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8497(4) 0.1391(2) 0.2310(2) 0.0645(11) Uani 1 1 d . . . . .
H33A H 0.8972 0.1359 0.2004 0.077 Uiso 1 1 calc R U . . .
C34 C 0.8938(4) 0.1643(2) 0.3044(3) 0.0690(12) Uani 1 1 d . . . . .
H34A H 0.9718 0.1773 0.3247 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8235(4) 0.1704(2) 0.3476(2) 0.0609(11) Uani 1 1 d . . . . .
H35A H 0.8528 0.1888 0.3977 0.073 Uiso 1 1 calc R U . . .
C36 C 0.7120(3) 0.15037(18) 0.31933(17) 0.0427(8) Uani 1 1 d . . . . .
H36A H 0.6646 0.1547 0.3499 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4947(3) 0.03469(15) 0.14037(14) 0.0290(7) Uani 1 1 d . . . . .
C38 C 0.3972(3) 0.03436(17) 0.07744(15) 0.0356(7) Uani 1 1 d . . . . .
H38A H 0.3466 0.0736 0.0679 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3728(3) -0.02329(18) 0.02791(17) 0.0435(8) Uani 1 1 d . . . . .
H39A H 0.3053 -0.0235 -0.0149 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4461(3) -0.07934(18) 0.04112(17) 0.0459(9) Uani 1 1 d . . . . .
H40A H 0.4296 -0.1183 0.0071 0.055 Uiso 1 1 calc R U . . .
C41 C 0.5436(3) -0.07981(17) 0.10334(17) 0.0451(9) Uani 1 1 d . . . . .
H41A H 0.5941 -0.1190 0.1121 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5681(3) -0.02285(16) 0.15327(15) 0.0364(7) Uani 1 1 d . . . . .
H42A H 0.6353 -0.0233 0.1963 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5390(3) 0.26105(15) 0.12599(15) 0.0284(6) Uani 1 1 d . . . . .
C44 C 0.6224(3) 0.29906(17) 0.17886(16) 0.0402(8) Uani 1 1 d . . . . .
C45 C 0.7079(4) 0.3355(2) 0.16387(19) 0.0546(10) Uani 1 1 d . . . . .
C46 C 0.7118(4) 0.3356(2) 0.0909(2) 0.0547(10) Uani 1 1 d . . . . .
C47 C 0.6317(3) 0.29978(18) 0.03614(18) 0.0461(9) Uani 1 1 d . . . . .
C48 C 0.5476(3) 0.26369(15) 0.05476(14) 0.0302(7) Uani 1 1 d . . . . .
F1 F 0.6219(2) 0.30255(11) 0.25185(9) 0.0608(6) Uani 1 1 d . . . . .
F2 F 0.7872(2) 0.37174(15) 0.21798(13) 0.0909(9) Uani 1 1 d . . . . .
F3 F 0.7951(2) 0.37102(15) 0.07444(14) 0.0886(9) Uani 1 1 d . . . . .
F4 F 0.6345(2) 0.30020(13) -0.03579(11) 0.0721(8) Uani 1 1 d . . . . .
F5 F 0.46867(17) 0.22970(10) -0.00380(8) 0.0443(5) Uani 1 1 d . . . . .




