# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a15_a52sad
_database_code_depnum_ccdc_archive 'CCDC 1452002'
_audit_update_record             
;
2016-03-27 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2015-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H40 B P3 Pd'
_chemical_formula_sum            'C40 H40 B P3 Pd'
_chemical_formula_weight         730.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.6783(16)
_cell_length_b                   18.823(3)
_cell_length_c                   17.516(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.699(2)
_cell_angle_gamma                90.00
_cell_volume                     3489.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1574 before and 0.0839 after correction.
The Ratio of minimum to maximum transmission is 0.6042.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi opitcal layer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_number_gt                8011
_reflns_number_total             10149
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         10149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C45(H45), C55(H55), C61(H61), C65(H65), C12(H12), C64(H64),
 C51(H51), C22(H22), C33(H33), C15(H15), C62(H62), C24(H24), C32(H32), C63(H63),
  C23(H23), C41(H41), C44(H44), C52(H52), C13(H13), C31(H31), C14(H14),
 C53(H53), C43(H43), C1AA(H1AA), C54(H54), C34(H34), C42(H42)
2.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C81(H81A,H81B,H81C), C70(H70A,H70B,
 H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.230249(15) 0.281574(9) 0.377568(10) 0.01123(6) Uani 1 d . . .
P3 P 0.21799(6) 0.20890(3) 0.48812(4) 0.01519(13) Uani 1 d . . .
P2 P 0.38190(6) 0.22918(3) 0.31706(4) 0.01191(12) Uani 1 d . . .
P1 P 0.03235(5) 0.32771(3) 0.34282(4) 0.01245(12) Uani 1 d . . .
C25 C 0.5739(2) 0.28218(12) 0.23196(14) 0.0147(5) Uani 1 d . . .
H25 H 0.6120 0.2365 0.2348 0.018 Uiso 1 calc . . R
C21 C 0.4074(2) 0.36175(12) 0.26518(13) 0.0137(4) Uani 1 d . . .
C40 C 0.5053(2) 0.17691(12) 0.37477(14) 0.0139(4) Uani 1 d . . .
C45 C 0.5964(2) 0.21235(13) 0.42531(15) 0.0188(5) Uani 1 d . . .
H45 H 0.5992 0.2628 0.4245 0.023 Uiso 1 calc . . R
C20 C 0.4653(2) 0.29473(11) 0.26642(13) 0.0124(4) Uani 1 d . . .
C10 C 0.0374(2) 0.39411(12) 0.26826(14) 0.0143(4) Uani 1 d . . .
C55 C -0.1112(2) 0.20299(12) 0.33586(15) 0.0165(5) Uani 1 d . . .
H55 H -0.1015 0.2067 0.3904 0.020 Uiso 1 calc . . R
C50 C -0.0609(2) 0.25597(12) 0.29277(14) 0.0137(4) Uani 1 d . . .
C30 C 0.3164(2) 0.16389(12) 0.24512(13) 0.0142(4) Uani 1 d . . .
C61 C -0.2075(2) 0.36210(12) 0.38582(14) 0.0157(5) Uani 1 d . . .
H61 H -0.2428 0.3396 0.3393 0.019 Uiso 1 calc . . R
C65 C -0.0267(2) 0.39643(12) 0.47466(14) 0.0149(5) Uani 1 d . . .
H65 H 0.0622 0.3976 0.4895 0.018 Uiso 1 calc . . R
C11 C 0.1592(2) 0.40422(11) 0.24766(13) 0.0133(4) Uani 1 d . . .
C12 C 0.1642(2) 0.44486(12) 0.18062(14) 0.0172(5) Uani 1 d . . .
H12 H 0.2435 0.4514 0.1626 0.021 Uiso 1 calc . . R
C64 C -0.1067(2) 0.42743(12) 0.52196(14) 0.0171(5) Uani 1 d . . .
H64 H -0.0720 0.4501 0.5685 0.020 Uiso 1 calc . . R
C60 C -0.0761(2) 0.36379(12) 0.40583(13) 0.0134(4) Uani 1 d . . .
C51 C -0.0761(2) 0.24921(13) 0.21274(14) 0.0165(5) Uani 1 d . . .
H51 H -0.0429 0.2846 0.1824 0.020 Uiso 1 calc . . R
C80 C 0.1046(3) 0.22884(15) 0.55432(16) 0.0263(6) Uani 1 d . . .
H80A H 0.1243 0.2753 0.5783 0.039 Uiso 1 calc . . GR
H80B H 0.1096 0.1922 0.5944 0.039 Uiso 1 calc . . GR
H80C H 0.0191 0.2298 0.5259 0.039 Uiso 1 calc . . GR
C22 C 0.4680(2) 0.41687(12) 0.23025(14) 0.0164(5) Uani 1 d . . .
H22 H 0.4356 0.4638 0.2316 0.020 Uiso 1 calc . . R
C33 C 0.2114(2) 0.05958(13) 0.14242(15) 0.0212(5) Uani 1 d . . .
H33 H 0.1759 0.0241 0.1075 0.025 Uiso 1 calc . . R
C15 C -0.0702(2) 0.42693(12) 0.22892(15) 0.0184(5) Uani 1 d . . .
H15 H -0.1500 0.4211 0.2464 0.022 Uiso 1 calc . . R
C62 C -0.2866(2) 0.39291(12) 0.43323(15) 0.0176(5) Uani 1 d . . .
H62 H -0.3756 0.3917 0.4188 0.021 Uiso 1 calc . . R
C24 C 0.6257(2) 0.33702(13) 0.19364(14) 0.0163(5) Uani 1 d . . .
H24 H 0.6964 0.3284 0.1673 0.020 Uiso 1 calc . . R
C32 C 0.1414(2) 0.08793(13) 0.19582(15) 0.0198(5) Uani 1 d . . .
H32 H 0.0576 0.0718 0.1978 0.024 Uiso 1 calc . . R
C63 C -0.2365(2) 0.42529(12) 0.50127(14) 0.0174(5) Uani 1 d . . .
H63 H -0.2909 0.4460 0.5338 0.021 Uiso 1 calc . . R
C23 C 0.5737(2) 0.40479(13) 0.19389(14) 0.0180(5) Uani 1 d . . .
H23 H 0.6107 0.4428 0.1691 0.022 Uiso 1 calc . . R
C41 C 0.5034(2) 0.10276(13) 0.37766(15) 0.0198(5) Uani 1 d . . .
H41 H 0.4429 0.0772 0.3435 0.024 Uiso 1 calc . . R
C44 C 0.6831(2) 0.17552(15) 0.47669(15) 0.0242(6) Uani 1 d . . .
H44 H 0.7453 0.2007 0.5100 0.029 Uiso 1 calc . . R
C52 C -0.1392(2) 0.19131(13) 0.17698(15) 0.0205(5) Uani 1 d . . .
H52 H -0.1491 0.1875 0.1224 0.025 Uiso 1 calc . . R
C13 C 0.0578(2) 0.47576(12) 0.13988(15) 0.0184(5) Uani 1 d . . .
H13 H 0.0652 0.5026 0.0947 0.022 Uiso 1 calc . . R
C31 C 0.1936(2) 0.14017(12) 0.24681(14) 0.0166(5) Uani 1 d . . .
H31 H 0.1447 0.1598 0.2831 0.020 Uiso 1 calc . . R
C14 C -0.0595(2) 0.46779(12) 0.16457(15) 0.0195(5) Uani 1 d . . .
H14 H -0.1319 0.4902 0.1375 0.023 Uiso 1 calc . . R
C53 C -0.1881(2) 0.13882(13) 0.22029(16) 0.0211(5) Uani 1 d . . .
H53 H -0.2303 0.0989 0.1956 0.025 Uiso 1 calc . . R
C82 C 0.1828(3) 0.11559(13) 0.46560(16) 0.0258(6) Uani 1 d . . .
H82A H 0.0987 0.1118 0.4357 0.039 Uiso 1 calc . . GR
H82B H 0.1848 0.0886 0.5136 0.039 Uiso 1 calc . . GR
H82C H 0.2460 0.0964 0.4355 0.039 Uiso 1 calc . . GR
C43 C 0.6789(3) 0.10193(15) 0.47954(16) 0.0277(6) Uani 1 d . . .
H43 H 0.7372 0.0765 0.5153 0.033 Uiso 1 calc . . R
C1AA C 0.3865(3) 0.13456(14) 0.19087(16) 0.0248(6) Uani 1 d . . .
H1AA H 0.4707 0.1501 0.1891 0.030 Uiso 1 calc . . R
C81 C 0.3623(3) 0.20135(16) 0.55548(16) 0.0284(6) Uani 1 d . . .
H81A H 0.4285 0.1797 0.5295 0.043 Uiso 1 calc . . GR
H81B H 0.3467 0.1716 0.5991 0.043 Uiso 1 calc . . GR
H81C H 0.3895 0.2487 0.5741 0.043 Uiso 1 calc . . GR
C54 C -0.1749(2) 0.14521(12) 0.30008(16) 0.0198(5) Uani 1 d . . .
H54 H -0.2096 0.1100 0.3301 0.024 Uiso 1 calc . . R
C34 C 0.3346(3) 0.08333(15) 0.13995(16) 0.0276(6) Uani 1 d . . .
H34 H 0.3828 0.0641 0.1031 0.033 Uiso 1 calc . . R
C42 C 0.5893(3) 0.06593(14) 0.42989(16) 0.0264(6) Uani 1 d . . .
H42 H 0.5862 0.0155 0.4315 0.032 Uiso 1 calc . . R
B1 B 0.2810(2) 0.37487(13) 0.30477(16) 0.0136(5) Uani 1 d . . .
C70 C 0.3101(2) 0.42419(12) 0.38114(15) 0.0191(5) Uani 1 d . . .
H70A H 0.2302 0.4382 0.3986 0.029 Uiso 1 calc . . GR
H70B H 0.3563 0.4668 0.3689 0.029 Uiso 1 calc . . GR
H70C H 0.3612 0.3974 0.4220 0.029 Uiso 1 calc . . GR


_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 P3 2.3888(7) . ?
Pd1 P2 2.2756(6) . ?
Pd1 P1 2.2904(7) . ?
Pd1 B1 2.278(3) . ?
P3 C80 1.824(3) . ?
P3 C82 1.828(3) . ?
P3 C81 1.817(3) . ?
P2 C40 1.835(2) . ?
P2 C20 1.820(2) . ?
P2 C30 1.830(2) . ?
P1 C10 1.814(2) . ?
P1 C50 1.830(2) . ?
P1 C60 1.834(2) . ?
C25 C20 1.398(3) . ?
C25 C24 1.386(3) . ?
C21 C20 1.403(3) . ?
C21 C22 1.405(3) . ?
C21 B1 1.617(3) . ?
C40 C45 1.395(3) . ?
C40 C41 1.397(3) . ?
C45 C44 1.387(4) . ?
C10 C11 1.409(3) . ?
C10 C15 1.402(3) . ?
C55 C50 1.401(3) . ?
C55 C54 1.387(3) . ?
C50 C51 1.395(3) . ?
C30 C31 1.389(3) . ?
C30 C1AA 1.399(3) . ?
C61 C60 1.400(3) . ?
C61 C62 1.389(3) . ?
C65 C64 1.395(3) . ?
C65 C60 1.392(3) . ?
C11 C12 1.408(3) . ?
C11 B1 1.627(4) . ?
C12 C13 1.386(3) . ?
C64 C63 1.386(3) . ?
C51 C52 1.386(3) . ?
C22 C23 1.387(3) . ?
C33 C32 1.380(4) . ?
C33 C34 1.395(4) . ?
C15 C14 1.382(3) . ?
C62 C63 1.381(3) . ?
C24 C23 1.391(3) . ?
C32 C31 1.394(3) . ?
C41 C42 1.390(3) . ?
C44 C43 1.387(4) . ?
C52 C53 1.389(4) . ?
