# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
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data_cy948p
_audit_block_doi                 10.5517/ccdc.csd.cc2299k8
_database_code_depnum_ccdc_archive 'CCDC 1915569'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H82 Cl2 N2 P4 Pd2'
_chemical_formula_sum            'C50 H82 Cl2 N2 P4 Pd2'
_chemical_formula_weight         1118.75
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3450(4)
_cell_length_b                   12.1383(5)
_cell_length_c                   12.7181(5)
_cell_angle_alpha                75.0900(10)
_cell_angle_beta                 83.2830(10)
_cell_angle_gamma                84.0220(10)
_cell_volume                     1380.38(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      69.953
_cell_measurement_theta_min      3.612
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    7.483
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.2734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0912 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.5837. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18651
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.961
_diffrn_reflns_theta_min         3.612
_diffrn_ambient_temperature      109.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5005
_reflns_number_total             5211
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+1.0677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0532
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C18(H18)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd1 Pd 0.93304(2) 0.69340(2) 0.18624(2) 0.01405(5) Uani 1 1 d . . . . .
Cl1 Cl 1.04447(5) 0.74624(4) 0.01027(4) 0.02617(11) Uani 1 1 d . . . . .
P1 P 0.75802(5) 0.84178(4) 0.16312(4) 0.01485(10) Uani 1 1 d . . . . .
P2 P 0.93022(5) 0.47562(4) 0.75659(4) 0.01461(10) Uani 1 1 d . . . . .
N1 N 0.83645(17) 0.65071(13) 0.34011(12) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.6978(2) 0.69660(16) 0.36234(15) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.6433(2) 0.79650(16) 0.28879(14) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.5072(2) 0.85016(16) 0.31330(15) 0.0170(4) Uani 1 1 d . . . . .
H3 H 0.474069 0.917895 0.263102 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4194(2) 0.80789(17) 0.40807(15) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.4687(2) 0.70196(17) 0.47456(15) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.408011 0.666777 0.536849 0.023 Uiso 1 1 calc R . . . .
C6 C 0.6014(2) 0.64765(16) 0.45252(15) 0.0187(4) Uani 1 1 d . . . . .
H6 H 0.628810 0.575600 0.498976 0.022 Uiso 1 1 calc R . . . .
C7 C 0.2761(2) 0.86794(17) 0.44231(16) 0.0222(4) Uani 1 1 d . . . . .
C8 C 0.2464(2) 0.98512(18) 0.36408(18) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.326418 1.032496 0.360556 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.156332 1.022512 0.390550 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.237437 0.975369 0.291054 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.1508(2) 0.79443(19) 0.44572(19) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.143679 0.784893 0.372342 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.060260 0.832156 0.471042 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.168379 0.719299 0.495950 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.2829(3) 0.8863(2) 0.55638(18) 0.0341(5) Uani 1 1 d . . . . .
H10A H 0.300023 0.812265 0.608368 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.191136 0.924257 0.579360 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.361784 0.934297 0.554320 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.8158(2) 0.98475(16) 0.15066(16) 0.0198(4) Uani 1 1 d . . . . .
H11 H 0.867448 1.009766 0.076087 0.024 Uiso 1 1 calc R . . . .
C12 C 0.9259(2) 0.97512(19) 0.23266(19) 0.0295(5) Uani 1 1 d . . . . .
H12A H 0.882446 0.941792 0.306528 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.955276 1.051316 0.228906 0.044 Uiso 1 1 calc GR . . . .
H12C H 1.010699 0.926046 0.215270 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.6930(2) 1.07536(17) 0.16075(18) 0.0264(4) Uani 1 1 d . . . . .
H13A H 0.623796 1.077426 0.107879 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.732058 1.150264 0.145958 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.644049 1.056718 0.234892 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.6431(2) 0.85516(17) 0.05118(15) 0.0205(4) Uani 1 1 d . . . . .
H14 H 0.547239 0.893689 0.070126 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7090(2) 0.9260(2) -0.05788(16) 0.0274(5) Uani 1 1 d . . . . .
H15A H 0.713551 1.004894 -0.053095 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.649039 0.925535 -0.115975 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.806777 0.893132 -0.074440 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.6196(3) 0.7355(2) 0.04179(18) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.710930 0.699724 0.015417 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.547404 0.741005 -0.009738 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.585327 0.688993 0.113667 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.9134(2) 0.57567(15) 0.42147(15) 0.0156(4) Uani 1 1 d . . . . .
C18 C 0.8900(2) 0.57288(15) 0.53308(15) 0.0161(4) Uani 1 1 d . . . . .
H18 H 0.815857 0.623094 0.557000 0.019 Uiso 1 1 calc R . . . .
C19 C 0.9728(2) 0.49830(15) 0.61001(14) 0.0154(4) Uani 1 1 d . . . . .
C20 C 0.7314(2) 0.48675(17) 0.77671(16) 0.0207(4) Uani 1 1 d . . . . .
H20 H 0.695581 0.561261 0.729006 0.025 Uiso 1 1 calc R . . . .
C21 C 0.6741(2) 0.3909(2) 0.74006(19) 0.0299(5) Uani 1 1 d . . . . .
H21A H 0.716657 0.390896 0.665882 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.568688 0.402866 0.740747 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.700144 0.317235 0.790016 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.6760(2) 0.4854(2) 0.89527(17) 0.0288(5) Uani 1 1 d . . . . .
H22A H 0.710131 0.413122 0.943689 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.570131 0.493000 0.902483 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.712438 0.549278 0.915466 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.9914(2) 0.59432(16) 0.80075(16) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.964707 0.580090 0.881308 0.026 Uiso 1 1 calc R . . . .
C24 C 1.1559(3) 0.59250(19) 0.78241(19) 0.0301(5) Uani 1 1 d . . . . .
H24A H 1.188623 0.653844 0.808809 0.045 Uiso 1 1 calc GR . . . .
H24B H 1.186398 0.603928 0.704211 0.045 Uiso 1 1 calc GR . . . .
H24C H 1.198439 0.518554 0.822444 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.9198(3) 0.71139(18) 0.74761(19) 0.0305(5) Uani 1 1 d . . . . .
H25A H 0.944171 0.728497 0.668318 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.954584 0.770035 0.776651 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.814711 0.710672 0.763813 0.046 Uiso 1 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 Cl1 2.3151(5) . ?
Pd1 P1 2.2873(5) . ?
Pd1 P2 2.2966(5) 2_766 ?
Pd1 N1 2.0187(15) . ?
P1 C2 1.8099(19) . ?
P1 C11 1.8336(19) . ?
P1 C14 1.846(2) . ?
P2 C19 1.8151(18) . ?
P2 C20 1.841(2) . ?
P2 C23 1.839(2) . ?
N1 C1 1.383(2) . ?
N1 C17 1.403(2) . ?
C1 C2 1.416(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.407(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.410(3) . ?
C4 C7 1.529(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.531(3) . ?
C7 C9 1.534(3) . ?
C7 C10 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.524(3) . ?
C11 C13 1.523(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.530(3) . ?
C14 C16 1.528(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(3) . ?
C17 C19 1.408(3) 2_766 ?
C18 H18 0.9500 . ?
C18 C19 1.397(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.525(3) . ?
C20 C22 1.532(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.526(3) . ?
C23 C25 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
P1 Pd1 Cl1 95.385(17) . . ?
P1 Pd1 P2 166.167(17) . 2_766 ?
P2 Pd1 Cl1 97.502(17) 2_766 . ?
N1 Pd1 Cl1 178.76(5) . . ?
N1 Pd1 P1 83.92(5) . . ?
N1 Pd1 P2 83.28(5) . 2_766 ?
C2 P1 Pd1 99.73(6) . . ?
C2 P1 C11 110.34(9) . . ?
C2 P1 C14 106.06(9) . . ?
C11 P1 Pd1 116.96(7) . . ?
C11 P1 C14 106.65(9) . . ?
C14 P1 Pd1 116.37(7) . . ?
C19 P2 Pd1 99.23(6) . 2_766 ?
C19 P2 C20 104.86(9) . . ?
C19 P2 C23 109.18(9) . . ?
C20 P2 Pd1 122.63(7) . 2_766 ?
C23 P2 Pd1 112.87(7) . 2_766 ?
C23 P2 C20 106.93(9) . . ?
C1 N1 Pd1 119.33(12) . . ?
C1 N1 C17 122.13(15) . . ?
C17 N1 Pd1 118.54(12) . . ?
N1 C1 C2 119.26(17) . . ?
N1 C1 C6 124.44(17) . . ?
C6 C1 C2 116.24(17) . . ?
C1 C2 P1 114.64(14) . . ?
C3 C2 P1 124.75(14) . . ?
C3 C2 C1 120.56(17) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.49(17) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.06(17) . . ?
C3 C4 C7 124.32(17) . . ?
C5 C4 C7 119.61(17) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.42(18) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.54(17) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 C8 111.81(17) . . ?
C4 C7 C9 110.30(17) . . ?
C4 C7 C10 108.82(17) . . ?
C8 C7 C9 108.78(17) . . ?
C8 C7 C10 107.89(18) . . ?
C10 C7 C9 109.19(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.0 . . ?
C12 C11 P1 108.44(14) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 P1 114.66(14) . . ?
C13 C11 H11 107.0 . . ?
C13 C11 C12 112.20(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 108.5 . . ?
C15 C14 P1 112.17(14) . . ?
C15 C14 H14 108.5 . . ?
C16 C14 P1 108.77(14) . . ?
C16 C14 H14 108.5 . . ?
C16 C14 C15 110.37(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C19 118.71(16) . 2_766 ?
C18 C17 N1 124.39(17) . . ?
C18 C17 C19 116.80(17) . 2_766 ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.80(17) . . ?
C19 C18 H18 119.1 . . ?
C17 C19 P2 114.69(14) 2_766 . ?
C18 C19 P2 123.51(14) . . ?
C18 C19 C17 121.37(17) . 2_766 ?
P2 C20 H20 108.0 . . ?
C21 C20 P2 109.30(14) . . ?
C21 C20 H20 108.0 . . ?
C21 C20 C22 111.58(17) . . ?
C22 C20 P2 111.82(14) . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 107.2 . . ?
C24 C23 P2 109.60(14) . . ?
C24 C23 H23 107.2 . . ?
C24 C23 C25 111.59(18) . . ?
C25 C23 P2 113.80(14) . . ?
C25 C23 H23 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Pd1 P1 C2 C1 5.01(15) . . . . ?
Pd1 P1 C2 C3 -172.24(15) . . . . ?
Pd1 P1 C11 C12 -40.84(16) . . . . ?
Pd1 P1 C11 C13 -167.10(12) . . . . ?
Pd1 P1 C14 C15 -87.41(15) . . . . ?
Pd1 P1 C14 C16 34.97(16) . . . . ?
Pd1 P2 C19 C17 -10.34(14) 2_766 . . 2_766 ?
Pd1 P2 C19 C18 162.22(15) 2_766 . . . ?
Pd1 P2 C20 C21 -48.03(16) 2_766 . . . ?
Pd1 P2 C20 C22 76.02(16) 2_766 . . . ?
Pd1 P2 C23 C24 44.22(15) 2_766 . . . ?
Pd1 P2 C23 C25 169.94(13) 2_766 . . . ?
Pd1 N1 C1 C2 -19.2(2) . . . . ?
Pd1 N1 C1 C6 157.77(15) . . . . ?
Pd1 N1 C17 C18 153.48(15) . . . . ?
Pd1 N1 C17 C19 -23.0(2) . . . 2_766 ?
P1 C2 C3 C4 175.92(15) . . . . ?
N1 C1 C2 P1 7.5(2) . . . . ?
N1 C1 C2 C3 -175.08(17) . . . . ?
N1 C1 C6 C5 175.15(18) . . . . ?
N1 C17 C18 C19 -178.20(17) . . . . ?
C1 N1 C17 C18 -26.0(3) . . . . ?
C1 N1 C17 C19 157.53(17) . . . 2_766 ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C2 P1 C11 C12 72.16(16) . . . . ?
C2 P1 C11 C13 -54.10(17) . . . . ?
C2 P1 C14 C15 162.77(14) . . . . ?
C2 P1 C14 C16 -74.85(16) . . . . ?
C2 C1 C6 C5 -7.7(3) . . . . ?
C2 C3 C4 C5 -5.4(3) . . . . ?
C2 C3 C4 C7 175.20(18) . . . . ?
C3 C4 C5 C6 5.4(3) . . . . ?
C3 C4 C7 C8 -4.5(3) . . . . ?
