# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Pd1
_database_code_depnum_ccdc_archive 'CCDC 1855597'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.20 H36.30 B10 Cl2 N2.10 P2 Pd'
_chemical_formula_weight         764.04

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'
N N 0.0061 0.0033 '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'
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                   14.3478(5)
_cell_length_b                   15.2150(6)
_cell_length_c                   17.8257(6)
_cell_angle_alpha                90.742(2)
_cell_angle_beta                 100.401(2)
_cell_angle_gamma                109.907(2)
_cell_volume                     3587.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1988
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.16

_exptl_crystal_description       Needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1545
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.781
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7202
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56187
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.428
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14618
_reflns_number_gt                10714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+2.3338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14618
_refine_ls_number_parameters     926
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.27138(2) 0.85343(2) 0.74329(2) 0.01316(7) Uani 1 1 d . . . . .
Cl1 Cl 0.14128(6) 0.72973(6) 0.67404(5) 0.0237(2) Uani 1 1 d . . . . .
Cl2 Cl 0.36389(6) 0.75372(6) 0.78325(5) 0.01569(19) Uani 1 1 d . . . . .
P1 P 0.32853(6) 1.03133(6) 0.84061(5) 0.0125(2) Uani 1 1 d . . . . .
P2 P 0.17307(7) 0.93826(7) 0.71123(5) 0.0180(2) Uani 1 1 d . . . . .
N1 N 0.38876(19) 0.97387(19) 0.80367(15) 0.0114(6) Uani 1 1 d . . . . .
B3 B 0.4921(3) 0.9552(3) 0.6981(2) 0.0196(10) Uani 1 1 d . . . . .
H3 H 0.4287 0.8941 0.6651 0.024 Uiso 1 1 calc R U . . .
B4 B 0.4919(3) 1.0702(3) 0.6935(2) 0.0204(10) Uani 1 1 d . . . . .
H4 H 0.4289 1.0865 0.6564 0.024 Uiso 1 1 calc R U . . .
B5 B 0.5520(3) 1.1314(3) 0.7845(2) 0.0170(9) Uani 1 1 d . . . . .
H5 H 0.5288 1.1877 0.8079 0.020 Uiso 1 1 calc R U . . .
B6 B 0.5922(3) 1.0534(3) 0.8449(2) 0.0165(9) Uani 1 1 d . . . . .
H6 H 0.5949 1.0569 0.9080 0.020 Uiso 1 1 calc R U . . .
B7 B 0.6190(3) 0.9591(3) 0.7148(2) 0.0254(11) Uani 1 1 d . . . . .
H7 H 0.6399 0.9008 0.6922 0.030 Uiso 1 1 calc R U . . .
B8 B 0.5807(3) 1.0369(3) 0.6542(2) 0.0229(10) Uani 1 1 d . . . . .
H8 H 0.5774 1.0311 0.5910 0.027 Uiso 1 1 calc R U . . .
B9 B 0.6180(3) 1.1470(3) 0.7072(2) 0.0203(10) Uani 1 1 d . . . . .
H9 H 0.6394 1.2145 0.6791 0.024 Uiso 1 1 calc R U . . .
B10 B 0.6804(3) 1.1372(3) 0.8014(2) 0.0219(10) Uani 1 1 d . . . . .
H10 H 0.7426 1.1983 0.8356 0.026 Uiso 1 1 calc R U . . .
B11 B 0.6820(3) 1.0212(3) 0.8059(3) 0.0234(10) Uani 1 1 d . . . . .
H11 H 0.7444 1.0044 0.8431 0.028 Uiso 1 1 calc R U . . .
B12 B 0.6979(3) 1.0782(3) 0.7205(2) 0.0218(10) Uani 1 1 d . . . . .
H12 H 0.7720 1.1000 0.7012 0.026 Uiso 1 1 calc R U . . .
C1 C 0.4797(2) 1.0148(2) 0.77655(18) 0.0132(8) Uani 1 1 d . . . . .
C2 C 0.5573(3) 0.9525(3) 0.7880(2) 0.0177(8) Uani 1 1 d . . . . .
C3 C 0.2422(2) 1.0539(2) 0.76254(18) 0.0142(8) Uani 1 1 d . . . . .
H3A H 0.2794 1.0984 0.7290 0.017 Uiso 1 1 calc R U . . .
H3B H 0.1956 1.0798 0.7819 0.017 Uiso 1 1 calc R U . . .
C4 C 0.3968(2) 1.1377(2) 0.90080(18) 0.0133(8) Uani 1 1 d . . . . .
C5 C 0.4561(3) 1.1311(3) 0.97076(19) 0.0200(8) Uani 1 1 d . . . . .
H5A H 0.4635 1.0730 0.9832 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5038(3) 1.2102(3) 1.0215(2) 0.0241(9) Uani 1 1 d . . . . .
H6A H 0.5454 1.2067 1.0685 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4913(3) 1.2936(3) 1.0040(2) 0.0232(9) Uani 1 1 d . . . . .
H7A H 0.5246 1.3475 1.0390 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4308(3) 1.2997(3) 0.9363(2) 0.0210(9) Uani 1 1 d . . . . .
H8A H 0.4209 1.3572 0.9254 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3844(3) 1.2217(3) 0.88388(19) 0.0171(8) Uani 1 1 d . . . . .
H9A H 0.3442 1.2263 0.8365 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2573(2) 0.9555(3) 0.90195(19) 0.0173(8) Uani 1 1 d . . . . .
C11 C 0.2778(3) 0.8770(3) 0.92668(19) 0.0194(8) Uani 1 1 d . . . . .
H11A H 0.3289 0.8604 0.9095 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2234(3) 0.8229(3) 0.9765(2) 0.0281(10) Uani 1 1 d . . . . .
H12A H 0.2383 0.7697 0.9944 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1475(3) 0.8456(3) 1.0004(2) 0.0348(11) Uani 1 1 d . . . . .
H13 H 0.1078 0.8059 1.0322 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1290(3) 0.9258(3) 0.9782(3) 0.0424(12) Uani 1 1 d . . . . .
H14 H 0.0784 0.9424 0.9964 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1845(3) 0.9821(3) 0.9294(2) 0.0322(10) Uani 1 1 d . . . . .
H15 H 0.1731 1.0380 0.9148 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0554(3) 0.9025(3) 0.7497(3) 0.0159(10) Uani 0.85 1 d . . P A 1
C17 C -0.0050(3) 0.9577(3) 0.7364(3) 0.0260(11) Uani 0.85 1 d . . P A 1
H17 H 0.0128 1.0094 0.7060 0.031 Uiso 0.85 1 calc R U P A 1
C18 C -0.0913(3) 0.9371(4) 0.7676(3) 0.0370(13) Uani 0.85 1 d . . P A 1
H18 H -0.1328 0.9744 0.7579 0.044 Uiso 0.85 1 calc R U P A 1
C19 C -0.1170(3) 0.8626(4) 0.8128(3) 0.0360(14) Uani 0.85 1 d . . P A 1
H19 H -0.1751 0.8495 0.8352 0.043 Uiso 0.85 1 calc R U P A 1
C20 C -0.0575(3) 0.8074(4) 0.8250(3) 0.0305(13) Uani 0.85 1 d . . P A 1
H20 H -0.0757 0.7555 0.8551 0.037 Uiso 0.85 1 calc R U P A 1
C21 C 0.0286(4) 0.8271(4) 0.7937(4) 0.0239(12) Uani 0.85 1 d . . P A 1
H21 H 0.0690 0.7888 0.8026 0.029 Uiso 0.85 1 calc R U P A 1
C16A C 0.0544(10) 0.8974(14) 0.7179(10) 0.010(8) Uani 0.15 1 d G U P A 2
C17A C -0.0080(12) 0.9471(11) 0.6901(9) 0.022(7) Uani 0.15 1 d G U P A 2
H17A H 0.0136 0.9957 0.6574 0.027 Uiso 0.15 1 calc R U P A 2
C18A C -0.1020(11) 0.9258(11) 0.7102(9) 0.017(5) Uani 0.15 1 d G U P A 2
H18A H -0.1447 0.9598 0.6912 0.021 Uiso 0.15 1 calc R U P A 2
C19A C -0.1336(10) 0.8547(12) 0.7580(9) 0.016(5) Uani 0.15 1 d G U P A 2
H19A H -0.1979 0.8401 0.7717 0.019 Uiso 0.15 1 calc R U P A 2
C20A C -0.0712(14) 0.8050(12) 0.7858(9) 0.021(8) Uani 0.15 1 d G U P A 2
H20A H -0.0927 0.7564 0.8185 0.025 Uiso 0.15 1 calc R U P A 2
C21A C 0.0229(13) 0.8263(14) 0.7658(10) 0.011(9) Uani 0.15 1 d G U P A 2
H21A H 0.0655 0.7923 0.7848 0.013 Uiso 0.15 1 calc R U P A 2
C22 C 0.1417(3) 0.9502(3) 0.6109(2) 0.0254(9) Uani 1 1 d . . . . .
C23 C 0.2074(3) 1.0112(4) 0.5735(2) 0.0525(15) Uani 1 1 d . . . . .
H23 H 0.2678 1.0557 0.6022 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1879(4) 1.0100(5) 0.4937(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.2340 1.0527 0.4676 0.090 Uiso 1 1 calc R U . . .
C25 C 0.0974(4) 0.9433(4) 0.4538(3) 0.0579(16) Uani 1 1 d . . . . .
H25 H 0.0847 0.9375 0.3994 0.069 Uiso 1 1 calc R U . . .
C26 C 0.0276(4) 0.8867(3) 0.4910(3) 0.0489(14) Uani 1 1 d . . . . .
H26 H -0.0358 0.8463 0.4629 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0491(3) 0.8883(3) 0.5692(2) 0.0418(12) Uani 1 1 d . . . . .
H27 H 0.0014 0.8476 0.5953 0.050 Uiso 1 1 calc R U . . .
H2 H 0.535(3) 0.899(3) 0.812(2) 0.050 Uiso 1 1 d . U . . .
Pd2 Pd 0.26284(2) 0.34368(2) 0.67937(2) 0.01181(7) Uani 1 1 d . . . . .
Cl3 Cl 0.13450(6) 0.21567(6) 0.70362(5) 0.01778(19) Uani 1 1 d . . . . .
Cl4 Cl 0.35777(7) 0.24826(6) 0.65813(5) 0.0228(2) Uani 1 1 d . . . . .
P101 P 0.30960(6) 0.52062(6) 0.60247(5) 0.0125(2) Uani 1 1 d . . . . .
P102 P 0.17505(6) 0.43219(6) 0.70417(5) 0.01178(19) Uani 1 1 d . . . . .
N101 N 0.37420(19) 0.4667(2) 0.65475(15) 0.0127(6) Uani 1 1 d . . . . .
B103 B 0.5780(3) 0.5504(3) 0.6738(3) 0.0245(11) Uani 1 1 d . . . . .
H103 H 0.5806 0.5527 0.6114 0.029 Uiso 1 1 calc R U . . .
B104 B 0.5357(3) 0.6275(3) 0.7229(2) 0.0219(10) Uani 1 1 d . . . . .
H104 H 0.5110 0.6823 0.6928 0.026 Uiso 1 1 calc R U . . .
B105 B 0.4750(3) 0.5674(3) 0.7959(2) 0.0171(9) Uani 1 1 d . . . . .
H105 H 0.4108 0.5825 0.8139 0.020 Uiso 1 1 calc R U . . .
B106 B 0.4793(3) 0.4527(3) 0.7909(2) 0.0207(10) Uani 1 1 d . . . . .
H106 H 0.4172 0.3909 0.8048 0.025 Uiso 1 1 calc R U . . .
B107 B 0.6688(3) 0.5216(4) 0.7403(3) 0.0316(12) Uani 1 1 d . . . . .
H107 H 0.7324 0.5055 0.7220 0.038 Uiso 1 1 calc R U . . .
B108 B 0.6643(3) 0.6363(4) 0.7437(3) 0.0303(12) Uani 1 1 d . . . . .
H108 H 0.7253 0.6974 0.7277 0.036 Uiso 1 1 calc R U . . .
B109 B 0.6017(3) 0.6473(4) 0.8199(2) 0.0253(11) Uani 1 1 d . . . . .
H109 H 0.6216 0.7154 0.8544 0.030 Uiso 1 1 calc R U . . .
B110 B 0.5668(3) 0.5380(3) 0.8620(2) 0.0233(10) Uani 1 1 d . . . . .
H110 H 0.5637 0.5336 0.9243 0.028 Uiso 1 1 calc R U . . .
B111 B 0.6076(3) 0.4604(4) 0.8121(3) 0.0281(11) Uani 1 1 d . . . . .
H111 H 0.6305 0.4038 0.8406 0.034 Uiso 1 1 calc R U . . .
B112 B 0.6833(3) 0.5815(4) 0.8299(3) 0.0329(13) Uani 1 1 d . . . . .
H112 H 0.7575 0.6065 0.8713 0.039 Uiso 1 1 calc R U . . .
C101 C 0.4660(2) 0.5101(2) 0.70930(19) 0.0149(8) Uani 1 1 d . . . . .
C102 C 0.5455(3) 0.4509(3) 0.7206(2) 0.0237(9) Uani 1 1 d . . . . .
C103 C 0.2241(2) 0.5413(2) 0.65715(19) 0.0142(8) Uani 1 1 d . . . . .
H10A H 0.1683 0.5543 0.6233 0.017 Uiso 1 1 calc R U . . .
H10B H 0.2600 0.5952 0.6957 0.017 Uiso 1 1 calc R U . . .
C104 C 0.3745(2) 0.6267(2) 0.56311(18) 0.0139(8) Uani 1 1 d . . . . .
C105 C 0.4384(3) 0.6225(3) 0.51405(19) 0.0215(9) Uani 1 1 d . . . . .
H10C H 0.4491 0.5654 0.5047 0.026 Uiso 1 1 calc R U . . .
C106 C 0.4864(3) 0.7010(3) 0.4789(2) 0.0280(10) Uani 1 1 d . . . . .
H10D H 0.5317 0.6987 0.4466 0.034 Uiso 1 1 calc R U . . .
C107 C 0.4680(3) 0.7831(3) 0.4912(2) 0.0302(10) Uani 1 1 d . . . . .
H10E H 0.5011 0.8374 0.4674 0.036 Uiso 1 1 calc R U . . .
C108 C 0.4022(3) 0.7868(3) 0.53738(19) 0.0230(9) Uani 1 1 d . . . . .
H10F H 0.3886 0.8430 0.5439 0.028 Uiso 1 1 calc R U . . .
C109 C 0.3555(3) 0.7090(2) 0.57466(18) 0.0164(8) Uani 1 1 d . . . . .
H10G H 0.3112 0.7121 0.6075 0.020 Uiso 1 1 calc R U . . .
C110 C 0.2381(2) 0.4432(3) 0.51958(18) 0.0151(8) Uani 1 1 d . . . . .
C111 C 0.1637(3) 0.4679(3) 0.4719(2) 0.0225(9) Uani 1 1 d . . . . .
H11B H 0.1493 0.5217 0.4857 0.027 Uiso 1 1 calc R U . . .
C112 C 0.1111(3) 0.4138(3) 0.4044(2) 0.0319(11) Uani 1 1 d . . . . .
H11C H 0.0603 0.4301 0.3721 0.038 Uiso 1 1 calc R U . . .
C113 C 0.1326(3) 0.3365(3) 0.3845(2) 0.0339(11) Uani 1 1 d . . . . .
H113 H 0.0960 0.2992 0.3384 0.041 Uiso 1 1 calc R U . . .
C114 C 0.2065(3) 0.3121(3) 0.4305(2) 0.0291(10) Uani 1 1 d . . . . .
H114 H 0.2212 0.2588 0.4158 0.035 Uiso 1 1 calc R U . . .
C115 C 0.2595(3) 0.3656(3) 0.4983(2) 0.0201(8) Uani 1 1 d . . . . .
H115 H 0.3105 0.3488 0.5301 0.024 Uiso 1 1 calc R U . . .
C116 C 0.1959(2) 0.4649(2) 0.80505(18) 0.0127(7) Uani 1 1 d . . . . .
C117 C 0.1952(2) 0.5510(3) 0.8314(2) 0.0195(8) Uani 1 1 d . . . . .
H117 H 0.1805 0.5933 0.7964 0.023 Uiso 1 1 calc R U . . .
C118 C 0.2164(3) 0.5742(3) 0.9098(2) 0.0299(10) Uani 1 1 d . . . . .
H118 H 0.2170 0.6332 0.9282 0.036 Uiso 1 1 calc R U . . .
C119 C 0.2366(3) 0.5133(3) 0.9611(2) 0.0343(11) Uani 1 1 d . . . . .
H119 H 0.2510 0.5305 1.0145 0.041 Uiso 1 1 calc R U . . .
C120 C 0.2358(3) 0.4269(3) 0.9349(2) 0.0309(10) Uani 1 1 d . . . . .
H120 H 0.2484 0.3842 0.9703 0.037 Uiso 1 1 calc R U . . .
C121 C 0.2167(2) 0.4029(3) 0.8574(2) 0.0202(9) Uani 1 1 d . . . . .
H121 H 0.2177 0.3443 0.8395 0.024 Uiso 1 1 calc R U . . .
C122 C 0.0389(2) 0.3870(2) 0.66835(19) 0.0145(8) Uani 1 1 d . . . . .
C123 C 0.0017(2) 0.3453(3) 0.59408(19) 0.0193(8) Uani 1 1 d . . . . .
H123 H 0.0468 0.3410 0.5624 0.023 Uiso 1 1 calc R U . . .
C124 C -0.1014(3) 0.3100(3) 0.5668(2) 0.0234(9) Uani 1 1 d . . . . .
H124 H -0.1271 0.2832 0.5155 0.028 Uiso 1 1 calc R U . . .
C125 C -0.1675(3) 0.3134(3) 0.6134(2) 0.0260(9) Uani 1 1 d . . . . .
H125 H -0.2384 0.2878 0.5946 0.031 Uiso 1 1 calc R U . . .
C126 C -0.1303(3) 0.3539(3) 0.6871(2) 0.0263(10) Uani 1 1 d . . . . .
H126 H -0.1757 0.3565 0.7191 0.032 Uiso 1 1 calc R U . . .
C127 C -0.0265(3) 0.3912(3) 0.7150(2) 0.0207(9) Uani 1 1 d . . . . .
H127 H -0.0009 0.4194 0.7658 0.025 Uiso 1 1 calc R U . . .
H102 H 0.524(3) 0.393(3) 0.692(2) 0.025 Uiso 1 1 d . U . . .
N1S N 0.9216(4) 0.3927(4) 0.9222(3) 0.0811(18) Uani 1 1 d . . . . .
C1S C 0.9359(4) 0.4654(5) 0.9068(4) 0.0625(18) Uani 1 1 d . . . . .
C2S C 0.9544(4) 0.5621(4) 0.8862(4) 0.081(2) Uani 1 1 d . . . . .
H2S1 H 0.9321 0.5620 0.8308 0.122 Uiso 1 1 calc R U . . .
H2S2 H 1.0268 0.5985 0.9006 0.122 Uiso 1 1 calc R U . . .
H2S3 H 0.9166 0.5905 0.9132 0.122 Uiso 1 1 calc R U . . .
N2S N 1.1041(4) 0.1678(4) 0.9325(4) 0.0660(17) Uani 0.8 1 d D . P B 1
C3S C 1.0455(5) 0.1819(4) 0.8870(4) 0.0380(14) Uani 0.8 1 d D . P B 1
C4S C 0.9722(3) 0.2049(3) 0.8331(2) 0.0381(11) Uani 0.8 1 d D . P B 1
H4S1 H 0.9630 0.2609 0.8533 0.057 Uiso 0.8 1 calc R U P B 1
H4S2 H 0.9077 0.1524 0.8244 0.057 Uiso 0.8 1 calc R U P B 1
H4S3 H 0.9957 0.2171 0.7847 0.057 Uiso 0.8 1 calc R U P B 1
N2A N 0.9959(12) 0.0624(12) 0.8892(10) 0.036(4) Uani 0.2 1 d D U P C 2
C3A C 0.9884(17) 0.1264(13) 0.8651(12) 0.030(5) Uani 0.2 1 d D U P C 2
C4A C 0.9722(3) 0.2049(3) 0.8331(2) 0.0381(11) Uani 0.2 1 d . U P C 2
H4A1 H 0.9680 0.1992 0.7777 0.057 Uiso 0.2 1 calc R U P C 2
H4A2 H 1.0284 0.2618 0.8557 0.057 Uiso 0.2 1 calc R U P C 2
H4A3 H 0.9088 0.2085 0.8436 0.057 Uiso 0.2 1 calc R U P C 2
N3S N 1.1225(13) 0.2672(13) 1.0257(10) 0.040(5) Uani 0.2 1 d . . P D 2
C5S C 1.1613(15) 0.2102(15) 1.0345(11) 0.028(5) Uani 0.2 1 d . U P D 2
C6S C 1.2077(15) 0.1410(15) 1.0481(13) 0.039(6) Uani 0.2 1 d . . P D 2
H6S1 H 1.2664 0.1647 1.0903 0.058 Uiso 0.2 1 calc R U P D 2
H6S2 H 1.2297 0.1272 1.0018 0.058 Uiso 0.2 1 calc R U P D 2
H6S3 H 1.1590 0.0837 1.0617 0.058 Uiso 0.2 1 calc R U P D 2


_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 N1 2.132(3) . ?
Pd1 P2 2.2248(10) . ?
Pd1 Cl1 2.2948(9) . ?
Pd1 Cl2 2.3725(9) . ?
Pd1 P1 2.9768(10) . ?
P1 N1 1.628(3) . ?
P1 C10 1.790(4) . ?
P1 C4 1.796(3) . ?
P1 C3 1.808(3) . ?
P2 C16A 1.629(13) . ?
P2 C22 1.791(4) . ?
P2 C3 1.832(3) . ?
P2 C16 1.849(5) . ?
N1 C1 1.417(4) . ?
B3 C2 1.713(5) . ?
B3 C1 1.725(5) . ?
B3 B4 1.755(6) . ?
B3 B8 1.756(6) . ?
B3 B7 1.772(6) . ?
B4 C1 1.720(5) . ?
B4 B9 1.759(6) . ?
B4 B8 1.769(6) . ?
B4 B5 1.774(6) . ?
B5 C1 1.711(5) . ?
B5 B6 1.781(6) . ?
B5 B9 1.782(6) . ?
B5 B10 1.783(6) . ?
B6 C2 1.699(5) . ?
B6 C1 1.748(5) . ?
B6 B10 1.763(6) . ?
B6 B11 1.769(6) . ?
B7 C2 1.691(5) . ?
B7 B12 1.769(6) . ?
B7 B8 1.769(6) . ?
B7 B11 1.788(6) . ?
B8 B9 1.775(6) . ?
B8 B12 1.778(6) . ?
B9 B12 1.787(6) . ?
B9 B10 1.789(6) . ?
B10 B11 1.776(6) . ?
B10 B12 1.789(6) . ?
B11 C2 1.704(5) . ?
B11 B12 1.773(6) . ?
C1 C2 1.680(5) . ?
C4 C9 1.379(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.386(5) . ?
C6 C7 1.373(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.390(5) . ?
C10 C11 1.384(5) . ?
C10 C15 1.400(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.382(6) . ?
C14 C15 1.389(6) . ?
C16 C21 1.382(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.389(6) . ?
C18 C19 1.384(7) . ?
C19 C20 1.381(7) . ?
C20 C21 1.388(6) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C22 C23 1.356(6) . ?
C22 C27 1.406(5) . ?
C23 C24 1.398(6) . ?
C24 C25 1.404(7) . ?
C25 C26 1.362(7) . ?
C26 C27 1.370(6) . ?
Pd2 N101 2.118(3) . ?
Pd2 P102 2.2219(9) . ?
Pd2 Cl3 2.2888(9) . ?
Pd2 Cl4 2.3717(9) . ?
Pd2 P101 2.9621(10) . ?
P101 N101 1.621(3) . ?
P101 C104 1.791(4) . ?
P101 C110 1.791(3) . ?
P101 C103 1.800(3) . ?
P102 C116 1.803(3) . ?
P102 C122 1.822(3) . ?
P102 C103 1.846(3) . ?
N101 C101 1.430(4) . ?
B103 C102 1.703(6) . ?
B103 C101 1.750(5) . ?
B103 B108 1.759(6) . ?
B103 B107 1.772(6) . ?
B103 B104 1.777(6) . ?
B104 C101 1.713(5) . ?
B104 B108 1.772(6) . ?
B104 B109 1.782(6) . ?
B104 B105 1.784(6) . ?
B105 C101 1.724(5) . ?
B105 B106 1.769(6) . ?
B105 B109 1.778(6) . ?
B105 B110 1.783(6) . ?
B106 C102 1.708(5) . ?
B106 C101 1.721(5) . ?
B106 B110 1.773(6) . ?
B106 B111 1.774(6) . ?
B107 C102 1.698(6) . ?
B107 B108 1.768(7) . ?
B107 B112 1.772(7) . ?
B107 B111 1.777(7) . ?
B108 B112 1.780(7) . ?
B108 B109 1.793(6) . ?
B109 B112 1.769(7) . ?
B109 B110 1.783(6) . ?
B110 B111 1.778(6) . ?
B110 B112 1.779(6) . ?
B111 C102 1.689(6) . ?
B111 B112 1.781(7) . ?
C101 C102 1.665(5) . ?
C104 C109 1.389(5) . ?
C104 C105 1.393(5) . ?
C105 C106 1.382(5) . ?
C106 C107 1.384(6) . ?
C107 C108 1.374(5) . ?
C108 C109 1.390(5) . ?
C110 C115 1.383(5) . ?
C110 C111 1.398(5) . ?
C111 C112 1.384(5) . ?
C112 C113 1.371(6) . ?
C113 C114 1.376(6) . ?
C114 C115 1.386(5) . ?
C116 C117 1.390(5) . ?
C116 C121 1.401(5) . ?
C117 C118 1.389(5) . ?
C118 C119 1.374(6) . ?
C119 C120 1.385(6) . ?
C120 C121 1.378(5) . ?
C122 C127 1.377(5) . ?
C122 C123 1.391(5) . ?
C123 C124 1.380(5) . ?
C124 C125 1.382(5) . ?
C125 C126 1.376(5) . ?
C126 C127 1.392(5) . ?
N1S C1S 1.103(8) . ?
C1S C2S 1.467(8) . ?
N2S C3S 1.137(7) . ?
C3S C4S 1.430(7) . ?
N2A C3A 1.101(16) . ?
C3A C4A 1.401(15) . ?
N3S C5S 1.18(3) . ?
C5S C6S 1.43(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
N1 Pd1 P2 90.51(8) . . ?
N1 Pd1 Cl1 176.57(8) . . ?
P2 Pd1 Cl1 86.34(3) . . ?
N1 Pd1 Cl2 92.34(8) . . ?
P2 Pd1 Cl2 174.51(4) . . ?
Cl1 Pd1 Cl2 90.91(3) . . ?
N1 Pd1 P1 32.06(7) . . ?
P2 Pd1 P1 64.97(3) . . ?
Cl1 Pd1 P1 146.06(3) . . ?
Cl2 Pd1 P1 115.98(3) . . ?
N1 P1 C10 106.96(16) . . ?
N1 P1 C4 120.53(14) . . ?
C10 P1 C4 103.47(16) . . ?
N1 P1 C3 107.12(15) . . ?
C10 P1 C3 109.03(16) . . ?
C4 P1 C3 109.30(16) . . ?
N1 P1 Pd1 44.05(9) . . ?
C10 P1 Pd1 82.96(12) . . ?
C4 P1 Pd1 164.46(11) . . ?
C3 P1 Pd1 81.22(11) . . ?
C16A P2 C22 92.1(6) . . ?
C16A P2 C3 113.3(7) . . ?
C22 P2 C3 109.99(17) . . ?
C22 P2 C16 108.5(2) . . ?
C3 P2 C16 101.29(19) . . ?
C16A P2 Pd1 120.3(7) . . ?
C22 P2 Pd1 115.32(13) . . ?
C3 P2 Pd1 105.52(11) . . ?
C16 P2 Pd1 115.22(16) . . ?
C1 N1 P1 125.4(2) . . ?
C1 N1 Pd1 120.8(2) . . ?
P1 N1 Pd1 103.89(12) . . ?
C2 B3 C1 58.5(2) . . ?
C2 B3 B4 105.2(3) . . ?
C1 B3 B4 59.2(2) . . ?
C2 B3 B8 104.6(3) . . ?
C1 B3 B8 106.7(3) . . ?
B4 B3 B8 60.5(2) . . ?
C2 B3 B7 58.0(2) . . ?
C1 B3 B7 106.5(3) . . ?
B4 B3 B7 108.6(3) . . ?
B8 B3 B7 60.2(2) . . ?
C1 B4 B3 59.5(2) . . ?
C1 B4 B9 106.2(3) . . ?
B3 B4 B9 108.2(3) . . ?
C1 B4 B8 106.3(3) . . ?
B3 B4 B8 59.8(2) . . ?
B9 B4 B8 60.4(2) . . ?
C1 B4 B5 58.6(2) . . ?
B3 B4 B5 107.9(3) . . ?
B9 B4 B5 60.6(2) . . ?
B8 B4 B5 108.7(3) . . ?
C1 B5 B4 59.1(2) . . ?
C1 B5 B6 60.0(2) . . ?
B4 B5 B6 108.1(3) . . ?
C1 B5 B9 105.6(3) . . ?
B4 B5 B9 59.3(2) . . ?
B6 B5 B9 107.4(3) . . ?
C1 B5 B10 106.3(3) . . ?
B4 B5 B10 107.7(3) . . ?
B6 B5 B10 59.3(2) . . ?
B9 B5 B10 60.2(2) . . ?
C2 B6 C1 58.3(2) . . ?
C2 B6 B10 104.8(3) . . ?
C1 B6 B10 105.6(3) . . ?
C2 B6 B11 58.8(2) . . ?
C1 B6 B11 106.7(3) . . ?
B10 B6 B11 60.4(2) . . ?
C2 B6 B5 104.4(3) . . ?
C1 B6 B5 58.0(2) . . ?
B10 B6 B5 60.4(2) . . ?
B11 B6 B5 108.7(3) . . ?
C2 B7 B12 104.4(3) . . ?
C2 B7 B8 104.9(3) . . ?
B12 B7 B8 60.4(3) . . ?
C2 B7 B3 59.2(2) . . ?
B12 B7 B3 107.7(3) . . ?
B8 B7 B3 59.5(2) . . ?
C2 B7 B11 58.6(2) . . ?
B12 B7 B11 59.8(2) . . ?
B8 B7 B11 108.3(3) . . ?
B3 B7 B11 108.2(3) . . ?
B3 B8 B4 59.7(2) . . ?
B3 B8 B7 60.4(2) . . ?
B4 B8 B7 108.1(3) . . ?
B3 B8 B9 107.4(3) . . ?
B4 B8 B9 59.5(2) . . ?
B7 B8 B9 108.1(3) . . ?
B3 B8 B12 108.0(3) . . ?
B4 B8 B12 107.9(3) . . ?
B7 B8 B12 59.8(2) . . ?
B9 B8 B12 60.4(2) . . ?
B4 B9 B8 60.1(2) . . ?
B4 B9 B5 60.1(2) . . ?
B8 B9 B5 108.1(3) . . ?
B4 B9 B12 108.0(3) . . ?
B8 B9 B12 59.9(2) . . ?
B5 B9 B12 107.9(3) . . ?
B4 B9 B10 108.1(3) . . ?
B8 B9 B10 108.0(3) . . ?
B5 B9 B10 59.9(2) . . ?
B12 B9 B10 60.1(2) . . ?
B6 B10 B11 60.0(2) . . ?
B6 B10 B5 60.3(2) . . ?
B11 B10 B5 108.3(3) . . ?
B6 B10 B9 107.9(3) . . ?
B11 B10 B9 107.9(3) . . ?
B5 B10 B9 59.9(2) . . ?
B6 B10 B12 107.4(3) . . ?
B11 B10 B12 59.6(2) . . ?
B5 B10 B12 107.8(3) . . ?
B9 B10 B12 59.9(2) . . ?
C2 B11 B6 58.6(2) . . ?
C2 B11 B12 103.7(3) . . ?
B6 B11 B12 107.9(3) . . ?
C2 B11 B10 104.0(3) . . ?
B6 B11 B10 59.6(2) . . ?
B12 B11 B10 60.5(2) . . ?
C2 B11 B7 57.9(2) . . ?
B6 B11 B7 107.2(3) . . ?
B12 B11 B7 59.6(2) . . ?
B10 B11 B7 107.7(3) . . ?
B7 B12 B11 60.6(3) . . ?
B7 B12 B8 59.8(2) . . ?
B11 B12 B8 108.6(3) . . ?
B7 B12 B9 107.6(3) . . ?
B11 B12 B9 108.1(3) . . ?
B8 B12 B9 59.7(2) . . ?
B7 B12 B10 108.0(3) . . ?
B11 B12 B10 59.8(2) . . ?
B8 B12 B10 107.9(3) . . ?
B9 B12 B10 60.0(2) . . ?
N1 C1 C2 114.6(3) . . ?
N1 C1 B5 126.7(3) . . ?
C2 C1 B5 108.3(3) . . ?
N1 C1 B4 126.2(3) . . ?
C2 C1 B4 108.2(3) . . ?
B5 C1 B4 62.3(2) . . ?
N1 C1 B3 115.6(3) . . ?
C2 C1 B3 60.4(2) . . ?
B5 C1 B3 112.3(3) . . ?
B4 C1 B3 61.2(2) . . ?
N1 C1 B6 117.1(3) . . ?
C2 C1 B6 59.4(2) . . ?
B5 C1 B6 61.9(2) . . ?
B4 C1 B6 112.2(3) . . ?
B3 C1 B6 111.3(3) . . ?
C1 C2 B7 112.4(3) . . ?
C1 C2 B6 62.3(2) . . ?
B7 C2 B6 115.2(3) . . ?
C1 C2 B11 113.0(3) . . ?
B7 C2 B11 63.5(2) . . ?
B6 C2 B11 62.6(2) . . ?
C1 C2 B3 61.1(2) . . ?
B7 C2 B3 62.7(2) . . ?
B6 C2 B3 114.3(3) . . ?
B11 C2 B3 115.1(3) . . ?
P1 C3 P2 103.81(17) . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 P1 122.2(3) . . ?
C5 C4 P1 117.5(3) . . ?
C6 C5 C4 119.4(4) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 120.6(3) . . ?
C7 C8 C9 120.0(4) . . ?
C4 C9 C8 119.8(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 P1 121.8(3) . . ?
C15 C10 P1 117.7(3) . . ?
C12 C11 C10 119.6(4) . . ?
C13 C12 C11 120.4(4) . . ?
C12 C13 C14 120.3(4) . . ?
C13 C14 C15 119.9(4) . . ?
C14 C15 C10 119.3(4) . . ?
C21 C16 C17 119.6(4) . . ?
C21 C16 P2 122.8(4) . . ?
C17 C16 P2 117.5(4) . . ?
C18 C17 C16 120.0(5) . . ?
C19 C18 C17 120.4(5) . . ?
C20 C19 C18 119.4(4) . . ?
C19 C20 C21 120.7(5) . . ?
C16 C21 C20 120.0(5) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A P2 119.2(11) . . ?
C21A C16A P2 119.2(10) . . ?
C18A C17A C16A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C23 C22 C27 119.6(4) . . ?
C23 C22 P2 122.2(3) . . ?
C27 C22 P2 118.0(3) . . ?
C22 C23 C24 121.4(4) . . ?
C23 C24 C25 117.3(5) . . ?
C26 C25 C24 121.6(4) . . ?
C25 C26 C27 119.7(4) . . ?
C26 C27 C22 120.1(5) . . ?
N101 Pd2 P102 88.13(8) . . ?
N101 Pd2 Cl3 176.06(8) . . ?
P102 Pd2 Cl3 88.36(3) . . ?
N101 Pd2 Cl4 92.69(8) . . ?
P102 Pd2 Cl4 177.73(3) . . ?
Cl3 Pd2 Cl4 90.89(3) . . ?
N101 Pd2 P101 32.06(7) . . ?
P102 Pd2 P101 66.11(3) . . ?
Cl3 Pd2 P101 144.17(3) . . ?
Cl4 Pd2 P101 115.48(3) . . ?
N101 P101 C104 119.55(15) . . ?
N101 P101 C110 107.20(16) . . ?
C104 P101 C110 103.42(16) . . ?
N101 P101 C103 107.54(15) . . ?
C104 P101 C103 109.57(16) . . ?
C110 P101 C103 109.18(16) . . ?
N101 P101 Pd2 43.93(10) . . ?
C104 P101 Pd2 163.23(11) . . ?
C110 P101 Pd2 82.75(12) . . ?
C103 P101 Pd2 82.36(11) . . ?
C116 P102 C122 107.45(15) . . ?
C116 P102 C103 107.04(16) . . ?
C122 P102 C103 105.87(15) . . ?
C116 P102 Pd2 112.20(12) . . ?
C122 P102 Pd2 117.67(12) . . ?
C103 P102 Pd2 105.95(11) . . ?
C101 N101 P101 126.0(2) . . ?
C101 N101 Pd2 120.1(2) . . ?
P101 N101 Pd2 104.00(13) . . ?
C102 B103 C101 57.7(2) . . ?
C102 B103 B108 104.3(3) . . ?
C101 B103 B108 105.2(3) . . ?
C102 B103 B107 58.5(2) . . ?
C101 B103 B107 105.6(3) . . ?
B108 B103 B107 60.1(3) . . ?
C102 B103 B104 103.7(3) . . ?
C101 B103 B104 58.1(2) . . ?
B108 B103 B104 60.1(2) . . ?
B107 B103 B104 107.8(3) . . ?
C101 B104 B108 106.3(3) . . ?
C101 B104 B103 60.2(2) . . ?
B108 B104 B103 59.4(3) . . ?
C101 B104 B109 105.8(3) . . ?
B108 B104 B109 60.6(2) . . ?
B103 B104 B109 108.2(3) . . ?
C101 B104 B105 59.1(2) . . ?
B108 B104 B105 108.6(3) . . ?
B103 B104 B105 108.9(3) . . ?
B109 B104 B105 59.8(2) . . ?
C101 B105 B106 59.0(2) . . ?
C101 B105 B109 105.5(3) . . ?
B106 B105 B109 107.7(3) . . ?
C101 B105 B110 105.7(3) . . ?
B106 B105 B110 59.9(2) . . ?
B109 B105 B110 60.1(2) . . ?
C101 B105 B104 58.4(2) . . ?
B106 B105 B104 107.1(3) . . ?
B109 B105 B104 60.0(2) . . ?
B110 B105 B104 107.8(3) . . ?
C102 B106 C101 58.1(2) . . ?
C102 B106 B105 105.0(3) . . ?
C101 B106 B105 59.2(2) . . ?
C102 B106 B110 104.3(3) . . ?
C101 B106 B110 106.3(3) . . ?
B105 B106 B110 60.5(2) . . ?
C102 B106 B111 58.0(2) . . ?
C101 B106 B111 106.0(3) . . ?
B105 B106 B111 108.5(3) . . ?
B110 B106 B111 60.2(2) . . ?
C102 B107 B108 104.1(3) . . ?
C102 B107 B112 104.1(3) . . ?
B108 B107 B112 60.3(3) . . ?
C102 B107 B103 58.7(2) . . ?
B108 B107 B103 59.6(3) . . ?
B112 B107 B103 107.9(3) . . ?
C102 B107 B111 58.1(2) . . ?
B108 B107 B111 108.4(3) . . ?
B112 B107 B111 60.3(3) . . ?
B103 B107 B111 107.9(3) . . ?
B103 B108 B107 60.3(3) . . ?
B103 B108 B104 60.5(2) . . ?
B107 B108 B104 108.3(3) . . ?
B103 B108 B112 108.2(4) . . ?
B107 B108 B112 59.9(3) . . ?
B104 B108 B112 107.4(3) . . ?
B103 B108 B109 108.5(3) . . ?
B107 B108 B109 107.7(3) . . ?
B104 B108 B109 60.0(2) . . ?
B112 B108 B109 59.4(3) . . ?
B112 B109 B105 108.1(3) . . ?
B112 B109 B104 107.4(3) . . ?
B105 B109 B104 60.1(2) . . ?
B112 B109 B110 60.1(3) . . ?
B105 B109 B110 60.1(2) . . ?
B104 B109 B110 107.8(3) . . ?
B112 B109 B108 59.9(3) . . ?
B105 B109 B108 107.8(3) . . ?
B104 B109 B108 59.4(2) . . ?
B110 B109 B108 107.9(4) . . ?
B106 B110 B111 60.0(2) . . ?
B106 B110 B112 107.7(3) . . ?
B111 B110 B112 60.1(3) . . ?
B106 B110 B109 107.4(3) . . ?
B111 B110 B109 107.7(3) . . ?
B112 B110 B109 59.6(3) . . ?
B106 B110 B105 59.7(2) . . ?
B111 B110 B105 107.8(3) . . ?
B112 B110 B105 107.5(3) . . ?
B109 B110 B105 59.8(2) . . ?
C102 B111 B106 59.1(2) . . ?
C102 B111 B107 58.6(2) . . ?
B106 B111 B107 108.3(3) . . ?
C102 B111 B110 104.9(3) . . ?
B106 B111 B110 59.9(2) . . ?
B107 B111 B110 108.3(4) . . ?
C102 B111 B112 104.1(3) . . ?
B106 B111 B112 107.5(3) . . ?
B107 B111 B112 59.7(3) . . ?
B110 B111 B112 60.0(3) . . ?
B109 B112 B107 108.6(3) . . ?
B109 B112 B110 60.3(3) . . ?
B107 B112 B110 108.4(3) . . ?
B109 B112 B108 60.7(3) . . ?
B107 B112 B108 59.7(3) . . ?
B110 B112 B108 108.7(3) . . ?
B109 B112 B111 108.1(3) . . ?
B107 B112 B111 60.0(3) . . ?
B110 B112 B111 59.9(3) . . ?
B108 B112 B111 107.7(3) . . ?
N101 C101 C102 115.1(3) . . ?
N101 C101 B104 126.3(3) . . ?
C102 C101 B104 108.2(3) . . ?
N101 C101 B106 115.4(3) . . ?
C102 C101 B106 60.6(2) . . ?
B104 C101 B106 112.7(3) . . ?
N101 C101 B105 125.0(3) . . ?
C102 C101 B105 108.9(3) . . ?
B104 C101 B105 62.5(2) . . ?
B106 C101 B105 61.8(2) . . ?
N101 C101 B103 117.0(3) . . ?
C102 C101 B103 59.7(2) . . ?
B104 C101 B103 61.8(2) . . ?
B106 C101 B103 112.1(3) . . ?
B105 C101 B103 112.9(3) . . ?
C101 C102 B111 112.6(3) . . ?
C101 C102 B107 113.1(3) . . ?
B111 C102 B107 63.3(3) . . ?
C101 C102 B103 62.6(2) . . ?
B111 C102 B103 115.6(3) . . ?
B107 C102 B103 62.8(3) . . ?
C101 C102 B106 61.3(2) . . ?
B111 C102 B106 62.9(2) . . ?
B107 C102 B106 115.3(3) . . ?
B103 C102 B106 115.1(3) . . ?
P101 C103 P102 105.11(17) . . ?
C109 C104 C105 120.1(3) . . ?
C109 C104 P101 121.9(3) . . ?
C105 C104 P101 117.7(3) . . ?
C106 C105 C104 120.3(4) . . ?
C105 C106 C107 119.3(4) . . ?
C108 C107 C106 120.7(4) . . ?
C107 C108 C109 120.6(4) . . ?
C104 C109 C108 119.0(3) . . ?
C115 C110 C111 119.5(3) . . ?
C115 C110 P101 122.5(3) . . ?
C111 C110 P101 117.7(3) . . ?
C112 C111 C110 119.9(4) . . ?
C113 C112 C111 119.8(4) . . ?
C112 C113 C114 120.9(4) . . ?
C113 C114 C115 119.9(4) . . ?
C110 C115 C114 120.0(3) . . ?
C117 C116 C121 119.9(3) . . ?
C117 C116 P102 121.4(3) . . ?
C121 C116 P102 118.7(3) . . ?
C118 C117 C116 118.8(4) . . ?
C119 C118 C117 121.3(4) . . ?
C118 C119 C120 119.9(4) . . ?
C121 C120 C119 119.9(4) . . ?
C120 C121 C116 120.1(4) . . ?
C127 C122 C123 120.4(3) . . ?
C127 C122 P102 120.5(3) . . ?
C123 C122 P102 119.1(3) . . ?
C124 C123 C122 119.5(3) . . ?
C123 C124 C125 120.4(3) . . ?
C126 C125 C124 119.8(3) . . ?
C125 C126 C127 120.3(3) . . ?
C122 C127 C126 119.5(3) . . ?
N1S C1S C2S 179.7(8) . . ?
N2S C3S C4S 176.1(7) . . ?
N2A C3A C4A 176(2) . . ?
N3S C5S C6S 178(2) . . ?