C13 C14 1.387(3) . ?
C53 C54 1.391(4) . ?
C43 C42 1.382(4) . ?
C1AA C34 1.379(4) . ?
B1 C70 1.624(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P3 104.43(2) . . ?
P2 Pd1 P1 136.83(2) . . ?
P2 Pd1 B1 80.55(7) . . ?
P1 Pd1 P3 106.48(2) . . ?
B1 Pd1 P3 159.76(7) . . ?
B1 Pd1 P1 80.75(7) . . ?
C80 P3 Pd1 120.70(9) . . ?
C80 P3 C82 101.54(13) . . ?
C82 P3 Pd1 114.03(9) . . ?
C81 P3 Pd1 115.94(10) . . ?
C81 P3 C80 100.42(14) . . ?
C81 P3 C82 101.36(14) . . ?
C40 P2 Pd1 118.61(8) . . ?
C20 P2 Pd1 110.99(7) . . ?
C20 P2 C40 105.66(10) . . ?
C20 P2 C30 106.64(11) . . ?
C30 P2 Pd1 112.44(8) . . ?
C30 P2 C40 101.47(11) . . ?
C10 P1 Pd1 109.70(8) . . ?
C10 P1 C50 103.32(11) . . ?
C10 P1 C60 105.09(10) . . ?
C50 P1 Pd1 105.71(7) . . ?
C50 P1 C60 102.40(10) . . ?
C60 P1 Pd1 127.95(8) . . ?
C24 C25 C20 119.4(2) . . ?
C20 C21 C22 116.3(2) . . ?
C20 C21 B1 121.4(2) . . ?
C22 C21 B1 122.2(2) . . ?
C45 C40 P2 118.79(18) . . ?
C45 C40 C41 117.8(2) . . ?
C41 C40 P2 122.90(19) . . ?
C44 C45 C40 121.4(2) . . ?
C25 C20 P2 125.76(17) . . ?
C25 C20 C21 122.3(2) . . ?
C21 C20 P2 111.96(17) . . ?
C11 C10 P1 113.28(17) . . ?
C15 C10 P1 123.79(18) . . ?
C15 C10 C11 122.6(2) . . ?
C54 C55 C50 121.0(2) . . ?
C55 C50 P1 119.37(19) . . ?
C51 C50 P1 122.10(18) . . ?
C51 C50 C55 118.4(2) . . ?
C31 C30 P2 118.39(18) . . ?
C31 C30 C1AA 118.7(2) . . ?
C1AA C30 P2 122.86(19) . . ?
C62 C61 C60 120.7(2) . . ?
C60 C65 C64 120.5(2) . . ?
C10 C11 B1 119.1(2) . . ?
C12 C11 C10 115.2(2) . . ?
C12 C11 B1 125.5(2) . . ?
C13 C12 C11 122.5(2) . . ?
C63 C64 C65 120.2(2) . . ?
C61 C60 P1 122.23(18) . . ?
C65 C60 P1 119.20(17) . . ?
C65 C60 C61 118.5(2) . . ?
C52 C51 C50 120.7(2) . . ?
C23 C22 C21 121.9(2) . . ?
C32 C33 C34 119.7(2) . . ?
C14 C15 C10 119.6(2) . . ?
C63 C62 C61 120.3(2) . . ?
C25 C24 C23 119.7(2) . . ?
C33 C32 C31 120.1(2) . . ?
C62 C63 C64 119.8(2) . . ?
C22 C23 C24 120.1(2) . . ?
C42 C41 C40 120.7(2) . . ?
C45 C44 C43 120.1(3) . . ?
C51 C52 C53 120.5(2) . . ?
C12 C13 C14 120.4(2) . . ?
C30 C31 C32 120.7(2) . . ?
C15 C14 C13 119.4(2) . . ?
C52 C53 C54 119.5(2) . . ?
C42 C43 C44 119.3(2) . . ?
C34 C1AA C30 120.7(2) . . ?
C55 C54 C53 119.9(2) . . ?
C1AA C34 C33 120.2(2) . . ?
C43 C42 C41 120.6(2) . . ?
C21 B1 Pd1 113.40(15) . . ?
C21 B1 C11 115.6(2) . . ?
C21 B1 C70 111.24(19) . . ?
C11 B1 Pd1 112.04(15) . . ?
C70 B1 Pd1 90.76(15) . . ?
C70 B1 C11 111.17(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a15_a48
_database_code_depnum_ccdc_archive 'CCDC 1458010'
_audit_update_record             
;
2016-03-27 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2015-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H28 I2 N P Pd, C H2 Cl2'
_chemical_formula_sum            'C32 H30 Cl2 I2 N P Pd'
_chemical_formula_weight         890.64
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.0882(6)
_cell_length_b                   10.5044(7)
_cell_length_c                   16.7224(12)
_cell_angle_alpha                82.4700(10)
_cell_angle_beta                 80.1740(10)
_cell_angle_gamma                86.8400(10)
_cell_volume                     1558.56(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8201
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.4377.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'optical multi layers'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_number_gt                7893
_reflns_number_total             8951
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.2701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C25(H25), C13(H13), C21(H21), C22(H22), C14(H14),
 C15(H15), C24(H24), C51(H51), C52(H52), C53(H53), C23(H23), C31(H31), C45(H45),
  C42(H42), C41(H41), C33(H33), C34(H34), C32(H32), C44(H44), C43(H43)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.29608(2) 0.742032(17) 0.290866(11) 0.00811(5) Uani 1 d . . .
I2 I 0.500421(19) 0.834500(16) 0.169751(10) 0.01184(5) Uani 1 d . . .
I1 I 0.10364(2) 0.629593(16) 0.410499(10) 0.01266(5) Uani 1 d . . .
P1 P 0.10913(8) 0.85352(6) 0.23634(4) 0.00849(13) Uani 1 d . . .
N1 N 0.4600(2) 0.6128(2) 0.33481(13) 0.0112(4) Uani 1 d . . .
C10 C 0.0361(3) 0.7284(2) 0.18845(16) 0.0113(5) Uani 1 d . . .
C12 C 0.0921(3) 0.5654(3) 0.09730(16) 0.0148(5) Uani 1 d . . .
H12 H 0.1611 0.5240 0.0588 0.018 Uiso 1 calc . . R
C11 C 0.1376(3) 0.6654(3) 0.13203(16) 0.0125(5) Uani 1 d . . .
H11 H 0.2380 0.6919 0.1178 0.015 Uiso 1 calc . . R
C20 C -0.0468(3) 0.9257(2) 0.30065(15) 0.0094(5) Uani 1 d . . .
C25 C -0.1695(3) 0.9777(3) 0.26471(16) 0.0124(5) Uani 1 d . . .
H25 H -0.1753 0.9648 0.2102 0.015 Uiso 1 calc . . R
C13 C -0.0534(3) 0.5247(3) 0.11817(17) 0.0168(6) Uani 1 d . . .
H13 H -0.0844 0.4559 0.0940 0.020 Uiso 1 calc . . R
C21 C -0.0398(3) 0.9472(2) 0.38054(15) 0.0111(5) Uani 1 d . . .
H21 H 0.0423 0.9127 0.4057 0.013 Uiso 1 calc . . R
C22 C -0.1519(3) 1.0188(3) 0.42347(16) 0.0145(5) Uani 1 d . . .
H22 H -0.1455 1.0339 0.4775 0.017 Uiso 1 calc . . R
C14 C -0.1543(3) 0.5857(3) 0.17498(17) 0.0172(6) Uani 1 d . . .
H14 H -0.2539 0.5575 0.1900 0.021 Uiso 1 calc . . R
C15 C -0.1098(3) 0.6878(3) 0.20985(16) 0.0135(5) Uani 1 d . . .
H15 H -0.1791 0.7295 0.2481 0.016 Uiso 1 calc . . R
C24 C -0.2823(3) 1.0476(3) 0.30848(16) 0.0138(5) Uani 1 d . . .
H24 H -0.3657 1.0814 0.2842 0.017 Uiso 1 calc . . R
C51 C 0.5856(3) 0.4074(3) 0.33841(18) 0.0203(6) Uani 1 d . . .
H51 H 0.6003 0.3254 0.3197 0.024 Uiso 1 calc . . R
C52 C 0.6663(3) 0.4390(3) 0.39541(18) 0.0213(6) Uani 1 d . . .
H52 H 0.7372 0.3793 0.4160 0.026 Uiso 1 calc . . R
C53 C 0.6425(3) 0.5584(3) 0.42209(18) 0.0196(6) Uani 1 d . . .
H53 H 0.6967 0.5815 0.4615 0.023 Uiso 1 calc . . R
C23 C -0.2732(3) 1.0683(3) 0.38780(17) 0.0153(5) Uani 1 d . . .
H23 H -0.3502 1.1165 0.4177 0.018 Uiso 1 calc . . R
C54 C 0.5388(3) 0.6445(3) 0.39094(16) 0.0132(5) Uani 1 d . . .
C3AA C 0.4825(3) 0.4963(3) 0.30832(16) 0.0134(5) Uani 1 d . . .
C30 C 0.1490(3) 0.9889(2) 0.15434(15) 0.0099(5) Uani 1 d . . .
C31 C 0.1469(3) 0.9714(3) 0.07329(16) 0.0129(5) Uani 1 d . . .
H31 H 0.1310 0.8883 0.0604 0.015 Uiso 1 calc . . R
C35 C 0.1724(3) 1.1127(2) 0.17252(16) 0.0123(5) Uani 1 d . . .
C40 C 0.1777(3) 1.1471(2) 0.25586(16) 0.0128(5) Uani 1 d . . .
C45 C 0.2856(3) 1.0920(3) 0.30142(16) 0.0135(5) Uani 1 d . . .
H45 H 0.3539 1.0277 0.2808 0.016 Uiso 1 calc . . R
C42 C 0.0844(3) 1.2784(3) 0.36336(18) 0.0185(6) Uani 1 d . . .
H42 H 0.0156 1.3420 0.3845 0.022 Uiso 1 calc . . R
C41 C 0.0777(3) 1.2414(3) 0.28736(18) 0.0165(6) Uani 1 d . . .
H41 H 0.0049 1.2803 0.2566 0.020 Uiso 1 calc . . R
C33 C 0.1880(3) 1.1958(3) 0.02849(18) 0.0191(6) Uani 1 d . . .
H33 H 0.2012 1.2658 -0.0139 0.023 Uiso 1 calc . . R
C34 C 0.1886(3) 1.2144(3) 0.10887(17) 0.0167(6) Uani 1 d . . .
H34 H 0.2004 1.2986 0.1212 0.020 Uiso 1 calc . . R
C32 C 0.1679(3) 1.0740(3) 0.01096(16) 0.0156(6) Uani 1 d . . .
H32 H 0.1683 1.0599 -0.0440 0.019 Uiso 1 calc . . R
C44 C 0.2934(3) 1.1313(3) 0.37727(17) 0.0165(6) Uani 1 d . . .
H44 H 0.3686 1.0953 0.4074 0.020 Uiso 1 calc . . R
C43 C 0.1917(3) 1.2225(3) 0.40859(17) 0.0191(6) Uani 1 d . . .
H43 H 0.1951 1.2471 0.4609 0.023 Uiso 1 calc . . R
C50 C 0.3958(3) 0.4659(3) 0.24473(17) 0.0176(6) Uani 1 d . . .
H50A H 0.2888 0.4807 0.2636 0.026 Uiso 1 calc . . GR
H50B H 0.4150 0.3757 0.2357 0.026 Uiso 1 calc . . GR
H50C H 0.4271 0.5213 0.1934 0.026 Uiso 1 calc . . GR
C55 C 0.5066(4) 0.7747(3) 0.41831(18) 0.0207(6) Uani 1 d . . .