C3 C4 C7 C9 116.7(2) . . . . ?
C3 C4 C7 C10 -123.6(2) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C5 C4 C7 C8 176.09(18) . . . . ?
C5 C4 C7 C9 -62.7(2) . . . . ?
C5 C4 C7 C10 57.0(2) . . . . ?
C6 C1 C2 P1 -169.72(14) . . . . ?
C6 C1 C2 C3 7.7(3) . . . . ?
C7 C4 C5 C6 -175.18(18) . . . . ?
C11 P1 C2 C1 -118.64(15) . . . . ?
C11 P1 C2 C3 64.11(19) . . . . ?
C11 P1 C14 C15 45.15(17) . . . . ?
C11 P1 C14 C16 167.53(14) . . . . ?
C14 P1 C2 C1 126.23(15) . . . . ?
C14 P1 C2 C3 -51.02(19) . . . . ?
C14 P1 C11 C12 -173.08(14) . . . . ?
C14 P1 C11 C13 60.66(17) . . . . ?
C17 N1 C1 C2 160.23(17) . . . . ?
C17 N1 C1 C6 -22.8(3) . . . . ?
C17 C18 C19 P2 -170.33(14) . . . . ?
C17 C18 C19 C17 1.7(3) . . . 2_766 ?
C19 P2 C20 C21 63.50(16) . . . . ?
C19 P2 C20 C22 -172.45(14) . . . . ?
C19 P2 C23 C24 -65.12(16) . . . . ?
C19 P2 C23 C25 60.61(17) . . . . ?
C19 C17 C18 C19 -1.7(3) 2_766 . . . ?
C20 P2 C19 C17 -137.80(14) . . . 2_766 ?
C20 P2 C19 C18 34.75(18) . . . . ?
C20 P2 C23 C24 -178.05(14) . . . . ?
C20 P2 C23 C25 -52.32(17) . . . . ?
C23 P2 C19 C17 107.92(15) . . . 2_766 ?
C23 P2 C19 C18 -79.53(17) . . . . ?
C23 P2 C20 C21 179.35(14) . . . . ?
C23 P2 C20 C22 -56.60(17) . . . . ?

_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_chy968
_database_code_depnum_ccdc_archive 'CCDC 2003992'
loop_
_audit_author_name
_audit_author_address
'Cheng-Han Yu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H86 Cl2 N2 P4 Pd2, 2(C H12 B11)'
_chemical_formula_sum            'C58 H110 B22 Cl2 N2 P4 Pd2'
_chemical_formula_weight         1480.87
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0196(5)
_cell_length_b                   14.6483(6)
_cell_length_c                   16.0439(7)
_cell_angle_alpha                86.733(2)
_cell_angle_beta                 77.601(2)
_cell_angle_gamma                86.342(2)
_cell_volume                     2521.73(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      62.563
_cell_measurement_theta_min      3.026
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.3766
_exptl_absorpt_correction_T_min  0.1889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1387 before and 0.0884 after correction. The Ratio of minimum to maximum transmission is 0.5016. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2391
_diffrn_reflns_av_unetI/netI     0.0992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        62.612
_diffrn_reflns_theta_max         62.612
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7045
_reflns_number_total             8045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.808
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8045
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0774P)²+10.0660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C19(H19), C21(H21), C22(H22)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
4.d Boron cage BH refined with riding coordinates:
 C1C(H1C), B1C(H1CA), B2C(H2C), B3C(H3C), B4C(H4C), B5C(H5C), B6C(H6C),
 B7C(H7C), B8C(H8CA), B9C(H9CA), B10C(H10D), B11C(H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd1 Pd 0.30571(4) 0.40773(2) 0.88051(2) 0.03149(17) Uani 1 1 d . U . . .
Cl1 Cl 0.28211(16) 0.48514(10) 1.00272(9) 0.0463(4) Uani 1 1 d . U . . .
P1 P 0.15297(14) 0.30835(9) 0.93656(9) 0.0311(3) Uani 1 1 d . U . . .
P2 P 0.45505(13) 0.49627(9) 0.79970(9) 0.0305(3) Uani 1 1 d . U . . .
N1 N 0.3227(4) 0.3399(3) 0.7716(3) 0.0303(10) Uani 1 1 d . U . . .
C1 C 0.1895(5) 0.2263(4) 0.8528(4) 0.0334(11) Uani 1 1 d . U . . .
C2 C 0.2745(6) 0.2512(4) 0.7792(4) 0.0355(12) Uani 1 1 d . U . . .
C3 C 0.3196(6) 0.1859(4) 0.7186(4) 0.0450(14) Uani 1 1 d . U . . .
H3 H 0.382493 0.200952 0.670162 0.054 Uiso 1 1 calc R . . . .
C4 C 0.2739(7) 0.0995(4) 0.7285(4) 0.0456(14) Uani 1 1 d . U . . .
H4 H 0.308059 0.055352 0.687566 0.055 Uiso 1 1 calc R . . . .
C5 C 0.1782(6) 0.0754(4) 0.7975(4) 0.0400(13) Uani 1 1 d . U . . .
C6 C 0.1397(6) 0.1403(4) 0.8594(4) 0.0389(13) Uani 1 1 d . U . . .
H6 H 0.077024 0.125286 0.908037 0.047 Uiso 1 1 calc R . . . .
C7 C 0.1266(8) -0.0195(4) 0.8058(5) 0.0561(17) Uani 1 1 d . U . . .
C8 C 0.1182(12) -0.0522(7) 0.7225(6) 0.107(4) Uani 1 1 d . U . . .
H8A H 0.085923 -0.113587 0.730212 0.160 Uiso 1 1 calc GR . . . .
H8B H 0.200998 -0.054399 0.684877 0.160 Uiso 1 1 calc GR . . . .
H8C H 0.062010 -0.010320 0.696880 0.160 Uiso 1 1 calc GR . . . .
C9 C 0.2099(14) -0.0841(7) 0.8470(11) 0.136(5) Uani 1 1 d . U . . .
H9A H 0.202431 -0.146744 0.831062 0.204 Uiso 1 1 calc GR . . . .
H9B H 0.185403 -0.080653 0.909271 0.204 Uiso 1 1 calc GR . . . .
H9C H 0.296370 -0.067034 0.827726 0.204 Uiso 1 1 calc GR . . . .
C10 C -0.0003(11) -0.0201(6) 0.8639(7) 0.101(4) Uani 1 1 d . U . . .
H10A H 0.006284 -0.007085 0.921925 0.152 Uiso 1 1 calc GR . . . .
H10B H -0.034240 -0.080415 0.864259 0.152 Uiso 1 1 calc GR . . . .
H10C H -0.055678 0.026769 0.843248 0.152 Uiso 1 1 calc GR . . . .
C11 C -0.0040(6) 0.3575(4) 0.9418(4) 0.0405(13) Uani 1 1 d . U . . .
H11 H -0.022990 0.399156 0.990742 0.049 Uiso 1 1 calc R . . . .
C12 C -0.0071(7) 0.4180(5) 0.8598(5) 0.0517(16) Uani 1 1 d . U . . .
H12A H 0.048032 0.468584 0.856569 0.078 Uiso 1 1 calc GR . . . .
H12B H -0.092287 0.442731 0.861311 0.078 Uiso 1 1 calc GR . . . .
H12C H 0.020929 0.380969 0.809563 0.078 Uiso 1 1 calc GR . . . .
C13 C -0.1053(6) 0.2882(5) 0.9581(5) 0.0545(17) Uani 1 1 d . U . . .
H13A H -0.081869 0.239395 0.917418 0.082 Uiso 1 1 calc GR . . . .
H13B H -0.184208 0.318962 0.950793 0.082 Uiso 1 1 calc GR . . . .
H13C H -0.114823 0.261746 1.016474 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.1564(7) 0.2416(4) 1.0359(4) 0.0489(15) Uani 1 1 d . U . . .
H14 H 0.105275 0.187436 1.036930 0.059 Uiso 1 1 calc R . . . .
C15 C 0.2868(9) 0.2061(6) 1.0367(5) 0.070(2) Uani 1 1 d . U . . .
H15A H 0.311907 0.158772 0.994708 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.290625 0.179939 1.093711 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.343133 0.256491 1.022154 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.0989(9) 0.2956(5) 1.1152(4) 0.062(2) Uani 1 1 d . U . . .
H16A H 0.148591 0.348262 1.117061 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.097594 0.255887 1.166596 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.013692 0.317064 1.112511 0.094 Uiso 1 1 calc GR . . . .
C17 C 0.3644(6) 0.3833(4) 0.6961(4) 0.0388(12) Uani 1 1 d . U . . .
C18 C 0.4367(6) 0.4622(4) 0.6953(3) 0.0338(11) Uani 1 1 d . U . . .
C19 C 0.4873(6) 0.5062(4) 0.6195(4) 0.0421(14) Uani 1 1 d . U . . .
H19 H 0.534816 0.557887 0.620308 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4718(8) 0.4775(4) 0.5395(4) 0.0517(16) Uani 1 1 d . U . . .
C21 C 0.3906(8) 0.4036(5) 0.5428(4) 0.0587(17) Uani 1 1 d . U . . .
H21 H 0.372232 0.385369 0.491195 0.070 Uiso 1 1 calc R . . . .
C22 C 0.3399(7) 0.3594(5) 0.6169(4) 0.0514(16) Uani 1 1 d . U . . .
H22 H 0.286472 0.311224 0.616161 0.062 Uiso 1 1 calc R . . . .
C23 C 0.6147(6) 0.4626(5) 0.8087(4) 0.0467(14) Uani 1 1 d . U . . .
H23 H 0.627776 0.488582 0.862224 0.056 Uiso 1 1 calc R . . . .
C24 C 0.7122(7) 0.5010(7) 0.7355(6) 0.073(2) Uani 1 1 d . U . . .
H24A H 0.707462 0.472615 0.682544 0.110 Uiso 1 1 calc GR . . . .
H24B H 0.795082 0.487704 0.747704 0.110 Uiso 1 1 calc GR . . . .
H24C H 0.696793 0.567388 0.729195 0.110 Uiso 1 1 calc GR . . . .
C25 C 0.6293(8) 0.3584(6) 0.8201(6) 0.072(2) Uani 1 1 d . U . . .
H25A H 0.570397 0.337535 0.871425 0.108 Uiso 1 1 calc GR . . . .
H25B H 0.714416 0.340612 0.825957 0.108 Uiso 1 1 calc GR . . . .
H25C H 0.612433 0.330135 0.770065 0.108 Uiso 1 1 calc GR . . . .
C26 C 0.4348(7) 0.6204(4) 0.7977(4) 0.0468(14) Uani 1 1 d . U . . .
H26 H 0.489313 0.645092 0.744183 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3021(10) 0.6497(6) 0.7953(7) 0.085(3) Uani 1 1 d . U . . .
H27A H 0.278893 0.622497 0.746898 0.127 Uiso 1 1 calc GR . . . .
H27B H 0.293866 0.716570 0.788830 0.127 Uiso 1 1 calc GR . . . .
H27C H 0.247216 0.628998 0.848577 0.127 Uiso 1 1 calc GR . . . .
C28 C 0.4751(9) 0.6594(5) 0.8745(5) 0.067(2) Uani 1 1 d . U . . .
H28A H 0.426155 0.633181 0.927801 0.101 Uiso 1 1 calc GR . . . .
H28B H 0.460944 0.726141 0.872938 0.101 Uiso 1 1 calc GR . . . .
H28C H 0.563612 0.643550 0.871414 0.101 Uiso 1 1 calc GR . . . .
C1C C 0.2093(12) 0.0384(7) 0.4019(7) 0.097(2) Uani 1 1 d . U . . .
H1C H 0.147402 -0.020586 0.409598 0.116 Uiso 1 1 calc R . . . .
B1C B 0.1494(16) 0.1511(9) 0.3955(9) 0.098(2) Uani 1 1 d . U . . .
H1CA H 0.048384 0.170512 0.399574 0.118 Uiso 1 1 calc R . . . .
B2C B 0.2415(14) 0.0999(8) 0.3044(8) 0.089(2) Uani 1 1 d . U . . .
H2C H 0.201696 0.084342 0.248548 0.106 Uiso 1 1 calc R . . . .
B3C B 0.3520(13) 0.0298(8) 0.3437(7) 0.085(2) Uani 1 1 d . U . . .
H3C H 0.388093 -0.035659 0.312248 0.102 Uiso 1 1 calc R . . . .
B4C B 0.3323(13) 0.0395(7) 0.4493(7) 0.082(2) Uani 1 1 d . U . . .