#--------------MOLECULAR GEOMETRY------------------

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C43 2.109(3) . ?
Pd1 P2 2.2776(8) . ?
Pd1 P1 2.2777(8) . ?
Pd1 Ge1 2.4041(4) . ?
Ge1 C1 1.968(3) . ?
Ge1 C25 1.970(3) . ?
Ge1 C7 1.976(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.384(4) . ?
C2 C3 1.391(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.380(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
P1 C13 1.815(3) . ?
P1 C19 1.822(3) . ?
P1 C12 1.833(3) . ?
C7 C12 1.394(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.380(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C13 C18 1.390(4) . ?
C13 C14 1.390(5) . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C24 1.392(4) . ?
C20 C21 1.382(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.392(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.366(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P2 C31 1.808(3) . ?
P2 C37 1.820(3) . ?
P2 C30 1.836(3) . ?
C25 C30 1.387(4) . ?
C25 C26 1.408(3) . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.371(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(4) . ?
C29 H29A 0.9500 . ?
C31 C32 1.385(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.369(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.365(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(4) . ?
C37 C42 1.389(4) . ?
C38 C39 1.396(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.366(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.377(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C48 1.369(3) . ?
C43 C44 1.376(4) . ?
C44 F1 1.366(3) . ?
C44 C45 1.371(5) . ?
C45 F2 1.344(4) . ?
C45 C46 1.378(4) . ?
C46 F3 1.351(4) . ?
C46 C47 1.352(5) . ?
C47 F4 1.354(3) . ?
C47 C48 1.385(5) . ?
C48 F5 1.366(3) . ?

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
C43 Pd1 P2 97.58(8) . . ?
C43 Pd1 P1 97.11(8) . . ?
P2 Pd1 P1 163.57(3) . . ?
C43 Pd1 Ge1 170.75(7) . . ?
P2 Pd1 Ge1 82.82(2) . . ?
P1 Pd1 Ge1 81.50(2) . . ?
C1 Ge1 C25 104.19(12) . . ?
C1 Ge1 C7 106.72(12) . . ?
C25 Ge1 C7 114.13(11) . . ?
C1 Ge1 Pd1 126.74(7) . . ?
C25 Ge1 Pd1 104.02(8) . . ?
C7 Ge1 Pd1 101.45(8) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 Ge1 120.3(2) . . ?
C2 C1 Ge1 121.9(2) . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C13 P1 C19 105.34(14) . . ?
C13 P1 C12 105.84(14) . . ?
C19 P1 C12 107.23(13) . . ?
C13 P1 Pd1 112.84(11) . . ?
C19 P1 Pd1 116.45(11) . . ?
C12 P1 Pd1 108.51(10) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 Ge1 116.05(19) . . ?
C8 C7 Ge1 125.4(2) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 P1 123.5(2) . . ?
C7 C12 P1 115.6(2) . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 P1 118.3(3) . . ?
C14 C13 P1 122.8(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C20 C19 C24 119.0(3) . . ?
C20 C19 P1 119.2(2) . . ?
C24 C19 P1 121.3(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C31 P2 C37 107.11(14) . . ?
C31 P2 C30 104.80(13) . . ?
C37 P2 C30 104.13(12) . . ?
C31 P2 Pd1 114.83(10) . . ?
C37 P2 Pd1 113.51(10) . . ?
C30 P2 Pd1 111.55(10) . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 Ge1 116.37(18) . . ?
C26 C25 Ge1 125.2(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C30 119.0(3) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
C25 C30 C29 121.3(2) . . ?
C25 C30 P2 116.9(2) . . ?
C29 C30 P2 121.7(2) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 P2 122.0(2) . . ?
C36 C31 P2 118.9(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C38 C37 C42 119.1(3) . . ?
C38 C37 P2 117.9(2) . . ?
C42 C37 P2 122.9(2) . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C37 C42 C41 120.2(3) . . ?
C37 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C48 C43 C44 113.4(3) . . ?
C48 C43 Pd1 124.6(2) . . ?
C44 C43 Pd1 122.0(2) . . ?
F1 C44 C45 116.0(3) . . ?
F1 C44 C43 119.4(3) . . ?
C45 C44 C43 124.7(3) . . ?
F2 C45 C44 121.9(3) . . ?
F2 C45 C46 119.1(3) . . ?
C44 C45 C46 118.9(3) . . ?
F3 C46 C47 120.4(3) . . ?
F3 C46 C45 120.2(3) . . ?
C47 C46 C45 119.4(3) . . ?
C46 C47 F4 119.6(3) . . ?
C46 C47 C48 119.1(3) . . ?
F4 C47 C48 121.3(3) . . ?
F5 C48 C43 119.7(3) . . ?
F5 C48 C47 115.7(2) . . ?
C43 C48 C47 124.6(3) . . ?