H55A H 0.5296 0.8407 0.3713 0.031 Uiso 1 calc . . GR
H55B H 0.5684 0.7857 0.4594 0.031 Uiso 1 calc . . GR
H55C H 0.4008 0.7828 0.4422 0.031 Uiso 1 calc . . GR
Cl1 Cl 0.52645(10) 1.35772(8) 0.03211(6) 0.0335(2) Uani 1 d . . .
C60 C 0.5847(4) 1.2003(3) 0.0663(2) 0.0277(7) Uani 1 d . . .
H60A H 0.5966 1.1473 0.0207 0.033 Uiso 1 calc . . R
H60B H 0.5075 1.1617 0.1106 0.033 Uiso 1 calc . . R
Cl2 Cl 0.75623(11) 1.20070(8) 0.10298(5) 0.0325(2) Uani 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 I2 2.6256(3) . ?
Pd1 I1 2.6211(3) . ?
Pd1 P1 2.2626(7) . ?
Pd1 N1 2.119(2) . ?
P1 C10 1.834(3) . ?
P1 C20 1.821(3) . ?
P1 C30 1.846(3) . ?
N1 C54 1.357(3) . ?
N1 C3AA 1.349(3) . ?
C10 C11 1.407(4) . ?
C10 C15 1.389(4) . ?
C12 C11 1.379(4) . ?
C12 C13 1.386(4) . ?
C20 C25 1.407(4) . ?
C20 C21 1.396(3) . ?
C25 C24 1.389(4) . ?
C13 C14 1.397(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.386(4) . ?
C14 C15 1.395(4) . ?
C24 C23 1.389(4) . ?
C51 C52 1.380(4) . ?
C51 C3AA 1.394(4) . ?
C52 C53 1.379(4) . ?
C53 C54 1.388(4) . ?
C54 C55 1.497(4) . ?
C3AA C50 1.502(4) . ?
C30 C31 1.395(3) . ?
C30 C35 1.409(4) . ?
C31 C32 1.395(4) . ?
C35 C40 1.494(4) . ?
C35 C34 1.400(4) . ?
C40 C45 1.398(4) . ?
C40 C41 1.399(4) . ?
C45 C44 1.398(4) . ?
C42 C41 1.389(4) . ?
C42 C43 1.393(4) . ?
C33 C34 1.384(4) . ?
C33 C32 1.377(4) . ?
C44 C43 1.384(4) . ?
Cl1 C60 1.761(3) . ?
C60 Cl2 1.771(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Pd1 I2 174.912(9) . . ?
P1 Pd1 I2 92.611(19) . . ?
P1 Pd1 I1 90.946(19) . . ?
N1 Pd1 I2 89.25(6) . . ?
N1 Pd1 I1 86.69(6) . . ?
N1 Pd1 P1 171.12(6) . . ?
C10 P1 Pd1 100.67(8) . . ?
C10 P1 C30 105.36(12) . . ?
C20 P1 Pd1 121.23(8) . . ?
C20 P1 C10 108.06(12) . . ?
C20 P1 C30 99.31(11) . . ?
C30 P1 Pd1 120.98(9) . . ?
C54 N1 Pd1 120.79(18) . . ?
C3AA N1 Pd1 119.30(18) . . ?
C3AA N1 C54 119.9(2) . . ?
C11 C10 P1 117.3(2) . . ?
C15 C10 P1 123.1(2) . . ?
C15 C10 C11 119.5(2) . . ?
C11 C12 C13 120.5(3) . . ?
C12 C11 C10 120.3(3) . . ?
C25 C20 P1 118.37(19) . . ?
C21 C20 P1 122.2(2) . . ?
C21 C20 C25 118.8(2) . . ?
C24 C25 C20 120.4(2) . . ?
C12 C13 C14 119.5(3) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 120.3(2) . . ?
C15 C14 C13 120.5(3) . . ?
C10 C15 C14 119.8(3) . . ?
C25 C24 C23 120.0(3) . . ?
C52 C51 C3AA 119.8(3) . . ?
C53 C52 C51 119.1(3) . . ?
C52 C53 C54 119.5(3) . . ?
C22 C23 C24 120.1(3) . . ?
N1 C54 C53 121.0(3) . . ?
N1 C54 C55 117.0(2) . . ?
C53 C54 C55 122.0(3) . . ?
N1 C3AA C51 120.6(3) . . ?
N1 C3AA C50 118.4(2) . . ?
C51 C3AA C50 121.0(3) . . ?
C31 C30 P1 120.0(2) . . ?
C31 C30 C35 118.8(2) . . ?
C35 C30 P1 121.11(19) . . ?
C30 C31 C32 121.0(3) . . ?
C30 C35 C40 125.3(2) . . ?
C34 C35 C30 118.8(2) . . ?
C34 C35 C40 115.9(2) . . ?
C45 C40 C35 121.4(2) . . ?
C45 C40 C41 119.1(3) . . ?
C41 C40 C35 119.4(2) . . ?
C40 C45 C44 120.2(3) . . ?
C41 C42 C43 120.1(3) . . ?
C42 C41 C40 120.4(3) . . ?
C32 C33 C34 118.9(3) . . ?
C33 C34 C35 121.9(3) . . ?
C33 C32 C31 120.5(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C43 C42 120.0(3) . . ?
Cl1 C60 Cl2 110.69(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1458011'
_audit_update_record             
;
2016-03-27 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 B I N P2 Pd, C5 H12'
_chemical_formula_sum            'C46 H45 B I N P2 Pd'
_chemical_formula_weight         917.88

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   8.8638(12)
_cell_length_b                   22.432(3)
_cell_length_c                   19.469(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.012(2)
_cell_angle_gamma                90
_cell_volume                     3861.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3746
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      21.62

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.398
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_process_details   'Sadabs Bruker'


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41131
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6885
_reflns_number_gt                5019
_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 APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0870P)²] 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         6885
_refine_ls_number_parameters     426
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1649
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_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 0.72973(7) 0.24276(2) 0.00018(3) 0.01876(18) Uani 1 1 d . . . . .
P1 P 0.6159(2) 0.15257(8) 0.00987(10) 0.0192(4) Uani 1 1 d . . . . .
P2 P 0.7932(2) 0.33279(8) -0.04442(10) 0.0194(4) Uani 1 1 d . . . . .
I1 I 0.80445(6) 0.26775(2) 0.13664(2) 0.02839(19) Uani 1 1 d . . . . .
B1 B 0.7153(10) 0.2214(4) -0.1102(4) 0.0174(18) Uani 1 1 d . . . . .
C1 C 0.4428(8) 0.1505(3) 0.0541(4) 0.0203(16) Uani 1 1 d . . . . .
C2 C 0.3810(9) 0.0968(4) 0.0772(4) 0.0304(19) Uani 1 1 d . . . . .
H2 H 0.4338 0.0605 0.0716 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2456(10) 0.0960(4) 0.1078(4) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.2070 0.0596 0.1243 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1656(10) 0.1488(4) 0.1144(5) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.0697 0.1488 0.1334 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2264(10) 0.1998(4) 0.0935(5) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.1716 0.2357 0.0986 0.048 Uiso 1 1 calc DR U . . .
C6 C 0.3638(9) 0.2029(4) 0.0651(4) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.4044 0.2404 0.0530 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7279(8) 0.0928(3) 0.0528(4) 0.0207(16) Uani 1 1 d . . . . .
C8 C 0.7816(9) 0.0444(3) 0.0178(4) 0.0260(18) Uani 1 1 d . . . . .
H8 H 0.7619 0.0412 -0.0307 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8653(9) 0.0001(4) 0.0543(5) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.9017 -0.0335 0.0307 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8949(9) 0.0055(4) 0.1261(4) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.9509 -0.0244 0.1513 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8419(9) 0.0546(4) 0.1595(4) 0.0301(19) Uani 1 1 d . . . . .
H11 H 0.8634 0.0586 0.2078 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7588(8) 0.0978(3) 0.1245(4) 0.0235(17) Uani 1 1 d . . . . .
H12 H 0.7221 0.1310 0.1485 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5709(8) 0.1249(3) -0.0763(4) 0.0210(17) Uani 1 1 d . . . . .
C14 C 0.6329(8) 0.1581(3) -0.1279(4) 0.0190(16) Uani 1 1 d . . . . .
C15 C 0.6206(9) 0.1348(3) -0.1932(4) 0.0261(18) Uani 1 1 d . . . . .
H15 H 0.6679 0.1555 -0.2284 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5434(9) 0.0828(4) -0.2107(4) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.5361 0.0688 -0.2569 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4757(10) 0.0512(4) -0.1582(4) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.4214 0.0154 -0.1687 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4890(9) 0.0724(3) -0.0920(4) 0.0270(18) Uani 1 1 d . . . . .
H18 H 0.4425 0.0515 -0.0567 0.032 Uiso 1 1 calc R U . . .
N1 N 0.8922(7) 0.2100(3) -0.1259(3) 0.0183(13) Uani 1 1 d . . . . .
C20 C 0.9844(9) 0.1789(3) -0.0813(4) 0.0296(19) Uani 1 1 d . . . . .
H20 H 0.9473 0.1655 -0.0393 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1305(9) 0.1658(3) -0.0948(4) 0.031(2) Uani 1 1 d . . . . .
H21 H 1.1929 0.1437 -0.0624 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1874(10) 0.1847(4) -0.1554(4) 0.032(2) Uani 1 1 d . . . . .
H22 H 1.2887 0.1763 -0.1652 0.039 Uiso 1 1 calc R U . . .
C23 C 1.0927(11) 0.2157(5) -0.2003(4) 0.046(3) Uani 1 1 d . . . . .
H23 H 1.1275 0.2286 -0.2428 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9468(10) 0.2284(4) -0.1848(4) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.8834 0.2508 -0.2166 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6500(8) 0.2778(3) -0.1523(4) 0.0177(16) Uani 1 1 d . . . . .
C26 C 0.6905(9) 0.3358(3) -0.1275(4) 0.0235(17) Uani 1 1 d . . . . .
C27 C 0.6436(10) 0.3873(3) -0.1619(4) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.6733 0.4251 -0.1437 0.037 Uiso 1 1 calc R U . . .
C28 C 0.5532(11) 0.3837(4) -0.2230(4) 0.037(2) Uani 1 1 d . . . . .
H28 H 0.5220 0.4190 -0.2470 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5090(10) 0.3284(4) -0.2487(4) 0.033(2) Uani 1 1 d . . . . .
H29 H 0.4463 0.3255 -0.2902 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5567(9) 0.2770(3) -0.2136(4) 0.0234(17) Uani 1 1 d . . . . .
H30 H 0.5245 0.2396 -0.2319 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7388(9) 0.3999(3) 0.0007(4) 0.0222(17) Uani 1 1 d . . . . .
C32 C 0.6206(9) 0.3961(3) 0.0429(4) 0.0258(18) Uani 1 1 d . . . . .
H32 H 0.5730 0.3588 0.0491 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5698(9) 0.4464(4) 0.0768(4) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.4869 0.4432 0.1050 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6402(10) 0.5006(4) 0.0692(5) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.6079 0.5348 0.0931 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7581(11) 0.5048(4) 0.0267(5) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.8062 0.5421 0.0207 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8066(10) 0.4546(3) -0.0075(4) 0.033(2) Uani 1 1 d . . . . .
H36 H 0.8874 0.4580 -0.0368 0.039 Uiso 1 1 calc R U . . .