H4C H 0.356851 -0.019710 0.490928 0.099 Uiso 1 1 calc R . . . .
B5C B 0.2047(15) 0.1063(9) 0.4880(9) 0.094(2) Uani 1 1 d . U . . .
H5C H 0.141685 0.093489 0.551739 0.113 Uiso 1 1 calc R . . . .
B6C B 0.2461(14) 0.2195(8) 0.4406(8) 0.091(2) Uani 1 1 d . U . . .
H6C H 0.208576 0.283501 0.474278 0.109 Uiso 1 1 calc R . . . .
B7C B 0.2735(14) 0.2151(8) 0.3248(8) 0.093(2) Uani 1 1 d . U . . .
H7C H 0.256994 0.275371 0.281776 0.111 Uiso 1 1 calc R . . . .
B8C B 0.3921(15) 0.1361(8) 0.2941(8) 0.094(2) Uani 1 1 d . U . . .
H8CA H 0.454853 0.143405 0.229440 0.113 Uiso 1 1 calc R . . . .
B9C B 0.4506(14) 0.0937(8) 0.3859(7) 0.087(2) Uani 1 1 d . U . . .
H9CA H 0.551071 0.073118 0.382548 0.105 Uiso 1 1 calc R . . . .
B10C B 0.3543(13) 0.1477(7) 0.4753(7) 0.081(2) Uani 1 1 d . U . . .
H10D H 0.390656 0.164405 0.532322 0.097 Uiso 1 1 calc R . . . .
B11C B 0.3929(14) 0.2104(8) 0.3781(7) 0.087(2) Uani 1 1 d . U . . .
H11C H 0.455957 0.268746 0.370162 0.104 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
Pd1 Cl1 2.2791(14) . ?
Pd1 P1 2.2966(14) . ?
Pd1 P2 2.2882(14) . ?
Pd1 N1 2.028(4) . ?
P1 C1 1.817(6) . ?
P1 C11 1.817(7) . ?
P1 C14 1.828(6) . ?
P2 C18 1.830(5) . ?
P2 C23 1.830(7) . ?
P2 C26 1.818(6) . ?
N1 C2 1.423(7) . ?
N1 C17 1.339(7) . ?
C1 C2 1.387(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.395(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.402(9) . ?
C5 C6 1.393(9) . ?
C5 C7 1.524(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.468(12) . ?
C7 C9 1.502(15) . ?
C7 C10 1.505(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.549(9) . ?
C11 C13 1.529(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.499(11) . ?
C14 C16 1.532(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.443(8) . ?
C17 C22 1.421(8) . ?
C18 C19 1.368(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(9) . ?
C20 C20 1.431(13) 2_666 ?
C20 C21 1.439(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.348(9) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.519(11) . ?
C23 C25 1.530(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.504(12) . ?
C26 C28 1.545(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1C H1C 1.1200 . ?
C1C B1C 1.744(18) . ?
C1C B2C 1.739(17) . ?
C1C B3C 1.649(19) . ?
C1C B4C 1.691(16) . ?
C1C B5C 1.737(16) . ?
B1C H1CA 1.1200 . ?
B1C B2C 1.77(2) . ?
B1C B5C 1.797(18) . ?
B1C B6C 1.791(16) . ?
B1C B7C 1.85(2) . ?
B2C H2C 1.1200 . ?
B2C B3C 1.740(17) . ?
B2C B7C 1.806(16) . ?
B2C B8C 1.75(2) . ?
B3C H3C 1.1200 . ?
B3C B4C 1.673(15) . ?
B3C B8C 1.746(17) . ?
B3C B9C 1.740(15) . ?
B4C H4C 1.1200 . ?
B4C B5C 1.68(2) . ?
B4C B9C 1.683(19) . ?
B4C B10C 1.707(13) . ?
B5C H5C 1.1200 . ?
B5C B6C 1.827(18) . ?
B5C B10C 1.759(19) . ?
B6C H6C 1.1200 . ?
B6C B7C 1.821(17) . ?
B6C B10C 1.702(18) . ?
B6C B11C 1.71(2) . ?
B7C H7C 1.1200 . ?
B7C B8C 1.70(2) . ?
B7C B11C 1.711(18) . ?
B8C H8CA 1.1200 . ?
B8C B9C 1.794(16) . ?
B8C B11C 1.781(15) . ?
B9C H9CA 1.1200 . ?
B9C B10C 1.783(18) . ?
B9C B11C 1.794(17) . ?
B10C H10D 1.1200 . ?
B10C B11C 1.749(16) . ?
B11C H11C 1.1200 . ?

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
Cl1 Pd1 P1 94.50(5) . . ?
Cl1 Pd1 P2 96.34(5) . . ?
P2 Pd1 P1 168.84(5) . . ?
N1 Pd1 Cl1 178.68(14) . . ?
N1 Pd1 P1 84.93(12) . . ?
N1 Pd1 P2 84.17(12) . . ?
C1 P1 Pd1 97.82(19) . . ?
C1 P1 C11 109.1(3) . . ?
C1 P1 C14 105.5(3) . . ?
C11 P1 Pd1 113.8(2) . . ?
C11 P1 C14 108.6(3) . . ?
C14 P1 Pd1 120.7(2) . . ?
C18 P2 Pd1 96.86(18) . . ?
C18 P2 C23 107.3(3) . . ?
C23 P2 Pd1 115.0(2) . . ?
C26 P2 Pd1 120.6(2) . . ?
C26 P2 C18 106.0(3) . . ?
C26 P2 C23 109.1(3) . . ?
C2 N1 Pd1 117.3(3) . . ?
C17 N1 Pd1 119.4(3) . . ?
C17 N1 C2 122.8(5) . . ?
C2 C1 P1 117.0(4) . . ?
C2 C1 C6 119.0(5) . . ?
C6 C1 P1 124.0(4) . . ?
C1 C2 N1 119.0(5) . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 N1 121.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(6) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C7 120.6(6) . . ?
C6 C5 C4 116.5(5) . . ?
C6 C5 C7 122.8(6) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.7(6) . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C5 111.8(6) . . ?
C8 C7 C9 110.2(10) . . ?
C8 C7 C10 108.8(8) . . ?
C9 C7 C5 108.3(7) . . ?
C9 C7 C10 106.5(9) . . ?
C10 C7 C5 111.1(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.0 . . ?
C12 C11 P1 109.2(4) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 P1 114.9(5) . . ?
C13 C11 H11 107.0 . . ?
C13 C11 C12 111.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 107.4 . . ?
C15 C14 P1 110.0(5) . . ?
C15 C14 H14 107.4 . . ?
C15 C14 C16 112.0(6) . . ?
C16 C14 P1 112.4(5) . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 117.5(5) . . ?
N1 C17 C22 125.1(5) . . ?
C22 C17 C18 117.3(5) . . ?
C17 C18 P2 115.9(4) . . ?
C19 C18 P2 124.1(4) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C20 122.0(7) . 2_666 ?
C19 C20 C21 116.1(6) . . ?
C20 C20 C21 121.8(7) 2_666 . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(6) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(6) . . ?
C21 C22 H22 119.2 . . ?
P2 C23 H23 107.0 . . ?
C24 C23 P2 113.3(5) . . ?
C24 C23 H23 107.0 . . ?
C24 C23 C25 112.5(7) . . ?
C25 C23 P2 109.7(5) . . ?
C25 C23 H23 107.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 108.0 . . ?
C27 C26 P2 110.1(5) . . ?
C27 C26 H26 108.0 . . ?
C27 C26 C28 111.6(7) . . ?
C28 C26 P2 111.0(5) . . ?
C28 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
B1C C1C H1C 121.2 . . ?
B2C C1C H1C 119.2 . . ?
B2C C1C B1C 60.9(7) . . ?
B3C C1C H1C 120.4 . . ?
B3C C1C B1C 109.7(9) . . ?
B3C C1C B2C 61.7(8) . . ?
B3C C1C B4C 60.1(7) . . ?
B3C C1C B5C 110.0(8) . . ?
B4C C1C H1C 123.0 . . ?
B4C C1C B1C 107.2(8) . . ?
B4C C1C B2C 109.3(9) . . ?
B4C C1C B5C 58.8(7) . . ?
B5C C1C H1C 119.6 . . ?
B5C C1C B1C 62.1(7) . . ?
B5C C1C B2C 112.5(8) . . ?
C1C B1C H1CA 123.8 . . ?
C1C B1C B2C 59.4(7) . . ?
C1C B1C B5C 58.7(7) . . ?
C1C B1C B6C 106.4(9) . . ?
C1C B1C B7C 105.9(10) . . ?
B2C B1C H1CA 121.4 . . ?
B2C B1C B5C 108.5(10) . . ?
B2C B1C B6C 108.5(11) . . ?
B2C B1C B7C 60.0(7) . . ?
B5C B1C H1CA 121.0 . . ?
B5C B1C B7C 108.9(10) . . ?
B6C B1C H1CA 121.5 . . ?
B6C B1C B5C 61.2(7) . . ?
B6C B1C B7C 60.0(7) . . ?
B7C B1C H1CA 122.0 . . ?
C1C B2C B1C 59.7(7) . . ?
C1C B2C H2C 123.1 . . ?
C1C B2C B3C 56.6(7) . . ?
C1C B2C B7C 107.9(8) . . ?
C1C B2C B8C 105.5(8) . . ?
B1C B2C H2C 121.8 . . ?
B1C B2C B7C 62.2(7) . . ?
B3C B2C B1C 104.6(8) . . ?
B3C B2C H2C 124.5 . . ?
B3C B2C B7C 105.0(8) . . ?
B3C B2C B8C 60.1(7) . . ?
B7C B2C H2C 122.1 . . ?
B8C B2C B1C 106.8(8) . . ?
B8C B2C H2C 123.2 . . ?
B8C B2C B7C 57.1(7) . . ?
C1C B3C B2C 61.7(8) . . ?
C1C B3C H3C 120.0 . . ?
C1C B3C B4C 61.2(7) . . ?
C1C B3C B8C 109.5(10) . . ?
C1C B3C B9C 110.4(9) . . ?
B2C B3C H3C 119.8 . . ?
B2C B3C B8C 60.1(8) . . ?
B2C B3C B9C 111.4(8) . . ?
B4C B3C B2C 110.1(10) . . ?
B4C B3C H3C 121.9 . . ?
B4C B3C B8C 107.9(8) . . ?
B4C B3C B9C 59.1(7) . . ?
B8C B3C H3C 121.4 . . ?
B9C B3C H3C 119.9 . . ?
B9C B3C B8C 62.0(7) . . ?
C1C B4C H4C 121.4 . . ?
C1C B4C B10C 111.1(8) . . ?
B3C B4C C1C 58.7(7) . . ?
B3C B4C H4C 120.6 . . ?
B3C B4C B5C 111.4(9) . . ?
B3C B4C B9C 62.5(7) . . ?
B3C B4C B10C 112.3(8) . . ?
B5C B4C C1C 61.9(7) . . ?
B5C B4C H4C 117.8 . . ?
B5C B4C B10C 62.5(7) . . ?
B9C B4C C1C 111.1(8) . . ?
B9C B4C H4C 117.3 . . ?
B9C B4C B5C 115.6(9) . . ?
B9C B4C B10C 63.4(7) . . ?
B10C B4C H4C 118.7 . . ?
C1C B5C B1C 59.1(7) . . ?
C1C B5C H5C 122.4 . . ?
C1C B5C B6C 105.2(9) . . ?
C1C B5C B10C 106.5(10) . . ?
B1C B5C H5C 123.1 . . ?
B1C B5C B6C 59.3(7) . . ?
B4C B5C C1C 59.2(7) . . ?
B4C B5C B1C 105.1(10) . . ?
B4C B5C H5C 123.8 . . ?
B4C B5C B6C 103.1(10) . . ?
B4C B5C B10C 59.4(7) . . ?
B6C B5C H5C 124.8 . . ?
B10C B5C B1C 105.0(10) . . ?
B10C B5C H5C 123.4 . . ?
B10C B5C B6C 56.6(7) . . ?
B1C B6C B5C 59.5(7) . . ?
B1C B6C H6C 121.8 . . ?
B1C B6C B7C 61.5(7) . . ?
B5C B6C H6C 121.5 . . ?
B7C B6C B5C 108.7(8) . . ?
B7C B6C H6C 121.7 . . ?
B10C B6C B1C 107.7(8) . . ?
B10C B6C B5C 59.7(7) . . ?
B10C B6C H6C 121.4 . . ?
B10C B6C B7C 108.0(9) . . ?
