# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2221766'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 P2 Pd'
_chemical_formula_structural     ?
_chemical_formula_sum            'C46 H38 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         759.10
_chemical_compound_source        'see text'

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'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z

_cell_length_a                   11.949(4)
_cell_length_b                   11.507(4)
_cell_length_c                   13.750(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.32(2)
_cell_angle_gamma                90
_cell_volume                     1784.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    3674
_cell_measurement_theta_min      2.5290
_cell_measurement_theta_max      23.7020
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.643
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  80 mm
3702 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            15060
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6131
# number of observed reflections (> n sig(I))
_reflns_number_gt                5277
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2017 (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0230P)²] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983), Parsons (2013)'
_refine_ls_abs_structure_Flack   0.02(2)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ad

_refine_ls_number_reflns         6131
_refine_ls_number_parameters     444
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.068

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.22925(4) 0.53887(3) 0.79980(3) 1.000 0.0205(1) d . . .
P1 P Uani 0.39933(12) 0.55310(16) 0.75284(11) 1.000 0.0201(5) d . . .
P2 P Uani 0.24263(15) 0.33811(13) 0.81275(13) 1.000 0.0195(5) d . . .
C1 C Uani 0.1761(6) 0.7122(5) 0.7719(6) 1.000 0.037(3) d . . .
C2 C Uani 0.0708(5) 0.5243(7) 0.8330(5) 1.000 0.033(2) d . . .
C3 C Uani 0.3676(5) 0.3401(5) 0.6456(4) 1.000 0.0180(17) d . . .
C4 C Uani 0.3567(5) 0.4593(5) 0.6394(4) 1.000 0.0200(17) d . . .
C5 C Uani 0.2846(5) 0.5103(5) 0.5440(4) 1.000 0.0242(19) d . . .
C6 C Uani 0.2305(5) 0.4447(6) 0.4610(5) 1.000 0.0255(17) d . . .
C7 C Uani 0.2433(5) 0.3227(5) 0.4633(5) 1.000 0.025(2) d . . .
C8 C Uani 0.1901(6) 0.2538(6) 0.3768(5) 1.000 0.033(2) d . . .
C9 C Uani 0.2059(6) 0.1361(6) 0.3794(6) 1.000 0.037(3) d . . .
C10 C Uani 0.2744(5) 0.0832(6) 0.4715(5) 1.000 0.033(2) d . . .
C11 C Uani 0.3253(6) 0.1473(5) 0.5583(5) 1.000 0.026(2) d . . .
C12 C Uani 0.3130(5) 0.2696(5) 0.5564(5) 1.000 0.0200(19) d . . .
C13 C Uani 0.4330(6) 0.2793(5) 0.7440(5) 1.000 0.018(2) d . . .
C14 C Uani 0.3841(5) 0.2658(4) 0.8224(4) 1.000 0.0180(17) d . . .
C15 C Uani 0.4497(5) 0.2060(5) 0.9135(4) 1.000 0.0206(19) d . . .
C16 C Uani 0.5614(5) 0.1649(5) 0.9274(5) 1.000 0.024(2) d . . .
C17 C Uani 0.6148(5) 0.1769(5) 0.8502(5) 1.000 0.0219(19) d . . .
C18 C Uani 0.7281(6) 0.1317(5) 0.8610(5) 1.000 0.027(2) d . . .
C19 C Uani 0.7769(6) 0.1428(5) 0.7856(5) 1.000 0.030(2) d . . .
C20 C Uani 0.7156(5) 0.2021(5) 0.6947(5) 1.000 0.025(2) d . . .
C21 C Uani 0.6044(5) 0.2468(5) 0.6811(5) 1.000 0.0215(19) d . . .
C22 C Uani 0.5488(5) 0.2339(4) 0.7565(4) 1.000 0.0172(17) d . . .
C23 C Uani 0.4412(5) 0.6945(5) 0.7145(5) 1.000 0.0216(19) d . . .
C24 C Uani 0.4765(5) 0.7164(5) 0.6293(5) 1.000 0.026(2) d . . .
C25 C Uani 0.5128(5) 0.8265(5) 0.6122(5) 1.000 0.026(2) d . . .
C26 C Uani 0.5152(5) 0.9164(5) 0.6794(5) 1.000 0.0270(19) d . . .
C27 C Uani 0.4796(5) 0.8960(5) 0.7638(5) 1.000 0.027(2) d . . .
C28 C Uani 0.4429(6) 0.7861(6) 0.7810(6) 1.000 0.022(2) d . . .
C29 C Uani 0.5469(5) 0.5054(4) 0.8347(4) 1.000 0.0198(17) d . . .
C30 C Uani 0.6433(5) 0.5048(4) 0.7987(5) 1.000 0.026(2) d . . .
C31 C Uani 0.7541(5) 0.4699(5) 0.8615(5) 1.000 0.030(2) d . . .
C32 C Uani 0.7708(5) 0.4391(6) 0.9626(5) 1.000 0.0326(19) d . . .
C33 C Uani 0.6761(5) 0.4417(6) 0.9998(5) 1.000 0.028(2) d . . .
C34 C Uani 0.5645(5) 0.4735(4) 0.9354(5) 1.000 0.023(2) d . . .
C35 C Uani 0.2016(5) 0.2879(5) 0.9218(4) 1.000 0.0206(17) d . . .
C36 C Uani 0.2635(5) 0.3288(5) 1.0196(5) 1.000 0.027(2) d . . .
C37 C Uani 0.2268(6) 0.3075(6) 1.1020(5) 1.000 0.033(2) d . . .
C38 C Uani 0.1228(6) 0.2460(6) 1.0884(5) 1.000 0.036(2) d . . .
C39 C Uani 0.0595(6) 0.2054(7) 0.9925(6) 1.000 0.043(3) d . . .
C40 C Uani 0.0981(6) 0.2258(6) 0.9094(5) 1.000 0.034(2) d . . .
C41 C Uani 0.1386(5) 0.2663(5) 0.7025(5) 1.000 0.0233(19) d . . .
C42 C Uani 0.0588(6) 0.3304(6) 0.6248(5) 1.000 0.030(2) d . . .
C43 C Uani -0.0157(6) 0.2759(7) 0.5386(5) 1.000 0.042(3) d . . .
C44 C Uani -0.0128(7) 0.1572(7) 0.5290(6) 1.000 0.048(3) d . . .
C45 C Uani 0.0620(7) 0.0919(7) 0.6058(6) 1.000 0.048(3) d . . .
C46 C Uani 0.1379(6) 0.1461(5) 0.6913(6) 1.000 0.034(3) d . . .