_refine_diff_density_max         0.553
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_Pd2
_database_code_depnum_ccdc_archive 'CCDC 1855598'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H78 B20 Cl12 N2 P4 Pd2'
_chemical_formula_weight         1805.52

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'
N N 0.0061 0.0033 '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'
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                   10.0348(9)
_cell_length_b                   12.5745(13)
_cell_length_c                   17.0634(17)
_cell_angle_alpha                108.249(6)
_cell_angle_beta                 95.507(6)
_cell_angle_gamma                98.630(6)
_cell_volume                     1998.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1830
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.73

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.971
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8557
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63178
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8784
_reflns_number_gt                6606
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX3'
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+1.1670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8784
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54811(2) 0.58582(2) 0.60462(2) 0.01205(7) Uani 1 1 d . . . . .
Cl1 Cl 0.48473(7) 0.74901(6) 0.68231(5) 0.01858(16) Uani 1 1 d . . . . .
Cl2 Cl 0.62558(7) 0.43566(6) 0.51087(4) 0.01700(16) Uani 1 1 d . . . . .
P1 P 0.63631(7) 0.36729(6) 0.72649(4) 0.01052(16) Uani 1 1 d . . . . .
P2 P 0.71717(7) 0.60059(6) 0.70279(5) 0.01147(16) Uani 1 1 d . . . . .
N1 N 0.4942(2) 0.4008(2) 0.70581(14) 0.0114(5) Uani 1 1 d . . . . .
B3 B 0.3085(3) 0.1995(3) 0.6597(2) 0.0155(7) Uani 1 1 d . . . . .
H3 H 0.3771 0.1422 0.6286 0.019 Uiso 1 1 calc R U . . .
B4 B 0.3266(3) 0.2638(3) 0.7703(2) 0.0159(7) Uani 1 1 d . . . . .
H4 H 0.4059 0.2470 0.8134 0.019 Uiso 1 1 calc R U . . .
B5 B 0.2793(3) 0.4002(3) 0.7907(2) 0.0143(7) Uani 1 1 d . . . . .
H5 H 0.3264 0.4749 0.8474 0.017 Uiso 1 1 calc R U . . .
B6 B 0.2350(3) 0.4168(3) 0.6930(2) 0.0133(7) Uani 1 1 d . . . . .
H6 H 0.2555 0.5017 0.6836 0.016 Uiso 1 1 calc R U . . .
B7 B 0.1329(3) 0.1761(3) 0.6181(2) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.0845 0.1025 0.5608 0.022 Uiso 1 1 calc R U . . .
B8 B 0.1821(3) 0.1576(3) 0.7150(2) 0.0184(8) Uani 1 1 d . . . . .
H8 H 0.1664 0.0711 0.7220 0.022 Uiso 1 1 calc R U . . .
B9 B 0.1628(3) 0.2825(3) 0.7963(2) 0.0180(8) Uani 1 1 d . . . . .
H9 H 0.1332 0.2788 0.8571 0.022 Uiso 1 1 calc R U . . .
B10 B 0.1056(3) 0.3779(3) 0.7483(2) 0.0176(8) Uani 1 1 d . . . . .
H10 H 0.0381 0.4378 0.7772 0.021 Uiso 1 1 calc R U . . .
B11 B 0.0877(3) 0.3117(3) 0.6389(2) 0.0172(7) Uani 1 1 d . . . . .
H11 H 0.0091 0.3282 0.5951 0.021 Uiso 1 1 calc R U . . .
B12 B 0.0434(3) 0.2275(3) 0.7022(2) 0.0188(8) Uani 1 1 d . . . . .
H12 H -0.0646 0.1876 0.7012 0.023 Uiso 1 1 calc R U . . .
C1 C 0.3656(3) 0.3468(2) 0.71076(17) 0.0114(6) Uani 1 1 d . . . . .
C2 C 0.2457(3) 0.2922(3) 0.61803(18) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.2947(3) 0.3015(3) 0.53974(18) 0.0191(7) Uani 1 1 d . . . . .
H3A H 0.2495 0.2345 0.4922 0.029 Uiso 1 1 calc R U . . .
H3B H 0.3936 0.3055 0.5452 0.029 Uiso 1 1 calc R U . . .
H3C H 0.2731 0.3706 0.5307 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7611(3) 0.4633(2) 0.69791(18) 0.0118(6) Uani 1 1 d . . . . .
H4A H 0.7762 0.4242 0.6403 0.014 Uiso 1 1 calc R U . . .
H4B H 0.8485 0.4776 0.7352 0.014 Uiso 1 1 calc R U . . .
C5 C 0.6558(3) 0.2245(2) 0.67025(18) 0.0139(6) Uani 1 1 d . . . . .
C6 C 0.6740(3) 0.1946(3) 0.58584(19) 0.0224(7) Uani 1 1 d . . . . .
H6A H 0.6868 0.2517 0.5602 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6734(4) 0.0830(3) 0.5408(2) 0.0371(9) Uani 1 1 d . . . . .
H7A H 0.6876 0.0631 0.4841 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6523(4) -0.0009(3) 0.5774(2) 0.0406(10) Uani 1 1 d . . . . .
H8A H 0.6501 -0.0783 0.5456 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6345(3) 0.0278(3) 0.6597(2) 0.0297(8) Uani 1 1 d . . . . .
H9A H 0.6210 -0.0298 0.6848 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6360(3) 0.1404(3) 0.7065(2) 0.0197(7) Uani 1 1 d . . . . .
H10A H 0.6235 0.1597 0.7634 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6959(3) 0.3905(2) 0.83489(17) 0.0115(6) Uani 1 1 d . . . . .
C12 C 0.8134(3) 0.3523(3) 0.85778(18) 0.0150(6) Uani 1 1 d . . . . .
H12A H 0.8573 0.3074 0.8161 0.018 Uiso 1 1 calc R U . . .
C13 C 0.8647(3) 0.3803(3) 0.94135(19) 0.0181(7) Uani 1 1 d . . . . .
H13 H 0.9442 0.3546 0.9570 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8009(3) 0.4453(3) 1.00232(19) 0.0200(7) Uani 1 1 d . . . . .
H14 H 0.8370 0.4646 1.0596 0.024 Uiso 1 1 calc R U . . .
C15 C 0.6840(3) 0.4825(3) 0.97993(18) 0.0179(7) Uani 1 1 d . . . . .
H15 H 0.6401 0.5271 1.0219 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6315(3) 0.4547(2) 0.89661(18) 0.0143(6) Uani 1 1 d . . . . .
H16 H 0.5510 0.4795 0.8814 0.017 Uiso 1 1 calc R U . . .
C17 C 0.7073(3) 0.6718(2) 0.81196(18) 0.0142(6) Uani 1 1 d . . . . .
C18 C 0.8288(3) 0.7171(3) 0.86782(19) 0.0190(7) Uani 1 1 d . . . . .
H18 H 0.9139 0.7152 0.8479 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8251(3) 0.7646(3) 0.95226(19) 0.0224(7) Uani 1 1 d . . . . .
H19 H 0.9077 0.7947 0.9905 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7009(3) 0.7683(3) 0.98105(19) 0.0234(7) Uani 1 1 d . . . . .
H20 H 0.6985 0.8013 1.0390 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5808(3) 0.7243(3) 0.92589(19) 0.0206(7) Uani 1 1 d . . . . .
H21 H 0.4960 0.7272 0.9461 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5829(3) 0.6757(3) 0.84122(18) 0.0166(6) Uani 1 1 d . . . . .
H22 H 0.5000 0.6453 0.8034 0.020 Uiso 1 1 calc R U . . .
C23 C 0.8662(3) 0.6775(3) 0.67834(17) 0.0150(6) Uani 1 1 d . . . . .
C24 C 0.8634(3) 0.7899(3) 0.68258(19) 0.0212(7) Uani 1 1 d . . . . .
H24 H 0.7889 0.8238 0.7017 0.025 Uiso 1 1 calc R U . . .
C25 C 0.9685(3) 0.8518(3) 0.6592(2) 0.0266(8) Uani 1 1 d . . . . .
H25 H 0.9664 0.9284 0.6624 0.032 Uiso 1 1 calc R U . . .
C26 C 1.0767(3) 0.8025(3) 0.6310(2) 0.0303(8) Uani 1 1 d . . . . .
H26 H 1.1486 0.8449 0.6144 0.036 Uiso 1 1 calc R U . . .
C27 C 1.0803(3) 0.6920(3) 0.6268(2) 0.0352(9) Uani 1 1 d . . . . .
H27 H 1.1549 0.6583 0.6076 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9752(3) 0.6293(3) 0.6505(2) 0.0245(7) Uani 1 1 d . . . . .
H28 H 0.9783 0.5531 0.6476 0.029 Uiso 1 1 calc R U . . .
Cl1S Cl 0.41180(11) 0.92472(9) 0.08882(7) 0.0512(3) Uani 1 1 d . . . . .
Cl2S Cl 0.14358(9) 0.93923(8) 0.13998(6) 0.0406(2) Uani 1 1 d . . . . .
C1S C 0.2864(4) 1.0093(3) 0.1111(3) 0.0441(10) Uani 1 1 d . . . . .
H1S1 H 0.2567 1.0291 0.0612 0.053 Uiso 1 1 calc R U . . .
H1S2 H 0.3264 1.0813 0.1570 0.053 Uiso 1 1 calc R U . . .
Cl3S Cl 0.21502(9) 0.70777(8) 0.85181(7) 0.0453(3) Uani 1 1 d . . . . .
Cl4S Cl 0.16013(10) 0.93524(8) 0.87676(7) 0.0455(3) Uani 1 1 d . . . . .
C2S C 0.2715(4) 0.8415(3) 0.8431(3) 0.0372(9) Uani 1 1 d . . . . .
H2S1 H 0.2801 0.8321 0.7841 0.045 Uiso 1 1 calc R U . . .
H2S2 H 0.3629 0.8748 0.8768 0.045 Uiso 1 1 calc R U . . .


_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 2.2099(7) . ?
Pd1 Cl1 2.2853(8) . ?
Pd1 Cl2 2.3486(8) . ?
Pd1 Cl2 2.4209(7) 2_666 ?
Cl2 Pd1 2.4208(7) 2_666 ?
P1 N1 1.586(2) . ?
P1 C5 1.801(3) . ?
P1 C11 1.806(3) . ?
P1 C4 1.815(3) . ?
P2 C23 1.812(3) . ?
P2 C17 1.816(3) . ?
P2 C4 1.824(3) . ?
N1 C1 1.388(3) . ?
B3 C2 1.707(4) . ?
B3 C1 1.758(4) . ?
B3 B8 1.765(5) . ?
B3 B7 1.780(4) . ?
B3 B4 1.783(5) . ?
B3 H3 1.1200 . ?
B4 C1 1.700(4) . ?
B4 B8 1.773(5) . ?
B4 B9 1.774(5) . ?
B4 B5 1.786(5) . ?
B4 H4 1.1200 . ?
B5 C1 1.699(4) . ?
B5 B10 1.767(4) . ?
B5 B6 1.768(4) . ?
B5 B9 1.777(5) . ?
B5 H5 1.1200 . ?
B6 C2 1.710(4) . ?
B6 C1 1.739(4) . ?
B6 B10 1.775(5) . ?
B6 B11 1.781(5) . ?
B6 H6 1.1200 . ?
B7 C2 1.708(5) . ?
B7 B11 1.767(5) . ?
B7 B12 1.768(5) . ?
B7 B8 1.775(5) . ?
B7 H7 1.1200 . ?
B8 B12 1.785(5) . ?
B8 B9 1.791(5) . ?
B8 H8 1.1200 . ?
B9 B10 1.781(5) . ?
B9 B12 1.782(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.769(5) . ?
B10 B12 1.790(5) . ?
B10 H10 1.1200 . ?
B11 C2 1.695(4) . ?
B11 B12 1.777(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1 C2 1.769(4) . ?
C2 C3 1.499(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.382(4) . ?
C5 C6 1.408(4) . ?
C6 C7 1.372(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.372(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C16 1.390(4) . ?
C11 C12 1.405(4) . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.390(4) . ?
C17 C18 1.396(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.381(4) . ?
C23 C24 1.397(4) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
Cl1S C1S 1.761(4) . ?
Cl2S C1S 1.762(4) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl3S C2S 1.749(4) . ?
Cl4S C2S 1.750(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

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 Cl1 92.83(3) . . ?
P2 Pd1 Cl2 90.37(3) . . ?
Cl1 Pd1 Cl2 170.52(3) . . ?
P2 Pd1 Cl2 175.52(3) . 2_666 ?
Cl1 Pd1 Cl2 90.70(3) . 2_666 ?
Cl2 Pd1 Cl2 85.72(3) . 2_666 ?
Pd1 Cl2 Pd1 94.28(3) . 2_666 ?
N1 P1 C5 116.85(13) . . ?
N1 P1 C11 116.90(13) . . ?
C5 P1 C11 105.75(13) . . ?
N1 P1 C4 105.14(12) . . ?
C5 P1 C4 106.71(13) . . ?
C11 P1 C4 104.36(13) . . ?
C23 P2 C17 107.03(13) . . ?
C23 P2 C4 104.42(13) . . ?
C17 P2 C4 105.39(13) . . ?
C23 P2 Pd1 105.57(9) . . ?
C17 P2 Pd1 120.35(9) . . ?
C4 P2 Pd1 112.88(9) . . ?
C1 N1 P1 127.5(2) . . ?
C2 B3 C1 61.36(17) . . ?
C2 B3 B8 105.5(2) . . ?
C1 B3 B8 105.6(2) . . ?
C2 B3 B7 58.60(18) . . ?
C1 B3 B7 108.2(2) . . ?
B8 B3 B7 60.08(19) . . ?
C2 B3 B4 106.3(2) . . ?
C1 B3 B4 57.38(17) . . ?
B8 B3 B4 59.97(19) . . ?
B7 B3 B4 108.2(2) . . ?
C2 B3 H3 122.8 . . ?
C1 B3 H3 122.4 . . ?
B8 B3 H3 123.1 . . ?
B7 B3 H3 121.3 . . ?
B4 B3 H3 122.6 . . ?
C1 B4 B8 107.8(2) . . ?
C1 B4 B9 106.4(2) . . ?
B8 B4 B9 60.66(19) . . ?
C1 B4 B3 60.58(18) . . ?
B8 B4 B3 59.51(19) . . ?
B9 B4 B3 107.7(2) . . ?
C1 B4 B5 58.28(18) . . ?
B8 B4 B5 108.3(2) . . ?
B9 B4 B5 59.89(19) . . ?
B3 B4 B5 107.3(2) . . ?
C1 B4 H4 122.6 . . ?
B8 B4 H4 121.3 . . ?
B9 B4 H4 122.0 . . ?
B3 B4 H4 121.8 . . ?
B5 B4 H4 122.3 . . ?
C1 B5 B10 107.7(2) . . ?
C1 B5 B6 60.16(17) . . ?
B10 B5 B6 60.28(18) . . ?
C1 B5 B9 106.3(2) . . ?
B10 B5 B9 60.32(19) . . ?
B6 B5 B9 108.1(2) . . ?
C1 B5 B4 58.33(18) . . ?
B10 B5 B4 107.9(2) . . ?
B6 B5 B4 107.1(2) . . ?
B9 B5 B4 59.71(19) . . ?
C1 B5 H5 122.8 . . ?
B10 B5 H5 121.3 . . ?
B6 B5 H5 121.6 . . ?
B9 B5 H5 122.1 . . ?
B4 B5 H5 122.5 . . ?
C2 B6 C1 61.70(17) . . ?
C2 B6 B5 106.8(2) . . ?
C1 B6 B5 57.96(17) . . ?
C2 B6 B10 104.9(2) . . ?
C1 B6 B10 105.7(2) . . ?
B5 B6 B10 59.85(18) . . ?
C2 B6 B11 58.05(18) . . ?
C1 B6 B11 108.0(2) . . ?
B5 B6 B11 108.0(2) . . ?
B10 B6 B11 59.68(19) . . ?
C2 B6 H6 122.8 . . ?
C1 B6 H6 122.0 . . ?
B5 B6 H6 122.3 . . ?
B10 B6 H6 123.4 . . ?
B11 B6 H6 121.8 . . ?
C2 B7 B11 58.34(18) . . ?
C2 B7 B12 105.4(3) . . ?
B11 B7 B12 60.3(2) . . ?
C2 B7 B8 105.0(2) . . ?
B11 B7 B8 108.2(3) . . ?
B12 B7 B8 60.5(2) . . ?
C2 B7 B3 58.56(18) . . ?
B11 B7 B3 107.0(2) . . ?
B12 B7 B3 107.8(2) . . ?
B8 B7 B3 59.53(18) . . ?
C2 B7 H7 124.5 . . ?
B11 B7 H7 121.8 . . ?
B12 B7 H7 121.8 . . ?
B8 B7 H7 122.1 . . ?
B3 B7 H7 122.2 . . ?
B3 B8 B4 60.52(19) . . ?
B3 B8 B7 60.39(18) . . ?
B4 B8 B7 108.9(2) . . ?
B3 B8 B12 107.7(2) . . ?
B4 B8 B12 107.9(3) . . ?
B7 B8 B12 59.57(19) . . ?
B3 B8 B9 107.7(2) . . ?
B4 B8 B9 59.69(19) . . ?
B7 B8 B9 107.6(2) . . ?
B12 B8 B9 59.79(19) . . ?
B3 B8 H8 121.6 . . ?
B4 B8 H8 121.3 . . ?
B7 B8 H8 121.5 . . ?
B12 B8 H8 122.1 . . ?
B9 B8 H8 122.2 . . ?
B4 B9 B5 60.40(19) . . ?
B4 B9 B10 107.8(2) . . ?
B5 B9 B10 59.58(19) . . ?
B4 B9 B12 108.0(2) . . ?
B5 B9 B12 108.2(2) . . ?
B10 B9 B12 60.33(19) . . ?
B4 B9 B8 59.66(19) . . ?
B5 B9 B8 107.9(2) . . ?
B10 B9 B8 107.8(2) . . ?
B12 B9 B8 59.93(19) . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 121.6 . . ?
B10 B9 H9 121.9 . . ?
B12 B9 H9 121.5 . . ?
B8 B9 H9 122.0 . . ?
B5 B10 B11 108.5(2) . . ?
B5 B10 B6 59.87(18) . . ?
B11 B10 B6 60.32(19) . . ?
B5 B10 B9 60.10(18) . . ?
B11 B10 B9 107.8(3) . . ?
B6 B10 B9 107.6(2) . . ?
B5 B10 B12 108.3(2) . . ?
B11 B10 B12 59.9(2) . . ?
B6 B10 B12 107.9(2) . . ?
B9 B10 B12 59.9(2) . . ?
B5 B10 H10 121.4 . . ?
B11 B10 H10 121.5 . . ?
B6 B10 H10 121.9 . . ?
B9 B10 H10 122.0 . . ?
B12 B10 H10 121.8 . . ?
C2 B11 B7 59.08(18) . . ?
C2 B11 B10 105.8(2) . . ?
B7 B11 B10 108.6(2) . . ?
C2 B11 B12 105.6(2) . . ?
B7 B11 B12 59.9(2) . . ?
B10 B11 B12 60.7(2) . . ?
C2 B11 B6 58.88(18) . . ?
B7 B11 B6 108.0(2) . . ?
B10 B11 B6 60.00(19) . . ?
B12 B11 B6 108.2(2) . . ?
C2 B11 H11 124.0 . . ?
B7 B11 H11 121.4 . . ?
B10 B11 H11 121.7 . . ?
B12 B11 H11 122.0 . . ?
B6 B11 H11 121.6 . . ?
B7 B12 B11 59.8(2) . . ?
B7 B12 B9 108.3(2) . . ?
B11 B12 B9 107.4(2) . . ?
B7 B12 B8 59.93(19) . . ?
B11 B12 B8 107.3(2) . . ?
B9 B12 B8 60.28(19) . . ?
B7 B12 B10 107.6(2) . . ?
B11 B12 B10 59.5(2) . . ?
B9 B12 B10 59.79(19) . . ?
B8 B12 B10 107.6(2) . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 122.3 . . ?
B9 B12 H12 121.6 . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 122.1 . . ?
N1 C1 B5 122.5(2) . . ?
N1 C1 B4 127.3(2) . . ?
B5 C1 B4 63.39(19) . . ?
N1 C1 B6 114.2(2) . . ?
B5 C1 B6 61.88(18) . . ?
B4 C1 B6 112.5(2) . . ?
N1 C1 B3 121.3(2) . . ?
B5 C1 B3 112.5(2) . . ?
B4 C1 B3 62.04(19) . . ?
B6 C1 B3 108.4(2) . . ?
N1 C1 C2 117.2(2) . . ?
B5 C1 C2 107.3(2) . . ?
B4 C1 C2 107.2(2) . . ?
B6 C1 C2 58.35(16) . . ?
B3 C1 C2 57.91(17) . . ?
C3 C2 B11 122.0(2) . . ?
C3 C2 B3 117.2(2) . . ?
B11 C2 B3 113.9(2) . . ?
C3 C2 B7 122.0(3) . . ?
B11 C2 B7 62.58(19) . . ?
B3 C2 B7 62.83(19) . . ?
C3 C2 B6 116.8(3) . . ?
B11 C2 B6 63.07(19) . . ?
B3 C2 B6 112.2(2) . . ?
B7 C2 B6 114.2(2) . . ?
C3 C2 C1 117.0(2) . . ?
B11 C2 C1 110.6(2) . . ?
B3 C2 C1 60.74(17) . . ?
B7 C2 C1 111.1(2) . . ?
B6 C2 C1 59.95(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 P2 115.97(14) . . ?
P1 C4 H4A 108.3 . . ?
P2 C4 H4A 108.3 . . ?
P1 C4 H4B 108.3 . . ?
P2 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C10 C5 C6 119.4(3) . . ?
C10 C5 P1 120.0(2) . . ?
C6 C5 P1 120.2(2) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 119.7(2) . . ?
C12 C11 P1 120.5(2) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 120.0(3) . . ?
C22 C17 P2 121.7(2) . . ?
C18 C17 P2 118.3(2) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.5(3) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 P2 124.1(2) . . ?
C24 C23 P2 116.6(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.2(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
Cl1S C1S Cl2S 112.1(2) . . ?
Cl1S C1S H1S1 109.2 . . ?
Cl2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
Cl2S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
Cl3S C2S Cl4S 112.1(2) . . ?
Cl3S C2S H2S1 109.2 . . ?
Cl4S C2S H2S1 109.2 . . ?
Cl3S C2S H2S2 109.2 . . ?
Cl4S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?