B10C B6C B11C 61.6(8) . . ?
B11C B6C B1C 107.4(9) . . ?
B11C B6C B5C 108.6(10) . . ?
B11C B6C H6C 122.0 . . ?
B11C B6C B7C 57.8(7) . . ?
B1C B7C H7C 124.7 . . ?
B2C B7C B1C 57.8(7) . . ?
B2C B7C B6C 105.5(8) . . ?
B2C B7C H7C 122.4 . . ?
B6C B7C B1C 58.5(7) . . ?
B6C B7C H7C 123.5 . . ?
B8C B7C B1C 105.3(9) . . ?
B8C B7C B2C 59.6(8) . . ?
B8C B7C B6C 107.5(9) . . ?
B8C B7C H7C 121.2 . . ?
B8C B7C B11C 63.0(8) . . ?
B11C B7C B1C 105.0(9) . . ?
B11C B7C B2C 109.0(9) . . ?
B11C B7C B6C 57.9(7) . . ?
B11C B7C H7C 121.3 . . ?
B2C B8C B3C 59.8(7) . . ?
B2C B8C H8CA 120.2 . . ?
B2C B8C B9C 108.7(10) . . ?
B2C B8C B11C 108.6(10) . . ?
B3C B8C H8CA 122.7 . . ?
B3C B8C B9C 58.9(6) . . ?
B3C B8C B11C 105.9(9) . . ?
B7C B8C B2C 63.3(8) . . ?
B7C B8C B3C 109.6(11) . . ?
B7C B8C H8CA 120.0 . . ?
B7C B8C B9C 109.2(9) . . ?
B7C B8C B11C 58.9(7) . . ?
B9C B8C H8CA 121.5 . . ?
B11C B8C H8CA 123.0 . . ?
B11C B8C B9C 60.2(7) . . ?
B3C B9C B8C 59.2(7) . . ?
B3C B9C H9CA 123.1 . . ?
B3C B9C B10C 105.6(10) . . ?
B3C B9C B11C 105.7(9) . . ?
B4C B9C B3C 58.5(7) . . ?
B4C B9C B8C 105.3(10) . . ?
B4C B9C H9CA 123.8 . . ?
B4C B9C B10C 58.9(7) . . ?
B4C B9C B11C 104.7(10) . . ?
B8C B9C H9CA 122.7 . . ?
B10C B9C B8C 106.1(10) . . ?
B10C B9C H9CA 123.0 . . ?
B10C B9C B11C 58.6(7) . . ?
B11C B9C B8C 59.5(7) . . ?
B11C B9C H9CA 123.4 . . ?
B4C B10C B5C 58.1(7) . . ?
B4C B10C B9C 57.6(7) . . ?
B4C B10C H10D 124.5 . . ?
B4C B10C B11C 105.6(7) . . ?
B5C B10C B9C 107.1(8) . . ?
B5C B10C H10D 120.5 . . ?
B6C B10C B4C 107.6(8) . . ?
B6C B10C B5C 63.7(8) . . ?
B6C B10C B9C 109.0(8) . . ?
B6C B10C H10D 120.2 . . ?
B6C B10C B11C 59.5(8) . . ?
B9C B10C H10D 122.1 . . ?
B11C B10C B5C 110.0(9) . . ?
B11C B10C B9C 61.0(7) . . ?
B11C B10C H10D 121.6 . . ?
B6C B11C B8C 108.7(9) . . ?
B6C B11C B9C 108.0(9) . . ?
B6C B11C B10C 58.9(8) . . ?
B6C B11C H11C 120.7 . . ?
B7C B11C B6C 64.3(8) . . ?
B7C B11C B8C 58.2(7) . . ?
B7C B11C B9C 108.6(8) . . ?
B7C B11C B10C 111.0(10) . . ?
B7C B11C H11C 119.8 . . ?
B8C B11C B9C 60.3(6) . . ?
B8C B11C H11C 122.5 . . ?
B9C B11C H11C 121.7 . . ?
B10C B11C B8C 108.2(8) . . ?
B10C B11C B9C 60.4(7) . . ?
B10C B11C H11C 121.2 . . ?

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 C1 C2 -10.3(5) . . . . ?
Pd1 P1 C1 C6 168.2(5) . . . . ?
Pd1 P1 C11 C12 40.0(5) . . . . ?
Pd1 P1 C11 C13 165.9(4) . . . . ?
Pd1 P1 C14 C15 -41.5(6) . . . . ?
Pd1 P1 C14 C16 83.9(6) . . . . ?
Pd1 P2 C18 C17 -13.0(5) . . . . ?
Pd1 P2 C18 C19 167.5(5) . . . . ?
Pd1 P2 C23 C24 161.5(5) . . . . ?
Pd1 P2 C23 C25 34.9(6) . . . . ?
Pd1 P2 C26 C27 -40.4(6) . . . . ?
Pd1 P2 C26 C28 83.6(6) . . . . ?
Pd1 N1 C2 C1 18.1(7) . . . . ?
Pd1 N1 C2 C3 -155.3(5) . . . . ?
Pd1 N1 C17 C18 22.2(8) . . . . ?
Pd1 N1 C17 C22 -155.9(6) . . . . ?
P1 C1 C2 N1 -3.1(7) . . . . ?
P1 C1 C2 C3 170.5(5) . . . . ?
P1 C1 C6 C5 -173.8(5) . . . . ?
P2 C18 C19 C20 179.6(6) . . . . ?
N1 C2 C3 C4 178.2(6) . . . . ?
N1 C17 C18 P2 -3.1(8) . . . . ?
N1 C17 C18 C19 176.4(6) . . . . ?
N1 C17 C22 C21 -176.5(7) . . . . ?
C1 P1 C11 C12 -68.1(5) . . . . ?
C1 P1 C11 C13 57.9(5) . . . . ?
C1 P1 C14 C15 67.7(5) . . . . ?
C1 P1 C14 C16 -166.9(5) . . . . ?
C1 C2 C3 C4 4.8(10) . . . . ?
C2 N1 C17 C18 -166.0(6) . . . . ?
C2 N1 C17 C22 16.0(10) . . . . ?
C2 C1 C6 C5 4.6(9) . . . . ?
C2 C3 C4 C5 2.2(11) . . . . ?
C3 C4 C5 C6 -5.6(10) . . . . ?
C3 C4 C5 C7 178.3(7) . . . . ?
C4 C5 C6 C1 2.2(9) . . . . ?
C4 C5 C7 C8 -38.3(11) . . . . ?
C4 C5 C7 C9 83.3(10) . . . . ?
C4 C5 C7 C10 -160.0(8) . . . . ?
C6 C1 C2 N1 178.4(5) . . . . ?
C6 C1 C2 C3 -8.1(9) . . . . ?
C6 C5 C7 C8 145.8(9) . . . . ?
C6 C5 C7 C9 -92.6(10) . . . . ?
C6 C5 C7 C10 24.1(11) . . . . ?
C7 C5 C6 C1 178.2(6) . . . . ?
C11 P1 C1 C2 108.4(5) . . . . ?
C11 P1 C1 C6 -73.2(6) . . . . ?
C11 P1 C14 C15 -175.6(5) . . . . ?
C11 P1 C14 C16 -50.1(6) . . . . ?
C14 P1 C1 C2 -135.2(5) . . . . ?
C14 P1 C1 C6 43.3(6) . . . . ?
C14 P1 C11 C12 177.4(4) . . . . ?
C14 P1 C11 C13 -56.6(5) . . . . ?
C17 N1 C2 C1 -153.8(6) . . . . ?
C17 N1 C2 C3 32.7(9) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C18 P2 C23 C24 55.0(6) . . . . ?
C18 P2 C23 C25 -71.6(6) . . . . ?
C18 P2 C26 C27 67.9(6) . . . . ?
C18 P2 C26 C28 -168.1(5) . . . . ?
C18 C17 C22 C21 5.5(11) . . . . ?
C18 C19 C20 C20 -178.2(9) . . . 2_666 ?
C18 C19 C20 C21 4.9(11) . . . . ?
C19 C20 C21 C22 -4.9(13) . . . . ?
C20 C20 C21 C22 178.2(10) 2_666 . . . ?
C20 C21 C22 C17 -0.3(13) . . . . ?
C22 C17 C18 P2 175.1(5) . . . . ?
C22 C17 C18 C19 -5.4(10) . . . . ?
C23 P2 C18 C17 105.9(5) . . . . ?
C23 P2 C18 C19 -73.6(6) . . . . ?
C23 P2 C26 C27 -176.8(6) . . . . ?
C23 P2 C26 C28 -52.8(6) . . . . ?
C26 P2 C18 C17 -137.7(5) . . . . ?
C26 P2 C18 C19 42.9(7) . . . . ?
C26 P2 C23 C24 -59.4(6) . . . . ?
C26 P2 C23 C25 174.0(5) . . . . ?
C1C B1C B2C B3C -35.7(8) . . . . ?
C1C B1C B2C B7C -135.2(9) . . . . ?
C1C B1C B2C B8C -98.4(9) . . . . ?
C1C B1C B5C B4C 38.8(8) . . . . ?
C1C B1C B5C B6C 135.3(11) . . . . ?
C1C B1C B5C B10C 100.5(10) . . . . ?
C1C B1C B6C B5C -38.8(10) . . . . ?
C1C B1C B6C B7C 99.2(11) . . . . ?
C1C B1C B6C B10C -2.1(13) . . . . ?
C1C B1C B6C B11C 62.9(12) . . . . ?
C1C B1C B7C B2C 39.1(7) . . . . ?
C1C B1C B7C B6C -100.1(9) . . . . ?
C1C B1C B7C B8C 1.4(10) . . . . ?
C1C B1C B7C B11C -64.2(10) . . . . ?
C1C B2C B3C B4C -38.7(8) . . . . ?
C1C B2C B3C B8C -138.4(8) . . . . ?
C1C B2C B3C B9C -102.4(10) . . . . ?
C1C B2C B7C B1C -39.7(9) . . . . ?
C1C B2C B7C B6C -4.3(13) . . . . ?
C1C B2C B7C B8C 97.2(10) . . . . ?
C1C B2C B7C B11C 56.5(13) . . . . ?
C1C B2C B8C B3C 35.1(8) . . . . ?
C1C B2C B8C B7C -101.6(9) . . . . ?
C1C B2C B8C B9C 1.0(11) . . . . ?
C1C B2C B8C B11C -62.9(10) . . . . ?
C1C B3C B4C B5C -33.9(8) . . . . ?
C1C B3C B4C B9C -142.5(9) . . . . ?
C1C B3C B4C B10C -101.9(10) . . . . ?
C1C B3C B8C B2C -38.3(8) . . . . ?
C1C B3C B8C B7C 2.2(11) . . . . ?
C1C B3C B8C B9C 103.3(9) . . . . ?
C1C B3C B8C B11C 64.2(11) . . . . ?
C1C B3C B9C B4C 34.7(8) . . . . ?
C1C B3C B9C B8C -101.9(10) . . . . ?
C1C B3C B9C B10C -2.1(11) . . . . ?
C1C B3C B9C B11C -63.2(11) . . . . ?
C1C B4C B5C B1C -38.8(8) . . . . ?
C1C B4C B5C B6C -100.0(9) . . . . ?
C1C B4C B5C B10C -137.5(9) . . . . ?
C1C B4C B9C B3C -33.9(8) . . . . ?
C1C B4C B9C B8C 3.9(11) . . . . ?
C1C B4C B9C B10C 103.8(9) . . . . ?
C1C B4C B9C B11C 65.7(9) . . . . ?
C1C B4C B10C B5C 39.7(9) . . . . ?
C1C B4C B10C B6C -2.1(13) . . . . ?
C1C B4C B10C B9C -103.8(10) . . . . ?
C1C B4C B10C B11C -64.4(12) . . . . ?
C1C B5C B6C B1C 38.7(10) . . . . ?
C1C B5C B6C B7C 0.4(13) . . . . ?
C1C B5C B6C B10C -100.0(10) . . . . ?
C1C B5C B6C B11C -61.0(11) . . . . ?
C1C B5C B10C B4C -37.3(8) . . . . ?
C1C B5C B10C B6C 97.6(9) . . . . ?
C1C B5C B10C B9C -5.6(11) . . . . ?
C1C B5C B10C B11C 59.1(11) . . . . ?
B1C C1C B2C B3C 137.4(9) . . . . ?
B1C C1C B2C B7C 40.9(9) . . . . ?
B1C C1C B2C B8C 100.7(9) . . . . ?
B1C C1C B3C B2C -38.9(7) . . . . ?