C37A C 0.9906(8) 0.3443(5) -0.0516(5) 0.022(4) Uiso 0.5 1 d G . P A 1
C38A C 1.0887(11) 0.3407(5) 0.0071(4) 0.021(3) Uiso 0.5 1 d G . P A 1
H38A H 1.0495 0.3378 0.0512 0.025 Uiso 0.5 1 calc R U P A 1
C39A C 1.2441(10) 0.3414(5) 0.0014(4) 0.032(4) Uiso 0.5 1 d G . P A 1
H39A H 1.3112 0.3390 0.0416 0.038 Uiso 0.5 1 calc R U P A 1
C40A C 1.3014(8) 0.3457(5) -0.0631(5) 0.033(4) Uiso 0.5 1 d G . P A 1
H40A H 1.4077 0.3462 -0.0670 0.040 Uiso 0.5 1 calc R U P A 1
C41A C 1.2033(12) 0.3493(5) -0.1218(4) 0.038(4) Uiso 0.5 1 d G . P A 1
H41A H 1.2425 0.3523 -0.1659 0.045 Uiso 0.5 1 calc R U P A 1
C42A C 1.0479(11) 0.3486(5) -0.1161(4) 0.025(4) Uiso 0.5 1 d G . P A 1
H42A H 0.9808 0.3511 -0.1562 0.031 Uiso 0.5 1 calc R U P A 1
C37B C 0.9894(8) 0.3459(5) -0.0707(5) 0.016(4) Uiso 0.5 1 d G . P A 2
C38B C 1.1064(11) 0.3214(4) -0.0286(4) 0.027(4) Uiso 0.5 1 d G . P A 2
H38B H 1.0853 0.3025 0.0134 0.033 Uiso 0.5 1 calc R U P A 2
C39B C 1.2542(9) 0.3244(5) -0.0479(5) 0.033(4) Uiso 0.5 1 d G . P A 2
H39B H 1.3342 0.3076 -0.0191 0.040 Uiso 0.5 1 calc R U P A 2
C40B C 1.2851(8) 0.3520(5) -0.1092(5) 0.028(4) Uiso 0.5 1 d G . P A 2
H40B H 1.3862 0.3540 -0.1224 0.034 Uiso 0.5 1 calc R U P A 2
C41B C 1.1681(11) 0.3765(5) -0.1514(4) 0.036(4) Uiso 0.5 1 d G . P A 2
H41B H 1.1892 0.3954 -0.1933 0.043 Uiso 0.5 1 calc R U P A 2
C42B C 1.0203(10) 0.3735(5) -0.1321(5) 0.027(4) Uiso 0.5 1 d G . P A 2
H42B H 0.9403 0.3903 -0.1609 0.033 Uiso 0.5 1 calc R U P A 2
C43A C -0.1236(16) 0.4896(7) 0.2187(8) 0.0237(17) Uiso 0.5 1 d D U P B 1
H43D H -0.1995 0.5036 0.1834 0.035 Uiso 0.5 1 calc R U P B 1
H43E H -0.1010 0.5213 0.2524 0.035 Uiso 0.5 1 calc R U P B 1
H43F H -0.1627 0.4547 0.2420 0.035 Uiso 0.5 1 calc R U P B 1
C44A C 0.0250(15) 0.4720(6) 0.1839(7) 0.0237(17) Uiso 0.5 1 d D U P B 1
H44C H -0.0201 0.4609 0.1377 0.028 Uiso 0.5 1 calc R U P B 1
H44D H 0.0666 0.5124 0.1773 0.028 Uiso 0.5 1 calc R U P B 1
C45A C 0.1552(18) 0.4400(7) 0.1840(9) 0.0237(17) Uiso 0.5 1 d D U P B 1
H45A H 0.2351 0.4667 0.1685 0.028 Uiso 0.5 1 calc R U P B 1
H45B H 0.1850 0.4288 0.2322 0.028 Uiso 0.5 1 calc R U P B 1
C46A C 0.1547(16) 0.3916(6) 0.1466(7) 0.0237(17) Uiso 0.5 1 d D U P B 1
H46A H 0.1389 0.4037 0.0977 0.028 Uiso 0.5 1 calc R U P B 1
H46B H 0.0658 0.3676 0.1576 0.028 Uiso 0.5 1 calc R U P B 1
C47A C 0.2988(16) 0.3492(6) 0.1536(9) 0.0237(17) Uiso 0.5 1 d D U P B 1
H47A H 0.3845 0.3691 0.1341 0.035 Uiso 0.5 1 calc R U P B 1
H47B H 0.2763 0.3120 0.1286 0.035 Uiso 0.5 1 calc DR U P B 1
H47C H 0.3245 0.3404 0.2023 0.035 Uiso 0.5 1 calc R U P B 1
C43B C -0.1165(16) 0.4619(6) 0.2214(7) 0.0139(14) Uiso 0.5 1 d D U P C 2
H43A H -0.0639 0.4507 0.2655 0.021 Uiso 0.5 1 calc R U P C 2
H43B H -0.2225 0.4495 0.2209 0.021 Uiso 0.5 1 calc R U P C 2
H43C H -0.1114 0.5053 0.2156 0.021 Uiso 0.5 1 calc R U P C 2
C44B C -0.0443(12) 0.4325(6) 0.1652(6) 0.0139(14) Uiso 0.5 1 d D U P C 2
H44A H -0.0917 0.4444 0.1197 0.017 Uiso 0.5 1 calc R U P C 2
H44B H -0.0473 0.3886 0.1696 0.017 Uiso 0.5 1 calc R U P C 2
C45B C 0.1275(15) 0.4581(6) 0.1772(8) 0.0139(14) Uiso 0.5 1 d D U P C 2
H45C H 0.1573 0.4814 0.1372 0.017 Uiso 0.5 1 calc R U P C 2
H45D H 0.1407 0.4828 0.2193 0.017 Uiso 0.5 1 calc R U P C 2
C46B C 0.1869(14) 0.4181(6) 0.1825(7) 0.0139(14) Uiso 0.5 1 d D U P C 2
H45E H 0.1305 0.3994 0.2190 0.017 Uiso 0.5 1 calc R U P C 2
H45F H 0.2806 0.4330 0.2073 0.017 Uiso 0.5 1 calc R U P C 2
C47B C 0.2532(16) 0.3593(6) 0.1498(8) 0.0139(14) Uiso 0.5 1 d D U P C 2
H47D H 0.1982 0.3244 0.1652 0.021 Uiso 0.5 1 calc R U P C 2
H47E H 0.3607 0.3554 0.1646 0.021 Uiso 0.5 1 calc R U P C 2
H47F H 0.2414 0.3618 0.0995 0.021 Uiso 0.5 1 calc R 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 B1 2.196(8) . ?
Pd1 P1 2.2746(19) . ?
Pd1 P2 2.2839(19) . ?
Pd1 I1 2.7506(8) . ?
P1 C13 1.807(7) . ?
P1 C1 1.812(7) . ?
P1 C7 1.834(7) . ?
P2 C37A 1.784(8) . ?
P2 C26 1.800(8) . ?
P2 C31 1.825(7) . ?
P2 C37B 1.870(7) . ?
B1 C25 1.593(11) . ?
B1 C14 1.624(10) . ?
B1 N1 1.639(10) . ?
C1 C6 1.391(10) . ?
C1 C2 1.411(10) . ?
C2 C3 1.377(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.338(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.383(10) . ?
C7 C12 1.408(10) . ?
C8 C9 1.404(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(10) . ?
C13 C18 1.406(10) . ?
C14 C15 1.371(10) . ?
C15 C16 1.381(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N1 C24 1.340(9) . ?
N1 C20 1.346(9) . ?
C20 C21 1.371(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.360(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.403(10) . ?
C25 C26 1.426(10) . ?
C26 C27 1.384(10) . ?
C27 C28 1.390(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.379(10) . ?
C31 C36 1.380(10) . ?
C32 C33 1.396(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
C43A C44A 1.573(14) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C45A 1.359(14) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.307(15) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.591(14) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C43B C44B 1.464(14) . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C44B C45B 1.628(14) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C45B C46B 1.042(13) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.594(14) . ?
C46B H45E 0.9900 . ?
C46B H45F 0.9900 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?

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
B1 Pd1 P1 83.8(2) . . ?
B1 Pd1 P2 79.6(2) . . ?
P1 Pd1 P2 160.13(8) . . ?
B1 Pd1 I1 169.4(2) . . ?
P1 Pd1 I1 100.33(5) . . ?
P2 Pd1 I1 97.93(5) . . ?
C13 P1 C1 107.1(3) . . ?
C13 P1 C7 104.4(3) . . ?
C1 P1 C7 102.4(3) . . ?
C13 P1 Pd1 107.4(2) . . ?
C1 P1 Pd1 117.2(2) . . ?
C7 P1 Pd1 117.3(2) . . ?
C37A P2 C26 111.2(4) . . ?
C37A P2 C31 102.2(4) . . ?
C26 P2 C31 105.5(4) . . ?
C26 P2 C37B 99.8(4) . . ?
C31 P2 C37B 106.5(4) . . ?
C37A P2 Pd1 115.3(4) . . ?
C26 P2 Pd1 104.6(3) . . ?
C31 P2 Pd1 117.8(2) . . ?
C37B P2 Pd1 120.1(3) . . ?
C25 B1 C14 116.3(7) . . ?
C25 B1 N1 110.2(6) . . ?
C14 B1 N1 104.2(5) . . ?
C25 B1 Pd1 109.0(5) . . ?
C14 B1 Pd1 113.2(5) . . ?
N1 B1 Pd1 103.0(5) . . ?
C6 C1 C2 117.5(7) . . ?
C6 C1 P1 120.2(6) . . ?
C2 C1 P1 122.2(6) . . ?
C3 C2 C1 121.2(8) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.7(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 123.6(9) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 119.2(8) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C8 C7 C12 120.0(7) . . ?
C8 C7 P1 122.9(6) . . ?
C12 C7 P1 117.1(6) . . ?
C7 C8 C9 119.6(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 120.9(7) . . ?
C14 C13 P1 114.4(5) . . ?
C18 C13 P1 124.6(6) . . ?
C15 C14 C13 117.0(7) . . ?
C15 C14 B1 122.4(7) . . ?
C13 C14 B1 120.5(6) . . ?
C14 C15 C16 123.8(8) . . ?
C14 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 118.2(8) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 N1 C20 118.2(7) . . ?
C24 N1 B1 121.3(6) . . ?
C20 N1 B1 120.4(6) . . ?
N1 C20 C21 121.7(7) . . ?
N1 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 120.4(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 117.4(8) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 120.7(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
N1 C24 C23 121.6(8) . . ?
N1 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C30 C25 C26 114.7(7) . . ?
C30 C25 B1 126.9(7) . . ?
C26 C25 B1 118.4(7) . . ?
C27 C26 C25 122.5(7) . . ?
C27 C26 P2 125.6(6) . . ?
C25 C26 P2 111.7(5) . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.7(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 123.4(7) . . ?
C29 C30 H30 118.3 . . ?
C25 C30 H30 118.3 . . ?
C32 C31 C36 118.6(7) . . ?
C32 C31 P2 118.3(6) . . ?
C36 C31 P2 123.1(6) . . ?
C31 C32 C33 121.0(7) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.4(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.3(8) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.8(8) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A P2 119.2(6) . . ?
C42A C37A P2 120.2(6) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C37A C42A H42A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B P2 116.5(6) . . ?
C42B C37B P2 123.2(6) . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C38B C39B C40B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
C41B C42B C37B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C37B C42B H42B 120.0 . . ?
C44A C43A H43D 109.5 . . ?
C44A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C44A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45A C44A C43A 150.3(15) . . ?
C45A C44A H44C 99.1 . . ?
C43A C44A H44C 99.1 . . ?
C45A C44A H44D 99.1 . . ?
C43A C44A H44D 99.1 . . ?
H44C C44A H44D 104.0 . . ?
C46A C45A C44A 117.9(14) . . ?
C46A C45A H45A 107.8 . . ?
C44A C45A H45A 107.8 . . ?
C46A C45A H45B 107.8 . . ?
C44A C45A H45B 107.8 . . ?
H45A C45A H45B 107.2 . . ?
C45A C46A C47A 118.6(13) . . ?
C45A C46A H46A 107.7 . . ?
C47A C46A H46A 107.7 . . ?
C45A C46A H46B 107.7 . . ?
C47A C46A H46B 107.7 . . ?