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
C5 P1 N1 C1 56.7(3) . . . . ?
C11 P1 N1 C1 -70.0(3) . . . . ?
C4 P1 N1 C1 174.8(2) . . . . ?
C2 B3 B4 C1 -38.8(2) . . . . ?
B8 B3 B4 C1 -137.6(2) . . . . ?
B7 B3 B4 C1 -100.4(2) . . . . ?
C2 B3 B4 B8 98.8(2) . . . . ?
C1 B3 B4 B8 137.6(2) . . . . ?
B7 B3 B4 B8 37.2(2) . . . . ?
C2 B3 B4 B9 60.5(3) . . . . ?
C1 B3 B4 B9 99.2(2) . . . . ?
B8 B3 B4 B9 -38.3(2) . . . . ?
B7 B3 B4 B9 -1.2(3) . . . . ?
C2 B3 B4 B5 -2.6(3) . . . . ?
C1 B3 B4 B5 36.14(19) . . . . ?
B8 B3 B4 B5 -101.4(2) . . . . ?
B7 B3 B4 B5 -64.3(3) . . . . ?
B8 B4 B5 C1 -100.0(2) . . . . ?
B9 B4 B5 C1 -137.9(2) . . . . ?
B3 B4 B5 C1 -37.2(2) . . . . ?
C1 B4 B5 B10 100.2(2) . . . . ?
B8 B4 B5 B10 0.2(3) . . . . ?
B9 B4 B5 B10 -37.7(2) . . . . ?
B3 B4 B5 B10 63.1(3) . . . . ?
C1 B4 B5 B6 36.7(2) . . . . ?
B8 B4 B5 B6 -63.3(3) . . . . ?
B9 B4 B5 B6 -101.3(2) . . . . ?
B3 B4 B5 B6 -0.5(3) . . . . ?
C1 B4 B5 B9 137.9(2) . . . . ?
B8 B4 B5 B9 38.0(2) . . . . ?
B3 B4 B5 B9 100.8(2) . . . . ?
C1 B5 B6 C2 39.3(2) . . . . ?
B10 B5 B6 C2 -97.7(2) . . . . ?
B9 B5 B6 C2 -59.5(3) . . . . ?
B4 B5 B6 C2 3.4(3) . . . . ?
B10 B5 B6 C1 -137.0(3) . . . . ?
B9 B5 B6 C1 -98.8(3) . . . . ?
B4 B5 B6 C1 -35.9(2) . . . . ?
C1 B5 B6 B10 137.0(3) . . . . ?
B9 B5 B6 B10 38.2(2) . . . . ?
B4 B5 B6 B10 101.2(3) . . . . ?
C1 B5 B6 B11 100.4(2) . . . . ?
B10 B5 B6 B11 -36.6(2) . . . . ?
B9 B5 B6 B11 1.6(3) . . . . ?
B4 B5 B6 B11 64.5(3) . . . . ?
C1 B3 B7 C2 37.6(2) . . . . ?
B8 B3 B7 C2 135.4(3) . . . . ?
B4 B3 B7 C2 98.3(3) . . . . ?
C2 B3 B7 B11 -34.0(2) . . . . ?
C1 B3 B7 B11 3.6(3) . . . . ?
B8 B3 B7 B11 101.5(3) . . . . ?
B4 B3 B7 B11 64.4(3) . . . . ?
C2 B3 B7 B12 -97.5(3) . . . . ?
C1 B3 B7 B12 -59.9(3) . . . . ?
B8 B3 B7 B12 38.0(2) . . . . ?
B4 B3 B7 B12 0.8(3) . . . . ?
C2 B3 B7 B8 -135.4(3) . . . . ?
C1 B3 B7 B8 -97.8(3) . . . . ?
B4 B3 B7 B8 -37.1(2) . . . . ?
C2 B3 B8 B4 -100.1(2) . . . . ?
C1 B3 B8 B4 -36.1(2) . . . . ?
B7 B3 B8 B4 -138.5(3) . . . . ?
C2 B3 B8 B7 38.4(2) . . . . ?
C1 B3 B8 B7 102.4(2) . . . . ?
B4 B3 B8 B7 138.5(3) . . . . ?
C2 B3 B8 B12 0.9(3) . . . . ?
C1 B3 B8 B12 64.9(3) . . . . ?
B7 B3 B8 B12 -37.5(2) . . . . ?
B4 B3 B8 B12 101.0(3) . . . . ?
C2 B3 B8 B9 -62.2(3) . . . . ?
C1 B3 B8 B9 1.8(3) . . . . ?
B7 B3 B8 B9 -100.6(3) . . . . ?
B4 B3 B8 B9 37.9(2) . . . . ?
C1 B4 B8 B3 38.1(2) . . . . ?
B9 B4 B8 B3 137.3(2) . . . . ?
B5 B4 B8 B3 99.7(2) . . . . ?
C1 B4 B8 B7 0.6(3) . . . . ?
B9 B4 B8 B7 99.8(3) . . . . ?
B3 B4 B8 B7 -37.5(2) . . . . ?
B5 B4 B8 B7 62.2(3) . . . . ?
C1 B4 B8 B12 -62.5(3) . . . . ?
B9 B4 B8 B12 36.7(2) . . . . ?
B3 B4 B8 B12 -100.6(3) . . . . ?
B5 B4 B8 B12 -0.9(3) . . . . ?
C1 B4 B8 B9 -99.2(3) . . . . ?
B3 B4 B8 B9 -137.3(2) . . . . ?
B5 B4 B8 B9 -37.6(2) . . . . ?
C2 B7 B8 B3 -38.3(2) . . . . ?
B11 B7 B8 B3 -99.4(3) . . . . ?
B12 B7 B8 B3 -137.7(3) . . . . ?
C2 B7 B8 B4 -0.8(3) . . . . ?
B11 B7 B8 B4 -61.8(3) . . . . ?
B12 B7 B8 B4 -100.2(3) . . . . ?
B3 B7 B8 B4 37.5(2) . . . . ?
C2 B7 B8 B12 99.4(3) . . . . ?
B11 B7 B8 B12 38.3(2) . . . . ?
B3 B7 B8 B12 137.7(3) . . . . ?
C2 B7 B8 B9 62.4(3) . . . . ?
B11 B7 B8 B9 1.4(3) . . . . ?
B12 B7 B8 B9 -37.0(2) . . . . ?
B3 B7 B8 B9 100.7(3) . . . . ?
C1 B4 B9 B5 -36.4(2) . . . . ?
B8 B4 B9 B5 -137.9(2) . . . . ?
B3 B4 B9 B5 -100.1(2) . . . . ?
C1 B4 B9 B10 1.0(3) . . . . ?
B8 B4 B9 B10 -100.5(3) . . . . ?
B3 B4 B9 B10 -62.7(3) . . . . ?
B5 B4 B9 B10 37.4(2) . . . . ?
C1 B4 B9 B12 64.7(3) . . . . ?
B8 B4 B9 B12 -36.8(2) . . . . ?
B3 B4 B9 B12 1.0(3) . . . . ?
B5 B4 B9 B12 101.2(3) . . . . ?
C1 B4 B9 B8 101.5(2) . . . . ?
B3 B4 B9 B8 37.8(2) . . . . ?
B5 B4 B9 B8 137.9(2) . . . . ?
C1 B5 B9 B4 36.4(2) . . . . ?
B10 B5 B9 B4 137.9(3) . . . . ?
B6 B5 B9 B4 99.7(2) . . . . ?
C1 B5 B9 B10 -101.5(2) . . . . ?
B6 B5 B9 B10 -38.2(2) . . . . ?
B4 B5 B9 B10 -137.9(3) . . . . ?
C1 B5 B9 B12 -64.4(3) . . . . ?
B10 B5 B9 B12 37.1(2) . . . . ?
B6 B5 B9 B12 -1.1(3) . . . . ?
B4 B5 B9 B12 -100.8(3) . . . . ?
C1 B5 B9 B8 -1.0(3) . . . . ?
B10 B5 B9 B8 100.5(3) . . . . ?
B6 B5 B9 B8 62.3(3) . . . . ?
B4 B5 B9 B8 -37.4(2) . . . . ?
B3 B8 B9 B4 -38.3(2) . . . . ?
B7 B8 B9 B4 -102.0(3) . . . . ?
B12 B8 B9 B4 -138.9(3) . . . . ?
B3 B8 B9 B5 -0.5(3) . . . . ?
B4 B8 B9 B5 37.8(2) . . . . ?
B7 B8 B9 B5 -64.2(3) . . . . ?
B12 B8 B9 B5 -101.1(3) . . . . ?
B3 B8 B9 B10 62.4(3) . . . . ?
B4 B8 B9 B10 100.7(3) . . . . ?
B7 B8 B9 B10 -1.3(3) . . . . ?
B12 B8 B9 B10 -38.2(2) . . . . ?
B3 B8 B9 B12 100.6(3) . . . . ?
B4 B8 B9 B12 138.9(3) . . . . ?
B7 B8 B9 B12 36.9(2) . . . . ?
C1 B5 B10 B11 -1.3(3) . . . . ?
B6 B5 B10 B11 37.0(2) . . . . ?
B9 B5 B10 B11 -100.4(3) . . . . ?
B4 B5 B10 B11 -62.9(3) . . . . ?
C1 B5 B10 B6 -38.4(2) . . . . ?
B9 B5 B10 B6 -137.4(3) . . . . ?
B4 B5 B10 B6 -99.9(3) . . . . ?
C1 B5 B10 B9 99.0(3) . . . . ?
B6 B5 B10 B9 137.4(3) . . . . ?
B4 B5 B10 B9 37.5(2) . . . . ?
C1 B5 B10 B12 62.1(3) . . . . ?
B6 B5 B10 B12 100.5(3) . . . . ?
B9 B5 B10 B12 -36.9(2) . . . . ?
B4 B5 B10 B12 0.6(3) . . . . ?
C2 B6 B10 B5 101.1(2) . . . . ?
C1 B6 B10 B5 36.9(2) . . . . ?
B11 B6 B10 B5 138.9(3) . . . . ?
C2 B6 B10 B11 -37.8(2) . . . . ?
C1 B6 B10 B11 -102.0(2) . . . . ?
B5 B6 B10 B11 -138.9(3) . . . . ?
C2 B6 B10 B9 63.1(3) . . . . ?
C1 B6 B10 B9 -1.1(3) . . . . ?
B5 B6 B10 B9 -38.0(2) . . . . ?
B11 B6 B10 B9 100.9(3) . . . . ?
C2 B6 B10 B12 -0.1(3) . . . . ?
C1 B6 B10 B12 -64.3(3) . . . . ?
B5 B6 B10 B12 -101.2(2) . . . . ?
B11 B6 B10 B12 37.7(2) . . . . ?
B4 B9 B10 B5 -37.8(2) . . . . ?
B12 B9 B10 B5 -138.8(2) . . . . ?
B8 B9 B10 B5 -100.7(2) . . . . ?
B4 B9 B10 B11 63.8(3) . . . . ?
B5 B9 B10 B11 101.5(3) . . . . ?
B12 B9 B10 B11 -37.2(2) . . . . ?
B8 B9 B10 B11 0.8(3) . . . . ?
B4 B9 B10 B6 0.1(3) . . . . ?
B5 B9 B10 B6 37.9(2) . . . . ?
B12 B9 B10 B6 -100.9(3) . . . . ?
B8 B9 B10 B6 -62.9(3) . . . . ?
B4 B9 B10 B12 101.0(3) . . . . ?
B5 B9 B10 B12 138.8(2) . . . . ?
B8 B9 B10 B12 38.0(2) . . . . ?
B12 B7 B11 C2 135.2(2) . . . . ?
B8 B7 B11 C2 96.8(2) . . . . ?
B3 B7 B11 C2 34.0(2) . . . . ?
C2 B7 B11 B10 -97.7(2) . . . . ?
B12 B7 B11 B10 37.5(2) . . . . ?
B8 B7 B11 B10 -0.9(3) . . . . ?
B3 B7 B11 B10 -63.6(3) . . . . ?
C2 B7 B11 B12 -135.2(2) . . . . ?
B8 B7 B11 B12 -38.4(2) . . . . ?
B3 B7 B11 B12 -101.2(3) . . . . ?
C2 B7 B11 B6 -34.1(2) . . . . ?
B12 B7 B11 B6 101.1(3) . . . . ?
B8 B7 B11 B6 62.7(3) . . . . ?
B3 B7 B11 B6 -0.1(3) . . . . ?
B5 B10 B11 C2 1.6(3) . . . . ?
B6 B10 B11 C2 38.4(2) . . . . ?
B9 B10 B11 C2 -62.0(3) . . . . ?
B12 B10 B11 C2 -99.3(3) . . . . ?
B5 B10 B11 B7 63.7(3) . . . . ?
B6 B10 B11 B7 100.5(2) . . . . ?
B9 B10 B11 B7 0.0(3) . . . . ?
B12 B10 B11 B7 -37.2(2) . . . . ?
B5 B10 B11 B12 100.8(3) . . . . ?
B6 B10 B11 B12 137.7(2) . . . . ?
B9 B10 B11 B12 37.2(2) . . . . ?
B5 B10 B11 B6 -36.8(2) . . . . ?
B9 B10 B11 B6 -100.5(2) . . . . ?
B12 B10 B11 B6 -137.7(2) . . . . ?
C1 B6 B11 C2 -37.7(2) . . . . ?
B5 B6 B11 C2 -99.0(2) . . . . ?
B10 B6 B11 C2 -135.7(2) . . . . ?
C2 B6 B11 B7 34.2(2) . . . . ?
C1 B6 B11 B7 -3.5(3) . . . . ?
B5 B6 B11 B7 -64.8(3) . . . . ?
B10 B6 B11 B7 -101.5(3) . . . . ?
C2 B6 B11 B10 135.7(2) . . . . ?
C1 B6 B11 B10 98.0(2) . . . . ?
B5 B6 B11 B10 36.7(2) . . . . ?
C2 B6 B11 B12 97.5(3) . . . . ?
C1 B6 B11 B12 59.8(3) . . . . ?
B5 B6 B11 B12 -1.5(3) . . . . ?
B10 B6 B11 B12 -38.2(2) . . . . ?
C2 B7 B12 B11 38.5(2) . . . . ?
B8 B7 B12 B11 137.3(2) . . . . ?
B3 B7 B12 B11 99.8(3) . . . . ?
C2 B7 B12 B9 -61.5(3) . . . . ?
B11 B7 B12 B9 -100.0(3) . . . . ?
B8 B7 B12 B9 37.3(2) . . . . ?
B3 B7 B12 B9 -0.2(3) . . . . ?
C2 B7 B12 B8 -98.8(2) . . . . ?
B11 B7 B12 B8 -137.3(2) . . . . ?
B3 B7 B12 B8 -37.5(2) . . . . ?
C2 B7 B12 B10 1.7(3) . . . . ?
B11 B7 B12 B10 -36.8(2) . . . . ?
B8 B7 B12 B10 100.5(2) . . . . ?
B3 B7 B12 B10 63.0(3) . . . . ?
C2 B11 B12 B7 -38.9(2) . . . . ?
B10 B11 B12 B7 -138.5(2) . . . . ?
B6 B11 B12 B7 -100.6(2) . . . . ?
C2 B11 B12 B9 62.6(3) . . . . ?
B7 B11 B12 B9 101.4(3) . . . . ?
B10 B11 B12 B9 -37.1(2) . . . . ?
B6 B11 B12 B9 0.8(3) . . . . ?
C2 B11 B12 B8 -0.9(3) . . . . ?
B7 B11 B12 B8 37.9(2) . . . . ?
B10 B11 B12 B8 -100.6(3) . . . . ?
B6 B11 B12 B8 -62.7(3) . . . . ?
C2 B11 B12 B10 99.6(2) . . . . ?
B7 B11 B12 B10 138.5(2) . . . . ?
B6 B11 B12 B10 37.9(2) . . . . ?
B4 B9 B12 B7 -0.5(3) . . . . ?
B5 B9 B12 B7 63.4(3) . . . . ?
B10 B9 B12 B7 100.1(3) . . . . ?
B8 B9 B12 B7 -37.2(2) . . . . ?
B4 B9 B12 B11 -63.7(3) . . . . ?
B5 B9 B12 B11 0.2(3) . . . . ?
B10 B9 B12 B11 37.0(2) . . . . ?
B8 B9 B12 B11 -100.4(3) . . . . ?
B4 B9 B12 B8 36.7(2) . . . . ?
B5 B9 B12 B8 100.6(3) . . . . ?
B10 B9 B12 B8 137.3(2) . . . . ?
B4 B9 B12 B10 -100.7(3) . . . . ?
B5 B9 B12 B10 -36.8(2) . . . . ?
B8 B9 B12 B10 -137.3(2) . . . . ?
B3 B8 B12 B7 37.9(2) . . . . ?
B4 B8 B12 B7 101.8(3) . . . . ?
B9 B8 B12 B7 138.5(3) . . . . ?
B3 B8 B12 B11 0.0(3) . . . . ?
B4 B8 B12 B11 63.9(3) . . . . ?
B7 B8 B12 B11 -37.9(2) . . . . ?
B9 B8 B12 B11 100.6(3) . . . . ?
B3 B8 B12 B9 -100.6(3) . . . . ?
B4 B8 B12 B9 -36.6(2) . . . . ?
B7 B8 B12 B9 -138.5(3) . . . . ?
B3 B8 B12 B10 -62.6(3) . . . . ?
B4 B8 B12 B10 1.3(3) . . . . ?
B7 B8 B12 B10 -100.5(3) . . . . ?
B9 B8 B12 B10 37.9(2) . . . . ?
B5 B10 B12 B7 -64.3(3) . . . . ?
B11 B10 B12 B7 36.9(2) . . . . ?
B6 B10 B12 B7 -1.0(3) . . . . ?
B9 B10 B12 B7 -101.3(3) . . . . ?
B5 B10 B12 B11 -101.3(3) . . . . ?
B6 B10 B12 B11 -37.9(2) . . . . ?
B9 B10 B12 B11 -138.3(2) . . . . ?
B5 B10 B12 B9 37.0(2) . . . . ?
B11 B10 B12 B9 138.3(2) . . . . ?
B6 B10 B12 B9 100.3(2) . . . . ?
B5 B10 B12 B8 -1.1(3) . . . . ?
B11 B10 B12 B8 100.1(3) . . . . ?
B6 B10 B12 B8 62.2(3) . . . . ?
B9 B10 B12 B8 -38.1(2) . . . . ?
P1 N1 C1 B5 103.0(3) . . . . ?
P1 N1 C1 B4 23.6(4) . . . . ?
P1 N1 C1 B6 173.94(19) . . . . ?
P1 N1 C1 B3 -53.4(3) . . . . ?
P1 N1 C1 C2 -120.6(2) . . . . ?
B10 B5 C1 N1 140.6(3) . . . . ?
B6 B5 C1 N1 102.1(3) . . . . ?
B9 B5 C1 N1 -156.1(2) . . . . ?
B4 B5 C1 N1 -119.0(3) . . . . ?
B10 B5 C1 B4 -100.4(3) . . . . ?
B6 B5 C1 B4 -138.9(2) . . . . ?
B9 B5 C1 B4 -37.1(2) . . . . ?
B10 B5 C1 B6 38.4(2) . . . . ?
B9 B5 C1 B6 101.8(2) . . . . ?
B4 B5 C1 B6 138.9(2) . . . . ?
B10 B5 C1 B3 -61.2(3) . . . . ?
B6 B5 C1 B3 -99.6(2) . . . . ?
B9 B5 C1 B3 2.2(3) . . . . ?
B4 B5 C1 B3 39.3(2) . . . . ?
B10 B5 C1 C2 0.5(3) . . . . ?
B6 B5 C1 C2 -37.9(2) . . . . ?
B9 B5 C1 C2 63.9(3) . . . . ?
B4 B5 C1 C2 101.0(2) . . . . ?
B8 B4 C1 N1 -147.2(3) . . . . ?
B9 B4 C1 N1 149.1(3) . . . . ?
B3 B4 C1 N1 -109.6(3) . . . . ?
B5 B4 C1 N1 111.9(3) . . . . ?
B8 B4 C1 B5 100.9(2) . . . . ?
B9 B4 C1 B5 37.2(2) . . . . ?
B3 B4 C1 B5 138.5(2) . . . . ?
B8 B4 C1 B6 62.0(3) . . . . ?
B9 B4 C1 B6 -1.7(3) . . . . ?
B3 B4 C1 B6 99.6(2) . . . . ?
B5 B4 C1 B6 -38.9(2) . . . . ?
B8 B4 C1 B3 -37.6(2) . . . . ?
B9 B4 C1 B3 -101.4(2) . . . . ?
B5 B4 C1 B3 -138.5(2) . . . . ?
B8 B4 C1 C2 -0.2(3) . . . . ?
B9 B4 C1 C2 -64.0(3) . . . . ?
B3 B4 C1 C2 37.4(2) . . . . ?
B5 B4 C1 C2 -101.1(2) . . . . ?
C2 B6 C1 N1 108.2(3) . . . . ?
B5 B6 C1 N1 -115.3(3) . . . . ?
B10 B6 C1 N1 -153.0(2) . . . . ?
B11 B6 C1 N1 144.4(2) . . . . ?
C2 B6 C1 B5 -136.5(2) . . . . ?
B10 B6 C1 B5 -37.7(2) . . . . ?
B11 B6 C1 B5 -100.3(3) . . . . ?
C2 B6 C1 B4 -96.9(2) . . . . ?
B5 B6 C1 B4 39.5(2) . . . . ?
B10 B6 C1 B4 1.8(3) . . . . ?
B11 B6 C1 B4 -60.8(3) . . . . ?
C2 B6 C1 B3 -30.3(2) . . . . ?
B5 B6 C1 B3 106.2(2) . . . . ?
B10 B6 C1 B3 68.4(3) . . . . ?
B11 B6 C1 B3 5.8(3) . . . . ?
B5 B6 C1 C2 136.5(2) . . . . ?
B10 B6 C1 C2 98.8(2) . . . . ?
B11 B6 C1 C2 36.1(2) . . . . ?
C2 B3 C1 N1 -104.5(3) . . . . ?
B8 B3 C1 N1 156.0(2) . . . . ?
B7 B3 C1 N1 -140.9(3) . . . . ?
B4 B3 C1 N1 118.7(3) . . . . ?
C2 B3 C1 B5 96.9(2) . . . . ?
B8 B3 C1 B5 -2.5(3) . . . . ?
B7 B3 C1 B5 60.5(3) . . . . ?
B4 B3 C1 B5 -39.8(2) . . . . ?
C2 B3 C1 B4 136.7(2) . . . . ?
B8 B3 C1 B4 37.3(2) . . . . ?
B7 B3 C1 B4 100.4(3) . . . . ?
C2 B3 C1 B6 30.5(2) . . . . ?
B8 B3 C1 B6 -68.9(3) . . . . ?
B7 B3 C1 B6 -5.9(3) . . . . ?
B4 B3 C1 B6 -106.3(2) . . . . ?
B8 B3 C1 C2 -99.4(2) . . . . ?
B7 B3 C1 C2 -36.4(2) . . . . ?
B4 B3 C1 C2 -136.7(2) . . . . ?
B7 B11 C2 C3 112.3(3) . . . . ?
B10 B11 C2 C3 -145.2(3) . . . . ?
B12 B11 C2 C3 151.6(3) . . . . ?
B6 B11 C2 C3 -106.2(3) . . . . ?
B7 B11 C2 B3 -37.6(2) . . . . ?
B10 B11 C2 B3 64.9(3) . . . . ?
B12 B11 C2 B3 1.6(3) . . . . ?
B6 B11 C2 B3 103.8(3) . . . . ?
B10 B11 C2 B7 102.5(3) . . . . ?
B12 B11 C2 B7 39.2(2) . . . . ?
B6 B11 C2 B7 141.5(2) . . . . ?
B7 B11 C2 B6 -141.5(2) . . . . ?
B10 B11 C2 B6 -38.9(2) . . . . ?
B12 B11 C2 B6 -102.2(2) . . . . ?
B7 B11 C2 C1 -103.8(2) . . . . ?
B10 B11 C2 C1 -1.3(3) . . . . ?
B12 B11 C2 C1 -64.5(3) . . . . ?
B6 B11 C2 C1 37.7(2) . . . . ?
C1 B3 C2 C3 107.3(3) . . . . ?
B8 B3 C2 C3 -153.1(3) . . . . ?
B7 B3 C2 C3 -114.0(3) . . . . ?
B4 B3 C2 C3 144.3(3) . . . . ?
C1 B3 C2 B11 -101.2(2) . . . . ?
B8 B3 C2 B11 -1.6(3) . . . . ?
B7 B3 C2 B11 37.5(2) . . . . ?
B4 B3 C2 B11 -64.2(3) . . . . ?
C1 B3 C2 B7 -138.7(2) . . . . ?
B8 B3 C2 B7 -39.1(2) . . . . ?
B4 B3 C2 B7 -101.7(2) . . . . ?
C1 B3 C2 B6 -31.9(2) . . . . ?
B8 B3 C2 B6 67.6(3) . . . . ?
B7 B3 C2 B6 106.8(3) . . . . ?
B4 B3 C2 B6 5.0(3) . . . . ?
B8 B3 C2 C1 99.6(2) . . . . ?
B7 B3 C2 C1 138.7(2) . . . . ?
B4 B3 C2 C1 36.95(19) . . . . ?
B11 B7 C2 C3 -112.3(3) . . . . ?
B12 B7 C2 C3 -151.7(3) . . . . ?
B8 B7 C2 C3 145.3(3) . . . . ?
B3 B7 C2 C3 106.5(3) . . . . ?
B12 B7 C2 B11 -39.4(2) . . . . ?
B8 B7 C2 B11 -102.3(3) . . . . ?
B3 B7 C2 B11 -141.1(2) . . . . ?
B11 B7 C2 B3 141.1(2) . . . . ?
B12 B7 C2 B3 101.7(3) . . . . ?
B8 B7 C2 B3 38.8(2) . . . . ?
B11 B7 C2 B6 37.5(2) . . . . ?
B12 B7 C2 B6 -1.9(3) . . . . ?
B8 B7 C2 B6 -64.8(3) . . . . ?
B3 B7 C2 B6 -103.6(3) . . . . ?
B11 B7 C2 C1 103.0(2) . . . . ?
B12 B7 C2 C1 63.6(3) . . . . ?
B8 B7 C2 C1 0.7(3) . . . . ?
B3 B7 C2 C1 -38.1(2) . . . . ?
C1 B6 C2 C3 -107.2(3) . . . . ?
B5 B6 C2 C3 -144.8(2) . . . . ?
B10 B6 C2 C3 152.8(2) . . . . ?
B11 B6 C2 C3 114.2(3) . . . . ?
C1 B6 C2 B11 138.6(2) . . . . ?
B5 B6 C2 B11 101.0(2) . . . . ?
B10 B6 C2 B11 38.6(2) . . . . ?
C1 B6 C2 B3 32.2(2) . . . . ?
B5 B6 C2 B3 -5.4(3) . . . . ?
B10 B6 C2 B3 -67.8(3) . . . . ?
B11 B6 C2 B3 -106.4(3) . . . . ?
C1 B6 C2 B7 101.3(2) . . . . ?
B5 B6 C2 B7 63.7(3) . . . . ?
B10 B6 C2 B7 1.3(3) . . . . ?
B11 B6 C2 B7 -37.3(2) . . . . ?
B5 B6 C2 C1 -37.57(19) . . . . ?
B10 B6 C2 C1 -100.0(2) . . . . ?
B11 B6 C2 C1 -138.6(2) . . . . ?
N1 C1 C2 C3 3.9(4) . . . . ?
B5 C1 C2 C3 146.3(3) . . . . ?
B4 C1 C2 C3 -146.9(3) . . . . ?
B6 C1 C2 C3 106.9(3) . . . . ?
B3 C1 C2 C3 -107.6(3) . . . . ?
N1 C1 C2 B11 -142.0(3) . . . . ?
B5 C1 C2 B11 0.5(3) . . . . ?
B4 C1 C2 B11 67.2(3) . . . . ?
B6 C1 C2 B11 -39.0(2) . . . . ?
B3 C1 C2 B11 106.5(3) . . . . ?
N1 C1 C2 B3 111.5(3) . . . . ?
B5 C1 C2 B3 -106.1(2) . . . . ?
B4 C1 C2 B3 -39.3(2) . . . . ?
B6 C1 C2 B3 -145.6(2) . . . . ?
N1 C1 C2 B7 150.5(2) . . . . ?
B5 C1 C2 B7 -67.1(3) . . . . ?
B4 C1 C2 B7 -0.3(3) . . . . ?
B6 C1 C2 B7 -106.6(3) . . . . ?
B3 C1 C2 B7 39.0(2) . . . . ?
N1 C1 C2 B6 -102.9(3) . . . . ?
B5 C1 C2 B6 39.5(2) . . . . ?
B4 C1 C2 B6 106.2(2) . . . . ?
B3 C1 C2 B6 145.6(2) . . . . ?
N1 P1 C4 P2 27.25(19) . . . . ?
C5 P1 C4 P2 151.99(15) . . . . ?
C11 P1 C4 P2 -96.33(17) . . . . ?
C23 P2 C4 P1 176.00(15) . . . . ?
C17 P2 C4 P1 63.39(18) . . . . ?
Pd1 P2 C4 P1 -69.85(16) . . . . ?
N1 P1 C5 C10 -97.5(2) . . . . ?
C11 P1 C5 C10 34.5(3) . . . . ?
C4 P1 C5 C10 145.2(2) . . . . ?
N1 P1 C5 C6 74.5(3) . . . . ?
C11 P1 C5 C6 -153.5(2) . . . . ?
C4 P1 C5 C6 -42.7(3) . . . . ?
C10 C5 C6 C7 -0.6(4) . . . . ?
P1 C5 C6 C7 -172.7(3) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 C10 0.7(5) . . . . ?
C6 C5 C10 C9 0.1(4) . . . . ?
P1 C5 C10 C9 172.1(2) . . . . ?
C8 C9 C10 C5 -0.1(5) . . . . ?
N1 P1 C11 C16 -11.9(3) . . . . ?
C5 P1 C11 C16 -143.9(2) . . . . ?
C4 P1 C11 C16 103.7(2) . . . . ?
N1 P1 C11 C12 173.3(2) . . . . ?
C5 P1 C11 C12 41.3(3) . . . . ?
C4 P1 C11 C12 -71.1(3) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
P1 C11 C12 C13 173.9(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
P1 C11 C16 C15 -173.7(2) . . . . ?
C23 P2 C17 C22 147.9(2) . . . . ?
C4 P2 C17 C22 -101.3(2) . . . . ?
Pd1 P2 C17 C22 27.6(3) . . . . ?
C23 P2 C17 C18 -36.1(3) . . . . ?
C4 P2 C17 C18 74.6(3) . . . . ?
Pd1 P2 C17 C18 -156.4(2) . . . . ?
C22 C17 C18 C19 0.6(4) . . . . ?
P2 C17 C18 C19 -175.4(2) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
P2 C17 C22 C21 175.7(2) . . . . ?
C17 P2 C23 C28 120.0(3) . . . . ?
C4 P2 C23 C28 8.6(3) . . . . ?
Pd1 P2 C23 C28 -110.7(3) . . . . ?
C17 P2 C23 C24 -64.9(2) . . . . ?
C4 P2 C23 C24 -176.3(2) . . . . ?
Pd1 P2 C23 C24 64.5(2) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
P2 C23 C24 C25 -175.4(2) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C24 C23 C28 C27 -0.3(5) . . . . ?
P2 C23 C28 C27 174.8(3) . . . . ?
C26 C27 C28 C23 0.1(5) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_Pd4
_database_code_depnum_ccdc_archive 'CCDC 1855600'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H34 B10 Cl3 N P2 Pd'
_chemical_formula_weight         761.34

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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   16.5388(16)
_cell_length_b                   15.5576(14)
_cell_length_c                   26.972(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6940.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1988
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      23.39

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             3064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.880
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_T_max  0.8250
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47928
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         25.688
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6592
_reflns_number_gt                4388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+36.1719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6592
_refine_ls_number_parameters     502
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28940(2) 0.01579(3) 0.59731(2) 0.02259(12) Uani 1 1 d . U . . .
Cl1 Cl 0.23389(11) -0.07171(10) 0.53753(6) 0.0431(5) Uani 1 1 d . U . . .
Cl2 Cl 0.36241(10) -0.10014(9) 0.63420(7) 0.0400(4) Uani 1 1 d . U . . .
P1 P 0.35623(8) 0.18767(9) 0.61835(5) 0.0165(3) Uani 1 1 d . U . . .
P2 P 0.22216(9) 0.12388(10) 0.56234(6) 0.0288(4) Uani 1 1 d . U . . .
N1 N 0.3374(2) 0.1021(3) 0.64958(16) 0.0178(10) Uani 1 1 d . U . . .
B3 B 0.3154(4) 0.0999(5) 0.7011(2) 0.0245(14) Uani 1 1 d . U . . .
B4 B 0.2146(4) 0.1004(5) 0.7265(2) 0.0287(15) Uani 1 1 d . U . . .
H4 H 0.1617 0.1148 0.7019 0.034 Uiso 1 1 calc R U . . .
B5 B 0.2062(4) 0.0237(6) 0.7751(2) 0.0396(17) Uani 1 1 d . U . . .
H5 H 0.1484 -0.0118 0.7821 0.048 Uiso 1 1 calc R U . . .
B6 B 0.3017(4) -0.0284(6) 0.7823(3) 0.0485(19) Uani 1 1 d . U . . .
H6 H 0.3074 -0.0975 0.7935 0.058 Uiso 1 1 calc R U . . .
B7 B 0.3794(4) 0.1278(5) 0.7516(3) 0.0382(17) Uani 1 1 d . U . . .
H7 H 0.4379 0.1613 0.7437 0.046 Uiso 1 1 calc R U . . .
B8 B 0.2850(4) 0.1801(5) 0.7447(3) 0.0358(16) Uani 1 1 d . U . . .
H8 H 0.2793 0.2487 0.7327 0.043 Uiso 1 1 calc R U . . .
B9 B 0.2184(5) 0.1345(6) 0.7894(3) 0.0429(18) Uani 1 1 d . U . . .
H9 H 0.1688 0.1734 0.8067 0.052 Uiso 1 1 calc R U . . .
B10 B 0.2718(4) 0.0546(6) 0.8236(3) 0.053(2) Uani 1 1 d . U . . .
H10 H 0.2573 0.0407 0.8634 0.063 Uiso 1 1 calc R U . . .
B11 B 0.3723(5) 0.0512(6) 0.8007(3) 0.053(2) Uani 1 1 d . U . . .
H11 H 0.4250 0.0346 0.8249 0.063 Uiso 1 1 calc R U . . .
B12 B 0.3212(5) 0.1510(7) 0.8048(3) 0.052(2) Uani 1 1 d . U . . .
H12 H 0.3403 0.2010 0.8323 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2681(3) 0.0086(4) 0.7257(2) 0.0306(13) Uani 1 1 d . U . . .
H1 H 0.2506 -0.0414 0.6978 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3626(3) 0.0232(4) 0.7402(2) 0.0346(14) Uani 1 1 d . U . . .
H2 H 0.4121 -0.0161 0.7232 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2611(3) 0.2212(3) 0.5922(2) 0.0264(13) Uani 1 1 d . U . . .
H3A H 0.2689 0.2678 0.5677 0.032 Uiso 1 1 calc R U . . .
H3B H 0.2237 0.2414 0.6184 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4024(3) 0.2770(4) 0.6490(2) 0.0227(13) Uani 1 1 d . U . . .
C5 C 0.4817(3) 0.2687(4) 0.6666(2) 0.0315(16) Uani 1 1 d . U . . .
H5A H 0.5072 0.2140 0.6670 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5226(4) 0.3399(4) 0.6834(3) 0.050(2) Uani 1 1 d . U . . .
H6A H 0.5761 0.3338 0.6955 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4868(4) 0.4201(4) 0.6827(3) 0.054(2) Uani 1 1 d . U . . .
H7A H 0.5156 0.4689 0.6945 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4088(4) 0.4291(4) 0.6649(3) 0.0435(19) Uani 1 1 d . U . . .
H8A H 0.3843 0.4842 0.6639 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3666(3) 0.3577(4) 0.6486(2) 0.0288(14) Uani 1 1 d . U . . .
H9A H 0.3126 0.3640 0.6370 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4216(7) 0.1721(7) 0.5705(3) 0.017(3) Uani 0.5 1 d G U P A 1
C11 C 0.4268(6) 0.2344(6) 0.5337(4) 0.019(3) Uani 0.5 1 d G U P A 1
H11A H 0.3939 0.2844 0.5355 0.023 Uiso 0.5 1 calc R U P A 1
C12 C 0.4800(5) 0.2236(6) 0.4943(3) 0.027(3) Uani 0.5 1 d G U P A 1
H12A H 0.4836 0.2662 0.4692 0.032 Uiso 0.5 1 calc R U P A 1
C13 C 0.5280(5) 0.1504(6) 0.4917(3) 0.024(3) Uani 0.5 1 d G U P A 1
H13 H 0.5644 0.1430 0.4648 0.029 Uiso 0.5 1 calc R U P A 1
C14 C 0.5228(5) 0.0880(5) 0.5285(4) 0.031(3) Uani 0.5 1 d G U P A 1
H14 H 0.5557 0.0380 0.5267 0.037 Uiso 0.5 1 calc R U P A 1
C15 C 0.4696(7) 0.0989(7) 0.5679(3) 0.026(3) Uani 0.5 1 d G U P A 1
H15 H 0.4660 0.0563 0.5930 0.031 Uiso 0.5 1 calc R U P A 1
C10A C 0.4298(7) 0.1534(7) 0.5694(3) 0.012(3) Uani 0.5 1 d G U P A 2
C11A C 0.4385(5) 0.1985(6) 0.5253(3) 0.019(3) Uani 0.5 1 d G U P A 2
H11B H 0.4018 0.2435 0.5173 0.022 Uiso 0.5 1 calc R U P A 2
C12A C 0.5007(5) 0.1779(6) 0.4928(3) 0.021(3) Uani 0.5 1 d G U P A 2
H12B H 0.5067 0.2088 0.4626 0.025 Uiso 0.5 1 calc R U P A 2
C13A C 0.5543(5) 0.1121(6) 0.5044(3) 0.029(3) Uani 0.5 1 d G U P A 2
H13A H 0.5969 0.0980 0.4822 0.034 Uiso 0.5 1 calc R U P A 2
C14A C 0.5457(6) 0.0670(6) 0.5486(3) 0.024(3) Uani 0.5 1 d G U P A 2
H14A H 0.5823 0.0220 0.5566 0.029 Uiso 0.5 1 calc R U P A 2
C15A C 0.4834(7) 0.0876(7) 0.5811(3) 0.019(3) Uani 0.5 1 d G U P A 2
H15A H 0.4774 0.0568 0.6113 0.023 Uiso 0.5 1 calc R U P A 2
C16 C 0.2488(7) 0.1510(8) 0.4930(4) 0.028(3) Uani 0.5 1 d G U P B 1
C17 C 0.3006(9) 0.0979(8) 0.4663(5) 0.034(5) Uani 0.5 1 d G U P B 1
H17 H 0.3187 0.0453 0.4803 0.041 Uiso 0.5 1 calc R U P B 1
C18 C 0.3259(8) 0.1218(8) 0.4192(5) 0.053(4) Uani 0.5 1 d G U P B 1
H18 H 0.3613 0.0856 0.4009 0.064 Uiso 0.5 1 calc R U P B 1
C19 C 0.2994(7) 0.1988(8) 0.3986(3) 0.064(4) Uani 0.5 1 d G U P B 1
H19 H 0.3168 0.2152 0.3664 0.077 Uiso 0.5 1 calc R U P B 1
C20 C 0.2476(7) 0.2519(6) 0.4253(3) 0.059(4) Uani 0.5 1 d G U P B 1
H20 H 0.2295 0.3045 0.4113 0.071 Uiso 0.5 1 calc R U P B 1
C21 C 0.2223(6) 0.2279(7) 0.4724(3) 0.045(3) Uani 0.5 1 d G U P B 1
H21 H 0.1869 0.2642 0.4906 0.054 Uiso 0.5 1 calc R U P B 1
C16A C 0.2323(7) 0.1351(8) 0.5022(4) 0.028(3) Uani 0.5 1 d G U P B 2
C17A C 0.2942(8) 0.0974(9) 0.4749(5) 0.034(5) Uani 0.5 1 d G U P B 2
H17A H 0.3290 0.0566 0.4900 0.041 Uiso 0.5 1 calc R U P B 2
C18A C 0.3050(7) 0.1194(9) 0.4254(5) 0.049(5) Uani 0.5 1 d G U P B 2
H18A H 0.3472 0.0936 0.4067 0.059 Uiso 0.5 1 calc R U P B 2
C19A C 0.2539(7) 0.1790(8) 0.4032(3) 0.061(4) Uani 0.5 1 d G U P B 2
H19A H 0.2613 0.1941 0.3693 0.074 Uiso 0.5 1 calc R U P B 2
C20A C 0.1921(6) 0.2167(8) 0.4305(4) 0.071(5) Uani 0.5 1 d G U P B 2
H20A H 0.1573 0.2575 0.4153 0.086 Uiso 0.5 1 calc R U P B 2
C21A C 0.1813(6) 0.1948(8) 0.4800(4) 0.080(7) Uani 0.5 1 d G U P B 2
H21A H 0.1391 0.2205 0.4987 0.096 Uiso 0.5 1 calc R U P B 2
C22 C 0.1150(3) 0.1132(5) 0.5816(3) 0.018(3) Uani 0.5 1 d G U P B 1
C23 C 0.0722(4) 0.0462(5) 0.5598(3) 0.028(3) Uani 0.5 1 d G U P B 1
H23 H 0.0989 0.0073 0.5382 0.033 Uiso 0.5 1 calc R U P B 1
C24 C -0.0097(4) 0.0361(4) 0.5698(3) 0.028(3) Uani 0.5 1 d G U P B 1
H24 H -0.0390 -0.0097 0.5549 0.034 Uiso 0.5 1 calc R U P B 1
C25 C -0.0488(3) 0.0931(5) 0.6014(3) 0.026(2) Uani 0.5 1 d G U P B 1
H25 H -0.1048 0.0862 0.6082 0.031 Uiso 0.5 1 calc R U P B 1
C26 C -0.0060(5) 0.1601(5) 0.6231(3) 0.030(3) Uani 0.5 1 d G U P B 1
H26 H -0.0327 0.1990 0.6448 0.036 Uiso 0.5 1 calc R U P B 1
C27 C 0.0759(5) 0.1702(5) 0.6132(3) 0.024(3) Uani 0.5 1 d G U P B 1
H27 H 0.1052 0.2160 0.6281 0.029 Uiso 0.5 1 calc R U P B 1
C22A C 0.1118(3) 0.1309(5) 0.5583(3) 0.021(3) Uani 0.5 1 d G U P B 2
C23A C 0.0685(4) 0.1042(5) 0.5169(3) 0.028(3) Uani 0.5 1 d G U P B 2
H23A H 0.0963 0.0895 0.4872 0.033 Uiso 0.5 1 calc R U P B 2
C24A C -0.0153(4) 0.0991(5) 0.5188(3) 0.030(3) Uani 0.5 1 d G U P B 2
H24A H -0.0449 0.0808 0.4905 0.036 Uiso 0.5 1 calc R U P B 2
C25A C -0.0559(3) 0.1206(5) 0.5622(3) 0.034(3) Uani 0.5 1 d G U P B 2
H25A H -0.1132 0.1171 0.5636 0.040 Uiso 0.5 1 calc R U P B 2
C26A C -0.0126(5) 0.1473(6) 0.6036(3) 0.036(3) Uani 0.5 1 d G U P B 2
H26A H -0.0403 0.1621 0.6333 0.043 Uiso 0.5 1 calc R U P B 2
C27A C 0.0712(5) 0.1525(6) 0.6017(3) 0.027(3) Uani 0.5 1 d G U P B 2
H27A H 0.1008 0.1707 0.6300 0.033 Uiso 0.5 1 calc R U P B 2
C1S C 0.0438(10) 0.2582(8) 0.7388(7) 0.089(5) Uani 0.5 1 d D U P C 2
H1S1 H 0.0667 0.2779 0.7707 0.106 Uiso 0.5 1 calc R U P C 2
H1S2 H 0.0903 0.2474 0.7165 0.106 Uiso 0.5 1 calc R U P C 2
Cl1S Cl 0.0000 0.15991(19) 0.7500 0.0689(9) Uani 1 2 d DS TU P C 2
Cl2S Cl -0.0017(3) 0.3342(3) 0.7172(2) 0.0916(18) Uani 0.5 1 d D U P C 2