B1C C1C B3C B4C 99.0(8) . . . . ?
B1C C1C B3C B8C -1.3(10) . . . . ?
B1C C1C B3C B9C 65.1(10) . . . . ?
B1C C1C B4C B3C -103.2(10) . . . . ?
B1C C1C B4C B5C 40.7(9) . . . . ?
B1C C1C B4C B9C -67.9(11) . . . . ?
B1C C1C B4C B10C 0.7(13) . . . . ?
B1C C1C B5C B4C -135.2(10) . . . . ?
B1C C1C B5C B6C -38.8(10) . . . . ?
B1C C1C B5C B10C -97.9(10) . . . . ?
B1C B2C B3C C1C 37.1(8) . . . . ?
B1C B2C B3C B4C -1.6(12) . . . . ?
B1C B2C B3C B8C -101.2(9) . . . . ?
B1C B2C B3C B9C -65.2(12) . . . . ?
B1C B2C B7C B6C 35.4(9) . . . . ?
B1C B2C B7C B8C 136.8(9) . . . . ?
B1C B2C B7C B11C 96.2(10) . . . . ?
B1C B2C B8C B3C 97.5(9) . . . . ?
B1C B2C B8C B7C -39.2(8) . . . . ?
B1C B2C B8C B9C 63.4(11) . . . . ?
B1C B2C B8C B11C -0.6(11) . . . . ?
B1C B5C B6C B7C -38.3(10) . . . . ?
B1C B5C B6C B10C -138.7(10) . . . . ?
B1C B5C B6C B11C -99.7(10) . . . . ?
B1C B5C B10C B4C -98.9(9) . . . . ?
B1C B5C B10C B6C 35.9(8) . . . . ?
B1C B5C B10C B9C -67.3(10) . . . . ?
B1C B5C B10C B11C -2.5(11) . . . . ?
B1C B6C B7C B2C -35.1(9) . . . . ?
B1C B6C B7C B8C -97.5(10) . . . . ?
B1C B6C B7C B11C -138.1(9) . . . . ?
B1C B6C B10C B4C 2.6(13) . . . . ?
B1C B6C B10C B5C -36.6(9) . . . . ?
B1C B6C B10C B9C 63.6(12) . . . . ?
B1C B6C B10C B11C 100.7(10) . . . . ?
B1C B6C B11C B7C 38.0(8) . . . . ?
B1C B6C B11C B8C -0.7(12) . . . . ?
B1C B6C B11C B9C -64.5(10) . . . . ?
B1C B6C B11C B10C -101.1(9) . . . . ?
B1C B7C B8C B2C 36.9(7) . . . . ?
B1C B7C B8C B3C -2.1(10) . . . . ?
B1C B7C B8C B9C -64.9(11) . . . . ?
B1C B7C B8C B11C -99.4(9) . . . . ?
B1C B7C B11C B6C -36.1(8) . . . . ?
B1C B7C B11C B8C 99.7(9) . . . . ?
B1C B7C B11C B9C 65.4(11) . . . . ?
B1C B7C B11C B10C 0.8(11) . . . . ?
B2C C1C B1C B5C -142.1(10) . . . . ?
B2C C1C B1C B6C -102.1(11) . . . . ?
B2C C1C B1C B7C -39.3(8) . . . . ?
B2C C1C B3C B4C 137.9(8) . . . . ?
B2C C1C B3C B8C 37.6(7) . . . . ?
B2C C1C B3C B9C 104.0(9) . . . . ?
B2C C1C B4C B3C -38.7(8) . . . . ?
B2C C1C B4C B5C 105.2(9) . . . . ?
B2C C1C B4C B9C -3.4(11) . . . . ?
B2C C1C B4C B10C 65.2(11) . . . . ?
B2C C1C B5C B1C 35.5(10) . . . . ?
B2C C1C B5C B4C -99.7(10) . . . . ?
B2C C1C B5C B6C -3.3(14) . . . . ?
B2C C1C B5C B10C -62.3(12) . . . . ?
B2C B1C B5C C1C -33.9(9) . . . . ?
B2C B1C B5C B4C 5.0(12) . . . . ?
B2C B1C B5C B6C 101.4(11) . . . . ?
B2C B1C B5C B10C 66.7(11) . . . . ?
B2C B1C B6C B5C -101.4(11) . . . . ?
B2C B1C B6C B7C 36.7(8) . . . . ?
B2C B1C B6C B10C -64.7(12) . . . . ?
B2C B1C B6C B11C 0.3(12) . . . . ?
B2C B1C B7C B6C -139.1(10) . . . . ?
B2C B1C B7C B8C -37.7(8) . . . . ?
B2C B1C B7C B11C -103.2(9) . . . . ?
B2C B3C B4C C1C 39.0(8) . . . . ?
B2C B3C B4C B5C 5.1(12) . . . . ?
B2C B3C B4C B9C -103.5(10) . . . . ?
B2C B3C B4C B10C -62.9(12) . . . . ?
B2C B3C B8C B7C 40.6(8) . . . . ?
B2C B3C B8C B9C 141.7(10) . . . . ?
B2C B3C B8C B11C 102.6(11) . . . . ?
B2C B3C B9C B4C 101.3(11) . . . . ?
B2C B3C B9C B8C -35.3(10) . . . . ?
B2C B3C B9C B10C 64.5(11) . . . . ?
B2C B3C B9C B11C 3.4(13) . . . . ?
B2C B7C B8C B3C -39.0(7) . . . . ?
B2C B7C B8C B9C -101.8(10) . . . . ?
B2C B7C B8C B11C -136.2(9) . . . . ?
B2C B7C B11C B6C -96.7(10) . . . . ?
B2C B7C B11C B8C 39.1(9) . . . . ?
B2C B7C B11C B9C 4.8(13) . . . . ?
B2C B7C B11C B10C -59.8(12) . . . . ?
B2C B8C B9C B3C 34.5(9) . . . . ?
B2C B8C B9C B4C -3.0(11) . . . . ?
B2C B8C B9C B10C -64.4(10) . . . . ?
B2C B8C B9C B11C -101.2(11) . . . . ?
B2C B8C B11C B6C 0.8(11) . . . . ?
B2C B8C B11C B7C -40.7(9) . . . . ?
B2C B8C B11C B9C 101.3(10) . . . . ?
B2C B8C B11C B10C 63.2(12) . . . . ?
B3C C1C B1C B2C 39.3(8) . . . . ?
B3C C1C B1C B5C -102.8(9) . . . . ?
B3C C1C B1C B6C -62.8(11) . . . . ?
B3C C1C B1C B7C 0.0(10) . . . . ?
B3C C1C B2C B1C -137.4(9) . . . . ?
B3C C1C B2C B7C -96.5(10) . . . . ?
B3C C1C B2C B8C -36.7(8) . . . . ?
B3C C1C B4C B5C 143.9(9) . . . . ?
B3C C1C B4C B9C 35.4(8) . . . . ?
B3C C1C B4C B10C 104.0(10) . . . . ?
B3C C1C B5C B1C 102.3(10) . . . . ?
B3C C1C B5C B4C -32.9(8) . . . . ?
B3C C1C B5C B6C 63.5(11) . . . . ?
B3C C1C B5C B10C 4.4(11) . . . . ?
B3C B2C B7C B1C -98.8(10) . . . . ?
B3C B2C B7C B6C -63.4(12) . . . . ?
B3C B2C B7C B8C 38.0(9) . . . . ?
B3C B2C B7C B11C -2.6(13) . . . . ?
B3C B2C B8C B7C -136.7(9) . . . . ?
B3C B2C B8C B9C -34.1(8) . . . . ?
B3C B2C B8C B11C -98.0(9) . . . . ?
B3C B4C B5C C1C 32.7(8) . . . . ?
B3C B4C B5C B1C -6.1(12) . . . . ?
B3C B4C B5C B6C -67.4(10) . . . . ?
B3C B4C B5C B10C -104.8(9) . . . . ?
B3C B4C B9C B8C 37.7(8) . . . . ?
B3C B4C B9C B10C 137.6(9) . . . . ?
B3C B4C B9C B11C 99.6(9) . . . . ?
B3C B4C B10C B5C 103.4(11) . . . . ?
B3C B4C B10C B6C 61.5(13) . . . . ?
B3C B4C B10C B9C -40.2(10) . . . . ?
B3C B4C B10C B11C -0.8(13) . . . . ?
B3C B8C B9C B4C -37.4(8) . . . . ?
B3C B8C B9C B10C -98.9(10) . . . . ?
B3C B8C B9C B11C -135.7(11) . . . . ?
B3C B8C B11C B6C -62.1(12) . . . . ?
B3C B8C B11C B7C -103.6(11) . . . . ?
B3C B8C B11C B9C 38.4(9) . . . . ?
B3C B8C B11C B10C 0.3(14) . . . . ?
B3C B9C B10C B4C 36.6(8) . . . . ?
B3C B9C B10C B5C 4.8(11) . . . . ?
B3C B9C B10C B6C -62.6(10) . . . . ?
B3C B9C B10C B11C -99.1(9) . . . . ?
B3C B9C B11C B6C 63.1(10) . . . . ?
B3C B9C B11C B7C -5.0(13) . . . . ?
B3C B9C B11C B8C -38.5(9) . . . . ?
B3C B9C B11C B10C 99.0(10) . . . . ?
B4C C1C B1C B2C 103.0(10) . . . . ?
B4C C1C B1C B5C -39.1(10) . . . . ?
B4C C1C B1C B6C 0.9(13) . . . . ?
B4C C1C B1C B7C 63.6(10) . . . . ?
B4C C1C B2C B1C -99.4(9) . . . . ?
B4C C1C B2C B3C 38.0(8) . . . . ?
B4C C1C B2C B7C -58.5(12) . . . . ?
B4C C1C B2C B8C 1.3(11) . . . . ?
B4C C1C B3C B2C -137.9(8) . . . . ?
B4C C1C B3C B8C -100.3(8) . . . . ?
B4C C1C B3C B9C -33.9(8) . . . . ?
B4C C1C B5C B1C 135.2(10) . . . . ?
B4C C1C B5C B6C 96.4(11) . . . . ?
B4C C1C B5C B10C 37.3(8) . . . . ?
B4C B3C B8C B2C -103.4(10) . . . . ?
B4C B3C B8C B7C -62.8(12) . . . . ?
B4C B3C B8C B9C 38.3(9) . . . . ?
B4C B3C B8C B11C -0.8(14) . . . . ?
B4C B3C B9C B8C -136.6(10) . . . . ?
B4C B3C B9C B10C -36.8(8) . . . . ?
B4C B3C B9C B11C -97.9(10) . . . . ?
B4C B5C B6C B1C 100.0(10) . . . . ?
B4C B5C B6C B7C 61.6(11) . . . . ?
B4C B5C B6C B10C -38.8(7) . . . . ?
B4C B5C B6C B11C 0.2(10) . . . . ?
B4C B5C B10C B6C 134.9(9) . . . . ?
B4C B5C B10C B9C 31.7(8) . . . . ?
B4C B5C B10C B11C 96.4(9) . . . . ?
B4C B9C B10C B5C -31.9(8) . . . . ?
B4C B9C B10C B6C -99.3(9) . . . . ?
B4C B9C B10C B11C -135.7(9) . . . . ?
B4C B9C B11C B6C 2.3(10) . . . . ?
B4C B9C B11C B7C -65.8(10) . . . . ?
B4C B9C B11C B8C -99.3(9) . . . . ?
B4C B9C B11C B10C 38.2(7) . . . . ?
B4C B10C B11C B6C 101.6(9) . . . . ?
B4C B10C B11C B7C 62.3(12) . . . . ?
B4C B10C B11C B8C 0.3(13) . . . . ?
B4C B10C B11C B9C -37.8(9) . . . . ?
B5C C1C B1C B2C 142.1(10) . . . . ?
B5C C1C B1C B6C 40.0(10) . . . . ?
B5C C1C B1C B7C 102.8(10) . . . . ?
B5C C1C B2C B1C -36.0(10) . . . . ?
B5C C1C B2C B3C 101.4(10) . . . . ?
B5C C1C B2C B7C 4.9(14) . . . . ?
B5C C1C B2C B8C 64.7(12) . . . . ?
B5C C1C B3C B2C -105.5(9) . . . . ?
B5C C1C B3C B4C 32.4(8) . . . . ?
B5C C1C B3C B8C -67.8(10) . . . . ?
B5C C1C B3C B9C -1.4(11) . . . . ?
B5C C1C B4C B3C -143.9(9) . . . . ?
B5C C1C B4C B9C -108.6(10) . . . . ?