H1A H Uiso 0.22515 0.75121 0.73700 1.000 0.0550 c RU . .
H1B H Uiso 0.18566 0.75125 0.83744 1.000 0.0550 c RU . .
H1C H Uiso 0.09273 0.71528 0.72806 1.000 0.0550 c RU . .
H2A H Uiso 0.03077 0.59984 0.82316 1.000 0.0480 c RU . .
H2B H Uiso 0.08843 0.49919 0.90467 1.000 0.0480 c RU . .
H2C H Uiso 0.01912 0.46696 0.78682 1.000 0.0480 c RU . .
H5 H Uiso 0.27500 0.59227 0.53945 1.000 0.0300 c RU . .
H6 H Uiso 0.18250 0.48125 0.39928 1.000 0.0310 c RU . .
H8 H Uiso 0.14177 0.28957 0.31485 1.000 0.0390 c RU . .
H9 H Uiso 0.17078 0.09062 0.31926 1.000 0.0440 c RU . .
H10 H Uiso 0.28565 0.00135 0.47363 1.000 0.0400 c RU . .
H11 H Uiso 0.36937 0.10954 0.62059 1.000 0.0310 c RU . .
H15 H Uiso 0.41546 0.19418 0.96597 1.000 0.0240 c RU . .
H16 H Uiso 0.60404 0.12737 0.99030 1.000 0.0290 c RU . .
H18 H Uiso 0.77122 0.09238 0.92282 1.000 0.0320 c RU . .
H19 H Uiso 0.85273 0.11038 0.79440 1.000 0.0360 c RU . .
H20 H Uiso 0.75063 0.21162 0.64242 1.000 0.0300 c RU . .
H21 H Uiso 0.56403 0.28741 0.61925 1.000 0.0260 c RU . .
H24 H Uiso 0.47552 0.65532 0.58258 1.000 0.0310 c RU . .
H25 H Uiso 0.53636 0.84033 0.55361 1.000 0.0310 c RU . .
H26 H Uiso 0.54117 0.99154 0.66780 1.000 0.0330 c RU . .
H27 H Uiso 0.48032 0.95746 0.81005 1.000 0.0320 c RU . .
H28 H Uiso 0.41838 0.77306 0.83913 1.000 0.0260 c RU . .
H30 H Uiso 0.63250 0.52885 0.73006 1.000 0.0310 c RU . .
H31 H Uiso 0.81845 0.46697 0.83546 1.000 0.0360 c RU . .
H32 H Uiso 0.84716 0.41609 1.00659 1.000 0.0390 c RU . .
H33 H Uiso 0.68797 0.42166 1.06953 1.000 0.0340 c RU . .
H34 H Uiso 0.49949 0.47337 0.96072 1.000 0.0280 c RU . .
H36 H Uiso 0.33353 0.37301 1.02966 1.000 0.0330 c RU . .
H37 H Uiso 0.27250 0.33468 1.16857 1.000 0.0390 c RU . .
H38 H Uiso 0.09582 0.23235 1.14510 1.000 0.0430 c RU . .
H39 H Uiso -0.01154 0.16292 0.98269 1.000 0.0520 c RU . .
H40 H Uiso 0.05334 0.19689 0.84328 1.000 0.0410 c RU . .
H42 H Uiso 0.05558 0.41245 0.63100 1.000 0.0370 c RU . .
H43 H Uiso -0.06957 0.32056 0.48533 1.000 0.0510 c RU . .
H44 H Uiso -0.06327 0.12048 0.46850 1.000 0.0590 c RU . .
H45 H Uiso 0.06174 0.00963 0.60027 1.000 0.0580 c RU . .
H46 H Uiso 0.19119 0.10032 0.74399 1.000 0.0420 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3329(18) . . yes
Pd1 P2 2.3185(17) . . yes
Pd1 C1 2.090(6) . . yes
Pd1 C2 2.096(6) . . yes
P1 C4 1.825(6) . . yes
P1 C23 1.830(6) . . yes
P1 C29 1.834(6) . . yes
P2 C14 1.849(6) . . yes
P2 C35 1.819(6) . . yes
P2 C41 1.811(7) . . yes
C3 C4 1.378(8) . . no
C3 C12 1.435(8) . . no
C3 C13 1.494(8) . . no
C4 C5 1.435(8) . . no
C5 C6 1.342(9) . . no
C6 C7 1.411(9) . . no
C7 C8 1.395(9) . . no
C7 C12 1.414(9) . . no
C8 C9 1.366(10) . . no
C9 C10 1.399(10) . . no
C10 C11 1.363(9) . . no
C11 C12 1.414(8) . . no
C13 C14 1.394(9) . . no
C13 C22 1.435(9) . . no
C14 C15 1.417(7) . . no
C15 C16 1.369(9) . . no
C16 C17 1.415(9) . . no
C17 C18 1.412(10) . . no
C17 C22 1.428(8) . . no
C18 C19 1.353(10) . . no
C19 C20 1.400(9) . . no
C20 C21 1.379(9) . . no
C21 C22 1.412(9) . . no
C23 C24 1.393(9) . . no
C23 C28 1.391(10) . . no
C24 C25 1.384(8) . . no
C25 C26 1.381(9) . . no
C26 C27 1.382(9) . . no
C27 C28 1.384(9) . . no
C29 C30 1.396(9) . . no
C29 C34 1.380(8) . . no
C30 C31 1.380(9) . . no
C31 C32 1.384(9) . . no
C32 C33 1.388(9) . . no
C33 C34 1.384(9) . . no
C35 C36 1.385(8) . . no
C35 C40 1.389(10) . . no
C36 C37 1.366(9) . . no
C37 C38 1.388(10) . . no
C38 C39 1.367(10) . . no
C39 C40 1.386(10) . . no
C41 C42 1.386(9) . . no
C41 C46 1.391(8) . . no
C42 C43 1.376(10) . . no
C43 C44 1.374(11) . . no
C44 C45 1.362(11) . . no
C45 C46 1.374(11) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 92.69(7) . . . yes
P1 Pd1 C1 97.0(2) . . . yes
P1 Pd1 C2 176.68(18) . . . yes
P2 Pd1 C1 166.9(2) . . . yes
P2 Pd1 C2 87.0(2) . . . yes
C1 Pd1 C2 82.8(3) . . . yes
Pd1 P1 C4 99.9(2) . . . yes
Pd1 P1 C23 119.2(2) . . . yes
Pd1 P1 C29 123.90(19) . . . yes
C4 P1 C23 107.8(3) . . . yes
C4 P1 C29 106.7(3) . . . yes