H46A C46A H46B 107.1 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C44B C43B H43A 109.5 . . ?
C44B C43B H43B 109.5 . . ?
H43A C43B H43B 109.5 . . ?
C44B C43B H43C 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C43B C44B C45B 100.8(10) . . ?
C43B C44B H44A 111.6 . . ?
C45B C44B H44A 111.6 . . ?
C43B C44B H44B 111.6 . . ?
C45B C44B H44B 111.6 . . ?
H44A C44B H44B 109.4 . . ?
C46B C45B C44B 99.9(11) . . ?
C46B C45B H45C 111.8 . . ?
C44B C45B H45C 111.8 . . ?
C46B C45B H45D 111.8 . . ?
C44B C45B H45D 111.8 . . ?
H45C C45B H45D 109.5 . . ?
C45B C46B C47B 150.6(15) . . ?
C45B C46B H45E 99.0 . . ?
C47B C46B H45E 99.0 . . ?
C45B C46B H45F 99.0 . . ?
C47B C46B H45F 99.0 . . ?
H45E C46B H45F 103.9 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P1 C1 C6 -104.3(7) . . . . ?
C7 P1 C1 C6 146.2(6) . . . . ?
Pd1 P1 C1 C6 16.4(7) . . . . ?
C13 P1 C1 C2 74.2(7) . . . . ?
C7 P1 C1 C2 -35.3(7) . . . . ?
Pd1 P1 C1 C2 -165.1(5) . . . . ?
C6 C1 C2 C3 1.7(12) . . . . ?
P1 C1 C2 C3 -176.9(6) . . . . ?
C1 C2 C3 C4 1.9(13) . . . . ?
C2 C3 C4 C5 -3.0(14) . . . . ?
C3 C4 C5 C6 0.6(15) . . . . ?
C4 C5 C6 C1 3.0(14) . . . . ?
C2 C1 C6 C5 -4.0(12) . . . . ?
P1 C1 C6 C5 174.6(6) . . . . ?
C13 P1 C7 C8 10.1(7) . . . . ?
C1 P1 C7 C8 121.6(6) . . . . ?
Pd1 P1 C7 C8 -108.6(6) . . . . ?
C13 P1 C7 C12 -170.0(5) . . . . ?
C1 P1 C7 C12 -58.5(6) . . . . ?
Pd1 P1 C7 C12 71.3(6) . . . . ?
C12 C7 C8 C9 0.8(11) . . . . ?
P1 C7 C8 C9 -179.3(6) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C9 C10 C11 C12 1.1(12) . . . . ?
C10 C11 C12 C7 -0.9(12) . . . . ?
C8 C7 C12 C11 -0.1(11) . . . . ?
P1 C7 C12 C11 180.0(6) . . . . ?
C1 P1 C13 C14 135.8(6) . . . . ?
C7 P1 C13 C14 -116.1(6) . . . . ?
Pd1 P1 C13 C14 9.1(6) . . . . ?
C1 P1 C13 C18 -48.1(8) . . . . ?
C7 P1 C13 C18 60.0(7) . . . . ?
Pd1 P1 C13 C18 -174.8(6) . . . . ?
C18 C13 C14 C15 -5.1(11) . . . . ?
P1 C13 C14 C15 171.2(6) . . . . ?
C18 C13 C14 B1 174.9(7) . . . . ?
P1 C13 C14 B1 -8.9(9) . . . . ?
C25 B1 C14 C15 56.8(10) . . . . ?
N1 B1 C14 C15 -64.8(9) . . . . ?
Pd1 B1 C14 C15 -175.9(6) . . . . ?
C25 B1 C14 C13 -123.1(7) . . . . ?
N1 B1 C14 C13 115.3(7) . . . . ?
Pd1 B1 C14 C13 4.1(9) . . . . ?
C13 C14 C15 C16 4.0(12) . . . . ?
B1 C14 C15 C16 -175.9(7) . . . . ?
C14 C15 C16 C17 -1.4(13) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C16 C17 C18 C13 -0.8(13) . . . . ?
C14 C13 C18 C17 3.6(12) . . . . ?
P1 C13 C18 C17 -172.2(6) . . . . ?
C25 B1 N1 C24 -25.5(9) . . . . ?
C14 B1 N1 C24 100.0(8) . . . . ?
Pd1 B1 N1 C24 -141.6(6) . . . . ?
C25 B1 N1 C20 158.3(7) . . . . ?
C14 B1 N1 C20 -76.3(8) . . . . ?
Pd1 B1 N1 C20 42.1(7) . . . . ?
C24 N1 C20 C21 0.0(12) . . . . ?
B1 N1 C20 C21 176.3(7) . . . . ?
N1 C20 C21 C22 0.1(13) . . . . ?
C20 C21 C22 C23 -0.7(13) . . . . ?
C21 C22 C23 C24 1.2(15) . . . . ?
C20 N1 C24 C23 0.6(13) . . . . ?
B1 N1 C24 C23 -175.7(8) . . . . ?
C22 C23 C24 N1 -1.2(15) . . . . ?
C14 B1 C25 C30 -17.0(10) . . . . ?
N1 B1 C25 C30 101.3(8) . . . . ?
Pd1 B1 C25 C30 -146.3(6) . . . . ?
C14 B1 C25 C26 164.3(6) . . . . ?
N1 B1 C25 C26 -77.4(8) . . . . ?
Pd1 B1 C25 C26 35.0(8) . . . . ?
C30 C25 C26 C27 -1.2(11) . . . . ?
B1 C25 C26 C27 177.6(7) . . . . ?
C30 C25 C26 P2 173.9(5) . . . . ?
B1 C25 C26 P2 -7.2(8) . . . . ?
C37A P2 C26 C27 -81.9(8) . . . . ?
C31 P2 C26 C27 28.1(8) . . . . ?
C37B P2 C26 C27 -82.1(8) . . . . ?
Pd1 P2 C26 C27 153.0(7) . . . . ?
C37A P2 C26 C25 103.1(6) . . . . ?
C31 P2 C26 C25 -146.8(5) . . . . ?
C37B P2 C26 C25 102.9(6) . . . . ?
Pd1 P2 C26 C25 -21.9(6) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
P2 C26 C27 C28 -174.2(7) . . . . ?
C26 C27 C28 C29 0.8(13) . . . . ?
C27 C28 C29 C30 -0.7(13) . . . . ?
C28 C29 C30 C25 -0.4(13) . . . . ?
C26 C25 C30 C29 1.3(11) . . . . ?
B1 C25 C30 C29 -177.4(7) . . . . ?
C37A P2 C31 C32 -150.0(7) . . . . ?
C26 P2 C31 C32 93.6(7) . . . . ?
C37B P2 C31 C32 -161.0(7) . . . . ?
Pd1 P2 C31 C32 -22.6(7) . . . . ?
C37A P2 C31 C36 32.4(8) . . . . ?
C26 P2 C31 C36 -83.9(8) . . . . ?
C37B P2 C31 C36 21.5(8) . . . . ?
Pd1 P2 C31 C36 159.9(6) . . . . ?
C36 C31 C32 C33 0.1(12) . . . . ?
P2 C31 C32 C33 -177.5(6) . . . . ?
C31 C32 C33 C34 -1.3(13) . . . . ?
C32 C33 C34 C35 1.6(14) . . . . ?
C33 C34 C35 C36 -0.8(15) . . . . ?
C32 C31 C36 C35 0.7(13) . . . . ?
P2 C31 C36 C35 178.2(7) . . . . ?
C34 C35 C36 C31 -0.3(15) . . . . ?
C26 P2 C37A C38A -177.0(5) . . . . ?
C31 P2 C37A C38A 70.8(6) . . . . ?
C37B P2 C37A C38A -176(3) . . . . ?
Pd1 P2 C37A C38A -58.2(6) . . . . ?
C26 P2 C37A C42A -5.8(7) . . . . ?
C31 P2 C37A C42A -118.0(6) . . . . ?
C37B P2 C37A C42A -5(2) . . . . ?
Pd1 P2 C37A C42A 113.0(5) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
P2 C37A C38A C39A 171.2(8) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
P2 C37A C42A C41A -171.2(8) . . . . ?
C37A P2 C37B C38B 29(2) . . . . ?
C26 P2 C37B C38B -152.0(5) . . . . ?
C31 P2 C37B C38B 98.6(6) . . . . ?
Pd1 P2 C37B C38B -38.6(7) . . . . ?
C37A P2 C37B C42B -157(3) . . . . ?
C26 P2 C37B C42B 22.0(7) . . . . ?
C31 P2 C37B C42B -87.5(6) . . . . ?
Pd1 P2 C37B C42B 135.3(5) . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
P2 C37B C38B C39B 174.1(8) . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
P2 C37B C42B C41B -173.7(8) . . . . ?
C43A C44A C45A C46A 99(3) . . . . ?
C44A C45A C46A C47A -172.2(15) . . . . ?
C43B C44B C45B C46B 123.0(14) . . . . ?
C44B C45B C46B C47B 74(3) . . . . ?

_refine_diff_density_max         3.101
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.161

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_met183_fdd2
_database_code_depnum_ccdc_archive 'CCDC 1458013'
_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 B I P2 Pd'
_chemical_formula_sum            'C36 H28 B I P2 Pd'
_chemical_formula_weight         766.63

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   18.4700(18)
_cell_length_b                   31.893(3)
_cell_length_c                   10.3482(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6095.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8573
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.81

_exptl_crystal_description       'triangular fragment'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.752
_shelx_estimated_absorpt_T_min   0.5524
_shelx_estimated_absorpt_T_max   1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014)'
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16816
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         29.954
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             4176
_reflns_number_gt                3806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.919
_reflns_Friedel_fraction_full    0.922

_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       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_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)+(0.0106P)²] 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_abs_structure_details 
;
 Flack x determined using 1608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4176
_refine_ls_number_parameters     187
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.75141(3) 0.01009(11) Uani 1 2 d S T P . .
I1 I 0.0000 0.0000 1.01400(3) 0.02222(13) Uani 1 2 d S T P . .
P1 P 0.07345(5) 0.05729(3) 0.71952(11) 0.01059(18) Uani 1 1 d . . . . .
C20 C 0.0630(2) 0.10448(13) 0.8171(4) 0.0117(7) Uani 1 1 d . . . . .
C10 C 0.05692(19) 0.07280(12) 0.5537(4) 0.0111(7) Uani 1 1 d . . . . .
C30 C 0.17018(19) 0.04620(11) 0.7258(4) 0.0127(7) Uani 1 1 d . . . . .
C35 C 0.2077(2) 0.03602(14) 0.6133(4) 0.0153(9) Uani 1 1 d . . . . .
H35 H 0.1839 0.0371 0.5320 0.018 Uiso 1 1 calc R U . . .
C34 C 0.2809(2) 0.02416(14) 0.6206(6) 0.0187(9) Uani 1 1 d . . . . .
H34 H 0.3065 0.0169 0.5442 0.022 Uiso 1 1 calc R U . . .
C31 C 0.2060(2) 0.04523(14) 0.8447(4) 0.0170(9) Uani 1 1 d . . . . .
H31 H 0.1806 0.0520 0.9217 0.020 Uiso 1 1 calc R U . . .
C32 C 0.2792(2) 0.03428(15) 0.8505(5) 0.0203(9) Uani 1 1 d . . . . .
H32 H 0.3039 0.0346 0.9311 0.024 Uiso 1 1 calc R U . . .
C33 C 0.3157(2) 0.02302(13) 0.7389(5) 0.0200(9) Uani 1 1 d . . . . .
H33 H 0.3649 0.0145 0.7437 0.024 Uiso 1 1 calc R U . . .
C14 C 0.0629(2) 0.11868(14) 0.3701(5) 0.0180(9) Uani 1 1 d . . . . .
H14 H 0.0776 0.1444 0.3318 0.022 Uiso 1 1 calc R U . . .