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(4) . . . . ?
Ge1 C1 C2 C3 -179.3(2) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
Ge1 C1 C6 C5 179.0(2) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
Ge1 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C10 C11 C12 P1 179.2(3) . . . . ?
C8 C7 C12 C11 0.4(5) . . . . ?
Ge1 C7 C12 C11 -178.7(2) . . . . ?
C8 C7 C12 P1 -179.3(2) . . . . ?
Ge1 C7 C12 P1 1.6(3) . . . . ?
C13 P1 C12 C11 -89.3(3) . . . . ?
C19 P1 C12 C11 22.8(3) . . . . ?
Pd1 P1 C12 C11 149.3(3) . . . . ?
C13 P1 C12 C7 90.4(2) . . . . ?
C19 P1 C12 C7 -157.5(2) . . . . ?
Pd1 P1 C12 C7 -31.0(3) . . . . ?
C19 P1 C13 C18 103.9(3) . . . . ?
C12 P1 C13 C18 -142.7(2) . . . . ?
Pd1 P1 C13 C18 -24.2(3) . . . . ?
C19 P1 C13 C14 -78.2(3) . . . . ?
C12 P1 C13 C14 35.2(3) . . . . ?
Pd1 P1 C13 C14 153.7(2) . . . . ?
C18 C13 C14 C15 0.9(5) . . . . ?
P1 C13 C14 C15 -176.9(3) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C14 C15 C16 C17 1.6(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
P1 C13 C18 C17 178.5(3) . . . . ?
C13 P1 C19 C20 166.5(3) . . . . ?
C12 P1 C19 C20 54.1(3) . . . . ?
Pd1 P1 C19 C20 -67.6(3) . . . . ?
C13 P1 C19 C24 -21.2(3) . . . . ?
C12 P1 C19 C24 -133.6(3) . . . . ?
Pd1 P1 C19 C24 104.7(3) . . . . ?
C24 C19 C20 C21 1.0(6) . . . . ?
P1 C19 C20 C21 173.4(3) . . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C19 0.3(6) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
P1 C19 C24 C23 -172.5(3) . . . . ?
C30 C25 C26 C27 1.7(4) . . . . ?
Ge1 C25 C26 C27 175.2(2) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C26 C25 C30 C29 -0.3(4) . . . . ?
Ge1 C25 C30 C29 -174.5(2) . . . . ?
C26 C25 C30 P2 177.1(2) . . . . ?
Ge1 C25 C30 P2 3.0(3) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?
C28 C29 C30 P2 -178.1(2) . . . . ?
C31 P2 C30 C25 143.7(2) . . . . ?
C37 P2 C30 C25 -103.9(2) . . . . ?
Pd1 P2 C30 C25 18.9(2) . . . . ?
C31 P2 C30 C29 -38.9(3) . . . . ?
C37 P2 C30 C29 73.5(3) . . . . ?
Pd1 P2 C30 C29 -163.7(2) . . . . ?
C37 P2 C31 C32 39.6(3) . . . . ?
C30 P2 C31 C32 149.8(3) . . . . ?
Pd1 P2 C31 C32 -87.4(3) . . . . ?
C37 P2 C31 C36 -149.6(2) . . . . ?
C30 P2 C31 C36 -39.4(3) . . . . ?
Pd1 P2 C31 C36 83.4(3) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
P2 C31 C32 C33 171.7(3) . . . . ?
C31 C32 C33 C34 0.4(6) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C34 C35 C36 1.5(7) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
P2 C31 C36 C35 -172.0(3) . . . . ?
C31 P2 C37 C38 -147.9(2) . . . . ?
C30 P2 C37 C38 101.4(2) . . . . ?
Pd1 P2 C37 C38 -20.1(2) . . . . ?
C31 P2 C37 C42 36.3(3) . . . . ?
C30 P2 C37 C42 -74.4(3) . . . . ?
Pd1 P2 C37 C42 164.1(2) . . . . ?
C42 C37 C38 C39 0.4(4) . . . . ?
P2 C37 C38 C39 -175.5(2) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C40 C41 C42 -0.1(5) . . . . ?
C38 C37 C42 C41 0.1(4) . . . . ?
P2 C37 C42 C41 175.8(2) . . . . ?
C40 C41 C42 C37 -0.3(5) . . . . ?
C48 C43 C44 F1 178.1(3) . . . . ?
Pd1 C43 C44 F1 -1.1(4) . . . . ?
C48 C43 C44 C45 -1.1(5) . . . . ?
Pd1 C43 C44 C45 179.7(3) . . . . ?
F1 C44 C45 F2 0.8(6) . . . . ?
C43 C44 C45 F2 -180.0(4) . . . . ?
F1 C44 C45 C46 -178.5(4) . . . . ?
C43 C44 C45 C46 0.8(6) . . . . ?
F2 C45 C46 F3 0.8(7) . . . . ?
C44 C45 C46 F3 -180.0(4) . . . . ?
F2 C45 C46 C47 -179.4(4) . . . . ?
C44 C45 C46 C47 -0.1(7) . . . . ?
F3 C46 C47 F4 -0.7(6) . . . . ?
C45 C46 C47 F4 179.4(4) . . . . ?
F3 C46 C47 C48 179.7(4) . . . . ?
C45 C46 C47 C48 -0.1(6) . . . . ?
C44 C43 C48 F5 -178.4(3) . . . . ?
Pd1 C43 C48 F5 0.8(4) . . . . ?
C44 C43 C48 C47 0.8(5) . . . . ?
Pd1 C43 C48 C47 -180.0(3) . . . . ?
C46 C47 C48 F5 179.0(3) . . . . ?
F4 C47 C48 F5 -0.5(5) . . . . ?
C46 C47 C48 C43 -0.2(6) . . . . ?
F4 C47 C48 C43 -179.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C42 H42A F2 0.95 2.53 3.184(4) 126.0 2_645