C23 P1 C29 98.3(3) . . . yes
Pd1 P2 C14 119.48(18) . . . yes
Pd1 P2 C35 110.4(2) . . . yes
Pd1 P2 C41 112.3(2) . . . yes
C14 P2 C35 106.7(3) . . . yes
C14 P2 C41 102.3(3) . . . yes
C35 P2 C41 104.3(3) . . . yes
C4 C3 C12 120.2(5) . . . no
C4 C3 C13 122.2(5) . . . no
C12 C3 C13 117.6(5) . . . no
P1 C4 C3 122.8(4) . . . yes
P1 C4 C5 116.9(4) . . . yes
C3 C4 C5 118.7(5) . . . no
C4 C5 C6 121.5(6) . . . no
C5 C6 C7 121.5(6) . . . no
C6 C7 C8 122.1(6) . . . no
C6 C7 C12 118.5(6) . . . no
C8 C7 C12 119.5(5) . . . no
C7 C8 C9 121.4(6) . . . no
C8 C9 C10 119.3(7) . . . no
C9 C10 C11 121.0(6) . . . no
C10 C11 C12 120.6(6) . . . no
C3 C12 C7 119.6(5) . . . no
C3 C12 C11 122.1(6) . . . no
C7 C12 C11 118.2(6) . . . no
C3 C13 C14 121.7(6) . . . no
C3 C13 C22 118.3(6) . . . no
C14 C13 C22 120.1(5) . . . no
P2 C14 C13 120.1(4) . . . yes
P2 C14 C15 120.5(4) . . . yes
C13 C14 C15 119.1(6) . . . no
C14 C15 C16 121.3(5) . . . no
C15 C16 C17 121.5(6) . . . no
C16 C17 C18 122.7(6) . . . no
C16 C17 C22 118.1(6) . . . no
C18 C17 C22 119.2(6) . . . no
C17 C18 C19 121.7(6) . . . no
C18 C19 C20 120.0(7) . . . no
C19 C20 C21 120.0(6) . . . no
C20 C21 C22 121.9(6) . . . no
C13 C22 C17 119.9(5) . . . no
C13 C22 C21 122.9(5) . . . no
C17 C22 C21 117.2(6) . . . no
P1 C23 C24 126.2(5) . . . yes
P1 C23 C28 115.5(5) . . . yes
C24 C23 C28 118.2(6) . . . no
C23 C24 C25 120.5(6) . . . no
C24 C25 C26 120.7(6) . . . no
C25 C26 C27 119.4(5) . . . no
C26 C27 C28 120.1(6) . . . no
C23 C28 C27 121.1(7) . . . no
P1 C29 C30 121.5(4) . . . yes
P1 C29 C34 119.5(5) . . . yes
C30 C29 C34 119.0(6) . . . no
C29 C30 C31 120.9(6) . . . no
C30 C31 C32 119.5(6) . . . no
C31 C32 C33 120.0(6) . . . no
C32 C33 C34 120.0(6) . . . no
C29 C34 C33 120.5(6) . . . no
P2 C35 C36 119.3(5) . . . yes
P2 C35 C40 122.3(4) . . . yes
C36 C35 C40 117.5(5) . . . no
C35 C36 C37 122.0(6) . . . no
C36 C37 C38 119.9(6) . . . no
C37 C38 C39 119.3(7) . . . no
C38 C39 C40 120.6(7) . . . no
C35 C40 C39 120.8(6) . . . no
P2 C41 C42 120.6(5) . . . yes
P2 C41 C46 121.6(5) . . . yes
C42 C41 C46 117.8(6) . . . no
C41 C42 C43 120.4(6) . . . no
C42 C43 C44 120.4(7) . . . no
C43 C44 C45 120.3(7) . . . no
C44 C45 C46 119.4(7) . . . no
C41 C46 C45 121.6(7) . . . no
Pd1 C1 H1A 109.00 . . . no
Pd1 C1 H1B 109.00 . . . no
Pd1 C1 H1C 109.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 110.00 . . . no
Pd1 C2 H2A 110.00 . . . no
Pd1 C2 H2B 109.00 . . . no
Pd1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 119.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C14 C15 H15 119.00 . . . no
C16 C15 H15 119.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 119.00 . . . no
C22 C21 H21 119.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C23 C28 H28 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 120.00 . . . no
C43 C44 H44 120.00 . . . no
C45 C44 H44 120.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C41 C46 H46 119.00 . . . no
C45 C46 H46 119.00 . . . no

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
P2 Pd1 P1 C4 56.8(2) . . . . no
P2 Pd1 P1 C23 173.7(2) . . . . no
P2 Pd1 P1 C29 -61.2(2) . . . . no
C1 Pd1 P1 C4 -114.4(3) . . . . no
C1 Pd1 P1 C23 2.5(3) . . . . no
C1 Pd1 P1 C29 127.6(3) . . . . no
P1 Pd1 P2 C14 17.1(2) . . . . no
P1 Pd1 P2 C35 141.4(2) . . . . no
P1 Pd1 P2 C41 -102.6(2) . . . . no
C2 Pd1 P2 C14 -166.2(3) . . . . no
C2 Pd1 P2 C35 -42.0(3) . . . . no
C2 Pd1 P2 C41 74.1(3) . . . . no
Pd1 P1 C4 C3 -82.6(5) . . . . no
Pd1 P1 C4 C5 82.7(5) . . . . no
C23 P1 C4 C3 152.2(5) . . . . no
C23 P1 C4 C5 -42.5(6) . . . . no
C29 P1 C4 C3 47.5(6) . . . . no
C29 P1 C4 C5 -147.2(5) . . . . no
Pd1 P1 C23 C24 -134.2(5) . . . . no
Pd1 P1 C23 C28 49.3(6) . . . . no
C4 P1 C23 C24 -21.4(7) . . . . no
C4 P1 C23 C28 162.0(5) . . . . no
C29 P1 C23 C24 89.2(6) . . . . no
C29 P1 C23 C28 -87.4(6) . . . . no
Pd1 P1 C29 C30 173.3(3) . . . . no
Pd1 P1 C29 C34 -9.2(5) . . . . no
C4 P1 C29 C30 58.5(5) . . . . no