B5C C1C B4C B10C -40.0(9) . . . . ?
B5C B1C B2C C1C 33.6(8) . . . . ?
B5C B1C B2C B3C -2.1(12) . . . . ?
B5C B1C B2C B7C -101.6(10) . . . . ?
B5C B1C B2C B8C -64.8(11) . . . . ?
B5C B1C B6C B7C 138.1(10) . . . . ?
B5C B1C B6C B10C 36.7(10) . . . . ?
B5C B1C B6C B11C 101.7(11) . . . . ?
B5C B1C B7C B2C 100.9(10) . . . . ?
B5C B1C B7C B6C -38.3(9) . . . . ?
B5C B1C B7C B8C 63.1(10) . . . . ?
B5C B1C B7C B11C -2.4(11) . . . . ?
B5C B4C B9C B3C -101.9(10) . . . . ?
B5C B4C B9C B8C -64.2(10) . . . . ?
B5C B4C B9C B10C 35.7(8) . . . . ?
B5C B4C B9C B11C -2.3(10) . . . . ?
B5C B4C B10C B6C -41.8(9) . . . . ?
B5C B4C B10C B9C -143.6(9) . . . . ?
B5C B4C B10C B11C -104.2(10) . . . . ?
B5C B6C B7C B1C 37.5(10) . . . . ?
B5C B6C B7C B2C 2.4(13) . . . . ?
B5C B6C B7C B8C -60.0(13) . . . . ?
B5C B6C B7C B11C -100.6(11) . . . . ?
B5C B6C B10C B4C 39.2(9) . . . . ?
B5C B6C B10C B9C 100.2(9) . . . . ?
B5C B6C B10C B11C 137.3(8) . . . . ?
B5C B6C B11C B7C 100.9(8) . . . . ?
B5C B6C B11C B8C 62.3(10) . . . . ?
B5C B6C B11C B9C -1.6(10) . . . . ?
B5C B6C B11C B10C -38.2(7) . . . . ?
B5C B10C B11C B6C 40.3(8) . . . . ?
B5C B10C B11C B7C 1.1(12) . . . . ?
B5C B10C B11C B8C -60.9(12) . . . . ?
B5C B10C B11C B9C -99.0(9) . . . . ?
B6C B1C B2C C1C 98.5(10) . . . . ?
B6C B1C B2C B3C 62.8(11) . . . . ?
B6C B1C B2C B7C -36.7(8) . . . . ?
B6C B1C B2C B8C 0.1(11) . . . . ?
B6C B1C B5C C1C -135.3(11) . . . . ?
B6C B1C B5C B4C -96.4(10) . . . . ?
B6C B1C B5C B10C -34.8(9) . . . . ?
B6C B1C B7C B2C 139.1(10) . . . . ?
B6C B1C B7C B8C 101.4(9) . . . . ?
B6C B1C B7C B11C 35.9(8) . . . . ?
B6C B5C B10C B4C -134.9(9) . . . . ?
B6C B5C B10C B9C -103.2(9) . . . . ?
B6C B5C B10C B11C -38.5(8) . . . . ?
B6C B7C B8C B2C 98.0(9) . . . . ?
B6C B7C B8C B3C 59.0(11) . . . . ?
B6C B7C B8C B9C -3.7(12) . . . . ?
B6C B7C B8C B11C -38.2(8) . . . . ?
B6C B7C B11C B8C 135.9(9) . . . . ?
B6C B7C B11C B9C 101.5(10) . . . . ?
B6C B7C B11C B10C 36.9(8) . . . . ?
B6C B10C B11C B7C -39.2(8) . . . . ?
B6C B10C B11C B8C -101.3(10) . . . . ?
B6C B10C B11C B9C -139.4(8) . . . . ?
B7C B1C B2C C1C 135.2(9) . . . . ?
B7C B1C B2C B3C 99.5(9) . . . . ?
B7C B1C B2C B8C 36.9(8) . . . . ?
B7C B1C B5C C1C -97.5(10) . . . . ?
B7C B1C B5C B4C -58.7(10) . . . . ?
B7C B1C B5C B6C 37.7(9) . . . . ?
B7C B1C B5C B10C 3.0(11) . . . . ?
B7C B1C B6C B5C -138.1(10) . . . . ?
B7C B1C B6C B10C -101.4(10) . . . . ?
B7C B1C B6C B11C -36.4(8) . . . . ?
B7C B2C B3C C1C 101.7(9) . . . . ?
B7C B2C B3C B4C 63.0(12) . . . . ?
B7C B2C B3C B8C -36.6(9) . . . . ?
B7C B2C B3C B9C -0.6(13) . . . . ?
B7C B2C B8C B3C 136.7(9) . . . . ?
B7C B2C B8C B9C 102.6(9) . . . . ?
B7C B2C B8C B11C 38.7(8) . . . . ?
B7C B6C B10C B4C -62.4(11) . . . . ?
B7C B6C B10C B5C -101.6(9) . . . . ?
B7C B6C B10C B9C -1.4(11) . . . . ?
B7C B6C B10C B11C 35.7(8) . . . . ?
B7C B6C B11C B8C -38.6(8) . . . . ?
B7C B6C B11C B9C -102.5(8) . . . . ?
B7C B6C B11C B10C -139.0(8) . . . . ?
B7C B8C B9C B3C 101.8(11) . . . . ?
B7C B8C B9C B4C 64.4(11) . . . . ?
B7C B8C B9C B10C 2.9(12) . . . . ?
B7C B8C B9C B11C -33.9(9) . . . . ?
B7C B8C B11C B6C 41.4(9) . . . . ?
B7C B8C B11C B9C 142.0(11) . . . . ?
B7C B8C B11C B10C 103.8(11) . . . . ?
B8C B2C B3C C1C 138.4(8) . . . . ?
B8C B2C B3C B4C 99.6(9) . . . . ?
B8C B2C B3C B9C 36.0(9) . . . . ?
B8C B2C B7C B1C -136.8(9) . . . . ?
B8C B2C B7C B6C -101.5(10) . . . . ?
B8C B2C B7C B11C -40.7(9) . . . . ?
B8C B3C B4C C1C 102.9(10) . . . . ?
B8C B3C B4C B5C 69.0(12) . . . . ?
B8C B3C B4C B9C -39.6(10) . . . . ?
B8C B3C B4C B10C 1.0(14) . . . . ?
B8C B3C B9C B4C 136.6(10) . . . . ?
B8C B3C B9C B10C 99.7(10) . . . . ?
B8C B3C B9C B11C 38.7(9) . . . . ?
B8C B7C B11C B6C -135.9(9) . . . . ?
B8C B7C B11C B9C -34.3(9) . . . . ?
B8C B7C B11C B10C -98.9(9) . . . . ?
B8C B9C B10C B4C 98.4(9) . . . . ?
B8C B9C B10C B5C 66.5(10) . . . . ?
B8C B9C B10C B6C -0.9(11) . . . . ?
B8C B9C B10C B11C -37.3(8) . . . . ?
B8C B9C B11C B6C 101.6(10) . . . . ?
B8C B9C B11C B7C 33.5(10) . . . . ?
B8C B9C B11C B10C 137.5(10) . . . . ?
B9C B3C B4C C1C 142.5(9) . . . . ?
B9C B3C B4C B5C 108.6(10) . . . . ?
B9C B3C B4C B10C 40.7(10) . . . . ?
B9C B3C B8C B2C -141.7(10) . . . . ?
B9C B3C B8C B7C -101.1(10) . . . . ?
B9C B3C B8C B11C -39.1(10) . . . . ?
B9C B4C B5C C1C 101.4(9) . . . . ?
B9C B4C B5C B1C 62.6(11) . . . . ?
B9C B4C B5C B6C 1.3(11) . . . . ?
B9C B4C B5C B10C -36.1(8) . . . . ?
B9C B4C B10C B5C 143.6(9) . . . . ?
B9C B4C B10C B6C 101.7(10) . . . . ?
B9C B4C B10C B11C 39.4(9) . . . . ?
B9C B8C B11C B6C -100.6(10) . . . . ?
B9C B8C B11C B7C -142.0(11) . . . . ?
B9C B8C B11C B10C -38.2(10) . . . . ?
B9C B10C B11C B6C 139.4(8) . . . . ?
B9C B10C B11C B7C 100.1(9) . . . . ?
B9C B10C B11C B8C 38.1(9) . . . . ?
B10C B4C B5C C1C 137.5(9) . . . . ?
B10C B4C B5C B1C 98.7(9) . . . . ?
B10C B4C B5C B6C 37.4(7) . . . . ?
B10C B4C B9C B3C -137.6(9) . . . . ?
B10C B4C B9C B8C -99.9(9) . . . . ?
B10C B4C B9C B11C -38.0(7) . . . . ?
B10C B5C B6C B1C 138.7(10) . . . . ?
B10C B5C B6C B7C 100.4(11) . . . . ?
B10C B5C B6C B11C 39.0(8) . . . . ?
B10C B6C B7C B1C 100.7(9) . . . . ?
B10C B6C B7C B2C 65.6(11) . . . . ?
B10C B6C B7C B8C 3.2(12) . . . . ?
B10C B6C B7C B11C -37.3(8) . . . . ?
B10C B6C B11C B7C 139.0(8) . . . . ?
B10C B6C B11C B8C 100.4(8) . . . . ?
B10C B6C B11C B9C 36.6(7) . . . . ?
B10C B9C B11C B6C -35.9(8) . . . . ?
B10C B9C B11C B7C -104.0(10) . . . . ?
B10C B9C B11C B8C -137.5(10) . . . . ?
B11C B6C B7C B1C 138.1(9) . . . . ?
B11C B6C B7C B2C 103.0(10) . . . . ?
B11C B6C B7C B8C 40.6(9) . . . . ?
B11C B6C B10C B4C -98.1(9) . . . . ?
B11C B6C B10C B5C -137.3(8) . . . . ?
B11C B6C B10C B9C -37.1(8) . . . . ?
B11C B7C B8C B2C 136.2(9) . . . . ?
B11C B7C B8C B3C 97.2(9) . . . . ?
B11C B7C B8C B9C 34.4(9) . . . . ?
B11C B8C B9C B3C 135.7(11) . . . . ?
B11C B8C B9C B4C 98.3(10) . . . . ?
B11C B8C B9C B10C 36.8(8) . . . . ?
B11C B9C B10C B4C 135.7(9) . . . . ?
B11C B9C B10C B5C 103.8(9) . . . . ?
B11C B9C B10C B6C 36.4(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.576 -0.076 0.076 831.5 284.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_chy968              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.239 Report
RESPONSE: The crystal was kept cold in the mother liquor.
The crystal and was very unstable, possibly due to loss
of solvent, at room temperature, and was quickly tranfered
to the cryostream maintained at 140 K. In spite, we saw
significant deterioration of the quality of the crytal
and hence the quality of the data. The structure showed
presence of partially occupied and/or disordered solvent
molecules; both dichloromethane and pentane. Our efforts
to model the solvents resulted in high reliability factors.
For the final refinement cycles, these solvent molecules
were MASKed using OLEX2.
;
# start Validation Reply Form
_vrf_RINTA01_chy968              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was kept cold in the mother liquor.
The crystal and was very unstable, possibly due to loss
of solvent, at room temperature, and was quickly tranfered
to the cryostream maintained at 140 K. In spite, we saw
significant deterioration of the quality of the crytal
and hence the quality of the data. The structure showed
presence of partially occupied and/or disordered solvent
molecules; both dichloromethane and pentane. Our efforts
to model the solvents resulted in high reliability factors.
For the final refinement cycles, these solvent molecules
were MASKed using OLEX2. 
;
####################################################################### 
# 
# 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_cy956
_audit_block_doi                 10.5517/ccdc.csd.cc2299mb
_database_code_depnum_ccdc_archive 'CCDC 1915571'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H82 Cl2 N2 P4 Pd2, C H12 B11'
_chemical_formula_sum            'C51 H94 B11 Cl2 N2 P4 Pd2'
_chemical_formula_weight         1261.77
_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'
Cl Cl 0.1484 0.1585 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.563(3)
_cell_length_b                   12.1098(16)
_cell_length_c                   30.128(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.194(4)
_cell_angle_gamma                90
_cell_volume                     8046.3(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      21.908
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.8088. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.376
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19381
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.999
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3335
_reflns_number_total             3755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    ?