_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 N1 2.103(4) . ?
Pd1 P2 2.2258(17) . ?
Pd1 Cl1 2.3012(16) . ?
Pd1 Cl2 2.3878(17) . ?
Pd1 P1 2.9486(15) . ?
P1 N1 1.606(4) . ?
P1 C10 1.701(6) . ?
P1 C4 1.788(6) . ?
P1 C3 1.802(5) . ?
P1 C10A 1.872(6) . ?
P2 C16A 1.640(9) . ?
P2 C3 1.831(6) . ?
P2 C22A 1.831(6) . ?
P2 C22 1.853(6) . ?
P2 C16 1.968(8) . ?
N1 B3 1.437(8) . ?
B3 C1 1.751(9) . ?
B3 C2 1.774(9) . ?
B3 B7 1.779(10) . ?
B3 B8 1.786(10) . ?
B3 B4 1.803(9) . ?
B4 C1 1.681(9) . ?
B4 B8 1.769(10) . ?
B4 B5 1.777(10) . ?
B4 B9 1.778(10) . ?
B4 H4 1.1200 . ?
B5 C1 1.696(8) . ?
B5 B10 1.767(10) . ?
B5 B9 1.779(12) . ?
B5 B6 1.785(11) . ?
B5 H5 1.1200 . ?
B6 C2 1.718(9) . ?
B6 C1 1.725(9) . ?
B6 B11 1.772(12) . ?
B6 B10 1.776(13) . ?
B6 H6 1.1200 . ?
B7 C2 1.678(10) . ?
B7 B12 1.764(10) . ?
B7 B8 1.770(11) . ?
B7 B11 1.786(12) . ?
B7 H7 1.1200 . ?
B8 B9 1.782(10) . ?
B8 B12 1.787(11) . ?
B8 H8 1.1200 . ?
B9 B12 1.770(11) . ?
B9 B10 1.782(12) . ?
B9 H9 1.1200 . ?
B10 B11 1.773(10) . ?
B10 B12 1.782(13) . ?
B10 H10 1.1200 . ?
B11 C2 1.696(10) . ?
B11 B12 1.771(14) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1 C2 1.628(7) . ?
C1 H1 1.1200 . ?
C2 H2 1.1200 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.389(8) . ?
C4 C5 1.401(7) . ?
C5 C6 1.373(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.382(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11B 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12B 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C1S Cl2S 1.518(14) . ?
C1S Cl1S 1.719(12) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
Cl1S C1S 1.719(12) 4_556 ?
Cl2S Cl2S 1.773(11) 4_556 ?
Cl2S C1S 1.816(16) 4_556 ?

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
N1 Pd1 P2 89.45(13) . . ?
N1 Pd1 Cl1 176.58(13) . . ?
P2 Pd1 Cl1 87.18(6) . . ?
N1 Pd1 Cl2 90.68(13) . . ?
P2 Pd1 Cl2 179.47(6) . . ?
Cl1 Pd1 Cl2 92.69(7) . . ?
N1 Pd1 P1 31.81(12) . . ?
P2 Pd1 P1 65.40(5) . . ?
Cl1 Pd1 P1 145.17(5) . . ?
Cl2 Pd1 P1 114.53(5) . . ?
N1 P1 C10 113.8(4) . . ?
N1 P1 C4 119.0(3) . . ?
C10 P1 C4 101.0(5) . . ?
N1 P1 C3 106.0(2) . . ?
C10 P1 C3 107.4(5) . . ?
C4 P1 C3 109.2(3) . . ?
N1 P1 C10A 105.0(4) . . ?
C4 P1 C10A 105.6(5) . . ?
C3 P1 C10A 112.0(4) . . ?
N1 P1 Pd1 43.67(16) . . ?
C10 P1 Pd1 87.8(5) . . ?
C4 P1 Pd1 162.5(2) . . ?
C3 P1 Pd1 81.92(18) . . ?
C10A P1 Pd1 81.4(4) . . ?
C16A P2 C3 108.1(5) . . ?
C16A P2 C22A 92.1(5) . . ?
C3 P2 C22A 109.1(3) . . ?
C3 P2 C22 106.7(3) . . ?
C3 P2 C16 99.4(4) . . ?
C22 P2 C16 119.9(4) . . ?
C16A P2 Pd1 116.6(4) . . ?
C3 P2 Pd1 105.22(18) . . ?
C22A P2 Pd1 124.6(3) . . ?
C22 P2 Pd1 106.9(3) . . ?
C16 P2 Pd1 116.9(4) . . ?
B3 N1 P1 125.2(4) . . ?
B3 N1 Pd1 122.5(4) . . ?
P1 N1 Pd1 104.5(2) . . ?
N1 B3 C1 119.9(5) . . ?
N1 B3 C2 118.7(5) . . ?
C1 B3 C2 55.0(3) . . ?
N1 B3 B7 125.7(5) . . ?
C1 B3 B7 100.0(5) . . ?
C2 B3 B7 56.4(4) . . ?
N1 B3 B8 133.7(6) . . ?
C1 B3 B8 101.1(4) . . ?
C2 B3 B8 101.7(5) . . ?
B7 B3 B8 59.6(4) . . ?
N1 B3 B4 127.0(5) . . ?
C1 B3 B4 56.4(3) . . ?
C2 B3 B4 100.6(4) . . ?
B7 B3 B4 104.9(4) . . ?
B8 B3 B4 59.1(4) . . ?
C1 B4 B8 104.6(5) . . ?
C1 B4 B5 58.7(4) . . ?
B8 B4 B5 108.6(5) . . ?
C1 B4 B9 104.4(5) . . ?
B8 B4 B9 60.3(4) . . ?
B5 B4 B9 60.0(4) . . ?
C1 B4 B3 60.2(4) . . ?
B8 B4 B3 60.0(4) . . ?
B5 B4 B3 110.4(5) . . ?
B9 B4 B3 109.4(5) . . ?
C1 B4 H4 124.9 . . ?
B8 B4 H4 122.5 . . ?
B5 B4 H4 120.7 . . ?
B9 B4 H4 122.3 . . ?
B3 B4 H4 119.8 . . ?
C1 B5 B10 104.5(5) . . ?
C1 B5 B4 57.8(4) . . ?
B10 B5 B4 108.4(6) . . ?
C1 B5 B9 103.7(5) . . ?
B10 B5 B9 60.3(5) . . ?
B4 B5 B9 60.0(4) . . ?
C1 B5 B6 59.4(4) . . ?
B10 B5 B6 60.0(5) . . ?
B4 B5 B6 108.5(5) . . ?
B9 B5 B6 108.5(6) . . ?
C1 B5 H5 125.4 . . ?
B10 B5 H5 122.2 . . ?
B4 B5 H5 121.4 . . ?
B9 B5 H5 122.5 . . ?
B6 B5 H5 120.8 . . ?
C2 B6 C1 56.4(3) . . ?
C2 B6 B11 58.1(4) . . ?
C1 B6 B11 103.1(6) . . ?
C2 B6 B10 103.7(6) . . ?
C1 B6 B10 102.9(6) . . ?
B11 B6 B10 60.0(5) . . ?
C2 B6 B5 103.5(5) . . ?
C1 B6 B5 57.8(4) . . ?
B11 B6 B5 107.2(7) . . ?
B10 B6 B5 59.5(4) . . ?
C2 B6 H6 125.2 . . ?
C1 B6 H6 125.9 . . ?
B11 B6 H6 122.6 . . ?
B10 B6 H6 123.6 . . ?
B5 B6 H6 122.7 . . ?
C2 B7 B12 104.9(6) . . ?
C2 B7 B8 106.3(5) . . ?
B12 B7 B8 60.7(4) . . ?
C2 B7 B3 61.7(4) . . ?
B12 B7 B3 110.4(5) . . ?
B8 B7 B3 60.4(4) . . ?
C2 B7 B11 58.5(4) . . ?
B12 B7 B11 59.9(5) . . ?
B8 B7 B11 109.1(5) . . ?
B3 B7 B11 111.4(5) . . ?
C2 B7 H7 124.0 . . ?
B12 B7 H7 122.1 . . ?
B8 B7 H7 121.8 . . ?
B3 B7 H7 118.7 . . ?
B11 B7 H7 120.7 . . ?
B4 B8 B7 106.7(5) . . ?
B4 B8 B9 60.1(4) . . ?
B7 B8 B9 106.9(6) . . ?
B4 B8 B3 61.0(4) . . ?
B7 B8 B3 60.0(4) . . ?
B9 B8 B3 110.0(6) . . ?
B4 B8 B12 107.1(6) . . ?
B7 B8 B12 59.5(4) . . ?
B9 B8 B12 59.5(4) . . ?
B3 B8 B12 109.0(6) . . ?
B4 B8 H8 122.2 . . ?
B7 B8 H8 122.9 . . ?
B9 B8 H8 121.5 . . ?
B3 B8 H8 120.1 . . ?
B12 B8 H8 122.1 . . ?
B12 B9 B4 107.5(5) . . ?
B12 B9 B5 107.5(6) . . ?
B4 B9 B5 59.9(4) . . ?
B12 B9 B8 60.4(4) . . ?
B4 B9 B8 59.6(4) . . ?
B5 B9 B8 107.9(5) . . ?
B12 B9 B10 60.2(5) . . ?
B4 B9 B10 107.7(6) . . ?
B5 B9 B10 59.5(5) . . ?
B8 B9 B10 108.7(5) . . ?
B12 B9 H9 121.8 . . ?
B4 B9 H9 122.2 . . ?
B5 B9 H9 122.1 . . ?
B8 B9 H9 121.3 . . ?
B10 B9 H9 121.6 . . ?
B5 B10 B11 108.0(6) . . ?
B5 B10 B6 60.5(4) . . ?
B11 B10 B6 59.9(5) . . ?
B5 B10 B12 107.5(6) . . ?
B11 B10 B12 59.8(5) . . ?
B6 B10 B12 107.8(5) . . ?
B5 B10 B9 60.2(5) . . ?
B11 B10 B9 107.8(6) . . ?
B6 B10 B9 108.7(5) . . ?
B12 B10 B9 59.6(5) . . ?
B5 B10 H10 121.7 . . ?
B11 B10 H10 121.9 . . ?
B6 B10 H10 121.3 . . ?
B12 B10 H10 122.3 . . ?
B9 B10 H10 121.6 . . ?
C2 B11 B12 103.9(6) . . ?
C2 B11 B6 59.3(4) . . ?
B12 B11 B6 108.4(6) . . ?
C2 B11 B10 104.8(5) . . ?
B12 B11 B10 60.3(5) . . ?
B6 B11 B10 60.1(5) . . ?
C2 B11 B7 57.6(4) . . ?
B12 B11 B7 59.5(5) . . ?
B6 B11 B7 107.6(5) . . ?
B10 B11 B7 107.4(6) . . ?
C2 B11 H11 125.1 . . ?
B12 B11 H11 122.5 . . ?
B6 B11 H11 121.0 . . ?
B10 B11 H11 122.2 . . ?
B7 B11 H11 122.3 . . ?
B7 B12 B9 107.7(6) . . ?
B7 B12 B11 60.7(5) . . ?
B9 B12 B11 108.4(7) . . ?
B7 B12 B10 108.0(7) . . ?
B9 B12 B10 60.2(5) . . ?
B11 B12 B10 59.9(5) . . ?
B7 B12 B8 59.8(4) . . ?
B9 B12 B8 60.1(4) . . ?
B11 B12 B8 109.0(6) . . ?
B10 B12 B8 108.5(6) . . ?
B7 B12 H12 121.8 . . ?
B9 B12 H12 121.7 . . ?
B11 B12 H12 121.1 . . ?
B10 B12 H12 121.6 . . ?
B8 B12 H12 121.3 . . ?
C2 C1 B4 112.6(5) . . ?
C2 C1 B5 111.7(5) . . ?
B4 C1 B5 63.5(4) . . ?
C2 C1 B6 61.6(4) . . ?
B4 C1 B6 116.2(5) . . ?
B5 C1 B6 62.9(4) . . ?
C2 C1 B3 63.2(4) . . ?
B4 C1 B3 63.4(4) . . ?
B5 C1 B3 117.0(5) . . ?
B6 C1 B3 117.5(5) . . ?
C2 C1 H1 120.5 . . ?
B4 C1 H1 117.6 . . ?
B5 C1 H1 117.8 . . ?
B6 C1 H1 116.5 . . ?
B3 C1 H1 115.2 . . ?
C1 C2 B7 109.8(5) . . ?
C1 C2 B11 111.0(5) . . ?
B7 C2 B11 63.9(5) . . ?
C1 C2 B6 62.0(4) . . ?
B7 C2 B6 115.4(5) . . ?
B11 C2 B6 62.6(4) . . ?
C1 C2 B3 61.8(3) . . ?
B7 C2 B3 62.0(4) . . ?
B11 C2 B3 116.2(6) . . ?
B6 C2 B3 116.7(5) . . ?
C1 C2 H2 121.8 . . ?
B7 C2 H2 118.9 . . ?
B11 C2 H2 117.7 . . ?
B6 C2 H2 116.4 . . ?
B3 C2 H2 116.4 . . ?
P1 C3 P2 103.9(3) . . ?
P1 C3 H3A 111.0 . . ?
P2 C3 H3A 111.0 . . ?
P1 C3 H3B 111.0 . . ?
P2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C9 C4 C5 119.0(5) . . ?
C9 C4 P1 121.1(4) . . ?
C5 C4 P1 119.0(4) . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C8 119.6(6) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C4 120.5(5) . . ?
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 P1 118.8(6) . . ?
C15 C10 P1 121.2(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A P1 121.8(5) . . ?
C15A C10A P1 117.7(5) . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11B 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12B 120.0 . . ?
C13A C12A H12B 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 P2 120.2(7) . . ?
C21 C16 P2 119.5(7) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A P2 123.7(7) . . ?
C21A C16A P2 115.8(7) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C16A C21A H21A 120.0 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 P2 115.9(4) . . ?
C27 C22 P2 124.0(4) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C23A C22A C27A 120.0 . . ?
C23A C22A P2 122.9(5) . . ?
C27A C22A P2 116.4(5) . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
Cl2S C1S Cl1S 123.5(11) . . ?
Cl2S C1S H1S1 106.5 . . ?
Cl1S C1S H1S1 106.5 . . ?
Cl2S C1S H1S2 106.5 . . ?
Cl1S C1S H1S2 106.5 . . ?
H1S1 C1S H1S2 106.5 . . ?
C1S Cl1S C1S 54.4(10) . 4_556 ?
C1S Cl2S Cl2S 66.5(8) . 4_556 ?
C1S Cl2S C1S 55.4(10) . 4_556 ?
Cl2S Cl2S C1S 50.0(5) 4_556 4_556 ?