C4 P1 C29 C34 -124.0(4) . . . . no
C23 P1 C29 C30 -52.9(5) . . . . no
C23 P1 C29 C34 124.6(4) . . . . no
Pd1 P2 C14 C13 -59.6(5) . . . . no
Pd1 P2 C14 C15 114.1(4) . . . . no
C35 P2 C14 C13 174.4(4) . . . . no
C35 P2 C14 C15 -12.0(5) . . . . no
C41 P2 C14 C13 65.1(5) . . . . no
C41 P2 C14 C15 -121.2(5) . . . . no
Pd1 P2 C35 C36 -57.9(5) . . . . no
Pd1 P2 C35 C40 110.8(5) . . . . no
C14 P2 C35 C36 73.4(5) . . . . no
C14 P2 C35 C40 -118.0(5) . . . . no
C41 P2 C35 C36 -178.8(5) . . . . no
C41 P2 C35 C40 -10.1(6) . . . . no
Pd1 P2 C41 C42 -3.0(6) . . . . no
Pd1 P2 C41 C46 175.3(5) . . . . no
C14 P2 C41 C42 -132.3(6) . . . . no
C14 P2 C41 C46 45.9(6) . . . . no
C35 P2 C41 C42 116.7(6) . . . . no
C35 P2 C41 C46 -65.1(6) . . . . no
C12 C3 C4 P1 168.5(5) . . . . no
C12 C3 C4 C5 3.4(9) . . . . no
C13 C3 C4 P1 -10.1(9) . . . . no
C13 C3 C4 C5 -175.2(6) . . . . no
C4 C3 C12 C7 -2.9(9) . . . . no
C4 C3 C12 C11 177.8(6) . . . . no
C13 C3 C12 C7 175.7(6) . . . . no
C13 C3 C12 C11 -3.6(9) . . . . no
C4 C3 C13 C14 75.8(8) . . . . no
C4 C3 C13 C22 -104.4(7) . . . . no
C12 C3 C13 C14 -102.7(7) . . . . no
C12 C3 C13 C22 77.0(7) . . . . no
P1 C4 C5 C6 -167.5(5) . . . . no
C3 C4 C5 C6 -1.6(9) . . . . no
C4 C5 C6 C7 -0.9(10) . . . . no
C5 C6 C7 C8 -178.3(7) . . . . no
C5 C6 C7 C12 1.3(10) . . . . no
C6 C7 C8 C9 178.2(7) . . . . no
C12 C7 C8 C9 -1.4(11) . . . . no
C6 C7 C12 C3 0.6(9) . . . . no
C6 C7 C12 C11 179.9(6) . . . . no
C8 C7 C12 C3 -179.8(6) . . . . no
C8 C7 C12 C11 -0.5(10) . . . . no
C7 C8 C9 C10 1.7(11) . . . . no
C8 C9 C10 C11 0.0(11) . . . . no
C9 C10 C11 C12 -2.0(11) . . . . no
C10 C11 C12 C3 -178.5(6) . . . . no
C10 C11 C12 C7 2.2(10) . . . . no
C3 C13 C14 P2 -7.1(8) . . . . no
C3 C13 C14 C15 179.2(5) . . . . no
C22 C13 C14 P2 173.2(4) . . . . no
C22 C13 C14 C15 -0.6(8) . . . . no
C3 C13 C22 C17 179.0(5) . . . . no
C3 C13 C22 C21 1.6(8) . . . . no
C14 C13 C22 C17 -1.2(8) . . . . no
C14 C13 C22 C21 -178.6(5) . . . . no
P2 C14 C15 C16 -171.5(4) . . . . no
C13 C14 C15 C16 2.3(8) . . . . no
C14 C15 C16 C17 -2.1(9) . . . . no
C15 C16 C17 C18 -177.7(6) . . . . no
C15 C16 C17 C22 0.2(9) . . . . no
C16 C17 C18 C19 179.1(6) . . . . no
C22 C17 C18 C19 1.2(9) . . . . no
C16 C17 C22 C13 1.4(8) . . . . no
C16 C17 C22 C21 178.9(5) . . . . no
C18 C17 C22 C13 179.4(5) . . . . no
C18 C17 C22 C21 -3.1(8) . . . . no
C17 C18 C19 C20 1.1(9) . . . . no
C18 C19 C20 C21 -1.5(9) . . . . no
C19 C20 C21 C22 -0.5(9) . . . . no
C20 C21 C22 C13 -179.8(5) . . . . no
C20 C21 C22 C17 2.8(8) . . . . no
P1 C23 C24 C25 -176.1(5) . . . . no
C28 C23 C24 C25 0.4(10) . . . . no
P1 C23 C28 C27 176.3(6) . . . . no
C24 C23 C28 C27 -0.6(10) . . . . no
C23 C24 C25 C26 0.3(10) . . . . no
C24 C25 C26 C27 -0.7(10) . . . . no
C25 C26 C27 C28 0.5(10) . . . . no
C26 C27 C28 C23 0.1(11) . . . . no
P1 C29 C30 C31 179.3(4) . . . . no
C34 C29 C30 C31 1.8(7) . . . . no
P1 C29 C34 C33 -177.4(4) . . . . no
C30 C29 C34 C33 0.2(8) . . . . no
C29 C30 C31 C32 -2.4(8) . . . . no
C30 C31 C32 C33 1.0(9) . . . . no
C31 C32 C33 C34 0.9(10) . . . . no
C32 C33 C34 C29 -1.5(9) . . . . no
P2 C35 C36 C37 170.6(5) . . . . no
C40 C35 C36 C37 1.4(9) . . . . no
P2 C35 C40 C39 -169.3(6) . . . . no
C36 C35 C40 C39 -0.4(10) . . . . no
C35 C36 C37 C38 -1.9(10) . . . . no
C36 C37 C38 C39 1.3(11) . . . . no
C37 C38 C39 C40 -0.4(11) . . . . no
C38 C39 C40 C35 -0.1(11) . . . . no
P2 C41 C42 C43 176.5(6) . . . . no
C46 C41 C42 C43 -1.8(10) . . . . no
P2 C41 C46 C45 -177.5(6) . . . . no
C42 C41 C46 C45 0.8(11) . . . . no
C41 C42 C43 C44 0.7(11) . . . . no
C42 C43 C44 C45 1.5(12) . . . . no
C43 C44 C45 C46 -2.5(13) . . . . no
C44 C45 C46 C41 1.4(12) . . . . no


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2221767'
loop_
_audit_author_name
_audit_author_address
'Christian Jandl'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-02-26 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 P2 Pd'
_chemical_formula_structural     ?