C15 C 0.0789(2) 0.11076(13) 0.4989(4) 0.0155(8) Uani 1 1 d . . . . .
H15 H 0.1045 0.1309 0.5490 0.019 Uiso 1 1 calc R U . . .
C11 C 0.0204(2) 0.04190(13) 0.4813(4) 0.0139(8) Uani 1 1 d . . . . .
C12 C 0.0050(2) 0.05150(15) 0.3513(4) 0.0171(10) Uani 1 1 d . . . . .
H12 H -0.0200 0.0316 0.2997 0.020 Uiso 1 1 calc R U . . .
C13 C 0.0258(2) 0.08946(14) 0.2974(4) 0.0185(9) Uani 1 1 d . . . . .
H13 H 0.0145 0.0954 0.2097 0.022 Uiso 1 1 calc R U . . .
C21 C -0.0029(2) 0.11141(12) 0.8792(8) 0.0172(7) Uani 1 1 d . . . . .
H21 H -0.0407 0.0914 0.8716 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1182(2) 0.13410(14) 0.8288(4) 0.0146(8) Uani 1 1 d . . . . .
H25 H 0.1632 0.1297 0.7864 0.018 Uiso 1 1 calc R U . . .
C23 C 0.0427(2) 0.17678(13) 0.9653(4) 0.0178(8) Uani 1 1 d . . . . .
H23 H 0.0361 0.2011 1.0170 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1076(2) 0.17007(13) 0.9025(4) 0.0169(8) Uani 1 1 d . . . . .
H24 H 0.1453 0.1902 0.9096 0.020 Uiso 1 1 calc R U . . .
C22 C -0.0137(2) 0.14750(14) 0.9524(5) 0.0204(9) Uani 1 1 d . . . . .
H22 H -0.0590 0.1523 0.9935 0.024 Uiso 1 1 calc R U . . .
B1 B 0.0000 0.0000 0.5520(7) 0.0120(12) Uani 1 2 d S T P . .


_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 B1 2.064(7) . ?
Pd1 P1 2.2994(10) . ?
Pd1 P1 2.2995(10) 2 ?
Pd1 I1 2.7173(5) . ?
P1 C10 1.811(4) . ?
P1 C30 1.822(4) . ?
P1 C20 1.823(4) . ?
C20 C21 1.394(6) . ?
C20 C25 1.396(5) . ?
C10 C15 1.398(6) . ?
C10 C11 1.409(6) . ?
C30 C35 1.394(6) . ?
C30 C31 1.397(6) . ?
C35 C34 1.406(6) . ?
C34 C33 1.383(7) . ?
C31 C32 1.397(6) . ?
C32 C33 1.385(7) . ?
C14 C13 1.380(6) . ?
C14 C15 1.388(6) . ?
C11 C12 1.409(6) . ?
C11 B1 1.569(5) . ?
C12 C13 1.387(6) . ?
C21 C22 1.392(7) . ?
C25 C24 1.391(6) . ?
C23 C24 1.381(6) . ?
C23 C22 1.405(6) . ?
B1 C11 1.569(5) 2 ?

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
B1 Pd1 P1 81.75(3) . . ?
B1 Pd1 P1 81.75(3) . 2 ?
P1 Pd1 P1 163.50(6) . 2 ?
B1 Pd1 I1 180.0 . . ?
P1 Pd1 I1 98.25(3) . . ?
P1 Pd1 I1 98.25(3) 2 . ?
C10 P1 C30 104.61(18) . . ?
C10 P1 C20 106.34(18) . . ?
C30 P1 C20 104.14(18) . . ?
C10 P1 Pd1 104.69(13) . . ?
C30 P1 Pd1 114.78(12) . . ?
C20 P1 Pd1 120.92(13) . . ?
C21 C20 C25 119.4(4) . . ?
C21 C20 P1 118.6(3) . . ?
C25 C20 P1 121.9(3) . . ?
C15 C10 C11 121.9(4) . . ?
C15 C10 P1 124.9(3) . . ?
C11 C10 P1 113.1(3) . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 P1 120.2(3) . . ?
C31 C30 P1 120.0(3) . . ?
C30 C35 C34 119.8(4) . . ?
C33 C34 C35 120.1(4) . . ?
C30 C31 C32 120.1(4) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 120.3(4) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C10 119.1(4) . . ?
C12 C11 C10 116.9(4) . . ?
C12 C11 B1 125.6(4) . . ?
C10 C11 B1 117.6(4) . . ?
C13 C12 C11 121.2(4) . . ?
C14 C13 C12 120.5(4) . . ?
C22 C21 C20 120.5(4) . . ?
C24 C25 C20 120.1(4) . . ?
C24 C23 C22 119.7(4) . . ?
C23 C24 C25 120.5(4) . . ?
C21 C22 C23 119.7(4) . . ?
C11 B1 C11 124.5(6) 2 . ?
C11 B1 Pd1 117.8(3) 2 . ?
C11 B1 Pd1 117.8(3) . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_n16_a48sad
_database_code_depnum_ccdc_archive 'CCDC 1459014'
_audit_update_record             
;
2016-03-27 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_audit_creation_date             2016-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled Feb 16 2016 13:09:46 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H37 B I N O2 P2 Pd, 3(C6 H6)'
_chemical_formula_sum            'C66 H55 B I N O2 P2 Pd'
_chemical_formula_weight         1200.16
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.188(3)
_cell_length_b                   20.733(4)
_cell_length_c                   18.380(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.077(4)
_cell_angle_gamma                90
_cell_volume                     5469.8(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2904
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1965 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.7440.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.05 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49698
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.536
_diffrn_reflns_theta_min         1.529
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           600.0
_diffrn_source_power             30.0
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8219
_reflns_number_total             11278
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.00085(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C71(H71), C72(H72),
  C73(H73), C74(H74), C75(H75), C81(H81), C82(H82), C84(H84), C85(H85),
 C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
I1 I 0.29174(2) 0.72902(2) 0.64337(2) 0.01864(9) Uani 1 1 d . . . . .
Pd1 Pd 0.34552(2) 0.82383(2) 0.74679(2) 0.01412(9) Uani 1 1 d . . . . .
P1 P 0.19259(7) 0.87020(5) 0.69982(6) 0.0150(2) Uani 1 1 d . . . . .
P2 P 0.40965(7) 0.89472(5) 0.84401(6) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.7688(2) 0.73178(17) 0.7184(2) 0.0437(9) Uani 1 1 d . . . . .
O2 O 0.7941(2) 0.69740(17) 0.8344(2) 0.0385(9) Uani 1 1 d . . . . .
N1 N 0.7450(3) 0.72401(18) 0.7755(2) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.1167(3) 0.81046(18) 0.7209(2) 0.0161(9) Uani 1 1 d . . . . .
C11 C 0.0230(3) 0.80073(19) 0.6771(2) 0.0200(9) Uani 1 1 d . . . . .
H11 H -0.0038 0.8252 0.6315 0.024 Uiso 1 1 calc R . . . .
C12 C -0.0311(3) 0.7560(2) 0.6991(2) 0.0214(10) Uani 1 1 d . . . . .
H12 H -0.0947 0.7502 0.6693 0.026 Uiso 1 1 calc R . . . .
C13 C 0.0085(3) 0.7199(2) 0.7649(2) 0.0223(10) Uani 1 1 d . . . . .
H13 H -0.0280 0.6892 0.7807 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1011(3) 0.72864(18) 0.8078(2) 0.0196(9) Uani 1 1 d . . . . .
H14 H 0.1273 0.7030 0.8525 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1579(3) 0.77391(18) 0.7879(2) 0.0167(9) Uani 1 1 d . . . . .
C20 C 0.3210(3) 0.72569(19) 0.8834(2) 0.0186(9) Uani 1 1 d . . . . .
C21 C 0.3126(3) 0.66823(18) 0.8405(2) 0.0188(9) Uani 1 1 d . . . . .
H21 H 0.2707 0.6669 0.7892 0.023 Uiso 1 1 calc R . . . .
C22 C 0.3644(3) 0.61344(19) 0.8715(3) 0.0218(10) Uani 1 1 d . . . . .
H22 H 0.3585 0.5756 0.8411 0.026 Uiso 1 1 calc R . . . .
C23 C 0.4243(3) 0.6143(2) 0.9465(3) 0.0263(10) Uani 1 1 d . . . . .
H23 H 0.4596 0.5770 0.9679 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4326(3) 0.6695(2) 0.9903(2) 0.0246(10) Uani 1 1 d . . . . .
H24 H 0.4740 0.6699 1.0418 0.030 Uiso 1 1 calc R . . . .
C25 C 0.3810(3) 0.72460(19) 0.9596(2) 0.0203(9) Uani 1 1 d . . . . .
H25 H 0.3868 0.7619 0.9909 0.024 Uiso 1 1 calc R . . . .
C30 C 0.3280(3) 0.90466(18) 0.8968(2) 0.0145(8) Uani 1 1 d . . . . .
C31 C 0.3255(3) 0.96104(19) 0.9384(2) 0.0188(9) Uani 1 1 d . . . . .
H31 H 0.3625 0.9972 0.9353 0.023 Uiso 1 1 calc R . . . .
C32 C 0.2689(3) 0.9636(2) 0.9841(2) 0.0216(10) Uani 1 1 d . . . . .
H32 H 0.2662 1.0018 1.0118 0.026 Uiso 1 1 calc R . . . .
C33 C 0.2158(3) 0.9100(2) 0.9893(2) 0.0217(10) Uani 1 1 d . . . . .
H33 H 0.1793 0.9109 1.0225 0.026 Uiso 1 1 calc R . . . .
C34 C 0.2162(3) 0.8557(2) 0.9462(2) 0.0193(9) Uani 1 1 d . . . . .
H34 H 0.1779 0.8202 0.9489 0.023 Uiso 1 1 calc R . . . .
C35 C 0.2718(3) 0.85124(18) 0.8981(2) 0.0151(9) Uani 1 1 d . . . . .
C40 C 0.5193(3) 0.87629(18) 0.9200(2) 0.0169(9) Uani 1 1 d . . . . .
C41 C 0.5230(3) 0.86143(19) 0.9950(2) 0.0217(10) Uani 1 1 d . . . . .
H41 H 0.4671 0.8600 1.0075 0.026 Uiso 1 1 calc R . . . .
C42 C 0.6079(3) 0.8487(2) 1.0517(3) 0.0272(11) Uani 1 1 d . . . . .
H42 H 0.6094 0.8390 1.1026 0.033 Uiso 1 1 calc R . . . .
C43 C 0.6901(3) 0.8501(2) 1.0345(3) 0.0289(11) Uani 1 1 d . . . . .
H43 H 0.7479 0.8411 1.0732 0.035 Uiso 1 1 calc R . . . .
C44 C 0.6870(3) 0.8649(2) 0.9601(3) 0.0262(11) Uani 1 1 d . . . . .
H44 H 0.7431 0.8664 0.9479 0.031 Uiso 1 1 calc R . . . .
C45 C 0.6030(3) 0.87726(19) 0.9037(3) 0.0213(9) Uani 1 1 d . . . . .
H45 H 0.6020 0.8866 0.8529 0.026 Uiso 1 1 calc R . . . .
C50 C 0.4393(3) 0.97156(18) 0.8095(2) 0.0185(9) Uani 1 1 d . . . . .
C51 C 0.4929(3) 1.01757(19) 0.8605(3) 0.0203(9) Uani 1 1 d . . . . .
H51 H 0.5101 1.0104 0.9144 0.024 Uiso 1 1 calc R . . . .
C52 C 0.5211(3) 1.07368(19) 0.8331(3) 0.0229(10) Uani 1 1 d . . . . .
H52 H 0.5569 1.1051 0.8681 0.027 Uiso 1 1 calc R . . . .
C53 C 0.4969(3) 1.0834(2) 0.7548(3) 0.0267(11) Uani 1 1 d . . . . .