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+395.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H5A of B5, H2 of B2, H3A of B3, H4 of B4
 At 1.5 times of:
  All C(H,H,H) groups, H6A of B6
2. Shared sites
{C1A, B1}
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C1A) = Uanis(B1)
Uanis(C17) = Uanis(C19)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: C1A(0.5) B1(0.5)
6.a Riding coordinates:
 C1A(H1A), B2(H2), B4(H4), B5(H5A), B6(H6A)
6.b Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C20(H20), C23(H23)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C17(H17)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
6.e Boron cage BH refined with riding coordinates:
 B3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.66139(5) 0.53118(8) 0.52232(3) 0.0252(4) Uani 1 1 d . U . . .
Cl1 Cl 0.60824(14) 0.6771(3) 0.48559(10) 0.0294(8) Uani 1 1 d . U . . .
P1 P 0.60827(15) 0.5150(3) 0.57929(10) 0.0250(8) Uani 1 1 d . U . . .
P2 P 0.72682(17) 0.5048(3) 0.47433(11) 0.0323(9) Uani 1 1 d . U . . .
N1 N 0.7075(4) 0.4005(8) 0.5544(3) 0.020(2) Uani 1 1 d . U . . .
C1 C 0.7104(5) 0.3890(10) 0.6025(4) 0.022(2) Uani 1 1 d . U . . .
C2 C 0.6656(6) 0.4442(10) 0.6201(4) 0.026(2) Uani 1 1 d . U . . .
C3 C 0.6684(6) 0.4401(10) 0.6667(4) 0.027(3) Uani 1 1 d . U . . .
H3 H 0.637090 0.473346 0.678823 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7160(6) 0.3884(11) 0.6957(4) 0.031(2) Uani 1 1 d . U . . .
C5 C 0.7586(6) 0.3384(10) 0.6767(4) 0.028(3) Uani 1 1 d . U . . .
H5 H 0.791111 0.301604 0.696319 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7576(5) 0.3378(10) 0.6319(4) 0.024(3) Uani 1 1 d . U . . .
H6 H 0.789076 0.302644 0.620598 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7158(7) 0.3909(12) 0.7469(4) 0.042(3) Uani 1 1 d . U . . .
C8 C 0.7632(8) 0.3205(15) 0.7735(5) 0.071(5) Uani 1 1 d . U . . .
H8A H 0.759370 0.245500 0.761075 0.106 Uiso 1 1 calc GR . . . .
H8B H 0.758744 0.318713 0.805195 0.106 Uiso 1 1 calc GR . . . .
H8C H 0.803163 0.350356 0.772191 0.106 Uiso 1 1 calc GR . . . .
C9 C 0.7100(8) 0.5013(13) 0.7644(5) 0.061(4) Uani 1 1 d . U . . .
H9A H 0.716171 0.498384 0.797607 0.092 Uiso 1 1 calc GR . . . .
H9B H 0.669441 0.530186 0.751640 0.092 Uiso 1 1 calc GR . . . .
H9C H 0.740563 0.549831 0.755913 0.092 Uiso 1 1 calc GR . . . .
C10 C 0.6557(8) 0.3338(15) 0.7534(5) 0.071(5) Uani 1 1 d . U . . .
H10A H 0.621544 0.384286 0.743655 0.107 Uiso 1 1 calc GR . . . .
H10B H 0.659231 0.315192 0.785522 0.107 Uiso 1 1 calc GR . . . .
H10C H 0.648977 0.266194 0.735143 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.5861(6) 0.6387(11) 0.6080(4) 0.036(3) Uani 1 1 d . U . . .
H11 H 0.578401 0.615768 0.638129 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6384(7) 0.7190(11) 0.6159(5) 0.047(4) Uani 1 1 d . U . . .
H12A H 0.674108 0.684109 0.634863 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.627493 0.784968 0.631191 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.647614 0.740081 0.586635 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.5286(6) 0.6879(12) 0.5805(4) 0.044(4) Uani 1 1 d . U . . .
H13A H 0.536203 0.716072 0.551688 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.515264 0.748644 0.597520 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.497014 0.631121 0.574344 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.5444(6) 0.4212(10) 0.5661(4) 0.031(3) Uani 1 1 d . U . . .
H14 H 0.511372 0.459536 0.544185 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5184(6) 0.3895(12) 0.6089(4) 0.041(4) Uani 1 1 d . U . . .
H15A H 0.551066 0.359815 0.632619 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.486617 0.333586 0.600409 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.501276 0.455336 0.620378 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.5614(6) 0.3190(11) 0.5429(5) 0.042(4) Uani 1 1 d . U . . .
H16A H 0.572801 0.339951 0.514386 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.526777 0.268409 0.536424 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.595791 0.282344 0.562768 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.7409(5) 0.2113(9) 0.5421(4) 0.0203(18) Uani 1 1 d . U . . .
H17 H 0.734987 0.186980 0.570842 0.024 Uiso 1 1 calc R . . . .
C18 C 0.7295(5) 0.3246(10) 0.5292(4) 0.023(2) Uani 1 1 d . U . . .
C19 C 0.7401(5) 0.3614(9) 0.4860(4) 0.0203(18) Uani 1 1 d . U . . .
C20 C 0.7028(6) 0.5162(11) 0.4130(4) 0.037(3) Uani 1 1 d . U . . .
H20 H 0.733142 0.477490 0.398651 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6412(6) 0.4609(12) 0.3970(4) 0.044(4) Uani 1 1 d . U . . .
H21A H 0.643219 0.384402 0.407788 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.630260 0.461773 0.363734 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.610424 0.501145 0.409178 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.7005(7) 0.6408(12) 0.3988(5) 0.049(4) Uani 1 1 d . U . . .
H22A H 0.741871 0.670260 0.403811 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.677193 0.682539 0.417151 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.681110 0.647673 0.366616 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.8017(6) 0.5743(11) 0.4911(4) 0.038(3) Uani 1 1 d . U . . .
H23 H 0.795003 0.654666 0.484265 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8477(7) 0.5345(12) 0.4649(5) 0.051(4) Uani 1 1 d . U . . .
H24A H 0.859755 0.458720 0.474026 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.883415 0.582642 0.471403 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.829814 0.536390 0.432324 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.8267(7) 0.5639(13) 0.5422(5) 0.058(4) Uani 1 1 d . U . . .
H25A H 0.801886 0.608233 0.558558 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.868649 0.590546 0.549560 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.825555 0.486361 0.551272 0.087 Uiso 1 1 calc GR . . . .
C1A C 0.4897(9) 0.6714(19) 0.6990(7) 0.090(3) Uani 0.5 1 d . U P . .
H1A H 0.485508 0.634982 0.677166 0.108 Uiso 1 1 d R . . . .
B1 B 0.4897(9) 0.6714(19) 0.6990(7) 0.090(3) Uani 0.5 1 d . U P . .
B2 B 0.4965(11) 0.801(2) 0.7041(9) 0.095(4) Uani 1 1 d . U . . .
H2 H 0.495190 0.850947 0.681852 0.114 Uiso 1 1 d R . . . .
B3 B 0.5413(11) 0.847(2) 0.7558(8) 0.100(4) Uani 1 1 d . U . . .
H3A H 0.563554 0.909312 0.760354 0.120 Uiso 1 1 calc R . . . .
B4 B 0.5698(12) 0.722(2) 0.7846(8) 0.094(4) Uani 1 1 d . U . . .
H4 H 0.606676 0.738625 0.801328 0.112 Uiso 1 1 d R . . . .
B5 B 0.5358(11) 0.621(2) 0.7534(8) 0.091(4) Uani 1 1 d . U . . .
H5A H 0.571658 0.585792 0.759226 0.109 Uiso 1 1 d R . . . .
B6 B 0.5579(11) 0.733(2) 0.7258(8) 0.092(3) Uani 1 1 d . U . . .
H6A H 0.588219 0.725642 0.710808 0.137 Uiso 1 1 d 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
Pd1 Cl1 2.285(3) . ?
Pd1 P1 2.300(3) . ?
Pd1 P2 2.296(4) . ?
Pd1 N1 2.024(9) . ?
P1 C2 1.801(13) . ?
P1 C11 1.850(13) . ?
P1 C14 1.812(13) . ?
P2 C19 1.785(12) . ?
P2 C20 1.818(13) . ?
P2 C23 1.860(14) . ?
N1 C1 1.445(14) . ?
N1 C18 1.350(15) . ?
C1 C2 1.405(16) . ?
C1 C6 1.380(16) . ?
C2 C3 1.395(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(17) . ?
C4 C5 1.360(17) . ?
C4 C7 1.544(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.346(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.467(19) . ?
C7 C9 1.45(2) . ?
C7 C10 1.57(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.509(19) . ?
C11 C13 1.506(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.572(17) . ?
C14 C16 1.511(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.434(16) . ?
C17 C19 1.352(16) 7_656 ?
C18 C19 1.443(16) . ?
C20 H20 1.0000 . ?
C20 C21 1.527(19) . ?
C20 C22 1.567(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.508(18) . ?
C23 C25 1.529(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1A H1A 0.7802 . ?
C1A B2 1.58(3) . ?
C1A B4 1.64(3) 2_656 ?
C1A B5 1.85(3) . ?
C1A B5 1.76(3) 2_656 ?
C1A B6 1.75(3) . ?
B2 H2 0.9000 . ?
B2 B3 1.76(3) . ?
B2 B3 1.71(3) 2_656 ?
B2 B4 1.86(3) 2_656 ?
B2 B6 1.63(4) . ?
B3 B3 1.82(5) 2_656 ?
B3 H3A 0.9000 . ?
B3 B4 1.79(4) . ?
B3 B6 1.73(3) . ?
B4 H4 0.8999 . ?
B4 B5 1.63(3) . ?
B4 B6 1.74(3) . ?
B5 B5 1.59(5) 2_656 ?
B5 H5A 0.8998 . ?
B5 B6 1.72(3) . ?
B6 H6A 0.8999 . ?

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
Cl1 Pd1 P1 97.14(12) . . ?
Cl1 Pd1 P2 98.27(12) . . ?
P2 Pd1 P1 164.51(13) . . ?
N1 Pd1 Cl1 179.2(3) . . ?
N1 Pd1 P1 82.8(3) . . ?
N1 Pd1 P2 81.8(3) . . ?
C2 P1 Pd1 97.9(4) . . ?
C2 P1 C11 107.0(6) . . ?
C2 P1 C14 105.9(6) . . ?
C11 P1 Pd1 121.0(5) . . ?
C14 P1 Pd1 114.0(4) . . ?
C14 P1 C11 109.2(6) . . ?
C19 P2 Pd1 96.6(4) . . ?
C19 P2 C20 105.9(6) . . ?
C19 P2 C23 106.4(6) . . ?
C20 P2 Pd1 122.4(5) . . ?
C20 P2 C23 107.5(6) . . ?
C23 P2 Pd1 115.8(4) . . ?
C1 N1 Pd1 117.6(7) . . ?
C18 N1 Pd1 118.5(7) . . ?
C18 N1 C1 123.7(10) . . ?
C2 C1 N1 116.7(10) . . ?
C6 C1 N1 123.4(11) . . ?
C6 C1 C2 119.5(10) . . ?
C1 C2 P1 116.1(8) . . ?
C3 C2 P1 125.3(10) . . ?
C3 C2 C1 118.6(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 117.1(11) . . ?
C5 C4 C3 117.5(11) . . ?
C5 C4 C7 125.4(12) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.1(12) . . ?
C6 C5 H5 118.0 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(11) . . ?
C5 C6 H6 120.4 . . ?
C4 C7 C10 107.5(12) . . ?
C8 C7 C4 112.4(12) . . ?
C8 C7 C10 102.9(13) . . ?
C9 C7 C4 113.6(12) . . ?
C9 C7 C8 116.5(13) . . ?
C9 C7 C10 102.3(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 108.4 . . ?
C12 C11 P1 108.4(9) . . ?
C12 C11 H11 108.4 . . ?
C13 C11 P1 110.5(9) . . ?
C13 C11 H11 108.4 . . ?
C13 C11 C12 112.7(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 107.5 . . ?
C15 C14 P1 113.0(9) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 P1 110.2(9) . . ?
C16 C14 H14 107.5 . . ?
C16 C14 C15 110.8(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C17 H17 119.5 7_656 . ?
C19 C17 C18 121.0(10) 7_656 . ?
N1 C18 C17 124.4(10) . . ?
N1 C18 C19 116.6(10) . . ?
C17 C18 C19 119.0(10) . . ?
C17 C19 P2 125.0(8) 7_656 . ?
C17 C19 C18 119.9(10) 7_656 . ?
C18 C19 P2 115.1(8) . . ?
P2 C20 H20 108.6 . . ?
C21 C20 P2 110.1(9) . . ?