_chemical_formula_sum            'C46 H38 P2 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         759.10
_chemical_compound_source        'see text'

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'
Pd Pd -0.9988 1.0072 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z

_cell_length_a                   11.8884(6)
_cell_length_b                   11.4981(5)
_cell_length_c                   13.7715(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.110(2)
_cell_angle_gamma                90
_cell_volume                     1778.74(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    103
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.3637
_cell_measurement_theta_max      25.6941
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.645
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-20 s per frame
dx                                  34 mm
1654 frames measured in 5 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      103
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            39950
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6493
# number of observed reflections (> n sig(I))
_reflns_number_gt                5995
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0201P)²+0.5977P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 'Flack (1983), Parsons (2013)'
_refine_ls_abs_structure_Flack   -0.034(12)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ad

_refine_ls_number_reflns         6493
_refine_ls_number_parameters     444
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.22973(2) 0.46112(3) 0.80027(2) 1.000 0.0118(1) d . . .
P1 P Uani 0.24322(10) 0.66168(10) 0.81336(9) 1.000 0.0111(3) d . . .
P2 P Uani 0.39946(9) 0.44648(12) 0.75297(8) 1.000 0.0117(3) d . . .
C1 C Uani 0.0711(4) 0.4769(6) 0.8338(4) 1.000 0.0256(16) d . . .
C2 C Uani 0.1763(4) 0.2864(4) 0.7716(4) 1.000 0.0249(17) d . . .
C3 C Uani 0.4331(4) 0.7208(4) 0.7446(3) 1.000 0.0089(12) d . . .
C4 C Uani 0.3836(3) 0.7338(3) 0.8219(3) 1.000 0.0103(11) d . . .
C5 C Uani 0.4493(3) 0.7937(3) 0.9132(3) 1.000 0.0127(12) d . . .
C6 C Uani 0.5608(4) 0.8355(4) 0.9267(3) 1.000 0.0146(12) d . . .
C7 C Uani 0.6137(4) 0.8237(4) 0.8493(3) 1.000 0.0134(12) d . . .
C8 C Uani 0.7283(4) 0.8690(4) 0.8605(4) 1.000 0.0170(14) d . . .
C9 C Uani 0.7770(4) 0.8576(4) 0.7853(4) 1.000 0.0209(16) d . . .
C10 C Uani 0.7147(4) 0.7974(4) 0.6937(3) 1.000 0.0186(12) d . . .
C11 C Uani 0.6039(4) 0.7536(4) 0.6803(3) 1.000 0.0148(12) d . . .
C12 C Uani 0.5493(3) 0.7661(3) 0.7569(3) 1.000 0.0113(11) d . . .
C13 C Uani 0.3670(3) 0.6590(4) 0.6458(3) 1.000 0.0100(11) d . . .
C14 C Uani 0.3560(3) 0.5404(3) 0.6396(3) 1.000 0.0114(11) d . . .
C15 C Uani 0.2842(3) 0.4882(3) 0.5445(3) 1.000 0.0152(13) d . . .
C16 C Uani 0.2306(3) 0.5552(4) 0.4613(3) 1.000 0.0181(11) d . . .
C17 C Uani 0.2432(4) 0.6767(4) 0.4638(3) 1.000 0.0163(14) d . . .
C18 C Uani 0.1895(4) 0.7465(4) 0.3766(3) 1.000 0.0237(14) d . . .
C19 C Uani 0.2058(4) 0.8639(4) 0.3801(4) 1.000 0.0264(17) d . . .
C20 C Uani 0.2745(4) 0.9176(4) 0.4720(4) 1.000 0.0251(14) d . . .
C21 C Uani 0.3247(4) 0.8523(4) 0.5583(4) 1.000 0.0187(14) d . . .
C22 C Uani 0.3125(3) 0.7302(4) 0.5566(3) 1.000 0.0125(11) d . . .
C23 C Uani 0.2019(3) 0.7128(3) 0.9220(3) 1.000 0.0136(12) d . . .
C24 C Uani 0.2648(4) 0.6720(4) 1.0195(3) 1.000 0.0181(12) d . . .
C25 C Uani 0.2272(4) 0.6936(4) 1.1021(4) 1.000 0.0233(16) d . . .
C26 C Uani 0.1231(4) 0.7542(4) 1.0885(4) 1.000 0.0262(14) d . . .
C27 C Uani 0.0593(4) 0.7945(5) 0.9922(4) 1.000 0.0324(17) d . . .
C28 C Uani 0.0985(4) 0.7749(4) 0.9100(3) 1.000 0.0235(14) d . . .
C29 C Uani 0.1386(4) 0.7337(4) 0.7030(3) 1.000 0.0155(12) d . . .
C30 C Uani 0.0593(4) 0.6683(4) 0.6255(3) 1.000 0.0226(16) d . . .
C31 C Uani -0.0155(4) 0.7234(5) 0.5385(4) 1.000 0.0349(19) d . . .
C32 C Uani -0.0136(5) 0.8418(5) 0.5290(4) 1.000 0.0362(19) d . . .
C33 C Uani 0.0628(4) 0.9078(5) 0.6061(4) 1.000 0.0359(19) d . . .
C34 C Uani 0.1383(4) 0.8538(4) 0.6920(4) 1.000 0.0252(16) d . . .
C35 C Uani 0.5471(4) 0.4949(3) 0.8344(3) 1.000 0.0129(11) d . . .
C36 C Uani 0.5646(4) 0.5264(3) 0.9357(3) 1.000 0.0144(12) d . . .
C37 C Uani 0.6765(4) 0.5579(4) 0.9999(3) 1.000 0.0205(12) d . . .
C38 C Uani 0.7706(4) 0.5606(4) 0.9627(3) 1.000 0.0244(14) d . . .
C39 C Uani 0.7544(4) 0.5301(4) 0.8615(4) 1.000 0.0221(16) d . . .
C40 C Uani 0.6433(4) 0.4951(3) 0.7985(3) 1.000 0.0172(14) d . . .
C41 C Uani 0.4406(3) 0.3053(3) 0.7135(3) 1.000 0.0140(12) d . . .
C42 C Uani 0.4433(4) 0.2140(4) 0.7812(4) 1.000 0.0147(14) d . . .
C43 C Uani 0.4800(4) 0.1046(4) 0.7632(4) 1.000 0.0189(14) d . . .
C44 C Uani 0.5153(3) 0.0831(4) 0.6789(3) 1.000 0.0177(12) d . . .
C45 C Uani 0.5130(4) 0.1735(4) 0.6117(3) 1.000 0.0168(12) d . . .
C46 C Uani 0.4765(3) 0.2841(4) 0.6289(3) 1.000 0.0158(12) d . . .
H1A H Uiso 0.02675 0.54483 0.79801 1.000 0.0380 c RU . .
H1B H Uiso 0.08932 0.48666 0.90811 1.000 0.0380 c RU . .
H1C H Uiso 0.02288 0.40675 0.81113 1.000 0.0380 c RU . .