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
C10 P1 N1 B3 151.9(7) . . . . ?
C4 P1 N1 B3 33.1(5) . . . . ?
C3 P1 N1 B3 -90.3(5) . . . . ?
C10A P1 N1 B3 151.0(6) . . . . ?
Pd1 P1 N1 B3 -149.5(5) . . . . ?
C10 P1 N1 Pd1 -58.6(6) . . . . ?
C4 P1 N1 Pd1 -177.4(2) . . . . ?
C3 P1 N1 Pd1 59.2(3) . . . . ?
C10A P1 N1 Pd1 -59.5(5) . . . . ?
P1 N1 B3 C1 161.0(4) . . . . ?
Pd1 N1 B3 C1 16.6(7) . . . . ?
P1 N1 B3 C2 -135.1(5) . . . . ?
Pd1 N1 B3 C2 80.5(6) . . . . ?
P1 N1 B3 B7 -67.7(8) . . . . ?
Pd1 N1 B3 B7 147.9(5) . . . . ?
P1 N1 B3 B8 12.2(9) . . . . ?
Pd1 N1 B3 B8 -132.2(6) . . . . ?
P1 N1 B3 B4 92.4(7) . . . . ?
Pd1 N1 B3 B4 -52.0(8) . . . . ?
N1 B3 B4 C1 104.4(7) . . . . ?
C2 B3 B4 C1 -34.4(4) . . . . ?
B7 B3 B4 C1 -92.2(5) . . . . ?
B8 B3 B4 C1 -131.8(5) . . . . ?
N1 B3 B4 B8 -123.8(7) . . . . ?
C1 B3 B4 B8 131.8(5) . . . . ?
C2 B3 B4 B8 97.3(5) . . . . ?
B7 B3 B4 B8 39.5(5) . . . . ?
N1 B3 B4 B5 136.0(6) . . . . ?
C1 B3 B4 B5 31.6(5) . . . . ?
C2 B3 B4 B5 -2.9(6) . . . . ?
B7 B3 B4 B5 -60.7(6) . . . . ?
B8 B3 B4 B5 -100.2(6) . . . . ?
N1 B3 B4 B9 -159.7(6) . . . . ?
C1 B3 B4 B9 95.9(6) . . . . ?
C2 B3 B4 B9 61.4(6) . . . . ?
B7 B3 B4 B9 3.6(7) . . . . ?
B8 B3 B4 B9 -35.9(5) . . . . ?
B8 B4 B5 C1 -96.1(5) . . . . ?
B9 B4 B5 C1 -133.3(5) . . . . ?
B3 B4 B5 C1 -32.1(4) . . . . ?
C1 B4 B5 B10 95.9(5) . . . . ?
B8 B4 B5 B10 -0.3(7) . . . . ?
B9 B4 B5 B10 -37.5(5) . . . . ?
B3 B4 B5 B10 63.7(7) . . . . ?
C1 B4 B5 B9 133.3(5) . . . . ?
B8 B4 B5 B9 37.2(5) . . . . ?
B3 B4 B5 B9 101.2(5) . . . . ?
C1 B4 B5 B6 32.3(5) . . . . ?
B8 B4 B5 B6 -63.9(7) . . . . ?
B9 B4 B5 B6 -101.1(6) . . . . ?
B3 B4 B5 B6 0.1(7) . . . . ?
C1 B5 B6 C2 34.5(5) . . . . ?
B10 B5 B6 C2 -98.1(6) . . . . ?
B4 B5 B6 C2 2.8(7) . . . . ?
B9 B5 B6 C2 -60.8(6) . . . . ?
B10 B5 B6 C1 -132.6(6) . . . . ?
B4 B5 B6 C1 -31.7(5) . . . . ?
B9 B5 B6 C1 -95.3(5) . . . . ?
C1 B5 B6 B11 94.9(6) . . . . ?
B10 B5 B6 B11 -37.8(5) . . . . ?
B4 B5 B6 B11 63.2(7) . . . . ?
B9 B5 B6 B11 -0.4(7) . . . . ?
C1 B5 B6 B10 132.6(6) . . . . ?
B4 B5 B6 B10 101.0(6) . . . . ?
B9 B5 B6 B10 37.3(5) . . . . ?
N1 B3 B7 C2 -103.4(7) . . . . ?
C1 B3 B7 C2 35.2(4) . . . . ?
B8 B3 B7 C2 132.3(5) . . . . ?
B4 B3 B7 C2 92.9(5) . . . . ?
N1 B3 B7 B12 160.2(6) . . . . ?
C1 B3 B7 B12 -61.2(7) . . . . ?
C2 B3 B7 B12 -96.4(6) . . . . ?
B8 B3 B7 B12 35.9(6) . . . . ?
B4 B3 B7 B12 -3.4(8) . . . . ?
N1 B3 B7 B8 124.4(7) . . . . ?
C1 B3 B7 B8 -97.0(5) . . . . ?
C2 B3 B7 B8 -132.3(5) . . . . ?
B4 B3 B7 B8 -39.3(5) . . . . ?
N1 B3 B7 B11 -135.2(6) . . . . ?
C1 B3 B7 B11 3.4(6) . . . . ?
C2 B3 B7 B11 -31.8(5) . . . . ?
B8 B3 B7 B11 100.4(6) . . . . ?
B4 B3 B7 B11 61.1(7) . . . . ?
C1 B4 B8 B7 1.8(6) . . . . ?
B5 B4 B8 B7 63.1(6) . . . . ?
B9 B4 B8 B7 100.2(6) . . . . ?
B3 B4 B8 B7 -40.2(4) . . . . ?
C1 B4 B8 B9 -98.4(5) . . . . ?
B5 B4 B8 B9 -37.1(5) . . . . ?
B3 B4 B8 B9 -140.4(6) . . . . ?
C1 B4 B8 B3 42.0(4) . . . . ?
B5 B4 B8 B3 103.3(5) . . . . ?
B9 B4 B8 B3 140.4(6) . . . . ?
C1 B4 B8 B12 -60.7(6) . . . . ?
B5 B4 B8 B12 0.7(7) . . . . ?
B9 B4 B8 B12 37.8(5) . . . . ?
B3 B4 B8 B12 -102.6(6) . . . . ?
C2 B7 B8 B4 -2.1(6) . . . . ?
B12 B7 B8 B4 -100.3(6) . . . . ?
B3 B7 B8 B4 40.6(4) . . . . ?
B11 B7 B8 B4 -63.7(6) . . . . ?
C2 B7 B8 B9 61.0(6) . . . . ?
B12 B7 B8 B9 -37.3(5) . . . . ?
B3 B7 B8 B9 103.7(6) . . . . ?
B11 B7 B8 B9 -0.7(7) . . . . ?
C2 B7 B8 B3 -42.7(5) . . . . ?
B12 B7 B8 B3 -141.0(6) . . . . ?
B11 B7 B8 B3 -104.4(6) . . . . ?
C2 B7 B8 B12 98.2(6) . . . . ?
B3 B7 B8 B12 141.0(6) . . . . ?
B11 B7 B8 B12 36.6(6) . . . . ?
N1 B3 B8 B4 113.5(7) . . . . ?
C1 B3 B8 B4 -39.3(4) . . . . ?
C2 B3 B8 B4 -95.5(5) . . . . ?
B7 B3 B8 B4 -134.5(5) . . . . ?
N1 B3 B8 B7 -112.0(7) . . . . ?
C1 B3 B8 B7 95.2(5) . . . . ?
C2 B3 B8 B7 39.0(4) . . . . ?
B4 B3 B8 B7 134.5(5) . . . . ?
N1 B3 B8 B9 149.5(6) . . . . ?
C1 B3 B8 B9 -3.3(6) . . . . ?
C2 B3 B8 B9 -59.5(6) . . . . ?
B7 B3 B8 B9 -98.5(6) . . . . ?
B4 B3 B8 B9 36.0(5) . . . . ?
N1 B3 B8 B12 -147.0(6) . . . . ?
C1 B3 B8 B12 60.2(6) . . . . ?
C2 B3 B8 B12 4.0(6) . . . . ?
B7 B3 B8 B12 -35.0(5) . . . . ?
B4 B3 B8 B12 99.5(6) . . . . ?
C1 B4 B9 B12 60.5(7) . . . . ?
B8 B4 B9 B12 -38.3(6) . . . . ?
B5 B4 B9 B12 100.4(7) . . . . ?
B3 B4 B9 B12 -2.5(8) . . . . ?
C1 B4 B9 B5 -39.9(4) . . . . ?
B8 B4 B9 B5 -138.7(5) . . . . ?
B3 B4 B9 B5 -102.9(5) . . . . ?
C1 B4 B9 B8 98.8(5) . . . . ?
B5 B4 B9 B8 138.7(5) . . . . ?
B3 B4 B9 B8 35.8(5) . . . . ?
C1 B4 B9 B10 -3.0(6) . . . . ?
B8 B4 B9 B10 -101.8(6) . . . . ?
B5 B4 B9 B10 36.9(5) . . . . ?
B3 B4 B9 B10 -66.0(6) . . . . ?
C1 B5 B9 B12 -61.2(6) . . . . ?
B10 B5 B9 B12 37.9(5) . . . . ?
B4 B5 B9 B12 -100.5(5) . . . . ?
B6 B5 B9 B12 0.7(6) . . . . ?
C1 B5 B9 B4 39.3(4) . . . . ?
B10 B5 B9 B4 138.4(5) . . . . ?
B6 B5 B9 B4 101.2(5) . . . . ?
C1 B5 B9 B8 2.6(6) . . . . ?
B10 B5 B9 B8 101.6(6) . . . . ?
B4 B5 B9 B8 -36.7(5) . . . . ?
B6 B5 B9 B8 64.4(6) . . . . ?
C1 B5 B9 B10 -99.0(5) . . . . ?
B4 B5 B9 B10 -138.4(5) . . . . ?
B6 B5 B9 B10 -37.2(5) . . . . ?
B4 B8 B9 B12 137.2(6) . . . . ?
B7 B8 B9 B12 37.3(6) . . . . ?
B3 B8 B9 B12 100.8(6) . . . . ?
B7 B8 B9 B4 -99.9(6) . . . . ?
B3 B8 B9 B4 -36.4(5) . . . . ?
B12 B8 B9 B4 -137.2(6) . . . . ?
B4 B8 B9 B5 36.9(5) . . . . ?
B7 B8 B9 B5 -63.1(6) . . . . ?
B3 B8 B9 B5 0.5(7) . . . . ?
B12 B8 B9 B5 -100.3(6) . . . . ?
B4 B8 B9 B10 99.9(6) . . . . ?
B7 B8 B9 B10 0.0(7) . . . . ?
B3 B8 B9 B10 63.6(7) . . . . ?
B12 B8 B9 B10 -37.3(6) . . . . ?
C1 B5 B10 B11 -2.9(8) . . . . ?
B4 B5 B10 B11 -63.3(8) . . . . ?
B9 B5 B10 B11 -100.6(7) . . . . ?
B6 B5 B10 B11 37.9(6) . . . . ?
C1 B5 B10 B6 -40.8(5) . . . . ?
B4 B5 B10 B6 -101.2(6) . . . . ?
B9 B5 B10 B6 -138.6(5) . . . . ?
C1 B5 B10 B12 60.2(7) . . . . ?
B4 B5 B10 B12 -0.2(7) . . . . ?
B9 B5 B10 B12 -37.6(5) . . . . ?
B6 B5 B10 B12 101.0(6) . . . . ?
C1 B5 B10 B9 97.7(6) . . . . ?
B4 B5 B10 B9 37.3(5) . . . . ?
B6 B5 B10 B9 138.6(5) . . . . ?
C2 B6 B10 B5 97.8(5) . . . . ?
C1 B6 B10 B5 39.7(4) . . . . ?
B11 B6 B10 B5 137.5(6) . . . . ?
C2 B6 B10 B11 -39.7(5) . . . . ?
C1 B6 B10 B11 -97.8(6) . . . . ?
B5 B6 B10 B11 -137.5(6) . . . . ?
C2 B6 B10 B12 -2.6(7) . . . . ?
C1 B6 B10 B12 -60.7(6) . . . . ?
B11 B6 B10 B12 37.1(5) . . . . ?
B5 B6 B10 B12 -100.4(6) . . . . ?
C2 B6 B10 B9 60.5(6) . . . . ?
C1 B6 B10 B9 2.4(7) . . . . ?
B11 B6 B10 B9 100.2(6) . . . . ?
B5 B6 B10 B9 -37.3(5) . . . . ?
B12 B9 B10 B5 -137.6(6) . . . . ?
B4 B9 B10 B5 -37.1(5) . . . . ?
B8 B9 B10 B5 -100.2(6) . . . . ?
B12 B9 B10 B11 -36.7(6) . . . . ?
B4 B9 B10 B11 63.8(7) . . . . ?
B5 B9 B10 B11 100.9(6) . . . . ?
B8 B9 B10 B11 0.7(8) . . . . ?
B12 B9 B10 B6 -100.1(6) . . . . ?
B4 B9 B10 B6 0.3(7) . . . . ?
B5 B9 B10 B6 37.5(5) . . . . ?
B8 B9 B10 B6 -62.8(7) . . . . ?
B4 B9 B10 B12 100.4(6) . . . . ?
B5 B9 B10 B12 137.6(6) . . . . ?
B8 B9 B10 B12 37.4(5) . . . . ?
C1 B6 B11 C2 -35.6(5) . . . . ?
B10 B6 B11 C2 -133.0(6) . . . . ?
B5 B6 B11 C2 -95.5(5) . . . . ?
C2 B6 B11 B12 95.5(6) . . . . ?
C1 B6 B11 B12 59.9(6) . . . . ?
B10 B6 B11 B12 -37.5(5) . . . . ?
B5 B6 B11 B12 0.0(7) . . . . ?
C2 B6 B11 B10 133.0(6) . . . . ?
C1 B6 B11 B10 97.5(6) . . . . ?
B5 B6 B11 B10 37.6(5) . . . . ?
C2 B6 B11 B7 32.6(5) . . . . ?
C1 B6 B11 B7 -2.9(7) . . . . ?
B10 B6 B11 B7 -100.4(6) . . . . ?
B5 B6 B11 B7 -62.8(7) . . . . ?
B5 B10 B11 C2 2.4(9) . . . . ?
B6 B10 B11 C2 40.6(5) . . . . ?
B12 B10 B11 C2 -97.8(6) . . . . ?
B9 B10 B11 C2 -61.2(8) . . . . ?
B5 B10 B11 B12 100.1(7) . . . . ?
B6 B10 B11 B12 138.3(6) . . . . ?
B9 B10 B11 B12 36.6(6) . . . . ?
B5 B10 B11 B6 -38.2(6) . . . . ?
B12 B10 B11 B6 -138.3(6) . . . . ?
B9 B10 B11 B6 -101.8(6) . . . . ?
B5 B10 B11 B7 62.5(8) . . . . ?
B6 B10 B11 B7 100.7(6) . . . . ?
B12 B10 B11 B7 -37.7(6) . . . . ?
B9 B10 B11 B7 -1.1(8) . . . . ?
B12 B7 B11 C2 134.8(6) . . . . ?
B8 B7 B11 C2 97.8(6) . . . . ?
B3 B7 B11 C2 33.0(5) . . . . ?
C2 B7 B11 B12 -134.8(6) . . . . ?
B8 B7 B11 B12 -37.0(5) . . . . ?
B3 B7 B11 B12 -101.8(6) . . . . ?
C2 B7 B11 B6 -33.3(5) . . . . ?
B12 B7 B11 B6 101.4(6) . . . . ?
B8 B7 B11 B6 64.5(7) . . . . ?
B3 B7 B11 B6 -0.4(8) . . . . ?
C2 B7 B11 B10 -96.7(6) . . . . ?
B12 B7 B11 B10 38.1(6) . . . . ?
B8 B7 B11 B10 1.1(8) . . . . ?
B3 B7 B11 B10 -63.7(7) . . . . ?
C2 B7 B12 B9 -62.8(7) . . . . ?
B8 B7 B12 B9 37.7(6) . . . . ?
B3 B7 B12 B9 2.0(9) . . . . ?
B11 B7 B12 B9 -101.6(7) . . . . ?
C2 B7 B12 B11 38.8(5) . . . . ?
B8 B7 B12 B11 139.4(6) . . . . ?
B3 B7 B12 B11 103.6(6) . . . . ?
C2 B7 B12 B10 0.8(7) . . . . ?
B8 B7 B12 B10 101.4(6) . . . . ?
B3 B7 B12 B10 65.6(7) . . . . ?
B11 B7 B12 B10 -38.0(5) . . . . ?
C2 B7 B12 B8 -100.6(6) . . . . ?
B3 B7 B12 B8 -35.7(6) . . . . ?
B11 B7 B12 B8 -139.4(6) . . . . ?
B4 B9 B12 B7 0.3(9) . . . . ?
B5 B9 B12 B7 63.5(7) . . . . ?
B8 B9 B12 B7 -37.6(6) . . . . ?
B10 B9 B12 B7 101.0(7) . . . . ?
B4 B9 B12 B11 -63.8(7) . . . . ?
B5 B9 B12 B11 -0.7(7) . . . . ?
B8 B9 B12 B11 -101.8(6) . . . . ?
B10 B9 B12 B11 36.9(5) . . . . ?
B4 B9 B12 B10 -100.7(6) . . . . ?
B5 B9 B12 B10 -37.5(5) . . . . ?
B8 B9 B12 B10 -138.6(6) . . . . ?
B4 B9 B12 B8 37.9(5) . . . . ?
B5 B9 B12 B8 101.1(6) . . . . ?
B10 B9 B12 B8 138.6(6) . . . . ?
C2 B11 B12 B7 -38.1(5) . . . . ?
B6 B11 B12 B7 -100.0(6) . . . . ?
B10 B11 B12 B7 -137.4(6) . . . . ?
C2 B11 B12 B9 62.3(6) . . . . ?
B6 B11 B12 B9 0.4(7) . . . . ?
B10 B11 B12 B9 -37.0(5) . . . . ?
B7 B11 B12 B9 100.4(6) . . . . ?
C2 B11 B12 B10 99.3(6) . . . . ?
B6 B11 B12 B10 37.4(5) . . . . ?
B7 B11 B12 B10 137.4(6) . . . . ?
C2 B11 B12 B8 -1.6(7) . . . . ?
B6 B11 B12 B8 -63.5(7) . . . . ?
B10 B11 B12 B8 -100.9(6) . . . . ?
B7 B11 B12 B8 36.5(5) . . . . ?
B5 B10 B12 B7 -62.7(7) . . . . ?
B11 B10 B12 B7 38.3(5) . . . . ?
B6 B10 B12 B7 1.2(7) . . . . ?
B9 B10 B12 B7 -100.5(6) . . . . ?
B5 B10 B12 B9 37.8(5) . . . . ?
B11 B10 B12 B9 138.8(6) . . . . ?
B6 B10 B12 B9 101.7(6) . . . . ?
B5 B10 B12 B11 -101.0(6) . . . . ?
B6 B10 B12 B11 -37.2(5) . . . . ?
B9 B10 B12 B11 -138.8(6) . . . . ?
B5 B10 B12 B8 0.7(7) . . . . ?
B11 B10 B12 B8 101.7(6) . . . . ?
B6 B10 B12 B8 64.5(7) . . . . ?
B9 B10 B12 B8 -37.2(5) . . . . ?
B4 B8 B12 B7 99.7(6) . . . . ?
B9 B8 B12 B7 137.7(6) . . . . ?
B3 B8 B12 B7 35.2(5) . . . . ?
B4 B8 B12 B9 -38.1(5) . . . . ?
B7 B8 B12 B9 -137.7(6) . . . . ?
B3 B8 B12 B9 -102.5(6) . . . . ?
B4 B8 B12 B11 62.8(6) . . . . ?
B7 B8 B12 B11 -36.9(5) . . . . ?
B9 B8 B12 B11 100.8(7) . . . . ?
B3 B8 B12 B11 -1.7(7) . . . . ?
B4 B8 B12 B10 -0.8(7) . . . . ?
B7 B8 B12 B10 -100.5(7) . . . . ?
B9 B8 B12 B10 37.2(5) . . . . ?
B3 B8 B12 B10 -65.3(6) . . . . ?
B8 B4 C1 C2 -0.8(6) . . . . ?
B5 B4 C1 C2 -103.9(5) . . . . ?
B9 B4 C1 C2 -63.3(6) . . . . ?
B3 B4 C1 C2 41.0(4) . . . . ?
B8 B4 C1 B5 103.1(5) . . . . ?
B9 B4 C1 B5 40.6(5) . . . . ?
B3 B4 C1 B5 144.9(5) . . . . ?
B8 B4 C1 B6 67.4(6) . . . . ?
B5 B4 C1 B6 -35.7(5) . . . . ?
B9 B4 C1 B6 4.9(7) . . . . ?
B3 B4 C1 B6 109.3(5) . . . . ?
B8 B4 C1 B3 -41.8(4) . . . . ?
B5 B4 C1 B3 -144.9(5) . . . . ?
B9 B4 C1 B3 -104.3(5) . . . . ?
B10 B5 C1 C2 2.4(7) . . . . ?
B4 B5 C1 C2 105.3(6) . . . . ?
B9 B5 C1 C2 64.8(6) . . . . ?
B6 B5 C1 C2 -38.7(6) . . . . ?
B10 B5 C1 B4 -102.8(6) . . . . ?
B9 B5 C1 B4 -40.4(5) . . . . ?
B6 B5 C1 B4 -144.0(6) . . . . ?
B10 B5 C1 B6 41.2(6) . . . . ?
B4 B5 C1 B6 144.0(6) . . . . ?
B9 B5 C1 B6 103.5(6) . . . . ?
B10 B5 C1 B3 -67.6(7) . . . . ?
B4 B5 C1 B3 35.2(5) . . . . ?
B9 B5 C1 B3 -5.2(6) . . . . ?
B6 B5 C1 B3 -108.8(6) . . . . ?
B11 B6 C1 C2 36.4(5) . . . . ?
B10 B6 C1 C2 98.1(6) . . . . ?
B5 B6 C1 C2 138.6(6) . . . . ?
C2 B6 C1 B4 -102.7(6) . . . . ?
B11 B6 C1 B4 -66.4(6) . . . . ?
B10 B6 C1 B4 -4.7(7) . . . . ?
B5 B6 C1 B4 35.9(5) . . . . ?
C2 B6 C1 B5 -138.6(6) . . . . ?
B11 B6 C1 B5 -102.3(6) . . . . ?
B10 B6 C1 B5 -40.6(5) . . . . ?
C2 B6 C1 B3 -30.6(5) . . . . ?
B11 B6 C1 B3 5.7(7) . . . . ?
B10 B6 C1 B3 67.4(6) . . . . ?
B5 B6 C1 B3 108.0(6) . . . . ?
N1 B3 C1 C2 105.8(6) . . . . ?
B7 B3 C1 C2 -35.9(4) . . . . ?
B8 B3 C1 C2 -96.6(5) . . . . ?
B4 B3 C1 C2 -137.3(5) . . . . ?
N1 B3 C1 B4 -116.9(6) . . . . ?
C2 B3 C1 B4 137.3(5) . . . . ?
B7 B3 C1 B4 101.4(5) . . . . ?
B8 B3 C1 B4 40.7(4) . . . . ?
N1 B3 C1 B5 -152.2(5) . . . . ?
C2 B3 C1 B5 102.0(5) . . . . ?
B7 B3 C1 B5 66.1(6) . . . . ?
B8 B3 C1 B5 5.4(6) . . . . ?
B4 B3 C1 B5 -35.3(5) . . . . ?
N1 B3 C1 B6 136.0(6) . . . . ?
C2 B3 C1 B6 30.1(5) . . . . ?
B7 B3 C1 B6 -5.8(7) . . . . ?
B8 B3 C1 B6 -66.5(6) . . . . ?
B4 B3 C1 B6 -107.1(6) . . . . ?
B4 C1 C2 B7 -0.5(6) . . . . ?
B5 C1 C2 B7 -69.7(6) . . . . ?
B6 C1 C2 B7 -109.0(6) . . . . ?
B3 C1 C2 B7 40.6(5) . . . . ?
B4 C1 C2 B11 68.2(7) . . . . ?
B5 C1 C2 B11 -1.0(8) . . . . ?
B6 C1 C2 B11 -40.3(6) . . . . ?
B3 C1 C2 B11 109.3(6) . . . . ?
B4 C1 C2 B6 108.5(6) . . . . ?
B5 C1 C2 B6 39.3(6) . . . . ?
B3 C1 C2 B6 149.6(6) . . . . ?
B4 C1 C2 B3 -41.1(4) . . . . ?
B5 C1 C2 B3 -110.3(6) . . . . ?
B6 C1 C2 B3 -149.6(6) . . . . ?
B12 B7 C2 C1 64.9(6) . . . . ?
B8 B7 C2 C1 1.6(6) . . . . ?
B3 B7 C2 C1 -40.5(4) . . . . ?
B11 B7 C2 C1 104.4(5) . . . . ?
B12 B7 C2 B11 -39.4(5) . . . . ?
B8 B7 C2 B11 -102.7(5) . . . . ?
B3 B7 C2 B11 -144.8(5) . . . . ?
B12 B7 C2 B6 -2.7(7) . . . . ?
B8 B7 C2 B6 -66.0(6) . . . . ?
B3 B7 C2 B6 -108.1(5) . . . . ?
B11 B7 C2 B6 36.8(5) . . . . ?
B12 B7 C2 B3 105.4(5) . . . . ?
B8 B7 C2 B3 42.1(4) . . . . ?
B11 B7 C2 B3 144.8(5) . . . . ?
B12 B11 C2 C1 -63.4(7) . . . . ?
B6 B11 C2 C1 40.0(6) . . . . ?
B10 B11 C2 C1 -0.9(8) . . . . ?
B7 B11 C2 C1 -102.4(6) . . . . ?
B12 B11 C2 B7 39.0(5) . . . . ?
B6 B11 C2 B7 142.5(6) . . . . ?
B10 B11 C2 B7 101.5(7) . . . . ?
B12 B11 C2 B6 -103.4(6) . . . . ?
B10 B11 C2 B6 -40.9(6) . . . . ?
B7 B11 C2 B6 -142.5(6) . . . . ?
B12 B11 C2 B3 4.5(7) . . . . ?
B6 B11 C2 B3 108.0(6) . . . . ?
B10 B11 C2 B3 67.0(7) . . . . ?
B7 B11 C2 B3 -34.5(5) . . . . ?
B11 B6 C2 C1 -137.2(6) . . . . ?
B10 B6 C2 C1 -96.5(6) . . . . ?
B5 B6 C2 C1 -35.1(5) . . . . ?
C1 B6 C2 B7 99.9(6) . . . . ?
B11 B6 C2 B7 -37.3(6) . . . . ?
B10 B6 C2 B7 3.4(7) . . . . ?
B5 B6 C2 B7 64.8(7) . . . . ?
C1 B6 C2 B11 137.2(6) . . . . ?
B10 B6 C2 B11 40.7(5) . . . . ?
B5 B6 C2 B11 102.1(7) . . . . ?
C1 B6 C2 B3 30.0(5) . . . . ?
B11 B6 C2 B3 -107.2(6) . . . . ?
B10 B6 C2 B3 -66.5(6) . . . . ?
B5 B6 C2 B3 -5.1(8) . . . . ?
N1 B3 C2 C1 -108.1(6) . . . . ?
B7 B3 C2 C1 136.1(5) . . . . ?
B8 B3 C2 C1 95.4(5) . . . . ?
B4 B3 C2 C1 35.1(4) . . . . ?
N1 B3 C2 B7 115.8(6) . . . . ?
C1 B3 C2 B7 -136.1(5) . . . . ?
B8 B3 C2 B7 -40.7(4) . . . . ?
B4 B3 C2 B7 -101.0(5) . . . . ?
N1 B3 C2 B11 151.0(5) . . . . ?
C1 B3 C2 B11 -100.9(6) . . . . ?
B7 B3 C2 B11 35.2(5) . . . . ?
B8 B3 C2 B11 -5.5(6) . . . . ?
B4 B3 C2 B11 -65.8(6) . . . . ?
N1 B3 C2 B6 -138.1(6) . . . . ?
C1 B3 C2 B6 -30.0(5) . . . . ?
B7 B3 C2 B6 106.1(6) . . . . ?
B8 B3 C2 B6 65.4(6) . . . . ?
B4 B3 C2 B6 5.1(7) . . . . ?
N1 P1 C3 P2 -50.9(3) . . . . ?
C10 P1 C3 P2 71.1(5) . . . . ?
C4 P1 C3 P2 179.8(3) . . . . ?
C10A P1 C3 P2 63.1(5) . . . . ?
Pd1 P1 C3 P2 -14.1(2) . . . . ?
C16A P2 C3 P1 -105.9(5) . . . . ?
C22A P2 C3 P1 155.2(3) . . . . ?
C22 P2 C3 P1 132.7(4) . . . . ?
C16 P2 C3 P1 -102.0(4) . . . . ?
Pd1 P2 C3 P1 19.3(3) . . . . ?
N1 P1 C4 C9 -124.2(5) . . . . ?
C10 P1 C4 C9 110.6(6) . . . . ?
C3 P1 C4 C9 -2.4(6) . . . . ?
C10A P1 C4 C9 118.2(6) . . . . ?
Pd1 P1 C4 C9 -130.1(6) . . . . ?
N1 P1 C4 C5 66.3(6) . . . . ?
C10 P1 C4 C5 -58.9(6) . . . . ?
C3 P1 C4 C5 -171.9(5) . . . . ?
C10A P1 C4 C5 -51.3(6) . . . . ?
Pd1 P1 C4 C5 60.3(9) . . . . ?
C9 C4 C5 C6 0.3(10) . . . . ?
P1 C4 C5 C6 170.1(6) . . . . ?
C4 C5 C6 C7 -0.6(12) . . . . ?
C5 C6 C7 C8 -0.1(13) . . . . ?
C6 C7 C8 C9 1.0(12) . . . . ?
C7 C8 C9 C4 -1.3(11) . . . . ?
C5 C4 C9 C8 0.6(10) . . . . ?
P1 C4 C9 C8 -169.0(5) . . . . ?
N1 P1 C10 C11 164.0(5) . . . . ?
C4 P1 C10 C11 -67.4(7) . . . . ?
C3 P1 C10 C11 47.0(8) . . . . ?
Pd1 P1 C10 C11 127.8(6) . . . . ?
N1 P1 C10 C15 -16.5(8) . . . . ?
C4 P1 C10 C15 112.2(6) . . . . ?
C3 P1 C10 C15 -133.5(5) . . . . ?
Pd1 P1 C10 C15 -52.6(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
P1 C10 C11 C12 179.6(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
P1 C10 C15 C14 -179.6(10) . . . . ?
N1 P1 C10A C11A 156.3(6) . . . . ?
C4 P1 C10A C11A -77.1(7) . . . . ?
C3 P1 C10A C11A 41.7(8) . . . . ?
Pd1 P1 C10A C11A 119.3(7) . . . . ?
N1 P1 C10A C15A -31.9(6) . . . . ?
C4 P1 C10A C15A 94.7(5) . . . . ?
C3 P1 C10A C15A -146.5(4) . . . . ?
Pd1 P1 C10A C15A -68.9(5) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
P1 C10A C11A C12A 171.6(9) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
P1 C10A C15A C14A -171.9(9) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
P2 C16 C17 C18 -173.3(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
P2 C16 C21 C20 173.3(8) . . . . ?
C3 P2 C16A C17A 101.0(7) . . . . ?
C22A P2 C16A C17A -148.1(8) . . . . ?
Pd1 P2 C16A C17A -17.2(9) . . . . ?
C3 P2 C16A C21A -70.6(8) . . . . ?
C22A P2 C16A C21A 40.3(8) . . . . ?
Pd1 P2 C16A C21A 171.2(6) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
P2 C16A C17A C18A -171.2(10) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
P2 C16A C21A C20A 171.9(9) . . . . ?
C3 P2 C22 C23 175.4(4) . . . . ?
C16 P2 C22 C23 63.8(7) . . . . ?
Pd1 P2 C22 C23 -72.4(4) . . . . ?
C3 P2 C22 C27 -0.7(5) . . . . ?
C16 P2 C22 C27 -112.3(6) . . . . ?
Pd1 P2 C22 C27 111.5(4) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
P2 C22 C23 C24 -176.3(6) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
P2 C22 C27 C26 176.0(6) . . . . ?
C16A P2 C22A C23A 29.5(7) . . . . ?
C3 P2 C22A C23A 139.5(5) . . . . ?
Pd1 P2 C22A C23A -95.2(5) . . . . ?
C16A P2 C22A C27A -159.9(6) . . . . ?
C3 P2 C22A C27A -49.9(5) . . . . ?
Pd1 P2 C22A C27A 75.4(5) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
P2 C22A C23A C24A 170.3(6) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
P2 C22A C27A C26A -170.9(6) . . . . ?
Cl2S C1S Cl1S C1S -40.9(8) . . . 4_556 ?
Cl1S C1S Cl2S Cl2S 94.3(12) . . . 4_556 ?
Cl1S C1S Cl2S C1S 37.7(7) . . . 4_556 ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_Pd3
_database_code_depnum_ccdc_archive 'CCDC 1855599'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H78 B20 Cl8 N2 P4 Pd2'
_chemical_formula_weight         1759.80

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'
N N 0.0061 0.0033 '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'
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                   9.6471(8)
_cell_length_b                   20.3872(16)
_cell_length_c                   20.3717(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.521(3)
_cell_angle_gamma                90
_cell_volume                     3939.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1939
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.26

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36811
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7760
_reflns_number_gt                6149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+7.1588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7760
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50210(3) 0.02508(2) 0.41826(2) 0.00953(8) Uani 1 1 d . . . . .
Cl1 Cl 0.66143(8) 0.07950(4) 0.36922(4) 0.01705(19) Uani 1 1 d . . . . .
Cl2 Cl 0.36051(8) -0.04156(4) 0.47107(4) 0.01314(18) Uani 1 1 d . . . . .
P1 P 0.29628(9) 0.15325(4) 0.27368(4) 0.01054(18) Uani 1 1 d . . . . .
P2 P 0.38165(9) 0.00788(4) 0.31648(4) 0.00956(18) Uani 1 1 d . . . . .
N1 N 0.3336(3) 0.17058(14) 0.34983(13) 0.0124(6) Uani 1 1 d . . . . .
B3 B 0.4809(4) 0.2152(2) 0.46162(19) 0.0163(9) Uani 1 1 d . . . . .
H3 H 0.5198 0.1652 0.4789 0.020 Uiso 1 1 calc R U . . .
B4 B 0.5463(4) 0.2568(2) 0.3977(2) 0.0184(9) Uani 1 1 d . . . . .
H4 H 0.6313 0.2356 0.3733 0.022 Uiso 1 1 calc R U . . .
B5 B 0.4031(5) 0.3035(2) 0.3528(2) 0.0195(9) Uani 1 1 d . . . . .
H5 H 0.3916 0.3134 0.2980 0.023 Uiso 1 1 calc R U . . .
B6 B 0.2556(5) 0.2897(2) 0.39038(19) 0.0178(9) Uani 1 1 d . . . . .
H6 H 0.1458 0.2888 0.3606 0.021 Uiso 1 1 calc R U . . .
B7 B 0.4329(5) 0.2738(2) 0.5177(2) 0.0211(10) Uani 1 1 d . . . . .
H7 H 0.4423 0.2631 0.5722 0.025 Uiso 1 1 calc R U . . .
B8 B 0.5829(5) 0.2870(2) 0.4808(2) 0.0235(10) Uani 1 1 d . . . . .
H8 H 0.6919 0.2857 0.5113 0.028 Uiso 1 1 calc R U . . .
B9 B 0.5345(5) 0.3421(2) 0.4126(2) 0.0256(10) Uani 1 1 d . . . . .
H9 H 0.6116 0.3776 0.3976 0.031 Uiso 1 1 calc R U . . .
B10 B 0.3530(5) 0.3626(2) 0.4076(2) 0.0236(10) Uani 1 1 d . . . . .
H10 H 0.3092 0.4115 0.3891 0.028 Uiso 1 1 calc R U . . .
B11 B 0.2917(5) 0.3213(2) 0.4731(2) 0.0223(10) Uani 1 1 d . . . . .
H11 H 0.2075 0.3426 0.4979 0.027 Uiso 1 1 calc R U . . .
B12 B 0.4660(5) 0.3533(2) 0.4872(2) 0.0268(11) Uani 1 1 d . . . . .
H12 H 0.4980 0.3959 0.5213 0.032 Uiso 1 1 calc R U . . .
C1 C 0.3772(4) 0.22713(17) 0.38333(16) 0.0132(7) Uani 1 1 d . . . . .
C2 C 0.3080(4) 0.23951(17) 0.45795(16) 0.0153(7) Uani 1 1 d . . . . .
C3 C 0.2040(4) 0.19061(17) 0.47418(16) 0.0156(8) Uani 1 1 d . . . . .
C4 C 0.2462(4) 0.13270(17) 0.50740(17) 0.0177(8) Uani 1 1 d . . . . .
H4A H 0.3439 0.1234 0.5204 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1478(4) 0.08819(18) 0.52195(18) 0.0219(8) Uani 1 1 d . . . . .
H5A H 0.1787 0.0489 0.5451 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0063(4) 0.1002(2) 0.50330(18) 0.0249(9) Uani 1 1 d . . . . .
H6A H -0.0606 0.0687 0.5121 0.030 Uiso 1 1 calc R U . . .
C7 C -0.0389(4) 0.1588(2) 0.47142(17) 0.0248(9) Uani 1 1 d . . . . .
H7A H -0.1368 0.1677 0.4590 0.030 Uiso 1 1 calc R U . . .
C8 C 0.0594(4) 0.2042(2) 0.45778(17) 0.0215(8) Uani 1 1 d . . . . .
H8A H 0.0283 0.2447 0.4372 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3768(3) 0.07540(16) 0.25804(15) 0.0120(7) Uani 1 1 d . . . . .
H9A H 0.3276 0.0594 0.2140 0.014 Uiso 1 1 calc R U . . .
H9B H 0.4753 0.0847 0.2536 0.014 Uiso 1 1 calc R U . . .
C10 C 0.3624(3) 0.20695(16) 0.21655(15) 0.0119(7) Uani 1 1 d . . . . .
C11 C 0.5077(4) 0.21209(18) 0.22219(17) 0.0189(8) Uani 1 1 d . . . . .
H11A H 0.5679 0.1854 0.2534 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5651(4) 0.25559(19) 0.18284(18) 0.0226(9) Uani 1 1 d . . . . .
H12A H 0.6645 0.2583 0.1865 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4790(4) 0.29503(19) 0.13827(18) 0.0261(9) Uani 1 1 d . . . . .
H13 H 0.5191 0.3255 0.1118 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3348(4) 0.29045(18) 0.13186(17) 0.0229(9) Uani 1 1 d . . . . .
H14 H 0.2756 0.3172 0.1003 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2755(4) 0.24689(17) 0.17124(16) 0.0154(7) Uani 1 1 d . . . . .
H15 H 0.1760 0.2444 0.1673 0.018 Uiso 1 1 calc R U . . .
C16 C 0.1103(3) 0.14287(16) 0.24324(16) 0.0118(7) Uani 1 1 d . . . . .
C17 C 0.0169(4) 0.16090(16) 0.28441(17) 0.0144(7) Uani 1 1 d . . . . .
H17 H 0.0519 0.1795 0.3270 0.017 Uiso 1 1 calc R U . . .
C18 C -0.1258(4) 0.15208(17) 0.26420(18) 0.0177(8) Uani 1 1 d . . . . .
H18 H -0.1889 0.1649 0.2926 0.021 Uiso 1 1 calc R U . . .
C19 C -0.1772(4) 0.12482(19) 0.20300(19) 0.0222(8) Uani 1 1 d . . . . .
H19 H -0.2757 0.1179 0.1895 0.027 Uiso 1 1 calc R U . . .
C20 C -0.0858(4) 0.1073(2) 0.16080(19) 0.0259(9) Uani 1 1 d . . . . .
H20 H -0.1217 0.0893 0.1181 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0579(4) 0.11609(19) 0.18095(17) 0.0196(8) Uani 1 1 d . . . . .
H21 H 0.1207 0.1038 0.1522 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4655(3) -0.05806(17) 0.27847(16) 0.0129(7) Uani 1 1 d . . . . .
C23 C 0.5126(4) -0.05136(18) 0.21803(17) 0.0185(8) Uani 1 1 d . . . . .
H23 H 0.4975 -0.0115 0.1937 0.022 Uiso 1 1 calc R U . . .
C24 C 0.5810(4) -0.10277(19) 0.19370(18) 0.0233(9) Uani 1 1 d . . . . .
H24 H 0.6125 -0.0979 0.1524 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6045(4) -0.16059(19) 0.22788(18) 0.0218(8) Uani 1 1 d . . . . .
H25 H 0.6527 -0.1954 0.2107 0.026 Uiso 1 1 calc R U . . .
C26 C 0.5573(4) -0.16813(19) 0.28801(19) 0.0241(9) Uani 1 1 d . . . . .
H26 H 0.5722 -0.2084 0.3117 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4890(4) -0.11721(18) 0.31322(18) 0.0189(8) Uani 1 1 d . . . . .
H27 H 0.4577 -0.1224 0.3545 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1997(3) -0.01392(16) 0.31288(15) 0.0107(7) Uani 1 1 d . . . . .
C29 C 0.1327(4) -0.05832(18) 0.26562(17) 0.0172(8) Uani 1 1 d . . . . .
H29 H 0.1849 -0.0808 0.2373 0.021 Uiso 1 1 calc R U . . .
C30 C -0.0111(4) -0.06963(18) 0.26016(18) 0.0206(8) Uani 1 1 d . . . . .
H30 H -0.0575 -0.0997 0.2278 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0864(4) -0.03709(17) 0.30179(17) 0.0173(8) Uani 1 1 d . . . . .
H31 H -0.1846 -0.0450 0.2981 0.021 Uiso 1 1 calc R U . . .
C32 C -0.0196(4) 0.00688(17) 0.34869(17) 0.0140(7) Uani 1 1 d . . . . .
H32 H -0.0721 0.0292 0.3770 0.017 Uiso 1 1 calc R U . . .
C33 C 0.1230(3) 0.01860(16) 0.35467(15) 0.0112(7) Uani 1 1 d . . . . .
H33 H 0.1687 0.0487 0.3871 0.013 Uiso 1 1 calc R U . . .
C1S C 0.3780(6) 0.0811(3) 0.0077(2) 0.0522(14) Uani 1 1 d . . . . .
H1S1 H 0.4545 0.0763 -0.0184 0.063 Uiso 1 1 calc R U . . .
H1S2 H 0.3077 0.1121 -0.0165 0.063 Uiso 1 1 calc R U . . .
Cl1S Cl 0.44645(19) 0.11321(10) 0.08418(7) 0.0858(6) Uani 1 1 d . . . . .
Cl2S Cl 0.2992(2) 0.00610(9) 0.0128(2) 0.1653(15) Uani 1 1 d . . . . .


_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 2.2120(8) . ?
Pd1 Cl1 2.2699(9) . ?
Pd1 Cl2 2.3251(8) . ?
Pd1 Cl2 2.4210(8) 3_656 ?
Cl2 Pd1 2.4210(8) 3_656 ?
P1 N1 1.568(3) . ?
P1 C10 1.798(3) . ?
P1 C16 1.801(3) . ?
P1 C9 1.820(3) . ?
P2 C28 1.799(3) . ?
P2 C22 1.814(3) . ?
P2 C9 1.815(3) . ?
N1 C1 1.366(4) . ?
B3 C2 1.729(5) . ?
B3 C1 1.738(5) . ?
B3 B4 1.765(6) . ?
B3 B8 1.768(6) . ?
B3 B7 1.772(6) . ?
B3 H3 1.1200 . ?
B4 C1 1.714(5) . ?
B4 B9 1.772(6) . ?
B4 B8 1.775(6) . ?
B4 B5 1.786(6) . ?
B4 H4 1.1200 . ?
B5 C1 1.711(5) . ?
B5 B6 1.756(6) . ?
B5 B10 1.769(6) . ?
B5 B9 1.774(6) . ?
B5 H5 1.1200 . ?
B6 C2 1.716(5) . ?
B6 C1 1.757(5) . ?
B6 B10 1.759(6) . ?
B6 B11 1.778(6) . ?
B6 H6 1.1200 . ?
B7 C2 1.699(5) . ?
B7 B8 1.768(6) . ?
B7 B11 1.780(6) . ?
B7 B12 1.785(6) . ?
B7 H7 1.1200 . ?
B8 B12 1.780(7) . ?
B8 B9 1.781(6) . ?
B8 H8 1.1200 . ?
B9 B12 1.777(7) . ?
B9 B10 1.784(7) . ?
B9 H9 1.1200 . ?
B10 B11 1.768(6) . ?
B10 B12 1.790(6) . ?
B10 H10 1.1200 . ?
B11 C2 1.709(5) . ?
B11 B12 1.778(7) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1 C2 1.786(5) . ?
C2 C3 1.494(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.402(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.389(5) . ?
C10 C15 1.391(5) . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 C21 1.389(5) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 C27 1.396(5) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.392(5) . ?
C28 C33 1.393(5) . ?
C29 C30 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C1S Cl1S 1.707(5) . ?
C1S Cl2S 1.719(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?

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 Cl1 86.96(3) . . ?
P2 Pd1 Cl2 95.09(3) . . ?
Cl1 Pd1 Cl2 172.54(3) . . ?
P2 Pd1 Cl2 178.22(3) . 3_656 ?
Cl1 Pd1 Cl2 92.43(3) . 3_656 ?
Cl2 Pd1 Cl2 85.31(3) . 3_656 ?
Pd1 Cl2 Pd1 94.69(3) . 3_656 ?
N1 P1 C10 117.31(15) . . ?
N1 P1 C16 113.69(15) . . ?
C10 P1 C16 107.32(15) . . ?
N1 P1 C9 109.97(15) . . ?
C10 P1 C9 101.80(15) . . ?
C16 P1 C9 105.51(16) . . ?
C28 P2 C22 107.90(15) . . ?
C28 P2 C9 104.62(15) . . ?
C22 P2 C9 104.02(15) . . ?
C28 P2 Pd1 114.77(11) . . ?
C22 P2 Pd1 108.59(11) . . ?
C9 P2 Pd1 116.16(11) . . ?
C1 N1 P1 132.7(2) . . ?
C2 B3 C1 62.0(2) . . ?
C2 B3 B4 107.6(3) . . ?
C1 B3 B4 58.6(2) . . ?
C2 B3 B8 105.4(3) . . ?
C1 B3 B8 106.9(3) . . ?
B4 B3 B8 60.3(2) . . ?
C2 B3 B7 58.0(2) . . ?
C1 B3 B7 108.8(3) . . ?
B4 B3 B7 108.7(3) . . ?
B8 B3 B7 59.9(2) . . ?
C2 B3 H3 122.7 . . ?
C1 B3 H3 121.3 . . ?
B4 B3 H3 121.7 . . ?
B8 B3 H3 122.9 . . ?
B7 B3 H3 121.5 . . ?
C1 B4 B3 59.9(2) . . ?
C1 B4 B9 106.7(3) . . ?
B3 B4 B9 107.6(3) . . ?
C1 B4 B8 107.6(3) . . ?
B3 B4 B8 59.9(2) . . ?
B9 B4 B8 60.2(2) . . ?
C1 B4 B5 58.5(2) . . ?
B3 B4 B5 106.7(3) . . ?
B9 B4 B5 59.8(2) . . ?
B8 B4 B5 107.7(3) . . ?
C1 B4 H4 122.6 . . ?
B3 B4 H4 122.1 . . ?
B9 B4 H4 122.0 . . ?
B8 B4 H4 121.5 . . ?
B5 B4 H4 122.6 . . ?
C1 B5 B6 60.9(2) . . ?
C1 B5 B10 108.4(3) . . ?
B6 B5 B10 59.9(2) . . ?
C1 B5 B9 106.7(3) . . ?
B6 B5 B9 107.8(3) . . ?
B10 B5 B9 60.5(3) . . ?
C1 B5 B4 58.7(2) . . ?
B6 B5 B4 107.7(3) . . ?
B10 B5 B4 108.4(3) . . ?
B9 B5 B4 59.7(2) . . ?
C1 B5 H5 122.2 . . ?
B6 B5 H5 121.5 . . ?
B10 B5 H5 121.1 . . ?
B9 B5 H5 122.2 . . ?
B4 B5 H5 122.2 . . ?
C2 B6 B5 107.5(3) . . ?
C2 B6 C1 61.9(2) . . ?
B5 B6 C1 58.3(2) . . ?
C2 B6 B10 106.0(3) . . ?
B5 B6 B10 60.4(3) . . ?
C1 B6 B10 106.8(3) . . ?
C2 B6 B11 58.5(2) . . ?
B5 B6 B11 108.7(3) . . ?
C1 B6 B11 108.8(3) . . ?
B10 B6 B11 60.0(2) . . ?
C2 B6 H6 122.3 . . ?
B5 B6 H6 121.9 . . ?
C1 B6 H6 121.5 . . ?
B10 B6 H6 122.7 . . ?
B11 B6 H6 121.4 . . ?
C2 B7 B8 106.7(3) . . ?
C2 B7 B3 59.7(2) . . ?
B8 B7 B3 59.9(2) . . ?
C2 B7 B11 58.8(2) . . ?
B8 B7 B11 108.1(3) . . ?
B3 B7 B11 107.7(3) . . ?
C2 B7 B12 105.9(3) . . ?
B8 B7 B12 60.1(3) . . ?
B3 B7 B12 107.7(3) . . ?
B11 B7 B12 59.8(3) . . ?
C2 B7 H7 123.3 . . ?
B8 B7 H7 121.8 . . ?
B3 B7 H7 121.7 . . ?
B11 B7 H7 121.9 . . ?
B12 B7 H7 122.3 . . ?
B3 B8 B7 60.2(2) . . ?
B3 B8 B4 59.8(2) . . ?
B7 B8 B4 108.5(3) . . ?
B3 B8 B12 108.1(3) . . ?
B7 B8 B12 60.4(3) . . ?
B4 B8 B12 108.3(3) . . ?
B3 B8 B9 107.1(3) . . ?
B7 B8 B9 108.0(3) . . ?
B4 B8 B9 59.8(2) . . ?
B12 B8 B9 59.9(3) . . ?
B3 B8 H8 122.1 . . ?
B7 B8 H8 121.3 . . ?
B4 B8 H8 121.6 . . ?
B12 B8 H8 121.4 . . ?
B9 B8 H8 122.2 . . ?
B4 B9 B5 60.5(2) . . ?
B4 B9 B12 108.6(3) . . ?
B5 B9 B12 108.3(3) . . ?
B4 B9 B8 60.0(2) . . ?
B5 B9 B8 108.0(3) . . ?
B12 B9 B8 60.0(3) . . ?
B4 B9 B10 108.3(3) . . ?
B5 B9 B10 59.6(2) . . ?
B12 B9 B10 60.3(3) . . ?
B8 B9 B10 107.9(3) . . ?
B4 B9 H9 121.3 . . ?
B5 B9 H9 121.7 . . ?
B12 B9 H9 121.3 . . ?
B8 B9 H9 121.9 . . ?
B10 B9 H9 121.8 . . ?
B6 B10 B11 60.5(2) . . ?
B6 B10 B5 59.7(2) . . ?
B11 B10 B5 108.6(3) . . ?
B6 B10 B9 107.2(3) . . ?
B11 B10 B9 107.8(3) . . ?
B5 B10 B9 59.9(2) . . ?
B6 B10 B12 107.8(3) . . ?
B11 B10 B12 60.0(2) . . ?
B5 B10 B12 107.9(3) . . ?
B9 B10 B12 59.6(3) . . ?
B6 B10 H10 121.9 . . ?
B11 B10 H10 121.3 . . ?
B5 B10 H10 121.6 . . ?
B9 B10 H10 122.2 . . ?
B12 B10 H10 121.9 . . ?
C2 B11 B10 105.9(3) . . ?
C2 B11 B6 58.9(2) . . ?
B10 B11 B6 59.5(2) . . ?
C2 B11 B12 105.7(3) . . ?
B10 B11 B12 60.6(3) . . ?
B6 B11 B12 107.5(3) . . ?
C2 B11 B7 58.2(2) . . ?
B10 B11 B7 108.3(3) . . ?
B6 B11 B7 106.6(3) . . ?
B12 B11 B7 60.2(2) . . ?
C2 B11 H11 124.0 . . ?
B10 B11 H11 121.8 . . ?
B6 B11 H11 122.4 . . ?
B12 B11 H11 121.8 . . ?
B7 B11 H11 122.1 . . ?
B9 B12 B11 107.6(3) . . ?
B9 B12 B8 60.1(3) . . ?
B11 B12 B8 107.6(3) . . ?
B9 B12 B7 107.4(3) . . ?
B11 B12 B7 59.9(2) . . ?
B8 B12 B7 59.5(3) . . ?
B9 B12 B10 60.0(3) . . ?
B11 B12 B10 59.4(2) . . ?
B8 B12 B10 107.7(3) . . ?
B7 B12 B10 107.0(3) . . ?
B9 B12 H12 121.8 . . ?
B11 B12 H12 122.0 . . ?
B8 B12 H12 121.9 . . ?
B7 B12 H12 122.3 . . ?
B10 B12 H12 122.2 . . ?
N1 C1 B5 129.7(3) . . ?
N1 C1 B4 125.4(3) . . ?
B5 C1 B4 62.8(2) . . ?
N1 C1 B3 114.4(3) . . ?
B5 C1 B3 111.3(3) . . ?
B4 C1 B3 61.5(2) . . ?
N1 C1 B6 120.3(3) . . ?
B5 C1 B6 60.8(2) . . ?
B4 C1 B6 111.0(3) . . ?
B3 C1 B6 107.9(3) . . ?
N1 C1 C2 114.5(3) . . ?
B5 C1 C2 106.4(3) . . ?
B4 C1 C2 107.3(2) . . ?
B3 C1 C2 58.7(2) . . ?
B6 C1 C2 57.9(2) . . ?
C3 C2 B7 122.2(3) . . ?
C3 C2 B11 121.6(3) . . ?
B7 C2 B11 63.0(2) . . ?
C3 C2 B6 117.6(3) . . ?
B7 C2 B6 113.3(3) . . ?
B11 C2 B6 62.6(2) . . ?
C3 C2 B3 118.7(3) . . ?
B7 C2 B3 62.3(2) . . ?
B11 C2 B3 113.1(3) . . ?
B6 C2 B3 110.3(3) . . ?
C3 C2 C1 117.7(3) . . ?
B7 C2 C1 110.0(3) . . ?
B11 C2 C1 110.6(3) . . ?
B6 C2 C1 60.2(2) . . ?
B3 C2 C1 59.3(2) . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 C2 121.8(3) . . ?
C8 C3 C2 119.7(3) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 H8A 119.8 . . ?
C3 C8 H8A 119.8 . . ?
P2 C9 P1 120.47(18) . . ?
P2 C9 H9A 107.2 . . ?
P1 C9 H9A 107.2 . . ?
P2 C9 H9B 107.2 . . ?
P1 C9 H9B 107.2 . . ?
H9A C9 H9B 106.8 . . ?
C11 C10 C15 119.2(3) . . ?
C11 C10 P1 117.7(2) . . ?
C15 C10 P1 122.9(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
C17 C16 C21 119.2(3) . . ?
C17 C16 P1 118.5(2) . . ?
C21 C16 P1 122.3(3) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 P2 123.1(3) . . ?
C27 C22 P2 117.9(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.0(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 120.1(3) . . ?
C29 C28 P2 121.0(3) . . ?
C33 C28 P2 118.7(2) . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
Cl1S C1S Cl2S 112.8(3) . . ?
Cl1S C1S H1S1 109.0 . . ?
Cl2S C1S H1S1 109.0 . . ?
Cl1S C1S H1S2 109.0 . . ?
Cl2S C1S H1S2 109.0 . . ?
H1S1 C1S H1S2 107.8 . . ?