H53 H 0.5169 1.1215 0.7360 0.032 Uiso 1 1 calc R . . . .
C54 C 0.4440(3) 1.0386(2) 0.7030(3) 0.0285(11) Uani 1 1 d . . . . .
H54 H 0.4270 1.0461 0.6492 0.034 Uiso 1 1 calc R . . . .
C55 C 0.4158(3) 0.9824(2) 0.7304(3) 0.0221(10) Uani 1 1 d . . . . .
H55 H 0.3804 0.9511 0.6951 0.026 Uiso 1 1 calc R . . . .
C60 C 0.1587(3) 0.94479(19) 0.7370(2) 0.0177(9) Uani 1 1 d . . . . .
C61 C 0.1080(3) 0.94340(19) 0.7883(2) 0.0200(9) Uani 1 1 d . . . . .
H61 H 0.0872 0.9034 0.8019 0.024 Uiso 1 1 calc R . . . .
C62 C 0.0880(3) 1.0006(2) 0.8192(3) 0.0256(10) Uani 1 1 d . . . . .
H62 H 0.0543 0.9994 0.8545 0.031 Uiso 1 1 calc R . . . .
C63 C 0.1166(3) 1.0588(2) 0.7992(3) 0.0320(12) Uani 1 1 d . . . . .
H63 H 0.1033 1.0976 0.8211 0.038 Uiso 1 1 calc R . . . .
C64 C 0.1651(3) 1.0611(2) 0.7469(3) 0.0322(12) Uani 1 1 d . . . . .
H64 H 0.1833 1.1014 0.7319 0.039 Uiso 1 1 calc R . . . .
C65 C 0.1868(3) 1.0042(2) 0.7164(3) 0.0250(10) Uani 1 1 d . . . . .
H65 H 0.2209 1.0058 0.6813 0.030 Uiso 1 1 calc R . . . .
C70 C 0.1543(3) 0.88828(18) 0.5962(2) 0.0173(9) Uani 1 1 d . . . . .
C71 C 0.0650(3) 0.91307(18) 0.5583(2) 0.0187(9) Uani 1 1 d . . . . .
H71 H 0.0241 0.9221 0.5865 0.022 Uiso 1 1 calc R . . . .
C72 C 0.0363(3) 0.92440(19) 0.4794(2) 0.0225(10) Uani 1 1 d . . . . .
H72 H -0.0248 0.9400 0.4537 0.027 Uiso 1 1 calc R . . . .
C73 C 0.0967(3) 0.91293(19) 0.4381(2) 0.0227(10) Uani 1 1 d . . . . .
H73 H 0.0764 0.9197 0.3841 0.027 Uiso 1 1 calc R . . . .
C74 C 0.1861(3) 0.89176(19) 0.4757(2) 0.0226(10) Uani 1 1 d . . . . .
H74 H 0.2283 0.8859 0.4478 0.027 Uiso 1 1 calc R . . . .
C75 C 0.2145(3) 0.87889(18) 0.5541(2) 0.0187(9) Uani 1 1 d . . . . .
H75 H 0.2758 0.8635 0.5794 0.022 Uiso 1 1 calc R . . . .
C80 C 0.4765(3) 0.78794(18) 0.7663(2) 0.0186(9) Uani 1 1 d . . . . .
C81 C 0.5185(3) 0.8098(2) 0.7132(2) 0.0220(10) Uani 1 1 d . . . . .
H81 H 0.4860 0.8397 0.6746 0.026 Uiso 1 1 calc R . . . .
C82 C 0.6056(3) 0.7890(2) 0.7156(3) 0.0257(10) Uani 1 1 d . . . . .
H82 H 0.6331 0.8038 0.6791 0.031 Uiso 1 1 calc R . . . .
C83 C 0.6520(3) 0.7458(2) 0.7729(3) 0.0212(10) Uani 1 1 d . . . . .
C84 C 0.6143(3) 0.72441(19) 0.8276(2) 0.0196(9) Uani 1 1 d . . . . .
H84 H 0.6484 0.6962 0.8677 0.024 Uiso 1 1 calc R . . . .
C85 C 0.5255(3) 0.74504(19) 0.8226(2) 0.0182(9) Uani 1 1 d . . . . .
H85 H 0.4979 0.7294 0.8587 0.022 Uiso 1 1 calc R . . . .
B1 B 0.2590(3) 0.7858(2) 0.8492(3) 0.0165(10) Uani 1 1 d . . . . .
C100 C 0.9321(4) 0.9015(3) 0.9274(3) 0.0439(14) Uani 1 1 d . . . . .
H100 H 0.9046 0.9377 0.8965 0.053 Uiso 1 1 calc R . . . .
C101 C 0.9669(4) 0.9072(3) 1.0064(4) 0.0570(18) Uani 1 1 d . . . . .
H101 H 0.9639 0.9473 1.0304 0.068 Uiso 1 1 calc R . . . .
C102 C 1.0063(5) 0.8537(4) 1.0507(3) 0.066(2) Uani 1 1 d . . . . .
H102 H 1.0292 0.8572 1.1052 0.079 Uiso 1 1 calc R . . . .
C103 C 1.0126(4) 0.7957(3) 1.0161(3) 0.0501(16) Uani 1 1 d . . . . .
H103 H 1.0416 0.7597 1.0464 0.060 Uiso 1 1 calc R . . . .
C104 C 0.9768(4) 0.7908(3) 0.9381(3) 0.0413(13) Uani 1 1 d . . . . .
H104 H 0.9791 0.7505 0.9140 0.050 Uiso 1 1 calc R . . . .
C105 C 0.9375(4) 0.8431(3) 0.8938(3) 0.0424(14) Uani 1 1 d . . . . .
H105 H 0.9138 0.8390 0.8393 0.051 Uiso 1 1 calc R . . . .
C90 C -0.1472(3) 0.9847(2) 0.7252(3) 0.0351(12) Uani 1 1 d . . . . .
H90 H -0.1041 0.9792 0.6981 0.042 Uiso 1 1 calc R . . . .
C91 C -0.1494(3) 1.0419(2) 0.7636(3) 0.0332(12) Uani 1 1 d . . . . .
H91 H -0.1082 1.0761 0.7623 0.040 Uiso 1 1 calc R . . . .
C92 C -0.2118(4) 1.0493(2) 0.8038(3) 0.0379(13) Uani 1 1 d . . . . .
H92 H -0.2132 1.0883 0.8306 0.045 Uiso 1 1 calc R . . . .
C93 C -0.2720(4) 0.9992(3) 0.8044(3) 0.0417(14) Uani 1 1 d . . . . .
H93 H -0.3154 1.0039 0.8313 0.050 Uiso 1 1 calc R . . . .
C94 C -0.2689(4) 0.9432(3) 0.7665(3) 0.0446(14) Uani 1 1 d . . . . .
H94 H -0.3098 0.9088 0.7678 0.054 Uiso 1 1 calc R . . . .
C95 C -0.2077(4) 0.9359(2) 0.7267(3) 0.0410(13) Uani 1 1 d . . . . .
H95 H -0.2071 0.8968 0.6998 0.049 Uiso 1 1 calc R . . . .
C110 C 0.1811(3) 1.1342(2) 0.5066(3) 0.0388(13) Uani 1 1 d . . . . .
H110 H 0.1295 1.1437 0.5232 0.047 Uiso 1 1 calc R . . . .
C111 C 0.2286(4) 1.1837(2) 0.4854(3) 0.0359(12) Uani 1 1 d . . . . .
H111 H 0.2098 1.2271 0.4880 0.043 Uiso 1 1 calc R . . . .
C112 C 0.3026(4) 1.1708(2) 0.4608(3) 0.0378(13) Uani 1 1 d . . . . .
H112 H 0.3346 1.2050 0.4457 0.045 Uiso 1 1 calc R . . . .
C113 C 0.3305(4) 1.1070(3) 0.4580(3) 0.0394(13) Uani 1 1 d . . . . .
H113 H 0.3826 1.0977 0.4419 0.047 Uiso 1 1 calc R . . . .
C114 C 0.2826(3) 1.0571(2) 0.4784(3) 0.0355(12) Uani 1 1 d . . . . .
H114 H 0.3006 1.0136 0.4752 0.043 Uiso 1 1 calc R . . . .
C115 C 0.2081(3) 1.0713(2) 0.5038(3) 0.0370(13) Uani 1 1 d . . . . .
H115 H 0.1759 1.0375 0.5192 0.044 Uiso 1 1 calc R . . . .


_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
I1 Pd1 2.6702(5) . ?
Pd1 P1 2.3987(12) . ?
Pd1 P2 2.2724(11) . ?
Pd1 C80 2.043(4) . ?
P1 C10 1.818(4) . ?
P1 C60 1.831(4) . ?
P1 C70 1.838(4) . ?
P2 C30 1.819(4) . ?
P2 C40 1.830(4) . ?
P2 C50 1.825(4) . ?
O1 N1 1.227(5) . ?
O2 N1 1.226(5) . ?
N1 C83 1.469(5) . ?
C10 C11 1.401(6) . ?
C10 C15 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(5) . ?
C15 B1 1.599(6) . ?
C20 C21 1.411(5) . ?
C20 C25 1.400(6) . ?
C20 B1 1.564(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(6) . ?
C25 H25 0.9500 . ?
C30 C31 1.404(5) . ?
C30 C35 1.403(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.411(6) . ?
C35 B1 1.604(6) . ?
C40 C41 1.397(6) . ?
C40 C45 1.398(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C50 C51 1.397(6) . ?
C50 C55 1.396(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.380(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(6) . ?
C55 H55 0.9500 . ?
C60 C61 1.398(6) . ?
C60 C65 1.396(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(6) . ?
C65 H65 0.9500 . ?
C70 C71 1.405(6) . ?
C70 C75 1.391(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.389(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(6) . ?
C75 H75 0.9500 . ?
C80 C81 1.403(6) . ?
C80 C85 1.384(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.379(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(6) . ?
C83 C84 1.383(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(6) . ?
C85 H85 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.379(8) . ?
C100 C105 1.374(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.377(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.362(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.372(7) . ?
C105 H105 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.387(7) . ?
C90 C95 1.373(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.388(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.387(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.363(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.367(7) . ?
C95 H95 0.9500 . ?
C110 H110 0.9500 . ?
C110 C111 1.382(7) . ?
C110 C115 1.372(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.368(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.396(7) . ?
C113 H113 0.9500 . ?
C113 C114 1.384(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.389(7) . ?
C115 H115 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 I1 90.22(3) . . ?
P2 Pd1 I1 171.38(3) . . ?
P2 Pd1 P1 98.02(4) . . ?
C80 Pd1 I1 84.85(11) . . ?
C80 Pd1 P1 169.09(12) . . ?
C80 Pd1 P2 87.45(11) . . ?
C10 P1 Pd1 104.90(14) . . ?
C10 P1 C60 102.74(18) . . ?
C10 P1 C70 110.61(19) . . ?
C60 P1 Pd1 124.13(13) . . ?
C60 P1 C70 100.50(18) . . ?
C70 P1 Pd1 113.31(14) . . ?
C30 P2 Pd1 107.54(13) . . ?
C30 P2 C40 103.03(18) . . ?
C30 P2 C50 112.05(18) . . ?
C40 P2 Pd1 120.93(13) . . ?
C50 P2 Pd1 112.47(14) . . ?
C50 P2 C40 100.44(18) . . ?
O1 N1 C83 118.7(4) . . ?
O2 N1 O1 123.4(4) . . ?
O2 N1 C83 117.9(4) . . ?
C11 C10 P1 124.8(3) . . ?
C11 C10 C15 120.2(4) . . ?
C15 C10 P1 115.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 B1 125.7(4) . . ?
C14 C15 C10 117.0(4) . . ?
C14 C15 B1 116.8(4) . . ?
C21 C20 B1 121.1(4) . . ?