H2A H Uiso 0.09314 0.28323 0.72679 1.000 0.0370 c RU . .
H2B H Uiso 0.18423 0.24726 0.83669 1.000 0.0370 c RU . .
H2C H Uiso 0.22680 0.24725 0.73782 1.000 0.0370 c RU . .
H5 H Uiso 0.41482 0.80493 0.96575 1.000 0.0150 c RU . .
H6 H Uiso 0.60352 0.87318 0.98930 1.000 0.0180 c RU . .
H8 H Uiso 0.77153 0.90812 0.92219 1.000 0.0200 c RU . .
H9 H Uiso 0.85309 0.88996 0.79372 1.000 0.0250 c RU . .
H10 H Uiso 0.75013 0.78752 0.64155 1.000 0.0220 c RU . .
H11 H Uiso 0.56264 0.71385 0.61834 1.000 0.0180 c RU . .
H15 H Uiso 0.27431 0.40616 0.54012 1.000 0.0180 c RU . .
H16 H Uiso 0.18313 0.51895 0.39949 1.000 0.0210 c RU . .
H18 H Uiso 0.14141 0.71106 0.31453 1.000 0.0280 c RU . .
H19 H Uiso 0.17063 0.90955 0.32029 1.000 0.0320 c RU . .
H20 H Uiso 0.28615 0.99944 0.47415 1.000 0.0300 c RU . .
H21 H Uiso 0.36855 0.88989 0.62068 1.000 0.0220 c RU . .
H24 H Uiso 0.33535 0.62810 1.02941 1.000 0.0210 c RU . .
H25 H Uiso 0.27289 0.66674 1.16858 1.000 0.0280 c RU . .
H26 H Uiso 0.09575 0.76793 1.14503 1.000 0.0310 c RU . .
H27 H Uiso -0.01257 0.83627 0.98229 1.000 0.0390 c RU . .
H28 H Uiso 0.05400 0.80438 0.84423 1.000 0.0280 c RU . .
H30 H Uiso 0.05634 0.58617 0.63195 1.000 0.0270 c RU . .
H31 H Uiso -0.06856 0.67841 0.48505 1.000 0.0410 c RU . .
H32 H Uiso -0.06507 0.87858 0.46918 1.000 0.0430 c RU . .
H33 H Uiso 0.06351 0.99004 0.60006 1.000 0.0430 c RU . .
H34 H Uiso 0.19117 0.89958 0.74485 1.000 0.0300 c RU . .
H36 H Uiso 0.49920 0.52624 0.96097 1.000 0.0170 c RU . .
H37 H Uiso 0.68830 0.57770 1.06954 1.000 0.0250 c RU . .
H38 H Uiso 0.84716 0.58353 1.00646 1.000 0.0300 c RU . .
H39 H Uiso 0.81930 0.53320 0.83572 1.000 0.0270 c RU . .
H40 H Uiso 0.63269 0.47102 0.73010 1.000 0.0200 c RU . .
H42 H Uiso 0.41983 0.22731 0.83990 1.000 0.0170 c RU . .
H43 H Uiso 0.48102 0.04310 0.80961 1.000 0.0230 c RU . .
H44 H Uiso 0.54083 0.00771 0.66711 1.000 0.0210 c RU . .
H45 H Uiso 0.53663 0.15959 0.55318 1.000 0.0200 c RU . .
H46 H Uiso 0.47611 0.34542 0.58254 1.000 0.0190 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3146(12) . . yes
Pd1 P2 2.3205(12) . . yes
Pd1 C1 2.091(5) . . yes
Pd1 C2 2.105(5) . . yes
P1 C4 1.833(4) . . yes
P1 C23 1.818(4) . . yes
P1 C29 1.818(4) . . yes
P2 C14 1.828(4) . . yes
P2 C35 1.833(5) . . yes
P2 C41 1.829(4) . . yes
C3 C4 1.383(6) . . no
C3 C12 1.434(6) . . no
C3 C13 1.508(6) . . no
C4 C5 1.422(5) . . no
C5 C6 1.364(6) . . no
C6 C7 1.410(6) . . no
C7 C8 1.419(7) . . no
C7 C12 1.416(6) . . no
C8 C9 1.348(7) . . no
C9 C10 1.417(7) . . no
C10 C11 1.365(7) . . no
C11 C12 1.415(6) . . no
C13 C14 1.370(6) . . no
C13 C22 1.442(6) . . no
C14 C15 1.440(5) . . no
C15 C16 1.354(6) . . no
C16 C17 1.404(7) . . no
C17 C18 1.411(6) . . no
C17 C22 1.415(6) . . no
C18 C19 1.362(7) . . no
C19 C20 1.405(7) . . no
C20 C21 1.367(7) . . no
C21 C22 1.411(7) . . no
C23 C24 1.387(6) . . no
C23 C28 1.384(6) . . no
C24 C25 1.374(7) . . no
C25 C26 1.379(7) . . no
C26 C27 1.375(7) . . no
C27 C28 1.377(7) . . no
C29 C30 1.391(6) . . no
C29 C34 1.389(7) . . no
C30 C31 1.389(7) . . no
C31 C32 1.369(8) . . no
C32 C33 1.377(8) . . no
C33 C34 1.377(7) . . no
C35 C36 1.390(6) . . no
C35 C40 1.387(7) . . no
C36 C37 1.383(6) . . no
C37 C38 1.375(7) . . no
C38 C39 1.388(7) . . no
C39 C40 1.382(7) . . no
C41 C42 1.397(6) . . no
C41 C46 1.387(5) . . no
C42 C43 1.380(7) . . no
C43 C44 1.380(6) . . no
C44 C45 1.386(6) . . no
C45 C46 1.389(6) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C21 H21 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C37 H37 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C42 H42 0.9500 . . no
C43 H43 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C46 H46 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 92.85(5) . . . yes
P1 Pd1 C1 86.61(19) . . . yes
P1 Pd1 C2 167.02(14) . . . yes
P2 Pd1 C1 176.58(15) . . . yes
P2 Pd1 C2 96.60(14) . . . yes
C1 Pd1 C2 83.4(2) . . . yes
Pd1 P1 C4 119.62(13) . . . yes
Pd1 P1 C23 110.83(12) . . . yes
Pd1 P1 C29 112.19(15) . . . yes
C4 P1 C23 106.65(18) . . . yes
C4 P1 C29 101.9(2) . . . yes
C23 P1 C29 104.21(19) . . . yes