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
C10 P1 N1 C1 19.5(4) . . . . ?
C16 P1 N1 C1 -106.8(3) . . . . ?
C9 P1 N1 C1 135.1(3) . . . . ?
C2 B3 B4 C1 -39.6(3) . . . . ?
B8 B3 B4 C1 -137.7(3) . . . . ?
B7 B3 B4 C1 -101.0(3) . . . . ?
C2 B3 B4 B9 59.8(3) . . . . ?
C1 B3 B4 B9 99.4(3) . . . . ?
B8 B3 B4 B9 -38.2(3) . . . . ?
B7 B3 B4 B9 -1.6(4) . . . . ?
C2 B3 B4 B8 98.0(3) . . . . ?
C1 B3 B4 B8 137.7(3) . . . . ?
B7 B3 B4 B8 36.7(3) . . . . ?
C2 B3 B4 B5 -3.1(4) . . . . ?
C1 B3 B4 B5 36.6(3) . . . . ?
B8 B3 B4 B5 -101.1(3) . . . . ?
B7 B3 B4 B5 -64.5(3) . . . . ?
B3 B4 B5 C1 -37.2(3) . . . . ?
B9 B4 B5 C1 -138.2(3) . . . . ?
B8 B4 B5 C1 -100.2(3) . . . . ?
C1 B4 B5 B6 37.5(3) . . . . ?
B3 B4 B5 B6 0.3(4) . . . . ?
B9 B4 B5 B6 -100.7(3) . . . . ?
B8 B4 B5 B6 -62.7(4) . . . . ?
C1 B4 B5 B10 100.8(3) . . . . ?
B3 B4 B5 B10 63.6(4) . . . . ?
B9 B4 B5 B10 -37.4(3) . . . . ?
B8 B4 B5 B10 0.6(4) . . . . ?
C1 B4 B5 B9 138.2(3) . . . . ?
B3 B4 B5 B9 101.0(3) . . . . ?
B8 B4 B5 B9 38.0(3) . . . . ?
C1 B5 B6 C2 39.1(2) . . . . ?
B10 B5 B6 C2 -98.8(3) . . . . ?
B9 B5 B6 C2 -60.5(4) . . . . ?
B4 B5 B6 C2 2.6(4) . . . . ?
B10 B5 B6 C1 -137.9(3) . . . . ?
B9 B5 B6 C1 -99.6(3) . . . . ?
B4 B5 B6 C1 -36.5(3) . . . . ?
C1 B5 B6 B10 137.9(3) . . . . ?
B9 B5 B6 B10 38.3(3) . . . . ?
B4 B5 B6 B10 101.4(3) . . . . ?
C1 B5 B6 B11 101.0(3) . . . . ?
B10 B5 B6 B11 -36.9(3) . . . . ?
B9 B5 B6 B11 1.4(4) . . . . ?
B4 B5 B6 B11 64.5(4) . . . . ?
C1 B3 B7 C2 37.2(3) . . . . ?
B4 B3 B7 C2 99.4(3) . . . . ?
B8 B3 B7 C2 136.3(3) . . . . ?
C2 B3 B7 B8 -136.3(3) . . . . ?
C1 B3 B7 B8 -99.1(3) . . . . ?
B4 B3 B7 B8 -36.8(3) . . . . ?
C2 B3 B7 B11 -35.3(3) . . . . ?
C1 B3 B7 B11 2.0(4) . . . . ?
B4 B3 B7 B11 64.2(4) . . . . ?
B8 B3 B7 B11 101.0(3) . . . . ?
C2 B3 B7 B12 -98.4(3) . . . . ?
C1 B3 B7 B12 -61.2(4) . . . . ?
B4 B3 B7 B12 1.0(4) . . . . ?
B8 B3 B7 B12 37.9(3) . . . . ?
C2 B3 B8 B7 37.5(3) . . . . ?
C1 B3 B8 B7 102.3(3) . . . . ?
B4 B3 B8 B7 139.2(3) . . . . ?
C2 B3 B8 B4 -101.7(3) . . . . ?
C1 B3 B8 B4 -36.9(3) . . . . ?
B7 B3 B8 B4 -139.2(3) . . . . ?
C2 B3 B8 B12 -0.7(4) . . . . ?
C1 B3 B8 B12 64.2(4) . . . . ?
B4 B3 B8 B12 101.1(3) . . . . ?
B7 B3 B8 B12 -38.1(3) . . . . ?
C2 B3 B8 B9 -63.8(4) . . . . ?
C1 B3 B8 B9 1.0(4) . . . . ?
B4 B3 B8 B9 37.9(3) . . . . ?
B7 B3 B8 B9 -101.3(4) . . . . ?
C2 B7 B8 B3 -38.5(3) . . . . ?
B11 B7 B8 B3 -100.4(3) . . . . ?
B12 B7 B8 B3 -137.6(3) . . . . ?
C2 B7 B8 B4 -2.0(4) . . . . ?
B3 B7 B8 B4 36.5(3) . . . . ?
B11 B7 B8 B4 -63.9(4) . . . . ?
B12 B7 B8 B4 -101.0(3) . . . . ?
C2 B7 B8 B12 99.0(3) . . . . ?
B3 B7 B8 B12 137.6(3) . . . . ?
B11 B7 B8 B12 37.1(3) . . . . ?
C2 B7 B8 B9 61.3(4) . . . . ?
B3 B7 B8 B9 99.8(3) . . . . ?
B11 B7 B8 B9 -0.6(4) . . . . ?
B12 B7 B8 B9 -37.7(3) . . . . ?
C1 B4 B8 B3 37.7(3) . . . . ?
B9 B4 B8 B3 137.2(3) . . . . ?
B5 B4 B8 B3 99.4(3) . . . . ?
C1 B4 B8 B7 1.0(4) . . . . ?
B3 B4 B8 B7 -36.7(3) . . . . ?
B9 B4 B8 B7 100.5(4) . . . . ?
B5 B4 B8 B7 62.7(4) . . . . ?
C1 B4 B8 B12 -63.1(4) . . . . ?
B3 B4 B8 B12 -100.7(3) . . . . ?
B9 B4 B8 B12 36.4(3) . . . . ?
B5 B4 B8 B12 -1.4(4) . . . . ?
C1 B4 B8 B9 -99.5(3) . . . . ?
B3 B4 B8 B9 -137.2(3) . . . . ?
B5 B4 B8 B9 -37.8(3) . . . . ?
C1 B4 B9 B5 -36.4(3) . . . . ?
B3 B4 B9 B5 -99.4(3) . . . . ?
B8 B4 B9 B5 -137.5(3) . . . . ?
C1 B4 B9 B12 64.5(4) . . . . ?
B3 B4 B9 B12 1.5(4) . . . . ?
B8 B4 B9 B12 -36.6(3) . . . . ?
B5 B4 B9 B12 100.9(3) . . . . ?
C1 B4 B9 B8 101.1(3) . . . . ?
B3 B4 B9 B8 38.1(3) . . . . ?
B5 B4 B9 B8 137.5(3) . . . . ?
C1 B4 B9 B10 0.5(4) . . . . ?
B3 B4 B9 B10 -62.5(3) . . . . ?
B8 B4 B9 B10 -100.6(3) . . . . ?
B5 B4 B9 B10 36.9(3) . . . . ?
C1 B5 B9 B4 36.5(3) . . . . ?
B6 B5 B9 B4 100.5(3) . . . . ?
B10 B5 B9 B4 138.6(3) . . . . ?
C1 B5 B9 B12 -65.0(4) . . . . ?
B6 B5 B9 B12 -0.9(4) . . . . ?
B10 B5 B9 B12 37.1(3) . . . . ?
B4 B5 B9 B12 -101.5(3) . . . . ?
C1 B5 B9 B8 -1.5(4) . . . . ?
B6 B5 B9 B8 62.6(4) . . . . ?
B10 B5 B9 B8 100.6(4) . . . . ?
B4 B5 B9 B8 -37.9(3) . . . . ?
C1 B5 B9 B10 -102.1(3) . . . . ?
B6 B5 B9 B10 -38.0(3) . . . . ?
B4 B5 B9 B10 -138.6(3) . . . . ?
B3 B8 B9 B4 -37.9(3) . . . . ?
B7 B8 B9 B4 -101.3(3) . . . . ?
B12 B8 B9 B4 -139.3(3) . . . . ?
B3 B8 B9 B5 0.3(4) . . . . ?
B7 B8 B9 B5 -63.2(4) . . . . ?
B4 B8 B9 B5 38.2(3) . . . . ?
B12 B8 B9 B5 -101.1(4) . . . . ?
B3 B8 B9 B12 101.4(3) . . . . ?
B7 B8 B9 B12 38.0(3) . . . . ?
B4 B8 B9 B12 139.3(3) . . . . ?
B3 B8 B9 B10 63.2(4) . . . . ?
B7 B8 B9 B10 -0.2(4) . . . . ?
B4 B8 B9 B10 101.1(3) . . . . ?
B12 B8 B9 B10 -38.2(3) . . . . ?
C2 B6 B10 B11 -37.6(3) . . . . ?
B5 B6 B10 B11 -139.0(3) . . . . ?
C1 B6 B10 B11 -102.4(3) . . . . ?
C2 B6 B10 B5 101.4(3) . . . . ?
C1 B6 B10 B5 36.6(3) . . . . ?
B11 B6 B10 B5 139.0(3) . . . . ?
C2 B6 B10 B9 63.5(4) . . . . ?
B5 B6 B10 B9 -37.9(3) . . . . ?
C1 B6 B10 B9 -1.3(4) . . . . ?
B11 B6 B10 B9 101.1(3) . . . . ?
C2 B6 B10 B12 0.7(4) . . . . ?
B5 B6 B10 B12 -100.8(3) . . . . ?
C1 B6 B10 B12 -64.2(4) . . . . ?
B11 B6 B10 B12 38.2(3) . . . . ?
C1 B5 B10 B6 -38.1(3) . . . . ?
B9 B5 B10 B6 -137.3(3) . . . . ?
B4 B5 B10 B6 -100.3(3) . . . . ?
C1 B5 B10 B11 -1.0(4) . . . . ?
B6 B5 B10 B11 37.1(3) . . . . ?
B9 B5 B10 B11 -100.2(3) . . . . ?
B4 B5 B10 B11 -63.2(4) . . . . ?
C1 B5 B10 B9 99.2(3) . . . . ?
B6 B5 B10 B9 137.3(3) . . . . ?
B4 B5 B10 B9 37.0(3) . . . . ?
C1 B5 B10 B12 62.5(4) . . . . ?
B6 B5 B10 B12 100.6(3) . . . . ?
B9 B5 B10 B12 -36.7(3) . . . . ?
B4 B5 B10 B12 0.3(4) . . . . ?
B4 B9 B10 B6 0.5(4) . . . . ?
B5 B9 B10 B6 37.8(3) . . . . ?
B12 B9 B10 B6 -100.9(3) . . . . ?
B8 B9 B10 B6 -62.9(4) . . . . ?
B4 B9 B10 B11 64.3(4) . . . . ?
B5 B9 B10 B11 101.6(3) . . . . ?
B12 B9 B10 B11 -37.1(3) . . . . ?
B8 B9 B10 B11 0.9(4) . . . . ?
B4 B9 B10 B5 -37.3(3) . . . . ?
B12 B9 B10 B5 -138.8(3) . . . . ?
B8 B9 B10 B5 -100.7(3) . . . . ?
B4 B9 B10 B12 101.4(3) . . . . ?
B5 B9 B10 B12 138.8(3) . . . . ?
B8 B9 B10 B12 38.0(3) . . . . ?
B6 B10 B11 C2 37.7(3) . . . . ?
B5 B10 B11 C2 1.0(4) . . . . ?
B9 B10 B11 C2 -62.4(4) . . . . ?
B12 B10 B11 C2 -99.4(3) . . . . ?
B5 B10 B11 B6 -36.7(3) . . . . ?
B9 B10 B11 B6 -100.1(3) . . . . ?
B12 B10 B11 B6 -137.1(3) . . . . ?
B6 B10 B11 B12 137.1(3) . . . . ?
B5 B10 B11 B12 100.4(3) . . . . ?
B9 B10 B11 B12 37.0(3) . . . . ?
B6 B10 B11 B7 98.9(3) . . . . ?
B5 B10 B11 B7 62.1(4) . . . . ?
B9 B10 B11 B7 -1.3(4) . . . . ?
B12 B10 B11 B7 -38.3(3) . . . . ?
B5 B6 B11 C2 -99.5(3) . . . . ?
C1 B6 B11 C2 -37.6(3) . . . . ?
B10 B6 B11 C2 -136.6(3) . . . . ?
C2 B6 B11 B10 136.6(3) . . . . ?
B5 B6 B11 B10 37.1(3) . . . . ?
C1 B6 B11 B10 99.0(3) . . . . ?
C2 B6 B11 B12 98.1(3) . . . . ?
B5 B6 B11 B12 -1.4(4) . . . . ?
C1 B6 B11 B12 60.5(4) . . . . ?
B10 B6 B11 B12 -38.5(3) . . . . ?
C2 B6 B11 B7 34.8(3) . . . . ?
B5 B6 B11 B7 -64.7(4) . . . . ?
C1 B6 B11 B7 -2.8(4) . . . . ?
B10 B6 B11 B7 -101.8(3) . . . . ?
B8 B7 B11 C2 98.9(3) . . . . ?
B3 B7 B11 C2 35.6(3) . . . . ?
B12 B7 B11 C2 136.2(3) . . . . ?
C2 B7 B11 B10 -97.8(3) . . . . ?
B8 B7 B11 B10 1.2(4) . . . . ?
B3 B7 B11 B10 -62.1(4) . . . . ?
B12 B7 B11 B10 38.4(3) . . . . ?
C2 B7 B11 B6 -35.1(3) . . . . ?
B8 B7 B11 B6 63.8(4) . . . . ?
B3 B7 B11 B6 0.5(4) . . . . ?
B12 B7 B11 B6 101.1(3) . . . . ?
C2 B7 B11 B12 -136.2(3) . . . . ?
B8 B7 B11 B12 -37.3(3) . . . . ?
B3 B7 B11 B12 -100.5(3) . . . . ?
B4 B9 B12 B11 -64.0(4) . . . . ?
B5 B9 B12 B11 0.1(4) . . . . ?
B8 B9 B12 B11 -100.6(3) . . . . ?
B10 B9 B12 B11 36.9(3) . . . . ?
B4 B9 B12 B8 36.5(3) . . . . ?
B5 B9 B12 B8 100.6(3) . . . . ?
B10 B9 B12 B8 137.4(3) . . . . ?
B4 B9 B12 B7 -0.9(4) . . . . ?
B5 B9 B12 B7 63.2(4) . . . . ?
B8 B9 B12 B7 -37.4(3) . . . . ?
B10 B9 B12 B7 100.0(3) . . . . ?
B4 B9 B12 B10 -100.9(3) . . . . ?
B5 B9 B12 B10 -36.8(3) . . . . ?
B8 B9 B12 B10 -137.4(3) . . . . ?
C2 B11 B12 B9 62.5(4) . . . . ?
B10 B11 B12 B9 -37.1(3) . . . . ?
B6 B11 B12 B9 0.8(4) . . . . ?
B7 B11 B12 B9 100.2(3) . . . . ?
C2 B11 B12 B8 -0.8(4) . . . . ?
B10 B11 B12 B8 -100.5(3) . . . . ?
B6 B11 B12 B8 -62.6(4) . . . . ?
B7 B11 B12 B8 36.9(3) . . . . ?
C2 B11 B12 B7 -37.7(3) . . . . ?
B10 B11 B12 B7 -137.4(3) . . . . ?
B6 B11 B12 B7 -99.4(3) . . . . ?
C2 B11 B12 B10 99.7(3) . . . . ?
B6 B11 B12 B10 37.9(3) . . . . ?
B7 B11 B12 B10 137.4(3) . . . . ?
B3 B8 B12 B9 -99.7(3) . . . . ?
B7 B8 B12 B9 -137.7(3) . . . . ?
B4 B8 B12 B9 -36.4(3) . . . . ?
B3 B8 B12 B11 0.9(4) . . . . ?
B7 B8 B12 B11 -37.1(3) . . . . ?
B4 B8 B12 B11 64.2(4) . . . . ?
B9 B8 B12 B11 100.6(3) . . . . ?
B3 B8 B12 B7 38.0(3) . . . . ?
B4 B8 B12 B7 101.3(3) . . . . ?
B9 B8 B12 B7 137.7(3) . . . . ?
B3 B8 B12 B10 -61.7(4) . . . . ?
B7 B8 B12 B10 -99.7(3) . . . . ?
B4 B8 B12 B10 1.6(4) . . . . ?
B9 B8 B12 B10 38.0(3) . . . . ?
C2 B7 B12 B9 -62.7(4) . . . . ?
B8 B7 B12 B9 37.7(3) . . . . ?
B3 B7 B12 B9 -0.1(4) . . . . ?
B11 B7 B12 B9 -100.7(3) . . . . ?
C2 B7 B12 B11 38.0(3) . . . . ?
B8 B7 B12 B11 138.4(3) . . . . ?
B3 B7 B12 B11 100.6(3) . . . . ?
C2 B7 B12 B8 -100.4(3) . . . . ?
B3 B7 B12 B8 -37.8(3) . . . . ?
B11 B7 B12 B8 -138.4(3) . . . . ?
C2 B7 B12 B10 0.4(4) . . . . ?
B8 B7 B12 B10 100.8(3) . . . . ?
B3 B7 B12 B10 63.1(4) . . . . ?
B11 B7 B12 B10 -37.6(3) . . . . ?
B6 B10 B12 B9 99.9(3) . . . . ?
B11 B10 B12 B9 138.4(3) . . . . ?
B5 B10 B12 B9 36.8(3) . . . . ?
B6 B10 B12 B11 -38.5(3) . . . . ?
B5 B10 B12 B11 -101.6(3) . . . . ?
B9 B10 B12 B11 -138.4(3) . . . . ?
B6 B10 B12 B8 61.9(4) . . . . ?
B11 B10 B12 B8 100.4(3) . . . . ?
B5 B10 B12 B8 -1.2(4) . . . . ?
B9 B10 B12 B8 -38.0(3) . . . . ?
B6 B10 B12 B7 -0.7(4) . . . . ?
B11 B10 B12 B7 37.8(3) . . . . ?
B5 B10 B12 B7 -63.8(4) . . . . ?
B9 B10 B12 B7 -100.6(4) . . . . ?
P1 N1 C1 B5 2.2(6) . . . . ?
P1 N1 C1 B4 -79.9(4) . . . . ?
P1 N1 C1 B3 -151.2(3) . . . . ?
P1 N1 C1 B6 77.8(4) . . . . ?
P1 N1 C1 C2 143.6(3) . . . . ?
B6 B5 C1 N1 106.7(4) . . . . ?
B10 B5 C1 N1 144.4(4) . . . . ?
B9 B5 C1 N1 -151.9(4) . . . . ?
B4 B5 C1 N1 -114.9(4) . . . . ?
B6 B5 C1 B4 -138.4(3) . . . . ?
B10 B5 C1 B4 -100.7(3) . . . . ?
B9 B5 C1 B4 -36.9(3) . . . . ?
B6 B5 C1 B3 -99.3(3) . . . . ?
B10 B5 C1 B3 -61.6(4) . . . . ?
B9 B5 C1 B3 2.2(4) . . . . ?
B4 B5 C1 B3 39.1(3) . . . . ?
B10 B5 C1 B6 37.7(3) . . . . ?
B9 B5 C1 B6 101.4(3) . . . . ?
B4 B5 C1 B6 138.4(3) . . . . ?
B6 B5 C1 C2 -37.0(2) . . . . ?
B10 B5 C1 C2 0.6(4) . . . . ?
B9 B5 C1 C2 64.4(3) . . . . ?
B4 B5 C1 C2 101.3(3) . . . . ?
B3 B4 C1 N1 -101.0(4) . . . . ?
B9 B4 C1 N1 158.0(3) . . . . ?
B8 B4 C1 N1 -138.6(3) . . . . ?
B5 B4 C1 N1 121.0(4) . . . . ?
B3 B4 C1 B5 138.0(3) . . . . ?
B9 B4 C1 B5 37.0(3) . . . . ?
B8 B4 C1 B5 100.3(3) . . . . ?
B9 B4 C1 B3 -101.0(3) . . . . ?
B8 B4 C1 B3 -37.7(3) . . . . ?
B5 B4 C1 B3 -138.0(3) . . . . ?
B3 B4 C1 B6 99.6(3) . . . . ?
B9 B4 C1 B6 -1.4(4) . . . . ?
B8 B4 C1 B6 61.9(3) . . . . ?
B5 B4 C1 B6 -38.4(3) . . . . ?
B3 B4 C1 C2 38.1(3) . . . . ?
B9 B4 C1 C2 -63.0(3) . . . . ?
B8 B4 C1 C2 0.4(4) . . . . ?
B5 B4 C1 C2 -99.9(3) . . . . ?
C2 B3 C1 N1 -105.0(3) . . . . ?
B4 B3 C1 N1 118.6(3) . . . . ?
B8 B3 C1 N1 156.3(3) . . . . ?
B7 B3 C1 N1 -140.5(3) . . . . ?
C2 B3 C1 B5 96.7(3) . . . . ?
B4 B3 C1 B5 -39.7(3) . . . . ?
B8 B3 C1 B5 -2.0(4) . . . . ?
B7 B3 C1 B5 61.2(4) . . . . ?
C2 B3 C1 B4 136.5(3) . . . . ?
B8 B3 C1 B4 37.7(3) . . . . ?
B7 B3 C1 B4 100.9(3) . . . . ?
C2 B3 C1 B6 31.8(3) . . . . ?
B4 B3 C1 B6 -104.7(3) . . . . ?
B8 B3 C1 B6 -67.0(3) . . . . ?
B7 B3 C1 B6 -3.7(4) . . . . ?
B4 B3 C1 C2 -136.5(3) . . . . ?
B8 B3 C1 C2 -98.8(3) . . . . ?
B7 B3 C1 C2 -35.5(3) . . . . ?
C2 B6 C1 N1 101.6(3) . . . . ?
B5 B6 C1 N1 -121.4(3) . . . . ?
B10 B6 C1 N1 -158.9(3) . . . . ?
B11 B6 C1 N1 137.8(3) . . . . ?
C2 B6 C1 B5 -137.0(3) . . . . ?
B10 B6 C1 B5 -37.5(3) . . . . ?
B11 B6 C1 B5 -100.8(3) . . . . ?
C2 B6 C1 B4 -97.7(3) . . . . ?
B5 B6 C1 B4 39.3(3) . . . . ?
B10 B6 C1 B4 1.7(4) . . . . ?
B11 B6 C1 B4 -61.5(4) . . . . ?
C2 B6 C1 B3 -32.1(3) . . . . ?
B5 B6 C1 B3 104.9(3) . . . . ?
B10 B6 C1 B3 67.4(3) . . . . ?
B11 B6 C1 B3 4.1(4) . . . . ?
B5 B6 C1 C2 137.0(3) . . . . ?
B10 B6 C1 C2 99.5(3) . . . . ?
B11 B6 C1 C2 36.2(3) . . . . ?
B8 B7 C2 C3 146.7(3) . . . . ?
B3 B7 C2 C3 108.1(4) . . . . ?
B11 B7 C2 C3 -111.9(4) . . . . ?
B12 B7 C2 C3 -150.4(3) . . . . ?
B8 B7 C2 B11 -101.4(3) . . . . ?
B3 B7 C2 B11 -140.0(3) . . . . ?
B12 B7 C2 B11 -38.5(3) . . . . ?
B8 B7 C2 B6 -62.9(4) . . . . ?
B3 B7 C2 B6 -101.5(3) . . . . ?
B11 B7 C2 B6 38.5(3) . . . . ?
B12 B7 C2 B6 0.0(4) . . . . ?
B8 B7 C2 B3 38.6(3) . . . . ?
B11 B7 C2 B3 140.0(3) . . . . ?
B12 B7 C2 B3 101.5(3) . . . . ?
B8 B7 C2 C1 2.3(4) . . . . ?
B3 B7 C2 C1 -36.4(3) . . . . ?
B11 B7 C2 C1 103.6(3) . . . . ?
B12 B7 C2 C1 65.2(4) . . . . ?
B10 B11 C2 C3 -145.1(3) . . . . ?
B6 B11 C2 C3 -107.1(3) . . . . ?
B12 B11 C2 C3 151.6(3) . . . . ?
B7 B11 C2 C3 112.9(3) . . . . ?
B10 B11 C2 B7 101.9(3) . . . . ?
B6 B11 C2 B7 139.9(3) . . . . ?
B12 B11 C2 B7 38.6(3) . . . . ?
B10 B11 C2 B6 -38.0(3) . . . . ?
B12 B11 C2 B6 -101.3(3) . . . . ?
B7 B11 C2 B6 -139.9(3) . . . . ?
B10 B11 C2 B3 63.7(4) . . . . ?
B6 B11 C2 B3 101.7(3) . . . . ?
B12 B11 C2 B3 0.4(4) . . . . ?
B7 B11 C2 B3 -38.2(3) . . . . ?
B10 B11 C2 C1 -0.6(4) . . . . ?
B6 B11 C2 C1 37.4(3) . . . . ?
B12 B11 C2 C1 -63.9(3) . . . . ?
B7 B11 C2 C1 -102.5(3) . . . . ?
B5 B6 C2 C3 -145.2(3) . . . . ?
C1 B6 C2 C3 -107.7(3) . . . . ?
B10 B6 C2 C3 151.4(3) . . . . ?
B11 B6 C2 C3 113.2(4) . . . . ?
B5 B6 C2 B7 63.0(4) . . . . ?
C1 B6 C2 B7 100.5(3) . . . . ?
B10 B6 C2 B7 -0.4(4) . . . . ?
B11 B6 C2 B7 -38.6(3) . . . . ?
B5 B6 C2 B11 101.6(3) . . . . ?
C1 B6 C2 B11 139.1(3) . . . . ?
B10 B6 C2 B11 38.2(3) . . . . ?
B5 B6 C2 B3 -4.7(4) . . . . ?
C1 B6 C2 B3 32.8(3) . . . . ?
B10 B6 C2 B3 -68.0(3) . . . . ?
B11 B6 C2 B3 -106.2(3) . . . . ?
B5 B6 C2 C1 -37.5(2) . . . . ?
B10 B6 C2 C1 -100.9(3) . . . . ?
B11 B6 C2 C1 -139.1(3) . . . . ?
C1 B3 C2 C3 106.9(3) . . . . ?
B4 B3 C2 C3 144.9(3) . . . . ?
B8 B3 C2 C3 -151.9(3) . . . . ?
B7 B3 C2 C3 -113.5(3) . . . . ?
C1 B3 C2 B7 -139.6(3) . . . . ?
B4 B3 C2 B7 -101.5(3) . . . . ?
B8 B3 C2 B7 -38.4(3) . . . . ?
C1 B3 C2 B11 -101.1(3) . . . . ?
B4 B3 C2 B11 -63.0(3) . . . . ?
B8 B3 C2 B11 0.2(4) . . . . ?
B7 B3 C2 B11 38.5(3) . . . . ?
C1 B3 C2 B6 -33.2(3) . . . . ?
B4 B3 C2 B6 4.9(4) . . . . ?
B8 B3 C2 B6 68.0(3) . . . . ?
B7 B3 C2 B6 106.4(3) . . . . ?
B4 B3 C2 C1 38.1(2) . . . . ?
B8 B3 C2 C1 101.2(3) . . . . ?
B7 B3 C2 C1 139.6(3) . . . . ?
N1 C1 C2 C3 -3.9(4) . . . . ?
B5 C1 C2 C3 146.0(3) . . . . ?
B4 C1 C2 C3 -148.0(3) . . . . ?
B3 C1 C2 C3 -108.6(3) . . . . ?
B6 C1 C2 C3 107.6(3) . . . . ?
N1 C1 C2 B7 142.3(3) . . . . ?
B5 C1 C2 B7 -67.7(3) . . . . ?
B4 C1 C2 B7 -1.7(4) . . . . ?
B3 C1 C2 B7 37.6(3) . . . . ?
B6 C1 C2 B7 -106.1(3) . . . . ?
N1 C1 C2 B11 -150.0(3) . . . . ?
B5 C1 C2 B11 0.0(3) . . . . ?
B4 C1 C2 B11 66.0(3) . . . . ?
B3 C1 C2 B11 105.3(3) . . . . ?
B6 C1 C2 B11 -38.4(3) . . . . ?
N1 C1 C2 B6 -111.6(3) . . . . ?
B5 C1 C2 B6 38.4(3) . . . . ?
B4 C1 C2 B6 104.4(3) . . . . ?
B3 C1 C2 B6 143.7(3) . . . . ?
N1 C1 C2 B3 104.7(3) . . . . ?
B5 C1 C2 B3 -105.3(3) . . . . ?
B4 C1 C2 B3 -39.3(3) . . . . ?
B6 C1 C2 B3 -143.7(3) . . . . ?
B7 C2 C3 C4 -57.4(5) . . . . ?
B11 C2 C3 C4 -133.3(3) . . . . ?
B6 C2 C3 C4 153.5(3) . . . . ?
B3 C2 C3 C4 16.3(5) . . . . ?
C1 C2 C3 C4 84.5(4) . . . . ?
B7 C2 C3 C8 120.2(4) . . . . ?
B11 C2 C3 C8 44.3(4) . . . . ?
B6 C2 C3 C8 -28.9(4) . . . . ?
B3 C2 C3 C8 -166.1(3) . . . . ?
C1 C2 C3 C8 -97.9(4) . . . . ?
C8 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 -2.2(5) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C3 1.9(5) . . . . ?
C4 C3 C8 C7 -3.4(5) . . . . ?
C2 C3 C8 C7 178.8(3) . . . . ?
C28 P2 C9 P1 65.2(2) . . . . ?
C22 P2 C9 P1 178.32(19) . . . . ?
Pd1 P2 C9 P1 -62.4(2) . . . . ?
N1 P1 C9 P2 39.5(2) . . . . ?
C10 P1 C9 P2 164.56(19) . . . . ?
C16 P1 C9 P2 -83.5(2) . . . . ?
N1 P1 C10 C11 62.9(3) . . . . ?
C16 P1 C10 C11 -167.7(3) . . . . ?
C9 P1 C10 C11 -57.1(3) . . . . ?
N1 P1 C10 C15 -111.8(3) . . . . ?
C16 P1 C10 C15 17.6(3) . . . . ?
C9 P1 C10 C15 128.2(3) . . . . ?
C15 C10 C11 C12 -0.8(5) . . . . ?
P1 C10 C11 C12 -175.7(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C13 C14 C15 C10 -1.1(5) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
P1 C10 C15 C14 175.5(3) . . . . ?
N1 P1 C16 C17 10.3(3) . . . . ?
C10 P1 C16 C17 -121.2(3) . . . . ?
C9 P1 C16 C17 130.8(3) . . . . ?
N1 P1 C16 C21 -168.1(3) . . . . ?
C10 P1 C16 C21 60.4(3) . . . . ?
C9 P1 C16 C21 -47.6(3) . . . . ?
C21 C16 C17 C18 0.4(5) . . . . ?
P1 C16 C17 C18 -178.0(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C19 C20 C21 C16 -0.4(6) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
P1 C16 C21 C20 178.0(3) . . . . ?
C28 P2 C22 C23 111.6(3) . . . . ?
C9 P2 C22 C23 0.8(3) . . . . ?
Pd1 P2 C22 C23 -123.5(3) . . . . ?
C28 P2 C22 C27 -71.3(3) . . . . ?
C9 P2 C22 C27 178.0(3) . . . . ?
Pd1 P2 C22 C27 53.7(3) . . . . ?
C27 C22 C23 C24 0.0(5) . . . . ?
P2 C22 C23 C24 177.1(3) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
P2 C22 C27 C26 -177.4(3) . . . . ?
C22 P2 C28 C29 -23.3(3) . . . . ?
C9 P2 C28 C29 87.0(3) . . . . ?
Pd1 P2 C28 C29 -144.5(2) . . . . ?
C22 P2 C28 C33 162.0(2) . . . . ?
C9 P2 C28 C33 -87.7(3) . . . . ?
Pd1 P2 C28 C33 40.8(3) . . . . ?
C33 C28 C29 C30 0.4(5) . . . . ?
P2 C28 C29 C30 -174.2(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C28 0.3(5) . . . . ?
C29 C28 C33 C32 -0.4(5) . . . . ?
P2 C28 C33 C32 174.3(2) . . . . ?