C25 C20 C21 117.1(4) . . ?
C25 C20 B1 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(4) . . ?
C24 C25 H25 119.6 . . ?
C31 C30 P2 122.0(3) . . ?
C35 C30 P2 116.3(3) . . ?
C35 C30 C31 121.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(4) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 116.7(4) . . ?
C30 C35 B1 128.5(4) . . ?
C34 C35 B1 114.7(3) . . ?
C41 C40 P2 122.2(3) . . ?
C41 C40 C45 117.9(4) . . ?
C45 C40 P2 119.9(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.3(4) . . ?
C44 C45 H45 119.4 . . ?
C51 C50 P2 121.2(3) . . ?
C55 C50 P2 119.6(3) . . ?
C55 C50 C51 118.9(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.4(4) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.5(4) . . ?
C54 C55 H55 119.8 . . ?
C61 C60 P1 121.2(3) . . ?
C65 C60 P1 119.7(3) . . ?
C65 C60 C61 119.1(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(4) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(4) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.3(4) . . ?
C64 C65 H65 119.8 . . ?
C71 C70 P1 121.1(3) . . ?
C75 C70 P1 120.3(3) . . ?
C75 C70 C71 118.6(4) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 C70 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.1(4) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0(4) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.9 . . ?
C73 C74 C75 120.1(4) . . ?
C75 C74 H74 119.9 . . ?
C70 C75 H75 119.6 . . ?
C74 C75 C70 120.9(4) . . ?
C74 C75 H75 119.6 . . ?
C81 C80 Pd1 113.5(3) . . ?
C85 C80 Pd1 128.3(3) . . ?
C85 C80 C81 118.2(4) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.7(4) . . ?
C82 C81 H81 119.1 . . ?
C81 C82 H82 120.9 . . ?
C81 C82 C83 118.1(4) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 N1 117.9(4) . . ?
C84 C83 N1 120.0(4) . . ?
C84 C83 C82 122.1(4) . . ?
C83 C84 H84 120.8 . . ?
C83 C84 C85 118.5(4) . . ?
C85 C84 H84 120.8 . . ?
C80 C85 C84 121.4(4) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C15 B1 C35 116.0(3) . . ?
C20 B1 C15 118.3(4) . . ?
C20 B1 C35 120.1(4) . . ?
C101 C100 H100 120.3 . . ?
C105 C100 H100 120.3 . . ?
C105 C100 C101 119.3(6) . . ?
C100 C101 H101 120.3 . . ?
C100 C101 C102 119.5(6) . . ?
C102 C101 H101 120.2 . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.5(5) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 120.4 . . ?
C104 C103 C102 119.2(6) . . ?
C104 C103 H103 120.4 . . ?
C103 C104 H104 119.6 . . ?
C103 C104 C105 120.8(5) . . ?
C105 C104 H104 119.6 . . ?
C100 C105 H105 119.7 . . ?
C104 C105 C100 120.6(5) . . ?
C104 C105 H105 119.7 . . ?
C91 C90 H90 120.2 . . ?
C95 C90 H90 120.2 . . ?
C95 C90 C91 119.6(5) . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0(5) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.4 . . ?
C93 C92 C91 119.2(5) . . ?
C93 C92 H92 120.4 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.1(5) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 119.6 . . ?
C93 C94 C95 120.7(5) . . ?
C95 C94 H94 119.6 . . ?
C90 C95 H95 119.8 . . ?
C94 C95 C90 120.4(5) . . ?
C94 C95 H95 119.8 . . ?
C111 C110 H110 119.8 . . ?
C115 C110 H110 119.8 . . ?
C115 C110 C111 120.3(5) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.6(5) . . ?
C112 C111 H111 119.7 . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.3(5) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.3(5) . . ?
C114 C113 H113 119.8 . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.4(5) . . ?
C115 C114 H114 120.3 . . ?
C110 C115 C114 120.0(5) . . ?
C110 C115 H115 120.0 . . ?
C114 C115 H115 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
Pd1 P1 C10 C11 -149.5(3) . . . . ?
Pd1 P1 C10 C15 32.2(3) . . . . ?
Pd1 P1 C60 C61 -101.4(3) . . . . ?
Pd1 P1 C60 C65 76.1(4) . . . . ?
Pd1 P1 C70 C71 177.3(3) . . . . ?
Pd1 P1 C70 C75 -4.2(4) . . . . ?
Pd1 P2 C30 C31 -153.8(3) . . . . ?
Pd1 P2 C30 C35 30.2(3) . . . . ?
Pd1 P2 C40 C41 -108.4(3) . . . . ?
Pd1 P2 C40 C45 72.1(3) . . . . ?
Pd1 P2 C50 C51 -169.5(3) . . . . ?
Pd1 P2 C50 C55 4.3(4) . . . . ?
Pd1 C80 C81 C82 -177.7(3) . . . . ?
Pd1 C80 C85 C84 179.1(3) . . . . ?
P1 C10 C11 C12 -177.1(3) . . . . ?
P1 C10 C15 C14 178.0(3) . . . . ?
P1 C10 C15 B1 6.8(5) . . . . ?
P1 C60 C61 C62 176.1(3) . . . . ?
P1 C60 C65 C64 -177.2(3) . . . . ?
P1 C70 C71 C72 -177.9(3) . . . . ?
P1 C70 C75 C74 179.3(3) . . . . ?
P2 C30 C31 C32 -173.4(3) . . . . ?
P2 C30 C35 C34 172.8(3) . . . . ?
P2 C30 C35 B1 -9.7(6) . . . . ?
P2 C40 C41 C42 -178.9(3) . . . . ?
P2 C40 C45 C44 178.7(3) . . . . ?
P2 C50 C51 C52 174.9(3) . . . . ?
P2 C50 C55 C54 -175.1(3) . . . . ?
O1 N1 C83 C82 -17.1(6) . . . . ?
O1 N1 C83 C84 164.3(4) . . . . ?
O2 N1 C83 C82 164.7(4) . . . . ?
O2 N1 C83 C84 -13.9(6) . . . . ?
N1 C83 C84 C85 -178.8(4) . . . . ?
C10 P1 C60 C61 16.7(4) . . . . ?
C10 P1 C60 C65 -165.7(3) . . . . ?
C10 P1 C70 C71 59.8(4) . . . . ?
C10 P1 C70 C75 -121.6(3) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C10 C15 B1 C20 -139.2(4) . . . . ?
C10 C15 B1 C35 67.1(5) . . . . ?
C11 C10 C15 C14 -0.3(6) . . . . ?
C11 C10 C15 B1 -171.5(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C10 -0.7(6) . . . . ?
C13 C14 C15 B1 171.4(4) . . . . ?
C14 C15 B1 C20 49.5(5) . . . . ?
C14 C15 B1 C35 -104.1(4) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C21 C20 C25 C24 2.3(6) . . . . ?
C21 C20 B1 C15 29.3(6) . . . . ?
C21 C20 B1 C35 -178.2(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C20 -1.2(7) . . . . ?
C25 C20 C21 C22 -2.3(6) . . . . ?
C25 C20 B1 C15 -145.2(4) . . . . ?
C25 C20 B1 C35 7.3(6) . . . . ?
C30 P2 C40 C41 11.6(4) . . . . ?
C30 P2 C40 C45 -168.0(3) . . . . ?
C30 P2 C50 C51 69.2(4) . . . . ?
C30 P2 C50 C55 -117.0(3) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C30 C35 B1 C15 -114.1(4) . . . . ?
C30 C35 B1 C20 92.8(5) . . . . ?
C31 C30 C35 C34 -3.1(6) . . . . ?
C31 C30 C35 B1 174.3(4) . . . . ?
C31 C32 C33 C34 -3.1(6) . . . . ?
C32 C33 C34 C35 2.3(6) . . . . ?
C33 C34 C35 C30 0.8(6) . . . . ?
C33 C34 C35 B1 -177.0(4) . . . . ?
C34 C35 B1 C15 63.4(5) . . . . ?
C34 C35 B1 C20 -89.7(5) . . . . ?
C35 C30 C31 C32 2.3(6) . . . . ?
C40 P2 C30 C31 77.4(3) . . . . ?
C40 P2 C30 C35 -98.5(3) . . . . ?
C40 P2 C50 C51 -39.6(4) . . . . ?
C40 P2 C50 C55 134.3(3) . . . . ?
C40 C41 C42 C43 -0.5(6) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 -0.7(6) . . . . ?
C43 C44 C45 C40 0.9(6) . . . . ?
C45 C40 C41 C42 0.7(6) . . . . ?
C50 P2 C30 C31 -29.8(4) . . . . ?
C50 P2 C30 C35 154.3(3) . . . . ?
C50 P2 C40 C41 127.3(3) . . . . ?
C50 P2 C40 C45 -52.2(3) . . . . ?
C50 C51 C52 C53 -0.8(6) . . . . ?
C51 C50 C55 C54 -1.2(6) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C52 C53 C54 C55 -0.9(7) . . . . ?
C53 C54 C55 C50 1.1(6) . . . . ?
C55 C50 C51 C52 1.0(6) . . . . ?
C60 P1 C10 C11 79.5(4) . . . . ?
C60 P1 C10 C15 -98.7(3) . . . . ?
C60 P1 C70 C71 -48.2(4) . . . . ?
C60 P1 C70 C75 130.4(3) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C61 C60 C65 C64 0.5(6) . . . . ?
C61 C62 C63 C64 0.8(7) . . . . ?
C62 C63 C64 C65 -1.8(7) . . . . ?
C63 C64 C65 C60 1.1(7) . . . . ?
C65 C60 C61 C62 -1.5(6) . . . . ?
C70 P1 C10 C11 -27.0(4) . . . . ?
C70 P1 C10 C15 154.7(3) . . . . ?
C70 P1 C60 C61 130.8(3) . . . . ?
C70 P1 C60 C65 -51.6(4) . . . . ?
C70 C71 C72 C73 -1.8(6) . . . . ?
C71 C70 C75 C74 -2.0(6) . . . . ?
C71 C72 C73 C74 -1.6(6) . . . . ?
C72 C73 C74 C75 3.1(6) . . . . ?
C73 C74 C75 C70 -1.3(6) . . . . ?
C75 C70 C71 C72 3.5(6) . . . . ?
C80 C81 C82 C83 -0.6(6) . . . . ?
C81 C80 C85 C84 0.7(6) . . . . ?
C81 C82 C83 N1 -179.7(4) . . . . ?
C81 C82 C83 C84 -1.2(6) . . . . ?
C82 C83 C84 C85 2.7(6) . . . . ?
C83 C84 C85 C80 -2.4(6) . . . . ?
C85 C80 C81 C82 0.9(6) . . . . ?
B1 C20 C21 C22 -177.1(4) . . . . ?
B1 C20 C25 C24 177.0(4) . . . . ?
C100 C101 C102 C103 1.4(9) . . . . ?
C101 C100 C105 C104 0.2(8) . . . . ?
C101 C102 C103 C104 -2.2(9) . . . . ?
C102 C103 C104 C105 2.0(8) . . . . ?
C103 C104 C105 C100 -1.0(8) . . . . ?
C105 C100 C101 C102 -0.3(9) . . . . ?
C90 C91 C92 C93 -0.6(7) . . . . ?
C91 C90 C95 C94 -0.9(8) . . . . ?
C91 C92 C93 C94 0.7(8) . . . . ?
C92 C93 C94 C95 -0.9(8) . . . . ?
C93 C94 C95 C90 1.0(8) . . . . ?
C95 C90 C91 C92 0.7(7) . . . . ?
C110 C111 C112 C113 -0.7(8) . . . . ?
C111 C110 C115 C114 -1.0(8) . . . . ?
C111 C112 C113 C114 1.3(8) . . . . ?
C112 C113 C114 C115 -1.7(8) . . . . ?
C113 C114 C115 C110 1.6(8) . . . . ?
C115 C110 C111 C112 0.6(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