Pd1 P2 C14 99.69(13) . . . yes
Pd1 P2 C35 123.56(15) . . . yes
Pd1 P2 C41 119.32(13) . . . yes
C14 P2 C35 106.82(18) . . . yes
C14 P2 C41 107.39(17) . . . yes
C35 P2 C41 98.96(18) . . . yes
C4 C3 C12 120.4(4) . . . no
C4 C3 C13 121.2(4) . . . no
C12 C3 C13 118.4(4) . . . no
P1 C4 C3 120.7(3) . . . yes
P1 C4 C5 120.1(3) . . . yes
C3 C4 C5 119.0(4) . . . no
C4 C5 C6 121.3(4) . . . no
C5 C6 C7 121.1(4) . . . no
C6 C7 C8 122.2(4) . . . no
C6 C7 C12 118.7(4) . . . no
C8 C7 C12 119.1(4) . . . no
C7 C8 C9 121.3(5) . . . no
C8 C9 C10 120.1(5) . . . no
C9 C10 C11 120.0(4) . . . no
C10 C11 C12 121.3(4) . . . no
C3 C12 C7 119.5(4) . . . no
C3 C12 C11 122.3(4) . . . no
C7 C12 C11 118.2(4) . . . no
C3 C13 C14 122.4(4) . . . no
C3 C13 C22 117.2(4) . . . no
C14 C13 C22 120.3(4) . . . no
P2 C14 C13 122.7(3) . . . yes
P2 C14 C15 116.6(3) . . . yes
C13 C14 C15 119.2(3) . . . no
C14 C15 C16 120.5(3) . . . no
C15 C16 C17 121.9(4) . . . no
C16 C17 C18 122.0(4) . . . no
C16 C17 C22 118.7(4) . . . no
C18 C17 C22 119.3(4) . . . no
C17 C18 C19 120.9(4) . . . no
C18 C19 C20 120.1(4) . . . no
C19 C20 C21 120.1(4) . . . no
C20 C21 C22 121.3(4) . . . no
C13 C22 C17 119.3(4) . . . no
C13 C22 C21 122.4(4) . . . no
C17 C22 C21 118.3(4) . . . no
P1 C23 C24 118.8(3) . . . yes
P1 C23 C28 122.5(3) . . . yes
C24 C23 C28 117.8(4) . . . no
C23 C24 C25 121.5(4) . . . no
C24 C25 C26 120.0(5) . . . no
C25 C26 C27 119.3(5) . . . no
C26 C27 C28 120.6(5) . . . no
C23 C28 C27 120.9(4) . . . no
P1 C29 C30 120.1(3) . . . yes
P1 C29 C34 121.4(3) . . . yes
C30 C29 C34 118.5(4) . . . no
C29 C30 C31 119.8(4) . . . no
C30 C31 C32 120.7(5) . . . no
C31 C32 C33 120.1(5) . . . no
C32 C33 C34 119.6(5) . . . no
C29 C34 C33 121.3(5) . . . no
P2 C35 C36 119.5(4) . . . yes
P2 C35 C40 121.3(3) . . . yes
C36 C35 C40 119.2(4) . . . no
C35 C36 C37 120.4(4) . . . no
C36 C37 C38 119.8(4) . . . no
C37 C38 C39 120.4(4) . . . no
C38 C39 C40 119.6(5) . . . no
C35 C40 C39 120.5(4) . . . no
P2 C41 C42 114.7(3) . . . yes
P2 C41 C46 126.3(3) . . . yes
C42 C41 C46 118.8(4) . . . no
C41 C42 C43 120.3(5) . . . no
C42 C43 C44 121.0(5) . . . no
C43 C44 C45 118.9(4) . . . no
C44 C45 C46 120.8(4) . . . no
C41 C46 C45 120.2(4) . . . no
Pd1 C1 H1A 109.00 . . . no
Pd1 C1 H1B 109.00 . . . no
Pd1 C1 H1C 110.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
Pd1 C2 H2A 110.00 . . . no
Pd1 C2 H2B 110.00 . . . no
Pd1 C2 H2C 109.00 . . . no
H2A C2 H2B 110.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 119.00 . . . no
C7 C6 H6 119.00 . . . no
C7 C8 H8 119.00 . . . no
C9 C8 H8 119.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 119.00 . . . no
C17 C16 H16 119.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C20 C21 H21 119.00 . . . no
C22 C21 H21 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C23 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C30 H30 120.00 . . . no
C31 C30 H30 120.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 119.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
C36 C37 H37 120.00 . . . no
C38 C37 H37 120.00 . . . no
C37 C38 H38 120.00 . . . no
C39 C38 H38 120.00 . . . no
C38 C39 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C35 C40 H40 120.00 . . . no
C39 C40 H40 120.00 . . . no
C41 C42 H42 120.00 . . . no
C43 C42 H42 120.00 . . . no
C42 C43 H43 120.00 . . . no
C44 C43 H43 119.00 . . . no
C43 C44 H44 121.00 . . . no
C45 C44 H44 121.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C41 C46 H46 120.00 . . . no
C45 C46 H46 120.00 . . . no

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
P2 Pd1 P1 C4 -16.83(16) . . . . no
P2 Pd1 P1 C23 -141.52(14) . . . . no
P2 Pd1 P1 C29 102.45(17) . . . . no
C1 Pd1 P1 C4 166.6(2) . . . . no
C1 Pd1 P1 C23 41.9(2) . . . . no
C1 Pd1 P1 C29 -74.2(2) . . . . no
P1 Pd1 P2 C14 -56.92(13) . . . . no
P1 Pd1 P2 C35 60.82(15) . . . . no
P1 Pd1 P2 C41 -173.25(15) . . . . no
C2 Pd1 P2 C14 114.15(19) . . . . no
C2 Pd1 P2 C35 -128.1(2) . . . . no
C2 Pd1 P2 C41 -2.2(2) . . . . no
Pd1 P1 C4 C3 59.1(4) . . . . no
Pd1 P1 C4 C5 -114.2(3) . . . . no