_refine_diff_density_max         0.901
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Pd6
_database_code_depnum_ccdc_archive 'CCDC 1855602'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H33 Cl8 N P2 Pd'
_chemical_formula_weight         967.60

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'
N N 0.0061 0.0033 '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'
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                   15.7503(16)
_cell_length_b                   15.9367(16)
_cell_length_c                   17.0977(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.832(5)
_cell_angle_gamma                90
_cell_volume                     4085.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1990
_cell_measurement_theta_min      2.465
_cell_measurement_theta_max      23.66

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.086
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_T_max  0.8495
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60588
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.788
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8352
_reflns_number_gt                5866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+7.8696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8352
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34304(2) 0.22505(2) 0.72746(2) 0.01045(8) Uani 1 1 d . . . . .
Cl1 Cl 0.46851(6) 0.17628(6) 0.82547(6) 0.0176(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28641(6) 0.29002(6) 0.82648(5) 0.0155(2) Uani 1 1 d . . . . .
P1 P 0.24867(6) 0.27755(6) 0.54781(6) 0.0113(2) Uani 1 1 d . . . . .
P2 P 0.40292(6) 0.17868(6) 0.63419(6) 0.0109(2) Uani 1 1 d . . . . .
N1 N 0.23062(19) 0.25652(19) 0.63315(18) 0.0135(7) Uani 1 1 d . . . . .
C1 C 0.1471(2) 0.2777(2) 0.6448(2) 0.0140(8) Uani 1 1 d . . . . .
C2 C 0.0925(2) 0.2135(2) 0.6581(2) 0.0154(8) Uani 1 1 d . . . . .
C3 C 0.0091(3) 0.2343(3) 0.6640(2) 0.0214(9) Uani 1 1 d . . . . .
H3 H -0.0286 0.1911 0.6726 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0201(3) 0.3162(3) 0.6577(3) 0.0256(10) Uani 1 1 d . . . . .
H4 H -0.0778 0.3290 0.6612 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0338(3) 0.3791(3) 0.6463(3) 0.0239(10) Uani 1 1 d . . . . .
H5 H 0.0142 0.4357 0.6429 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1173(3) 0.3603(2) 0.6398(2) 0.0184(9) Uani 1 1 d . . . . .
H6 H 0.1545 0.4042 0.6319 0.022 Uiso 1 1 calc R U . . .
C7 C 0.1207(2) 0.1239(2) 0.6663(2) 0.0155(9) Uani 1 1 d . . . . .
C8 C 0.1691(3) 0.0916(3) 0.7423(3) 0.0268(10) Uani 1 1 d . . . . .
H8 H 0.1868 0.1278 0.7887 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1920(3) 0.0070(3) 0.7516(3) 0.0337(12) Uani 1 1 d . . . . .
H9 H 0.2248 -0.0141 0.8042 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1675(3) -0.0463(3) 0.6851(3) 0.0295(11) Uani 1 1 d . . . . .
H10 H 0.1828 -0.1041 0.6916 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1206(3) -0.0150(3) 0.6093(3) 0.0287(11) Uani 1 1 d . . . . .
H11 H 0.1046 -0.0513 0.5629 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0965(3) 0.0692(3) 0.5997(3) 0.0233(10) Uani 1 1 d . . . . .
H12 H 0.0631 0.0896 0.5470 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3164(2) 0.1921(2) 0.5349(2) 0.0119(8) Uani 1 1 d . . . . .
H13A H 0.3438 0.2048 0.4912 0.014 Uiso 1 1 calc R U . . .
H13B H 0.2803 0.1403 0.5196 0.014 Uiso 1 1 calc R U . . .
C14 C 0.1464(2) 0.2824(2) 0.4639(2) 0.0118(8) Uani 1 1 d . . . . .
C15 C 0.1036(2) 0.2091(2) 0.4298(2) 0.0167(9) Uani 1 1 d . . . . .
H15 H 0.1313 0.1565 0.4470 0.020 Uiso 1 1 calc R U . . .
C16 C 0.0208(3) 0.2119(3) 0.3706(3) 0.0247(10) Uani 1 1 d . . . . .
H16 H -0.0081 0.1615 0.3471 0.030 Uiso 1 1 calc R U . . .
C17 C -0.0197(3) 0.2883(3) 0.3459(3) 0.0252(10) Uani 1 1 d . . . . .
H17 H -0.0768 0.2903 0.3058 0.030 Uiso 1 1 calc R U . . .
C18 C 0.0225(3) 0.3616(3) 0.3792(3) 0.0296(11) Uani 1 1 d . . . . .
H18 H -0.0056 0.4140 0.3617 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1056(3) 0.3590(2) 0.4380(3) 0.0229(10) Uani 1 1 d . . . . .
H19 H 0.1346 0.4097 0.4605 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3103(2) 0.3720(2) 0.5476(2) 0.0128(8) Uani 1 1 d . . . . .
C21 C 0.3327(3) 0.3939(2) 0.4772(2) 0.0171(9) Uani 1 1 d . . . . .
H21 H 0.3142 0.3596 0.4296 0.021 Uiso 1 1 calc R U . . .
C22 C 0.3818(3) 0.4657(2) 0.4772(2) 0.0192(9) Uani 1 1 d . . . . .
H22 H 0.3964 0.4815 0.4293 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4099(3) 0.5150(2) 0.5479(3) 0.0218(10) Uani 1 1 d . . . . .
H23 H 0.4434 0.5646 0.5478 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3892(3) 0.4925(2) 0.6181(2) 0.0187(9) Uani 1 1 d . . . . .
H24 H 0.4095 0.5259 0.6663 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3391(2) 0.4213(2) 0.6180(2) 0.0154(9) Uani 1 1 d . . . . .
H25 H 0.3243 0.4061 0.6659 0.018 Uiso 1 1 calc R U . . .
C26 C 0.4971(2) 0.2377(2) 0.6236(2) 0.0141(8) Uani 1 1 d . . . . .
C27 C 0.5241(3) 0.2259(3) 0.5546(2) 0.0252(10) Uani 1 1 d . . . . .
H27 H 0.4930 0.1876 0.5132 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5966(3) 0.2700(3) 0.5461(3) 0.0321(11) Uani 1 1 d . . . . .
H28 H 0.6155 0.2616 0.4991 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6410(3) 0.3261(3) 0.6058(3) 0.0275(10) Uani 1 1 d . . . . .
H29 H 0.6917 0.3552 0.6006 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6122(3) 0.3399(3) 0.6727(3) 0.0250(10) Uani 1 1 d . . . . .
H30 H 0.6416 0.3803 0.7126 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5403(3) 0.2952(2) 0.6824(2) 0.0185(9) Uani 1 1 d . . . . .
H31 H 0.5212 0.3043 0.7293 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4329(2) 0.0693(2) 0.6364(2) 0.0127(8) Uani 1 1 d . . . . .
C33 C 0.3658(3) 0.0104(2) 0.6307(2) 0.0179(9) Uani 1 1 d . . . . .
H33 H 0.3075 0.0284 0.6285 0.022 Uiso 1 1 calc R U . . .
C34 C 0.3844(3) -0.0743(2) 0.6283(2) 0.0249(10) Uani 1 1 d . . . . .
H34 H 0.3385 -0.1145 0.6233 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4694(3) -0.1006(3) 0.6332(2) 0.0252(10) Uani 1 1 d . . . . .
H35 H 0.4818 -0.1588 0.6312 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5356(3) -0.0428(3) 0.6410(3) 0.0272(10) Uani 1 1 d . . . . .
H36 H 0.5942 -0.0612 0.6453 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5183(3) 0.0422(3) 0.6427(3) 0.0228(10) Uani 1 1 d . . . . .
H37 H 0.5649 0.0819 0.6483 0.027 Uiso 1 1 calc R U . . .
C1S C 0.1896(3) 0.0106(3) 0.3312(2) 0.0220(9) Uani 1 1 d . . . . .
H1S H 0.1960 0.0709 0.3179 0.026 Uiso 1 1 calc R U . . .
Cl1S Cl 0.07942(7) -0.00704(7) 0.33202(8) 0.0330(3) Uani 1 1 d . . . . .
Cl2S Cl 0.21401(7) -0.05220(7) 0.25647(7) 0.0311(3) Uani 1 1 d . . . . .
Cl3S Cl 0.26475(7) -0.01153(7) 0.42927(7) 0.0297(3) Uani 1 1 d . . . . .
C2S C 0.1828(4) -0.2926(3) 0.5535(3) 0.0454(14) Uani 1 1 d . . . . .
H2S H 0.1212 -0.2890 0.5584 0.054 Uiso 1 1 calc R U . . .
Cl4S Cl 0.19515(9) -0.21156(8) 0.49147(8) 0.0485(4) Uani 1 1 d . . . . .
Cl5S Cl 0.19484(9) -0.39183(8) 0.51463(9) 0.0541(4) Uani 1 1 d . . . . .
Cl6S Cl 0.25949(11) -0.28041(9) 0.65333(9) 0.0649(5) Uani 1 1 d . . . . .


_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 N1 2.059(3) . ?
Pd1 P2 2.2135(10) . ?
Pd1 Cl1 2.2999(10) . ?
Pd1 Cl2 2.3789(9) . ?
P1 N1 1.605(3) . ?
P1 C13 1.786(4) . ?
P1 C20 1.792(4) . ?
P1 C14 1.800(4) . ?
P2 C32 1.804(4) . ?
P2 C26 1.811(4) . ?
P2 C13 1.835(4) . ?
N1 C1 1.430(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.387(5) . ?
C2 C7 1.489(5) . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(5) . ?
C7 C12 1.393(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.386(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.391(5) . ?
C20 C21 1.398(5) . ?
C21 C22 1.382(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.376(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.385(5) . ?
C32 C33 1.395(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C1S Cl2S 1.756(4) . ?
C1S Cl1S 1.763(4) . ?
C1S Cl3S 1.766(4) . ?
C1S H1S 1.0000 . ?
C2S Cl4S 1.719(5) . ?
C2S Cl5S 1.748(5) . ?
C2S Cl6S 1.775(5) . ?
C2S H2S 1.0000 . ?

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
N1 Pd1 P2 88.34(9) . . ?
N1 Pd1 Cl1 173.76(9) . . ?
P2 Pd1 Cl1 87.22(4) . . ?
N1 Pd1 Cl2 91.80(9) . . ?
P2 Pd1 Cl2 173.40(4) . . ?
Cl1 Pd1 Cl2 93.11(3) . . ?
N1 P1 C13 103.43(16) . . ?
N1 P1 C20 115.08(17) . . ?
C13 P1 C20 107.22(17) . . ?
N1 P1 C14 111.65(16) . . ?
C13 P1 C14 110.92(17) . . ?
C20 P1 C14 108.38(17) . . ?
C32 P2 C26 106.64(17) . . ?
C32 P2 C13 104.29(16) . . ?
C26 P2 C13 104.23(17) . . ?
C32 P2 Pd1 118.34(12) . . ?
C26 P2 Pd1 116.17(13) . . ?
C13 P2 Pd1 105.58(12) . . ?
C1 N1 P1 120.3(2) . . ?
C1 N1 Pd1 123.8(2) . . ?
P1 N1 Pd1 114.43(16) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 N1 121.5(3) . . ?
C2 C1 N1 119.2(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 118.9(3) . . ?
C1 C2 C7 122.3(3) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 C12 117.9(4) . . ?
C8 C7 C2 120.4(4) . . ?
C12 C7 C2 121.7(4) . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
P1 C13 P2 106.05(18) . . ?
P1 C13 H13A 110.5 . . ?
P2 C13 H13A 110.5 . . ?
P1 C13 H13B 110.5 . . ?
P2 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C19 119.3(3) . . ?
C15 C14 P1 120.0(3) . . ?
C19 C14 P1 120.4(3) . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C25 C20 C21 120.2(3) . . ?
C25 C20 P1 120.4(3) . . ?
C21 C20 P1 119.4(3) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C31 C26 C27 120.0(4) . . ?
C31 C26 P2 120.7(3) . . ?
C27 C26 P2 119.3(3) . . ?
C26 C27 C28 119.9(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.5(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C37 C32 C33 119.6(4) . . ?
C37 C32 P2 123.0(3) . . ?
C33 C32 P2 117.4(3) . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C32 119.7(4) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
Cl2S C1S Cl1S 110.5(2) . . ?
Cl2S C1S Cl3S 110.2(2) . . ?
Cl1S C1S Cl3S 109.6(2) . . ?
Cl2S C1S H1S 108.9 . . ?
Cl1S C1S H1S 108.9 . . ?
Cl3S C1S H1S 108.9 . . ?
Cl4S C2S Cl5S 113.5(3) . . ?
Cl4S C2S Cl6S 109.8(3) . . ?
Cl5S C2S Cl6S 110.1(3) . . ?
Cl4S C2S H2S 107.7 . . ?
Cl5S C2S H2S 107.7 . . ?
Cl6S C2S H2S 107.7 . . ?

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
C13 P1 N1 C1 -145.3(3) . . . . ?
C20 P1 N1 C1 98.1(3) . . . . ?
C14 P1 N1 C1 -25.9(3) . . . . ?
C13 P1 N1 Pd1 48.4(2) . . . . ?
C20 P1 N1 Pd1 -68.2(2) . . . . ?
C14 P1 N1 Pd1 167.69(16) . . . . ?
P1 N1 C1 C6 -60.2(4) . . . . ?
Pd1 N1 C1 C6 104.8(4) . . . . ?
P1 N1 C1 C2 117.1(3) . . . . ?
Pd1 N1 C1 C2 -77.9(4) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C3 -175.9(3) . . . . ?
C6 C1 C2 C7 -178.4(4) . . . . ?
N1 C1 C2 C7 4.2(5) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C7 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
N1 C1 C6 C5 176.0(3) . . . . ?
C3 C2 C7 C8 -92.7(5) . . . . ?
C1 C2 C7 C8 87.2(5) . . . . ?
C3 C2 C7 C12 84.3(5) . . . . ?
C1 C2 C7 C12 -95.8(5) . . . . ?
C12 C7 C8 C9 -0.4(6) . . . . ?
C2 C7 C8 C9 176.7(4) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C7 1.2(6) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
C2 C7 C12 C11 -177.5(4) . . . . ?
N1 P1 C13 P2 -46.6(2) . . . . ?
C20 P1 C13 P2 75.4(2) . . . . ?
C14 P1 C13 P2 -166.46(17) . . . . ?
C32 P2 C13 P1 152.95(18) . . . . ?
C26 P2 C13 P1 -95.4(2) . . . . ?
Pd1 P2 C13 P1 27.53(19) . . . . ?
N1 P1 C14 C15 -77.4(3) . . . . ?
C13 P1 C14 C15 37.4(3) . . . . ?
C20 P1 C14 C15 154.9(3) . . . . ?
N1 P1 C14 C19 96.7(3) . . . . ?
C13 P1 C14 C19 -148.5(3) . . . . ?
C20 P1 C14 C19 -31.1(4) . . . . ?
C19 C14 C15 C16 -0.3(6) . . . . ?
P1 C14 C15 C16 173.8(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C14 -0.4(7) . . . . ?
C15 C14 C19 C18 0.7(6) . . . . ?
P1 C14 C19 C18 -173.4(3) . . . . ?
N1 P1 C20 C25 0.1(4) . . . . ?
C13 P1 C20 C25 -114.3(3) . . . . ?
C14 P1 C20 C25 125.9(3) . . . . ?
N1 P1 C20 C21 177.3(3) . . . . ?
C13 P1 C20 C21 62.9(3) . . . . ?
C14 P1 C20 C21 -56.9(3) . . . . ?
C25 C20 C21 C22 -1.4(6) . . . . ?
P1 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C21 C20 C25 C24 0.5(6) . . . . ?
P1 C20 C25 C24 177.8(3) . . . . ?
C32 P2 C26 C31 -120.2(3) . . . . ?
C13 P2 C26 C31 129.8(3) . . . . ?
Pd1 P2 C26 C31 14.1(4) . . . . ?
C32 P2 C26 C27 61.3(4) . . . . ?
C13 P2 C26 C27 -48.6(4) . . . . ?
Pd1 P2 C26 C27 -164.3(3) . . . . ?
C31 C26 C27 C28 2.1(6) . . . . ?
P2 C26 C27 C28 -179.4(3) . . . . ?
C26 C27 C28 C29 -0.6(7) . . . . ?
C27 C28 C29 C30 -1.7(7) . . . . ?
C28 C29 C30 C31 2.5(7) . . . . ?
C27 C26 C31 C30 -1.3(6) . . . . ?
P2 C26 C31 C30 -179.7(3) . . . . ?
C29 C30 C31 C26 -1.0(6) . . . . ?
C26 P2 C32 C37 9.8(4) . . . . ?
C13 P2 C32 C37 119.7(3) . . . . ?
Pd1 P2 C32 C37 -123.4(3) . . . . ?
C26 P2 C32 C33 -169.8(3) . . . . ?
C13 P2 C32 C33 -59.9(3) . . . . ?
Pd1 P2 C32 C33 57.0(3) . . . . ?
C37 C32 C33 C34 -2.5(6) . . . . ?
P2 C32 C33 C34 177.1(3) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C33 C32 C37 C36 1.9(6) . . . . ?
P2 C32 C37 C36 -177.7(3) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_Pd5
_database_code_depnum_ccdc_archive 'CCDC 1855601'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H35 B10 Cl2 N P2 Pd'
_chemical_formula_weight         732.91

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'
N N 0.0061 0.0033 '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'
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                   12.4520(8)
_cell_length_b                   16.2137(8)
_cell_length_c                   17.6328(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.186(4)
_cell_angle_gamma                90
_cell_volume                     3362.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1978
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.04

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_process_details   
;
 Sheldrick, G.M. SADABS: Program for absorption correction
 using area detector data. University of Göttingen, Germany, 1996.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77182
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10260
_reflns_number_gt                7902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BRUKER APEX2'
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+1.0122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10260
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.32682(2) 0.29013(2) 0.23201(2) 0.00911(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50673(5) 0.32435(3) 0.31237(3) 0.01715(11) Uani 1 1 d . . . . .
Cl2 Cl 0.28057(5) 0.22905(3) 0.34151(3) 0.01596(11) Uani 1 1 d . . . . .
P1 P 0.16769(5) 0.24423(3) 0.06937(3) 0.01008(11) Uani 1 1 d . . . . .
P2 P 0.38055(5) 0.32885(3) 0.12889(3) 0.00946(11) Uani 1 1 d . . . . .
N1 N 0.15976(15) 0.27456(9) 0.15417(10) 0.0106(3) Uani 1 1 d . . . . .
B3 B 0.0828(2) 0.33891(13) 0.16324(15) 0.0125(5) Uani 1 1 d . . . . .
B4 B -0.0675(2) 0.35090(16) 0.11083(16) 0.0193(5) Uani 1 1 d . . . . .
H4 H -0.1099 0.3125 0.0564 0.023 Uiso 1 1 calc R U . . .
B5 B -0.1405(2) 0.37683(17) 0.17878(17) 0.0241(6) Uani 1 1 d . . . . .
H5 H -0.2297 0.3557 0.1691 0.029 Uiso 1 1 calc R U . . .
B6 B -0.0398(2) 0.38296(15) 0.27619(16) 0.0193(5) Uani 1 1 d . . . . .
H6 H -0.0607 0.3655 0.3312 0.023 Uiso 1 1 calc R U . . .
B7 B 0.1295(2) 0.43790(13) 0.20907(16) 0.0168(5) Uani 1 1 d . . . . .
H7 H 0.2197 0.4578 0.2211 0.020 Uiso 1 1 calc R U . . .
B8 B 0.0293(2) 0.43193(15) 0.11065(16) 0.0192(6) Uani 1 1 d . . . . .
H8 H 0.0515 0.4485 0.0559 0.023 Uiso 1 1 calc R U . . .
B9 B -0.1069(3) 0.45502(17) 0.11867(18) 0.0266(7) Uani 1 1 d . . . . .
H9 H -0.1742 0.4867 0.0688 0.032 Uiso 1 1 calc R U . . .
B10 B -0.0899(2) 0.47460(16) 0.22172(17) 0.0227(6) Uani 1 1 d . . . . .
H10 H -0.1457 0.5191 0.2400 0.027 Uiso 1 1 calc R U . . .
B11 B 0.0566(2) 0.46352(14) 0.27693(17) 0.0196(6) Uani 1 1 d . . . . .
H11 H 0.0992 0.4997 0.3329 0.024 Uiso 1 1 calc R U . . .
B12 B 0.0149(3) 0.50829(15) 0.18020(17) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.0283 0.5754 0.1712 0.028 Uiso 1 1 calc R U . . .
C1 C -0.02499(19) 0.31396(13) 0.20569(14) 0.0167(5) Uani 1 1 d . . . . .
C2 C 0.08594(19) 0.36454(12) 0.26034(13) 0.0142(4) Uani 1 1 d . . . . .
C3 C -0.0335(2) 0.22301(13) 0.22236(16) 0.0252(6) Uani 1 1 d . . . . .
H3A H -0.0066 0.1905 0.1854 0.038 Uiso 1 1 calc R U . . .
H3B H -0.1129 0.2089 0.2147 0.038 Uiso 1 1 calc R U . . .
H3C H 0.0134 0.2108 0.2778 0.038 Uiso 1 1 calc R U . . .
C4 C 0.25389(17) 0.31768(11) 0.03821(12) 0.0106(4) Uani 1 1 d . . . . .
H4A H 0.2138 0.3710 0.0229 0.013 Uiso 1 1 calc R U . . .
H4B H 0.2749 0.2964 -0.0076 0.013 Uiso 1 1 calc R U . . .
C5 C 0.03075(18) 0.23171(12) -0.00510(13) 0.0142(4) Uani 1 1 d . . . . .
C6 C -0.01806(19) 0.29289(13) -0.06167(13) 0.0175(5) Uani 1 1 d . . . . .
H6A H 0.0258 0.3390 -0.0673 0.021 Uiso 1 1 calc R U . . .
C7 C -0.1308(2) 0.28593(15) -0.10955(15) 0.0239(5) Uani 1 1 d . . . . .
H7A H -0.1644 0.3274 -0.1481 0.029 Uiso 1 1 calc R U . . .
C8 C -0.1947(2) 0.21880(17) -0.10145(16) 0.0304(6) Uani 1 1 d . . . . .
H8A H -0.2724 0.2148 -0.1338 0.037 Uiso 1 1 calc R U . . .
C9 C -0.1461(2) 0.15741(16) -0.04647(16) 0.0273(6) Uani 1 1 d . . . . .
H9A H -0.1903 0.1111 -0.0418 0.033 Uiso 1 1 calc R U . . .
C10 C -0.0336(2) 0.16303(14) 0.00186(14) 0.0209(5) Uani 1 1 d . . . . .
H10A H -0.0002 0.1207 0.0394 0.025 Uiso 1 1 calc R U . . .
C11 C 0.24185(18) 0.14819(11) 0.07702(12) 0.0119(4) Uani 1 1 d . . . . .
C12 C 0.26959(19) 0.09857(12) 0.14512(13) 0.0168(5) Uani 1 1 d . . . . .
H12A H 0.2457 0.1132 0.1893 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3328(2) 0.02715(12) 0.14774(14) 0.0213(5) Uani 1 1 d . . . . .
H13 H 0.3518 -0.0073 0.1938 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3681(2) 0.00614(12) 0.08359(15) 0.0206(5) Uani 1 1 d . . . . .
H14 H 0.4124 -0.0422 0.0864 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3392(2) 0.05513(12) 0.01515(14) 0.0194(5) Uani 1 1 d . . . . .
H15 H 0.3628 0.0402 -0.0290 0.023 Uiso 1 1 calc R U . . .
C16 C 0.27582(19) 0.12581(12) 0.01196(13) 0.0151(4) Uani 1 1 d . . . . .
H16 H 0.2553 0.1593 -0.0348 0.018 Uiso 1 1 calc R U . . .
C17 C 0.42567(18) 0.43415(11) 0.12514(12) 0.0117(4) Uani 1 1 d . . . . .
C18 C 0.3452(2) 0.49746(12) 0.11159(15) 0.0198(5) Uani 1 1 d . . . . .
H18 H 0.2675 0.4846 0.1022 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3791(2) 0.57903(12) 0.11188(15) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.3242 0.6219 0.1025 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4912(2) 0.59817(12) 0.12567(13) 0.0166(5) Uani 1 1 d . . . . .
H20 H 0.5141 0.6542 0.1271 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5708(2) 0.53616(13) 0.13747(14) 0.0194(5) Uani 1 1 d . . . . .
H21 H 0.6480 0.5495 0.1453 0.023 Uiso 1 1 calc R U . . .
C22 C 0.53848(19) 0.45410(12) 0.13795(14) 0.0174(5) Uani 1 1 d . . . . .
H22 H 0.5939 0.4116 0.1471 0.021 Uiso 1 1 calc R U . . .
C23 C 0.48845(18) 0.26199(11) 0.11331(13) 0.0119(4) Uani 1 1 d . . . . .
C24 C 0.53769(19) 0.19888(12) 0.16749(14) 0.0154(4) Uani 1 1 d . . . . .
H24 H 0.5159 0.1908 0.2138 0.019 Uiso 1 1 calc R U . . .
C25 C 0.6188(2) 0.14795(13) 0.15312(15) 0.0227(5) Uani 1 1 d . . . . .
H25 H 0.6524 0.1048 0.1896 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6507(2) 0.15989(13) 0.08619(15) 0.0232(5) Uani 1 1 d . . . . .
H26 H 0.7072 0.1255 0.0773 0.028 Uiso 1 1 calc R U . . .
C27 C 0.6009(2) 0.22169(14) 0.03182(15) 0.0229(5) Uani 1 1 d . . . . .
H27 H 0.6223 0.2290 -0.0147 0.027 Uiso 1 1 calc R U . . .
C28 C 0.52002(19) 0.27283(13) 0.04522(14) 0.0171(5) Uani 1 1 d . . . . .
H28 H 0.4860 0.3153 0.0080 0.021 Uiso 1 1 calc R U . . .
H2 H 0.138(2) 0.3322(14) 0.2998(14) 0.019(6) Uiso 1 1 d . . . . .