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / Et2O'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PdGermyl-BPh4
_database_code_depnum_ccdc_archive 'CCDC 2049748'
loop_
_audit_author_name
_audit_author_address
'R. Tanaka'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_date             2016-6-16
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   20.3098(6)
_cell_length_b                   15.2436(4)
_cell_length_c                   22.4220(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.8930(13)
_cell_angle_gamma                90
_cell_volume                     6708.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13217
_cell_measurement_theta_min      2.0463
_cell_measurement_theta_max      27.4855

_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             2800
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9029
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.892

_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000

_diffrn_reflns_number            49797
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.992

_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

;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             15065
_reflns_number_gt                12246
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+0.3224P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15065
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.076

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 . . .




#--------------MOLECULAR GEOMETRY------------------

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / Et2O'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GePdCl
_database_code_depnum_ccdc_archive 'CCDC 2049750'
loop_
_audit_author_name
_audit_author_address
'R. Tanaka'
;Osaka Prefecture University
Japan
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-04-20 downloaded from the CCDC.
;

_audit_creation_date             2019-6-21
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H33 Cl Ge P2 Pd'
_chemical_formula_sum            'C42 H33 Cl Ge P2 Pd'
_chemical_formula_weight         814.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   9.191(2)
_cell_length_b                   18.595(4)
_cell_length_c                   21.171(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.617(3)
_cell_angle_gamma                90
_cell_volume                     3610.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7985
_cell_measurement_theta_min      2.2172
_cell_measurement_theta_max      27.4816

_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 150(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1640
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8426
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.793

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      150(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000


_diffrn_reflns_number            42679
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998

_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

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             8251
_reflns_number_gt                7392
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+2.6318P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8251
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.044
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.070

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 . . .




#--------------MOLECULAR GEOMETRY------------------
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / n-Octane'
_chemical_properties_physical    Air-sensitive