C23 P1 C4 C3 -174.2(3) . . . . no
C23 P1 C4 C5 12.5(3) . . . . no
C29 P1 C4 C3 -65.2(4) . . . . no
C29 P1 C4 C5 121.5(3) . . . . no
Pd1 P1 C23 C24 58.2(3) . . . . no
Pd1 P1 C23 C28 -110.6(3) . . . . no
C4 P1 C23 C24 -73.5(4) . . . . no
C4 P1 C23 C28 117.6(4) . . . . no
C29 P1 C23 C24 179.1(3) . . . . no
C29 P1 C23 C28 10.3(4) . . . . no
Pd1 P1 C29 C30 2.6(4) . . . . no
Pd1 P1 C29 C34 -175.1(4) . . . . no
C4 P1 C29 C30 131.8(4) . . . . no
C4 P1 C29 C34 -45.9(4) . . . . no
C23 P1 C29 C30 -117.3(4) . . . . no
C23 P1 C29 C34 64.9(4) . . . . no
Pd1 P2 C14 C13 82.6(3) . . . . no
Pd1 P2 C14 C15 -83.4(3) . . . . no
C35 P2 C14 C13 -47.0(4) . . . . no
C35 P2 C14 C15 147.0(3) . . . . no
C41 P2 C14 C13 -152.4(3) . . . . no
C41 P2 C14 C15 41.6(3) . . . . no
Pd1 P2 C35 C36 9.9(4) . . . . no
Pd1 P2 C35 C40 -173.4(2) . . . . no
C14 P2 C35 C36 124.2(3) . . . . no
C14 P2 C35 C40 -59.1(3) . . . . no
C41 P2 C35 C36 -124.5(3) . . . . no
C41 P2 C35 C40 52.2(3) . . . . no
Pd1 P2 C41 C42 -50.3(4) . . . . no
Pd1 P2 C41 C46 134.6(3) . . . . no
C14 P2 C41 C42 -162.5(3) . . . . no
C14 P2 C41 C46 22.4(4) . . . . no
C35 P2 C41 C42 86.6(4) . . . . no
C35 P2 C41 C46 -88.5(4) . . . . no
C12 C3 C4 P1 -172.8(3) . . . . no
C12 C3 C4 C5 0.6(6) . . . . no
C13 C3 C4 P1 7.2(6) . . . . no
C13 C3 C4 C5 -179.5(4) . . . . no
C4 C3 C12 C7 0.5(6) . . . . no
C4 C3 C12 C11 179.3(4) . . . . no
C13 C3 C12 C7 -179.5(4) . . . . no
C13 C3 C12 C11 -0.7(6) . . . . no
C4 C3 C13 C14 -75.7(6) . . . . no
C4 C3 C13 C22 103.1(5) . . . . no
C12 C3 C13 C14 104.3(5) . . . . no
C12 C3 C13 C22 -77.0(5) . . . . no
P1 C4 C5 C6 171.7(3) . . . . no
C3 C4 C5 C6 -1.7(6) . . . . no
C4 C5 C6 C7 1.8(6) . . . . no
C5 C6 C7 C8 178.4(4) . . . . no
C5 C6 C7 C12 -0.7(6) . . . . no
C6 C7 C8 C9 -179.5(5) . . . . no
C12 C7 C8 C9 -0.4(7) . . . . no
C6 C7 C12 C3 -0.4(6) . . . . no
C6 C7 C12 C11 -179.3(4) . . . . no
C8 C7 C12 C3 -179.6(4) . . . . no
C8 C7 C12 C11 1.6(6) . . . . no
C7 C8 C9 C10 -1.3(7) . . . . no
C8 C9 C10 C11 1.8(7) . . . . no
C9 C10 C11 C12 -0.5(7) . . . . no
C10 C11 C12 C3 -180.0(4) . . . . no
C10 C11 C12 C7 -1.2(6) . . . . no
C3 C13 C14 P2 9.8(6) . . . . no
C3 C13 C14 C15 175.5(4) . . . . no
C22 C13 C14 P2 -169.0(3) . . . . no
C22 C13 C14 C15 -3.3(6) . . . . no
C3 C13 C22 C17 -176.0(4) . . . . no
C3 C13 C22 C21 3.4(6) . . . . no
C14 C13 C22 C17 2.8(6) . . . . no
C14 C13 C22 C21 -177.8(4) . . . . no
P2 C14 C15 C16 168.2(3) . . . . no
C13 C14 C15 C16 1.7(6) . . . . no
C14 C15 C16 C17 0.5(6) . . . . no
C15 C16 C17 C18 178.6(4) . . . . no
C15 C16 C17 C22 -1.0(6) . . . . no
C16 C17 C18 C19 -178.1(5) . . . . no
C22 C17 C18 C19 1.5(7) . . . . no
C16 C17 C22 C13 -0.6(6) . . . . no
C16 C17 C22 C21 180.0(4) . . . . no
C18 C17 C22 C13 179.8(4) . . . . no
C18 C17 C22 C21 0.3(7) . . . . no
C17 C18 C19 C20 -1.5(8) . . . . no
C18 C19 C20 C21 -0.3(8) . . . . no
C19 C20 C21 C22 2.2(8) . . . . no
C20 C21 C22 C13 178.4(4) . . . . no
C20 C21 C22 C17 -2.2(7) . . . . no
P1 C23 C24 C25 -170.3(4) . . . . no
C28 C23 C24 C25 -0.9(6) . . . . no
P1 C23 C28 C27 168.5(4) . . . . no
C24 C23 C28 C27 -0.5(7) . . . . no
C23 C24 C25 C26 1.9(7) . . . . no
C24 C25 C26 C27 -1.4(7) . . . . no
C25 C26 C27 C28 0.0(8) . . . . no
C26 C27 C28 C23 1.0(8) . . . . no
P1 C29 C30 C31 -176.2(4) . . . . no
C34 C29 C30 C31 1.7(7) . . . . no
P1 C29 C34 C33 176.9(4) . . . . no
C30 C29 C34 C33 -0.9(7) . . . . no
C29 C30 C31 C32 -1.2(8) . . . . no
C30 C31 C32 C33 -0.1(8) . . . . no
C31 C32 C33 C34 0.9(8) . . . . no
C32 C33 C34 C29 -0.4(8) . . . . no
P2 C35 C36 C37 176.9(3) . . . . no
C40 C35 C36 C37 0.2(5) . . . . no
P2 C35 C40 C39 -178.9(3) . . . . no
C36 C35 C40 C39 -2.3(5) . . . . no
C35 C36 C37 C38 1.5(6) . . . . no
C36 C37 C38 C39 -1.0(7) . . . . no
C37 C38 C39 C40 -1.0(7) . . . . no
C38 C39 C40 C35 2.7(6) . . . . no
P2 C41 C42 C43 -176.1(4) . . . . no
C46 C41 C42 C43 -0.6(7) . . . . no
P2 C41 C46 C45 175.6(3) . . . . no
C42 C41 C46 C45 0.8(6) . . . . no
C41 C42 C43 C44 0.4(7) . . . . no
C42 C43 C44 C45 -0.2(7) . . . . no
C43 C44 C45 C46 0.4(7) . . . . no
C44 C45 C46 C41 -0.6(6) . . . . no