_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 N1 2.0972(17) . ?
Pd1 P2 2.2243(6) . ?
Pd1 Cl1 2.2908(6) . ?
Pd1 Cl2 2.4023(6) . ?
P1 N1 1.6075(18) . ?
P1 C5 1.789(2) . ?
P1 C11 1.793(2) . ?
P1 C4 1.806(2) . ?
P2 C17 1.8054(19) . ?
P2 C23 1.816(2) . ?
P2 C4 1.849(2) . ?
N1 B3 1.461(3) . ?
B3 C2 1.750(3) . ?
B3 B8 1.781(3) . ?
B3 C1 1.785(3) . ?
B3 B4 1.805(4) . ?
B3 B7 1.805(3) . ?
B4 C1 1.690(4) . ?
B4 B9 1.776(4) . ?
B4 B5 1.776(4) . ?
B4 B8 1.784(4) . ?
B4 H4 1.1200 . ?
B5 C1 1.699(3) . ?
B5 B6 1.765(4) . ?
B5 B10 1.780(4) . ?
B5 B9 1.788(4) . ?
B5 H5 1.1200 . ?
B6 C2 1.705(3) . ?
B6 C1 1.727(3) . ?
B6 B10 1.768(4) . ?
B6 B11 1.771(4) . ?
B6 H6 1.1200 . ?
B7 C2 1.688(3) . ?
B7 B12 1.766(4) . ?
B7 B11 1.773(4) . ?
B7 B8 1.776(4) . ?
B7 H7 1.1200 . ?
B8 B9 1.788(4) . ?
B8 B12 1.793(4) . ?
B8 H8 1.1200 . ?
B9 B12 1.773(4) . ?
B9 B10 1.787(4) . ?
B9 H9 1.1200 . ?
B10 B11 1.772(4) . ?
B10 B12 1.779(4) . ?
B10 H10 1.1200 . ?
B11 C2 1.693(3) . ?
B11 B12 1.767(4) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C1 C3 1.514(3) . ?
C1 C2 1.623(3) . ?
C2 H2 0.94(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.396(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.385(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C16 1.395(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 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
N1 Pd1 P2 89.95(5) . . ?
N1 Pd1 Cl1 172.74(4) . . ?
P2 Pd1 Cl1 86.65(2) . . ?
N1 Pd1 Cl2 91.62(5) . . ?
P2 Pd1 Cl2 171.618(18) . . ?
Cl1 Pd1 Cl2 92.68(2) . . ?
N1 P1 C5 112.48(10) . . ?
N1 P1 C11 112.54(9) . . ?
C5 P1 C11 107.45(9) . . ?
N1 P1 C4 107.80(9) . . ?
C5 P1 C4 111.71(10) . . ?
C11 P1 C4 104.64(10) . . ?
C17 P2 C23 107.72(10) . . ?
C17 P2 C4 104.37(9) . . ?
C23 P2 C4 105.90(9) . . ?
C17 P2 Pd1 118.53(7) . . ?
C23 P2 Pd1 113.04(7) . . ?
C4 P2 Pd1 106.20(7) . . ?
B3 N1 P1 124.30(15) . . ?
B3 N1 Pd1 112.82(13) . . ?
P1 N1 Pd1 107.14(9) . . ?
N1 B3 C2 118.18(18) . . ?
N1 B3 B8 134.0(2) . . ?
C2 B3 B8 101.12(16) . . ?
N1 B3 C1 119.67(17) . . ?
C2 B3 C1 54.67(13) . . ?
B8 B3 C1 101.92(17) . . ?
N1 B3 B4 128.91(18) . . ?
C2 B3 B4 99.30(17) . . ?
B8 B3 B4 59.67(15) . . ?
C1 B3 B4 56.16(14) . . ?
N1 B3 B7 123.88(19) . . ?
C2 B3 B7 56.67(13) . . ?
B8 B3 B7 59.37(14) . . ?
C1 B3 B7 100.96(16) . . ?
B4 B3 B7 105.13(16) . . ?
C1 B4 B9 105.34(18) . . ?
C1 B4 B5 58.63(15) . . ?
B9 B4 B5 60.45(16) . . ?
C1 B4 B8 105.71(18) . . ?
B9 B4 B8 60.28(15) . . ?
B5 B4 B8 108.84(19) . . ?
C1 B4 B3 61.32(14) . . ?
B9 B4 B3 109.20(19) . . ?
B5 B4 B3 110.76(19) . . ?
B8 B4 B3 59.50(14) . . ?
C1 B4 H4 123.9 . . ?
B9 B4 H4 122.1 . . ?
B5 B4 H4 120.6 . . ?
B8 B4 H4 122.4 . . ?
B3 B4 H4 119.7 . . ?
C1 B5 B6 59.77(14) . . ?
C1 B5 B4 58.14(14) . . ?
B6 B5 B4 108.20(19) . . ?
C1 B5 B10 105.45(19) . . ?
B6 B5 B10 59.81(15) . . ?
B4 B5 B10 108.0(2) . . ?
C1 B5 B9 104.43(19) . . ?
B6 B5 B9 107.9(2) . . ?
B4 B5 B9 59.77(15) . . ?
B10 B5 B9 60.11(16) . . ?
C1 B5 H5 124.4 . . ?
B6 B5 H5 121.2 . . ?
B4 B5 H5 121.7 . . ?
B10 B5 H5 122.1 . . ?
B9 B5 H5 122.6 . . ?
C2 B6 C1 56.45(13) . . ?
C2 B6 B5 103.16(18) . . ?
C1 B6 B5 58.19(14) . . ?
C2 B6 B10 103.70(18) . . ?
C1 B6 B10 104.80(18) . . ?
B5 B6 B10 60.52(15) . . ?
C2 B6 B11 58.23(14) . . ?
C1 B6 B11 104.50(18) . . ?
B5 B6 B11 108.16(19) . . ?
B10 B6 B11 60.09(15) . . ?
C2 B6 H6 125.8 . . ?
C1 B6 H6 124.7 . . ?
B5 B6 H6 122.4 . . ?
B10 B6 H6 122.9 . . ?
B11 B6 H6 122.0 . . ?
C2 B7 B12 103.79(19) . . ?
C2 B7 B11 58.50(13) . . ?
B12 B7 B11 59.92(15) . . ?
C2 B7 B8 103.81(18) . . ?
B12 B7 B8 60.80(15) . . ?
B11 B7 B8 108.74(19) . . ?
C2 B7 B3 60.01(13) . . ?
B12 B7 B3 109.54(19) . . ?
B11 B7 B3 110.44(18) . . ?
B8 B7 B3 59.64(13) . . ?
C2 B7 H7 125.5 . . ?
B12 B7 H7 122.2 . . ?
B11 B7 H7 120.6 . . ?
B8 B7 H7 122.6 . . ?
B3 B7 H7 119.8 . . ?
B7 B8 B3 60.99(13) . . ?
B7 B8 B4 107.25(18) . . ?
B3 B8 B4 60.83(14) . . ?
B7 B8 B9 106.94(19) . . ?
B3 B8 B9 109.76(19) . . ?
B4 B8 B9 59.64(15) . . ?
B7 B8 B12 59.33(15) . . ?
B3 B8 B12 109.45(18) . . ?
B4 B8 B12 106.73(19) . . ?
B9 B8 B12 59.37(16) . . ?
B7 B8 H8 122.4 . . ?
B3 B8 H8 119.7 . . ?
B4 B8 H8 122.4 . . ?
B9 B8 H8 121.8 . . ?
B12 B8 H8 122.2 . . ?
B12 B9 B4 107.94(19) . . ?
B12 B9 B10 59.97(16) . . ?
B4 B9 B10 107.73(19) . . ?
B12 B9 B8 60.46(16) . . ?
B4 B9 B8 60.08(15) . . ?
B10 B9 B8 108.6(2) . . ?
B12 B9 B5 107.6(2) . . ?
B4 B9 B5 59.78(15) . . ?
B10 B9 B5 59.73(16) . . ?
B8 B9 B5 108.15(18) . . ?
B12 B9 H9 121.7 . . ?
B4 B9 H9 121.9 . . ?
B10 B9 H9 121.7 . . ?
B8 B9 H9 121.2 . . ?
B5 B9 H9 122.0 . . ?
B6 B10 B11 60.06(15) . . ?
B6 B10 B12 107.84(19) . . ?
B11 B10 B12 59.69(16) . . ?
B6 B10 B5 59.67(15) . . ?
B11 B10 B5 107.47(18) . . ?
B12 B10 B5 107.67(19) . . ?
B6 B10 B9 107.81(18) . . ?
B11 B10 B9 107.3(2) . . ?
B12 B10 B9 59.62(17) . . ?
B5 B10 B9 60.16(16) . . ?
B6 B10 H10 121.7 . . ?
B11 B10 H10 122.1 . . ?
B12 B10 H10 122.0 . . ?
B5 B10 H10 121.9 . . ?
B9 B10 H10 122.0 . . ?
C2 B11 B12 103.54(18) . . ?
C2 B11 B6 58.92(14) . . ?
B12 B11 B6 108.2(2) . . ?
C2 B11 B10 104.05(18) . . ?
B12 B11 B10 60.36(16) . . ?
B6 B11 B10 59.86(15) . . ?
C2 B11 B7 58.24(13) . . ?
B12 B11 B7 59.86(15) . . ?
B6 B11 B7 108.57(17) . . ?
B10 B11 B7 108.41(19) . . ?
C2 B11 H11 125.6 . . ?
B12 B11 H11 122.6 . . ?
B6 B11 H11 121.1 . . ?
B10 B11 H11 122.3 . . ?
B7 B11 H11 121.2 . . ?
B7 B12 B11 60.22(15) . . ?
B7 B12 B9 108.01(18) . . ?
B11 B12 B9 108.1(2) . . ?
B7 B12 B10 108.38(18) . . ?
B11 B12 B10 59.95(16) . . ?
B9 B12 B10 60.42(16) . . ?
B7 B12 B8 59.87(14) . . ?
B11 B12 B8 108.24(17) . . ?
B9 B12 B8 60.17(15) . . ?
B10 B12 B8 108.73(19) . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 121.7 . . ?
B9 B12 H12 121.6 . . ?
B10 B12 H12 121.3 . . ?
B8 B12 H12 121.5 . . ?
C3 C1 C2 118.50(19) . . ?
C3 C1 B4 121.22(19) . . ?
C2 C1 B4 109.71(17) . . ?
C3 C1 B5 122.1(2) . . ?
C2 C1 B5 109.88(17) . . ?
B4 C1 B5 63.24(15) . . ?
C3 C1 B6 117.40(19) . . ?
C2 C1 B6 61.10(14) . . ?
B4 C1 B6 114.22(17) . . ?
B5 C1 B6 62.04(15) . . ?
C3 C1 B3 114.37(17) . . ?
C2 C1 B3 61.57(13) . . ?
B4 C1 B3 62.52(14) . . ?
B5 C1 B3 115.56(17) . . ?
B6 C1 B3 115.35(17) . . ?
C1 C2 B7 113.50(18) . . ?
C1 C2 B11 113.07(18) . . ?
B7 C2 B11 63.26(14) . . ?
C1 C2 B6 62.45(14) . . ?
B7 C2 B6 116.02(17) . . ?
B11 C2 B6 62.85(15) . . ?
C1 C2 B3 63.76(14) . . ?
B7 C2 B3 63.32(14) . . ?
B11 C2 B3 117.23(17) . . ?
B6 C2 B3 118.39(18) . . ?
C1 C2 H2 113.8(14) . . ?
B7 C2 H2 121.7(15) . . ?
B11 C2 H2 122.4(14) . . ?
B6 C2 H2 115.0(15) . . ?
B3 C2 H2 112.4(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 P2 102.99(10) . . ?
P1 C4 H4A 111.2 . . ?
P2 C4 H4A 111.2 . . ?
P1 C4 H4B 111.2 . . ?
P2 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C6 C5 C10 120.0(2) . . ?
C6 C5 P1 121.99(16) . . ?
C10 C5 P1 117.41(17) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C5 C10 H10A 120.3 . . ?
C12 C11 C16 120.20(19) . . ?
C12 C11 P1 122.87(16) . . ?
C16 C11 P1 116.88(15) . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C22 C17 C18 119.17(18) . . ?
C22 C17 P2 121.72(15) . . ?
C18 C17 P2 119.08(16) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.07(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.1(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 119.84(19) . . ?
C28 C23 P2 119.19(16) . . ?
C24 C23 P2 120.95(17) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 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
C5 P1 N1 B3 -43.31(19) . . . . ?
C11 P1 N1 B3 -164.85(16) . . . . ?
C4 P1 N1 B3 80.28(18) . . . . ?
C5 P1 N1 Pd1 -177.87(8) . . . . ?
C11 P1 N1 Pd1 60.59(11) . . . . ?
C4 P1 N1 Pd1 -54.28(10) . . . . ?
P1 N1 B3 C2 -179.70(14) . . . . ?
Pd1 N1 B3 C2 -47.3(2) . . . . ?
P1 N1 B3 B8 -34.6(3) . . . . ?
Pd1 N1 B3 B8 97.8(3) . . . . ?
P1 N1 B3 C1 117.03(19) . . . . ?
Pd1 N1 B3 C1 -110.59(18) . . . . ?
P1 N1 B3 B4 48.4(3) . . . . ?
Pd1 N1 B3 B4 -179.25(18) . . . . ?
P1 N1 B3 B7 -112.7(2) . . . . ?
Pd1 N1 B3 B7 19.6(2) . . . . ?
N1 B3 B4 C1 103.0(2) . . . . ?
C2 B3 B4 C1 -35.37(14) . . . . ?
B8 B3 B4 C1 -132.87(18) . . . . ?
B7 B3 B4 C1 -93.20(17) . . . . ?
N1 B3 B4 B9 -159.6(2) . . . . ?
C2 B3 B4 B9 62.0(2) . . . . ?
B8 B3 B4 B9 -35.47(18) . . . . ?
C1 B3 B4 B9 97.4(2) . . . . ?
B7 B3 B4 B9 4.2(2) . . . . ?
N1 B3 B4 B5 135.6(2) . . . . ?
C2 B3 B4 B5 -2.7(2) . . . . ?
B8 B3 B4 B5 -100.2(2) . . . . ?
C1 B3 B4 B5 32.65(16) . . . . ?
B7 B3 B4 B5 -60.6(2) . . . . ?
N1 B3 B4 B8 -124.1(3) . . . . ?
C2 B3 B4 B8 97.50(16) . . . . ?
C1 B3 B4 B8 132.87(18) . . . . ?
B7 B3 B4 B8 39.67(16) . . . . ?
B9 B4 B5 C1 -134.6(2) . . . . ?
B8 B4 B5 C1 -97.29(19) . . . . ?
B3 B4 B5 C1 -33.66(16) . . . . ?
C1 B4 B5 B6 34.06(17) . . . . ?
B9 B4 B5 B6 -100.5(2) . . . . ?
B8 B4 B5 B6 -63.2(2) . . . . ?
B3 B4 B5 B6 0.4(2) . . . . ?
C1 B4 B5 B10 97.3(2) . . . . ?
B9 B4 B5 B10 -37.24(19) . . . . ?
B8 B4 B5 B10 0.0(2) . . . . ?
B3 B4 B5 B10 63.7(2) . . . . ?
C1 B4 B5 B9 134.6(2) . . . . ?
B8 B4 B5 B9 37.29(18) . . . . ?
B3 B4 B5 B9 100.9(2) . . . . ?
C1 B5 B6 C2 35.62(15) . . . . ?
B4 B5 B6 C2 2.2(2) . . . . ?
B10 B5 B6 C2 -98.47(19) . . . . ?
B9 B5 B6 C2 -61.0(2) . . . . ?
B4 B5 B6 C1 -33.41(17) . . . . ?
B10 B5 B6 C1 -134.1(2) . . . . ?
B9 B5 B6 C1 -96.61(19) . . . . ?
C1 B5 B6 B10 134.1(2) . . . . ?
B4 B5 B6 B10 100.7(2) . . . . ?
B9 B5 B6 B10 37.48(18) . . . . ?
C1 B5 B6 B11 96.12(19) . . . . ?
B4 B5 B6 B11 62.7(2) . . . . ?
B10 B5 B6 B11 -37.97(17) . . . . ?
B9 B5 B6 B11 -0.5(2) . . . . ?
N1 B3 B7 C2 -103.8(2) . . . . ?
B8 B3 B7 C2 131.11(19) . . . . ?
C1 B3 B7 C2 33.66(15) . . . . ?
B4 B3 B7 C2 91.29(18) . . . . ?
N1 B3 B7 B12 161.2(2) . . . . ?
C2 B3 B7 B12 -95.0(2) . . . . ?
B8 B3 B7 B12 36.11(18) . . . . ?
C1 B3 B7 B12 -61.3(2) . . . . ?
B4 B3 B7 B12 -3.7(2) . . . . ?
N1 B3 B7 B11 -134.6(2) . . . . ?
C2 B3 B7 B11 -30.80(16) . . . . ?
B8 B3 B7 B11 100.3(2) . . . . ?
C1 B3 B7 B11 2.9(2) . . . . ?
B4 B3 B7 B11 60.5(2) . . . . ?
N1 B3 B7 B8 125.0(2) . . . . ?
C2 B3 B7 B8 -131.11(19) . . . . ?
C1 B3 B7 B8 -97.46(18) . . . . ?
B4 B3 B7 B8 -39.82(17) . . . . ?
C2 B7 B8 B3 -42.22(15) . . . . ?
B12 B7 B8 B3 -140.5(2) . . . . ?
B11 B7 B8 B3 -103.22(18) . . . . ?
C2 B7 B8 B4 -1.3(2) . . . . ?
B12 B7 B8 B4 -99.58(19) . . . . ?
B11 B7 B8 B4 -62.3(2) . . . . ?
B3 B7 B8 B4 40.91(16) . . . . ?
C2 B7 B8 B9 61.4(2) . . . . ?
B12 B7 B8 B9 -36.88(17) . . . . ?
B11 B7 B8 B9 0.4(2) . . . . ?
B3 B7 B8 B9 103.6(2) . . . . ?
C2 B7 B8 B12 98.27(19) . . . . ?
B11 B7 B8 B12 37.26(17) . . . . ?
B3 B7 B8 B12 140.5(2) . . . . ?
N1 B3 B8 B7 -109.2(3) . . . . ?
C2 B3 B8 B7 39.90(16) . . . . ?
C1 B3 B8 B7 95.78(18) . . . . ?
B4 B3 B8 B7 134.26(19) . . . . ?
N1 B3 B8 B4 116.5(3) . . . . ?
C2 B3 B8 B4 -94.35(17) . . . . ?
C1 B3 B8 B4 -38.47(15) . . . . ?
B7 B3 B8 B4 -134.26(19) . . . . ?
N1 B3 B8 B9 151.9(2) . . . . ?
C2 B3 B8 B9 -59.0(2) . . . . ?
C1 B3 B8 B9 -3.1(2) . . . . ?
B4 B3 B8 B9 35.35(18) . . . . ?
B7 B3 B8 B9 -98.9(2) . . . . ?
N1 B3 B8 B12 -144.7(2) . . . . ?
C2 B3 B8 B12 4.4(2) . . . . ?
C1 B3 B8 B12 60.3(2) . . . . ?
B4 B3 B8 B12 98.8(2) . . . . ?
B7 B3 B8 B12 -35.48(18) . . . . ?
C1 B4 B8 B7 0.9(2) . . . . ?
B9 B4 B8 B7 99.9(2) . . . . ?
B5 B4 B8 B7 62.5(2) . . . . ?
B3 B4 B8 B7 -40.99(16) . . . . ?
C1 B4 B8 B3 41.90(16) . . . . ?
B9 B4 B8 B3 140.87(19) . . . . ?
B5 B4 B8 B3 103.5(2) . . . . ?
C1 B4 B8 B9 -98.97(19) . . . . ?
B5 B4 B8 B9 -37.36(18) . . . . ?
B3 B4 B8 B9 -140.87(19) . . . . ?
C1 B4 B8 B12 -61.4(2) . . . . ?
B9 B4 B8 B12 37.56(18) . . . . ?
B5 B4 B8 B12 0.2(2) . . . . ?
B3 B4 B8 B12 -103.32(19) . . . . ?
C1 B4 B9 B12 61.2(2) . . . . ?
B5 B4 B9 B12 100.3(2) . . . . ?
B8 B4 B9 B12 -38.35(19) . . . . ?
B3 B4 B9 B12 -3.2(3) . . . . ?
C1 B4 B9 B10 -2.1(3) . . . . ?
B5 B4 B9 B10 37.01(19) . . . . ?
B8 B4 B9 B10 -101.7(2) . . . . ?
B3 B4 B9 B10 -66.5(2) . . . . ?
C1 B4 B9 B8 99.59(19) . . . . ?
B5 B4 B9 B8 138.7(2) . . . . ?
B3 B4 B9 B8 35.15(18) . . . . ?
C1 B4 B9 B5 -39.10(18) . . . . ?
B8 B4 B9 B5 -138.7(2) . . . . ?
B3 B4 B9 B5 -103.5(2) . . . . ?
B7 B8 B9 B12 36.86(17) . . . . ?
B3 B8 B9 B12 101.4(2) . . . . ?
B4 B8 B9 B12 137.3(2) . . . . ?
B7 B8 B9 B4 -100.42(18) . . . . ?
B3 B8 B9 B4 -35.84(18) . . . . ?
B12 B8 B9 B4 -137.3(2) . . . . ?
B7 B8 B9 B10 -0.2(2) . . . . ?
B3 B8 B9 B10 64.4(2) . . . . ?
B4 B8 B9 B10 100.2(2) . . . . ?
B12 B8 B9 B10 -37.09(18) . . . . ?
B7 B8 B9 B5 -63.5(2) . . . . ?
B3 B8 B9 B5 1.1(3) . . . . ?
B4 B8 B9 B5 36.89(18) . . . . ?
B12 B8 B9 B5 -100.4(2) . . . . ?
C1 B5 B9 B12 -62.2(2) . . . . ?
B6 B5 B9 B12 0.2(2) . . . . ?
B4 B5 B9 B12 -100.9(2) . . . . ?
B10 B5 B9 B12 37.51(18) . . . . ?
C1 B5 B9 B4 38.66(17) . . . . ?
B6 B5 B9 B4 101.1(2) . . . . ?
B10 B5 B9 B4 138.4(2) . . . . ?
C1 B5 B9 B10 -99.8(2) . . . . ?
B6 B5 B9 B10 -37.35(18) . . . . ?
B4 B5 B9 B10 -138.4(2) . . . . ?
C1 B5 B9 B8 1.6(3) . . . . ?
B6 B5 B9 B8 64.0(2) . . . . ?
B4 B5 B9 B8 -37.02(18) . . . . ?
B10 B5 B9 B8 101.4(2) . . . . ?
C2 B6 B10 B11 -40.05(16) . . . . ?
C1 B6 B10 B11 -98.44(19) . . . . ?
B5 B6 B10 B11 -137.6(2) . . . . ?
C2 B6 B10 B12 -2.9(2) . . . . ?
C1 B6 B10 B12 -61.3(2) . . . . ?
B5 B6 B10 B12 -100.4(2) . . . . ?
B11 B6 B10 B12 37.15(18) . . . . ?
C2 B6 B10 B5 97.54(19) . . . . ?
C1 B6 B10 B5 39.15(17) . . . . ?
B11 B6 B10 B5 137.6(2) . . . . ?
C2 B6 B10 B9 60.1(2) . . . . ?
C1 B6 B10 B9 1.7(3) . . . . ?
B5 B6 B10 B9 -37.49(19) . . . . ?
B11 B6 B10 B9 100.1(2) . . . . ?
C1 B5 B10 B6 -40.08(18) . . . . ?
B4 B5 B10 B6 -101.0(2) . . . . ?
B9 B5 B10 B6 -138.1(2) . . . . ?
C1 B5 B10 B11 -2.3(3) . . . . ?
B6 B5 B10 B11 37.78(18) . . . . ?
B4 B5 B10 B11 -63.2(2) . . . . ?
B9 B5 B10 B11 -100.3(2) . . . . ?
C1 B5 B10 B12 60.6(2) . . . . ?
B6 B5 B10 B12 100.7(2) . . . . ?
B4 B5 B10 B12 -0.3(3) . . . . ?
B9 B5 B10 B12 -37.37(18) . . . . ?
C1 B5 B10 B9 98.0(2) . . . . ?
B6 B5 B10 B9 138.1(2) . . . . ?
B4 B5 B10 B9 37.09(18) . . . . ?
B12 B9 B10 B6 -100.6(2) . . . . ?
B4 B9 B10 B6 0.2(3) . . . . ?
B8 B9 B10 B6 -63.3(2) . . . . ?
B5 B9 B10 B6 37.27(19) . . . . ?
B12 B9 B10 B11 -37.32(17) . . . . ?
B4 B9 B10 B11 63.6(2) . . . . ?
B8 B9 B10 B11 0.0(2) . . . . ?
B5 B9 B10 B11 100.6(2) . . . . ?
B4 B9 B10 B12 100.9(2) . . . . ?
B8 B9 B10 B12 37.30(18) . . . . ?
B5 B9 B10 B12 137.91(19) . . . . ?
B12 B9 B10 B5 -137.91(19) . . . . ?
B4 B9 B10 B5 -37.03(19) . . . . ?
B8 B9 B10 B5 -100.6(2) . . . . ?
C1 B6 B11 C2 -33.72(16) . . . . ?
B5 B6 B11 C2 -94.51(19) . . . . ?
B10 B6 B11 C2 -132.67(19) . . . . ?
C2 B6 B11 B12 95.14(19) . . . . ?
C1 B6 B11 B12 61.4(2) . . . . ?
B5 B6 B11 B12 0.6(2) . . . . ?
B10 B6 B11 B12 -37.53(17) . . . . ?
C2 B6 B11 B10 132.67(19) . . . . ?
C1 B6 B11 B10 98.95(19) . . . . ?
B5 B6 B11 B10 38.16(17) . . . . ?
C2 B6 B11 B7 31.70(17) . . . . ?
C1 B6 B11 B7 -2.0(2) . . . . ?
B5 B6 B11 B7 -62.8(2) . . . . ?
B10 B6 B11 B7 -101.0(2) . . . . ?
B6 B10 B11 C2 40.48(16) . . . . ?
B12 B10 B11 C2 -97.78(19) . . . . ?
B5 B10 B11 C2 2.9(2) . . . . ?
B9 B10 B11 C2 -60.5(2) . . . . ?
B6 B10 B11 B12 138.25(19) . . . . ?
B5 B10 B11 B12 100.6(2) . . . . ?
B9 B10 B11 B12 37.28(17) . . . . ?
B12 B10 B11 B6 -138.25(19) . . . . ?
B5 B10 B11 B6 -37.61(18) . . . . ?
B9 B10 B11 B6 -101.0(2) . . . . ?
B6 B10 B11 B7 101.23(18) . . . . ?
B12 B10 B11 B7 -37.02(16) . . . . ?
B5 B10 B11 B7 63.6(2) . . . . ?
B9 B10 B11 B7 0.3(2) . . . . ?
B12 B7 B11 C2 132.7(2) . . . . ?
B8 B7 B11 C2 95.04(18) . . . . ?
B3 B7 B11 C2 31.34(17) . . . . ?
C2 B7 B11 B12 -132.7(2) . . . . ?
B8 B7 B11 B12 -37.65(17) . . . . ?
B3 B7 B11 B12 -101.3(2) . . . . ?
C2 B7 B11 B6 -31.96(17) . . . . ?
B12 B7 B11 B6 100.7(2) . . . . ?
B8 B7 B11 B6 63.1(2) . . . . ?
B3 B7 B11 B6 -0.6(2) . . . . ?
C2 B7 B11 B10 -95.44(19) . . . . ?
B12 B7 B11 B10 37.24(17) . . . . ?
B8 B7 B11 B10 -0.4(2) . . . . ?
B3 B7 B11 B10 -64.1(2) . . . . ?
C2 B7 B12 B11 40.19(17) . . . . ?
B8 B7 B12 B11 138.50(19) . . . . ?
B3 B7 B12 B11 102.9(2) . . . . ?
C2 B7 B12 B9 -60.8(2) . . . . ?
B11 B7 B12 B9 -101.0(2) . . . . ?
B8 B7 B12 B9 37.49(18) . . . . ?
B3 B7 B12 B9 1.9(3) . . . . ?
C2 B7 B12 B10 3.1(2) . . . . ?
B11 B7 B12 B10 -37.06(18) . . . . ?
B8 B7 B12 B10 101.4(2) . . . . ?
B3 B7 B12 B10 65.8(2) . . . . ?
C2 B7 B12 B8 -98.31(18) . . . . ?
B11 B7 B12 B8 -138.50(19) . . . . ?
B3 B7 B12 B8 -35.63(17) . . . . ?
C2 B11 B12 B7 -40.01(17) . . . . ?
B6 B11 B12 B7 -101.34(19) . . . . ?
B10 B11 B12 B7 -138.65(19) . . . . ?
C2 B11 B12 B9 60.8(2) . . . . ?
B6 B11 B12 B9 -0.5(2) . . . . ?
B10 B11 B12 B9 -37.84(18) . . . . ?
B7 B11 B12 B9 100.81(19) . . . . ?
C2 B11 B12 B10 98.64(19) . . . . ?
B6 B11 B12 B10 37.31(17) . . . . ?
B7 B11 B12 B10 138.65(19) . . . . ?
C2 B11 B12 B8 -2.9(3) . . . . ?
B6 B11 B12 B8 -64.2(2) . . . . ?
B10 B11 B12 B8 -101.5(2) . . . . ?
B7 B11 B12 B8 37.11(18) . . . . ?
B4 B9 B12 B7 0.8(3) . . . . ?
B10 B9 B12 B7 101.3(2) . . . . ?
B8 B9 B12 B7 -37.35(18) . . . . ?
B5 B9 B12 B7 63.9(2) . . . . ?
B4 B9 B12 B11 -62.9(2) . . . . ?
B10 B9 B12 B11 37.63(17) . . . . ?
B8 B9 B12 B11 -101.06(19) . . . . ?
B5 B9 B12 B11 0.2(2) . . . . ?
B4 B9 B12 B10 -100.5(2) . . . . ?
B8 B9 B12 B10 -138.69(19) . . . . ?
B5 B9 B12 B10 -37.40(17) . . . . ?
B4 B9 B12 B8 38.17(18) . . . . ?
B10 B9 B12 B8 138.69(19) . . . . ?
B5 B9 B12 B8 101.29(19) . . . . ?
B6 B10 B12 B7 -0.1(3) . . . . ?
B11 B10 B12 B7 37.18(17) . . . . ?
B5 B10 B12 B7 -63.1(2) . . . . ?
B9 B10 B12 B7 -100.7(2) . . . . ?
B6 B10 B12 B11 -37.31(17) . . . . ?
B5 B10 B12 B11 -100.3(2) . . . . ?
B9 B10 B12 B11 -137.90(18) . . . . ?
B6 B10 B12 B9 100.6(2) . . . . ?
B11 B10 B12 B9 137.90(18) . . . . ?
B5 B10 B12 B9 37.61(18) . . . . ?
B6 B10 B12 B8 63.4(2) . . . . ?
B11 B10 B12 B8 100.69(19) . . . . ?
B5 B10 B12 B8 0.4(2) . . . . ?
B9 B10 B12 B8 -37.21(18) . . . . ?
B3 B8 B12 B7 36.17(18) . . . . ?
B4 B8 B12 B7 100.47(19) . . . . ?
B9 B8 B12 B7 138.15(19) . . . . ?
B7 B8 B12 B11 -37.27(18) . . . . ?
B3 B8 B12 B11 -1.1(3) . . . . ?
B4 B8 B12 B11 63.2(2) . . . . ?
B9 B8 B12 B11 100.9(2) . . . . ?
B7 B8 B12 B9 -138.15(19) . . . . ?
B3 B8 B12 B9 -102.0(2) . . . . ?
B4 B8 B12 B9 -37.68(18) . . . . ?
B7 B8 B12 B10 -100.8(2) . . . . ?
B3 B8 B12 B10 -64.7(2) . . . . ?
B4 B8 B12 B10 -0.4(2) . . . . ?
B9 B8 B12 B10 37.31(18) . . . . ?
B9 B4 C1 C3 153.0(2) . . . . ?
B5 B4 C1 C3 113.0(2) . . . . ?
B8 B4 C1 C3 -144.2(2) . . . . ?
B3 B4 C1 C3 -103.2(2) . . . . ?
B9 B4 C1 C2 -63.0(2) . . . . ?
B5 B4 C1 C2 -102.93(19) . . . . ?
B8 B4 C1 C2 -0.1(2) . . . . ?
B3 B4 C1 C2 40.86(16) . . . . ?
B9 B4 C1 B5 39.98(19) . . . . ?
B8 B4 C1 B5 102.79(19) . . . . ?
B3 B4 C1 B5 143.79(18) . . . . ?
B9 B4 C1 B6 3.4(3) . . . . ?
B5 B4 C1 B6 -36.62(19) . . . . ?
B8 B4 C1 B6 66.2(2) . . . . ?
B3 B4 C1 B6 107.17(19) . . . . ?
B9 B4 C1 B3 -103.81(19) . . . . ?
B5 B4 C1 B3 -143.79(18) . . . . ?
B8 B4 C1 B3 -40.99(15) . . . . ?
B6 B5 C1 C3 106.4(2) . . . . ?
B4 B5 C1 C3 -111.6(2) . . . . ?
B10 B5 C1 C3 146.5(2) . . . . ?
B9 B5 C1 C3 -151.1(2) . . . . ?
B6 B5 C1 C2 -39.31(18) . . . . ?
B4 B5 C1 C2 102.67(19) . . . . ?
B10 B5 C1 C2 0.8(2) . . . . ?
B9 B5 C1 C2 63.2(2) . . . . ?
B6 B5 C1 B4 -141.99(19) . . . . ?
B10 B5 C1 B4 -101.9(2) . . . . ?
B9 B5 C1 B4 -39.45(18) . . . . ?
B4 B5 C1 B6 141.99(19) . . . . ?
B10 B5 C1 B6 40.10(18) . . . . ?
B9 B5 C1 B6 102.5(2) . . . . ?
B6 B5 C1 B3 -106.5(2) . . . . ?
B4 B5 C1 B3 35.52(18) . . . . ?
B10 B5 C1 B3 -66.4(2) . . . . ?
B9 B5 C1 B3 -3.9(3) . . . . ?
C2 B6 C1 C3 109.1(2) . . . . ?
B5 B6 C1 C3 -113.8(2) . . . . ?
B10 B6 C1 C3 -154.0(2) . . . . ?
B11 B6 C1 C3 143.6(2) . . . . ?
B5 B6 C1 C2 137.11(19) . . . . ?
B10 B6 C1 C2 96.82(19) . . . . ?
B11 B6 C1 C2 34.50(16) . . . . ?
C2 B6 C1 B4 -100.03(19) . . . . ?
B5 B6 C1 B4 37.1(2) . . . . ?
B10 B6 C1 B4 -3.2(3) . . . . ?
B11 B6 C1 B4 -65.5(2) . . . . ?
C2 B6 C1 B5 -137.11(19) . . . . ?
B10 B6 C1 B5 -40.29(18) . . . . ?
B11 B6 C1 B5 -102.6(2) . . . . ?
C2 B6 C1 B3 -30.32(17) . . . . ?
B5 B6 C1 B3 106.8(2) . . . . ?
B10 B6 C1 B3 66.5(2) . . . . ?
B11 B6 C1 B3 4.2(2) . . . . ?
N1 B3 C1 C3 -5.3(3) . . . . ?
C2 B3 C1 C3 -110.5(2) . . . . ?
B8 B3 C1 C3 154.21(19) . . . . ?
B4 B3 C1 C3 113.9(2) . . . . ?
B7 B3 C1 C3 -145.10(19) . . . . ?
N1 B3 C1 C2 105.2(2) . . . . ?
B8 B3 C1 C2 -95.27(17) . . . . ?
B4 B3 C1 C2 -135.55(17) . . . . ?
B7 B3 C1 C2 -34.58(15) . . . . ?
N1 B3 C1 B4 -119.2(2) . . . . ?
C2 B3 C1 B4 135.55(17) . . . . ?
B8 B3 C1 B4 40.28(16) . . . . ?
B7 B3 C1 B4 100.97(17) . . . . ?
N1 B3 C1 B5 -155.0(2) . . . . ?
C2 B3 C1 B5 99.77(19) . . . . ?
B8 B3 C1 B5 4.5(2) . . . . ?
B4 B3 C1 B5 -35.78(18) . . . . ?
B7 B3 C1 B5 65.2(2) . . . . ?
N1 B3 C1 B6 135.4(2) . . . . ?
C2 B3 C1 B6 30.17(17) . . . . ?
B8 B3 C1 B6 -65.1(2) . . . . ?
B4 B3 C1 B6 -105.4(2) . . . . ?
B7 B3 C1 B6 -4.4(2) . . . . ?
C3 C1 C2 B7 144.4(2) . . . . ?
B4 C1 C2 B7 -0.8(2) . . . . ?
B5 C1 C2 B7 -68.5(2) . . . . ?
B6 C1 C2 B7 -108.22(19) . . . . ?
B3 C1 C2 B7 40.53(16) . . . . ?
C3 C1 C2 B11 -146.0(2) . . . . ?
B4 C1 C2 B11 68.9(2) . . . . ?
B5 C1 C2 B11 1.1(2) . . . . ?
B6 C1 C2 B11 -38.59(18) . . . . ?
B3 C1 C2 B11 110.16(19) . . . . ?
C3 C1 C2 B6 -107.4(2) . . . . ?
B4 C1 C2 B6 107.45(19) . . . . ?
B5 C1 C2 B6 39.73(18) . . . . ?
B3 C1 C2 B6 148.75(17) . . . . ?
C3 C1 C2 B3 103.9(2) . . . . ?
B4 C1 C2 B3 -41.30(16) . . . . ?
B5 C1 C2 B3 -109.02(19) . . . . ?
B6 C1 C2 B3 -148.75(17) . . . . ?
B12 B7 C2 C1 64.1(2) . . . . ?
B11 B7 C2 C1 105.0(2) . . . . ?
B8 B7 C2 C1 1.3(2) . . . . ?
B3 B7 C2 C1 -40.72(17) . . . . ?
B12 B7 C2 B11 -40.92(17) . . . . ?
B8 B7 C2 B11 -103.73(19) . . . . ?
B3 B7 C2 B11 -145.75(19) . . . . ?
B12 B7 C2 B6 -5.5(2) . . . . ?
B11 B7 C2 B6 35.46(19) . . . . ?
B8 B7 C2 B6 -68.3(2) . . . . ?
B3 B7 C2 B6 -110.3(2) . . . . ?
B12 B7 C2 B3 104.84(19) . . . . ?
B11 B7 C2 B3 145.75(19) . . . . ?
B8 B7 C2 B3 42.02(15) . . . . ?
B12 B11 C2 C1 -64.9(2) . . . . ?
B6 B11 C2 C1 38.43(18) . . . . ?
B10 B11 C2 C1 -2.5(2) . . . . ?
B7 B11 C2 C1 -105.7(2) . . . . ?
B12 B11 C2 B7 40.83(18) . . . . ?
B6 B11 C2 B7 144.1(2) . . . . ?
B10 B11 C2 B7 103.2(2) . . . . ?
B12 B11 C2 B6 -103.3(2) . . . . ?
B10 B11 C2 B6 -40.95(18) . . . . ?
B7 B11 C2 B6 -144.1(2) . . . . ?
B12 B11 C2 B3 6.4(3) . . . . ?
B6 B11 C2 B3 109.7(2) . . . . ?
B10 B11 C2 B3 68.7(2) . . . . ?
B7 B11 C2 B3 -34.44(19) . . . . ?
B5 B6 C2 C1 -36.44(16) . . . . ?
B10 B6 C2 C1 -98.84(19) . . . . ?
B11 B6 C2 C1 -139.84(19) . . . . ?
C1 B6 C2 B7 104.2(2) . . . . ?
B5 B6 C2 B7 67.8(2) . . . . ?
B10 B6 C2 B7 5.4(2) . . . . ?
B11 B6 C2 B7 -35.61(19) . . . . ?
C1 B6 C2 B11 139.84(19) . . . . ?
B5 B6 C2 B11 103.40(19) . . . . ?
B10 B6 C2 B11 40.99(17) . . . . ?
C1 B6 C2 B3 31.93(17) . . . . ?
B5 B6 C2 B3 -4.5(2) . . . . ?
B10 B6 C2 B3 -66.9(2) . . . . ?
B11 B6 C2 B3 -107.9(2) . . . . ?
N1 B3 C2 C1 -108.0(2) . . . . ?
B8 B3 C2 C1 96.82(17) . . . . ?
B4 B3 C2 C1 36.11(15) . . . . ?
B7 B3 C2 C1 138.17(18) . . . . ?
N1 B3 C2 B7 113.9(2) . . . . ?
B8 B3 C2 B7 -41.35(17) . . . . ?
C1 B3 C2 B7 -138.17(18) . . . . ?
B4 B3 C2 B7 -102.05(17) . . . . ?
N1 B3 C2 B11 148.3(2) . . . . ?
B8 B3 C2 B11 -6.9(2) . . . . ?
C1 B3 C2 B11 -103.7(2) . . . . ?
B4 B3 C2 B11 -67.6(2) . . . . ?
B7 B3 C2 B11 34.42(19) . . . . ?
N1 B3 C2 B6 -139.49(19) . . . . ?
B8 B3 C2 B6 65.3(2) . . . . ?
C1 B3 C2 B6 -31.52(17) . . . . ?
B4 B3 C2 B6 4.6(2) . . . . ?
B7 B3 C2 B6 106.6(2) . . . . ?
N1 P1 C4 P2 49.11(12) . . . . ?
C5 P1 C4 P2 173.17(9) . . . . ?
C11 P1 C4 P2 -70.89(11) . . . . ?
C17 P2 C4 P1 -148.22(10) . . . . ?
C23 P2 C4 P1 98.23(11) . . . . ?
Pd1 P2 C4 P1 -22.20(10) . . . . ?
N1 P1 C5 C6 97.27(19) . . . . ?
C11 P1 C5 C6 -138.33(18) . . . . ?
C4 P1 C5 C6 -24.1(2) . . . . ?
N1 P1 C5 C10 -74.02(19) . . . . ?
C11 P1 C5 C10 50.4(2) . . . . ?
C4 P1 C5 C10 164.60(16) . . . . ?
C10 C5 C6 C7 1.3(3) . . . . ?
P1 C5 C6 C7 -169.78(17) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 -1.1(4) . . . . ?
C7 C8 C9 C10 0.9(4) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
P1 C5 C10 C9 170.06(18) . . . . ?
N1 P1 C11 C12 11.5(2) . . . . ?
C5 P1 C11 C12 -112.87(19) . . . . ?
C4 P1 C11 C12 128.26(18) . . . . ?
N1 P1 C11 C16 -165.94(16) . . . . ?
C5 P1 C11 C16 69.70(19) . . . . ?
C4 P1 C11 C16 -49.17(18) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
P1 C11 C12 C13 -176.48(17) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
P1 C11 C16 C15 176.20(17) . . . . ?
C23 P2 C17 C22 -20.9(2) . . . . ?
C4 P2 C17 C22 -133.20(19) . . . . ?
Pd1 P2 C17 C22 108.95(18) . . . . ?
C23 P2 C17 C18 161.21(18) . . . . ?
C4 P2 C17 C18 49.0(2) . . . . ?
Pd1 P2 C17 C18 -68.90(19) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
P2 C17 C18 C19 177.29(19) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
P2 C17 C22 C21 -177.68(17) . . . . ?
C20 C21 C22 C17 1.1(4) . . . . ?
C17 P2 C23 C28 -54.83(19) . . . . ?
C4 P2 C23 C28 56.39(18) . . . . ?
Pd1 P2 C23 C28 172.26(14) . . . . ?
C17 P2 C23 C24 126.80(17) . . . . ?
C4 P2 C23 C24 -121.97(17) . . . . ?
Pd1 P2 C23 C24 -6.10(19) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
P2 C23 C24 C25 179.01(17) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C23 -0.2(3) . . . . ?
C24 C23 C28 C27 -0.7(3) . . . . ?
P2 C23 C28 C27 -179.09(17) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.106