C21 C20 H20 108.6 . . ?
C21 C20 C22 111.2(12) . . ?
C22 C20 P2 109.6(9) . . ?
C22 C20 H20 108.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 107.1 . . ?
C24 C23 P2 113.6(9) . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 110.7(12) . . ?
C25 C23 P2 110.9(9) . . ?
C25 C23 H23 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
B2 C1A H1A 129.4 . . ?
B2 C1A B4 70.7(16) . 2_656 ?
B2 C1A B5 102.4(17) . . ?
B2 C1A B5 107.7(18) . 2_656 ?
B2 C1A B6 58.2(14) . . ?
B4 C1A H1A 120.3 2_656 . ?
B4 C1A B5 57.0(12) 2_656 2_656 ?
B4 C1A B5 101.4(16) 2_656 . ?
B4 C1A B6 113.4(18) 2_656 . ?
B5 C1A H1A 119.3 2_656 . ?
B5 C1A H1A 120.4 . . ?
B5 C1A B5 52.0(15) 2_656 . ?
B6 C1A H1A 124.6 . . ?
B6 C1A B5 56.9(13) . . ?
B6 C1A B5 100.2(17) . 2_656 ?
C1A B2 H2 127.6 . . ?
C1A B2 B3 115(2) . . ?
C1A B2 B3 110(2) . 2_656 ?
C1A B2 B4 56.3(13) . 2_656 ?
C1A B2 B6 66.1(17) . . ?
B3 B2 H2 111.2 2_656 . ?
B3 B2 H2 111.5 . . ?
B3 B2 B3 63.3(17) 2_656 . ?
B3 B2 B4 109.4(18) . 2_656 ?
B3 B2 B4 60.0(14) 2_656 2_656 ?
B4 B2 H2 125.5 2_656 . ?
B6 B2 H2 122.1 . . ?
B6 B2 B3 61.5(15) . . ?
B6 B2 B3 113(2) . 2_656 ?
B6 B2 B4 108(2) . 2_656 ?
B2 B3 B2 104(2) 2_656 . ?
B2 B3 B3 59.7(15) 2_656 2_656 ?
B2 B3 B3 57.1(15) . 2_656 ?
B2 B3 H3A 126.7 . . ?
B2 B3 H3A 120.8 2_656 . ?
B2 B3 B4 103.8(19) . . ?
B2 B3 B4 64.2(15) 2_656 . ?
B2 B3 B6 108(2) 2_656 . ?
B3 B3 H3A 123.0 2_656 . ?
B4 B3 B3 109.9(14) . 2_656 ?
B4 B3 H3A 120.2 . . ?
B6 B3 B2 55.4(14) . . ?
B6 B3 B3 103.0(15) . 2_656 ?
B6 B3 H3A 124.8 . . ?
B6 B3 B4 59.0(15) . . ?
C1A B4 B2 53.0(13) 2_656 2_656 ?
C1A B4 B3 103.2(18) 2_656 . ?
C1A B4 H4 129.1 2_656 . ?
C1A B4 B6 112.1(18) 2_656 . ?
B2 B4 H4 117.7 2_656 . ?
B3 B4 B2 55.8(13) . 2_656 ?
B3 B4 H4 106.1 . . ?
B5 B4 C1A 65.2(15) . 2_656 ?
B5 B4 B2 101.0(19) . 2_656 ?
B5 B4 B3 106.0(19) . . ?
B5 B4 H4 139.2 . . ?
B5 B4 B6 61.1(14) . . ?
B6 B4 B2 101.0(18) . 2_656 ?
B6 B4 B3 58.8(14) . . ?
B6 B4 H4 118.6 . . ?
C1A B5 C1A 112.9(18) 2_656 . ?
C1A B5 H5A 116.0 2_656 . ?
C1A B5 H5A 130.2 . . ?
B4 B5 C1A 57.8(13) . 2_656 ?
B4 B5 C1A 112.0(19) . . ?
B4 B5 H5A 87.2 . . ?
B4 B5 B6 62.6(14) . . ?
B5 B5 C1A 66.7(16) 2_656 2_656 ?
B5 B5 C1A 61.2(16) 2_656 . ?
B5 B5 B4 114.6(16) 2_656 . ?
B5 B5 H5A 151.0 2_656 . ?
B5 B5 B6 109.3(17) 2_656 . ?
B6 B5 C1A 107.5(17) . 2_656 ?
B6 B5 C1A 58.6(13) . . ?
B6 B5 H5A 97.5 . . ?
C1A B6 H6A 114.4 . . ?
B2 B6 C1A 55.6(14) . . ?
B2 B6 B3 63.1(15) . . ?
B2 B6 B4 112.6(19) . . ?
B2 B6 B5 106.4(19) . . ?
B2 B6 H6A 121.4 . . ?
B3 B6 C1A 108.3(18) . . ?
B3 B6 B4 62.2(14) . . ?
B3 B6 H6A 127.7 . . ?
B4 B6 C1A 111.7(17) . . ?
B4 B6 H6A 122.3 . . ?
B5 B6 C1A 64.5(14) . . ?
B5 B6 B3 105.0(17) . . ?
B5 B6 B4 56.3(13) . . ?
B5 B6 H6A 119.6 . . ?

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 C2 C1 -21.0(10) . . . . ?
Pd1 P1 C2 C3 159.2(10) . . . . ?
Pd1 P1 C11 C12 -41.1(10) . . . . ?
Pd1 P1 C11 C13 82.8(10) . . . . ?
Pd1 P1 C14 C15 166.3(8) . . . . ?
Pd1 P1 C14 C16 41.7(10) . . . . ?
Pd1 P2 C19 C17 157.1(10) . . . 7_656 ?
Pd1 P2 C19 C18 -23.5(9) . . . . ?
Pd1 P2 C20 C21 -42.0(11) . . . . ?
Pd1 P2 C20 C22 80.6(10) . . . . ?
Pd1 P2 C23 C24 167.0(8) . . . . ?
Pd1 P2 C23 C25 41.6(11) . . . . ?
Pd1 N1 C1 C2 21.0(13) . . . . ?
Pd1 N1 C1 C6 -151.8(9) . . . . ?
Pd1 N1 C18 C17 -154.1(9) . . . . ?
Pd1 N1 C18 C19 23.9(14) . . . . ?
P1 C2 C3 C4 -176.6(10) . . . . ?
N1 C1 C2 P1 3.5(14) . . . . ?
N1 C1 C2 C3 -176.8(11) . . . . ?
N1 C1 C6 C5 175.0(11) . . . . ?
N1 C18 C19 P2 3.9(14) . . . . ?
N1 C18 C19 C17 -176.6(11) . . . 7_656 ?
C1 N1 C18 C17 20.3(18) . . . . ?
C1 N1 C18 C19 -161.7(10) . . . . ?
C1 C2 C3 C4 3.7(19) . . . . ?
C2 P1 C11 C12 69.5(10) . . . . ?
C2 P1 C11 C13 -166.6(9) . . . . ?
C2 P1 C14 C15 59.9(10) . . . . ?
C2 P1 C14 C16 -64.8(10) . . . . ?
C2 C1 C6 C5 2.4(18) . . . . ?
C2 C3 C4 C5 -2.4(19) . . . . ?
C2 C3 C4 C7 178.5(12) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C3 C4 C7 C8 171.7(14) . . . . ?
C3 C4 C7 C9 -53.3(18) . . . . ?
C3 C4 C7 C10 59.1(16) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C5 C4 C7 C8 -7(2) . . . . ?
C5 C4 C7 C9 127.7(15) . . . . ?
C5 C4 C7 C10 -119.9(15) . . . . ?
C6 C1 C2 P1 176.6(9) . . . . ?
C6 C1 C2 C3 -3.7(18) . . . . ?
C7 C4 C5 C6 -179.9(13) . . . . ?
C11 P1 C2 C1 -146.9(10) . . . . ?
C11 P1 C2 C3 33.4(13) . . . . ?
C11 P1 C14 C15 -55.1(11) . . . . ?
C11 P1 C14 C16 -179.7(9) . . . . ?
C14 P1 C2 C1 96.7(10) . . . . ?
C14 P1 C2 C3 -83.0(12) . . . . ?
C14 P1 C11 C12 -176.3(9) . . . . ?
C14 P1 C11 C13 -52.4(11) . . . . ?
C17 C18 C19 P2 -178.0(9) . . . . ?
C17 C18 C19 C17 1.5(19) . . . 7_656 ?
C18 N1 C1 C2 -153.4(11) . . . . ?
C18 N1 C1 C6 33.8(17) . . . . ?
C19 P2 C20 C21 66.8(11) . . . . ?
C19 P2 C20 C22 -170.6(9) . . . . ?
C19 P2 C23 C24 61.1(11) . . . . ?
C19 P2 C23 C25 -64.3(11) . . . . ?
C19 C17 C18 N1 176.4(11) 7_656 . . . ?
C19 C17 C18 C19 -2(2) 7_656 . . . ?
C20 P2 C19 C17 30.6(13) . . . 7_656 ?
C20 P2 C19 C18 -149.9(9) . . . . ?
C20 P2 C23 C24 -52.1(12) . . . . ?
C20 P2 C23 C25 -177.4(10) . . . . ?
C23 P2 C19 C17 -83.6(12) . . . 7_656 ?
C23 P2 C19 C18 95.9(10) . . . . ?
C23 P2 C20 C21 -179.8(9) . . . . ?
C23 P2 C20 C22 -57.2(11) . . . . ?
C1A B2 B3 B2 -62(2) . . . 2_656 ?
C1A B2 B3 B3 -100.6(19) . . . 2_656 ?
C1A B2 B3 B4 4(2) . . . . ?
C1A B2 B3 B6 39.9(19) . . . . ?
C1A B2 B6 B3 -140.6(19) . . . . ?
C1A B2 B6 B4 -101.6(19) . . . . ?
C1A B2 B6 B5 -41.8(17) . . . . ?
C1A B4 B5 C1A 104.0(18) 2_656 . . . ?
C1A B4 B5 B5 37(2) 2_656 . . 2_656 ?
C1A B4 B5 B6 137(2) 2_656 . . . ?
C1A B4 B6 C1A -8(3) 2_656 . . . ?
C1A B4 B6 B2 53(3) 2_656 . . . ?
C1A B4 B6 B3 92(2) 2_656 . . . ?
C1A B4 B6 B5 -42.2(19) 2_656 . . . ?
C1A B5 B6 C1A -106.6(18) 2_656 . . . ?
C1A B5 B6 B2 -69(2) 2_656 . . . ?
C1A B5 B6 B2 37.6(15) . . . . ?
C1A B5 B6 B3 -3(2) 2_656 . . . ?
C1A B5 B6 B3 103.5(19) . . . . ?
C1A B5 B6 B4 144.1(19) . . . . ?
C1A B5 B6 B4 37.5(17) 2_656 . . . ?
B2 C1A B5 C1A 59.1(19) . . . 2_656 ?
B2 C1A B5 B4 -4(2) . . . . ?
B2 C1A B5 B5 102.9(16) . . . 2_656 ?
B2 C1A B5 B6 -38.1(16) . . . . ?
B2 C1A B6 B3 36.6(18) . . . . ?
B2 C1A B6 B4 103(2) . . . . ?
B2 C1A B6 B5 134.8(19) . . . . ?
B2 B3 B4 C1A 25.0(18) 2_656 . . 2_656 ?
B2 B3 B4 C1A -74.1(19) . . . 2_656 ?
B2 B3 B4 B2 -99.1(19) . . . 2_656 ?
B2 B3 B4 B5 92.6(19) 2_656 . . . ?
B2 B3 B4 B5 -7(2) . . . . ?
B2 B3 B4 B6 33.9(15) . . . . ?
B2 B3 B4 B6 133.0(19) 2_656 . . . ?
B2 B3 B6 C1A 62(2) 2_656 . . . ?
B2 B3 B6 C1A -33.5(17) . . . . ?
B2 B3 B6 B2 95(2) 2_656 . . . ?
B2 B3 B6 B4 -138.9(19) . . . . ?
B2 B3 B6 B4 -43.7(17) 2_656 . . . ?
B2 B3 B6 B5 -101(2) . . . . ?
B2 B3 B6 B5 -6(2) 2_656 . . . ?
B2 B4 B5 C1A 63.9(19) 2_656 . . . ?
B2 B4 B5 C1A -40.1(14) 2_656 . . 2_656 ?
B2 B4 B5 B5 -3(3) 2_656 . . 2_656 ?
B2 B4 B5 B6 96.6(18) 2_656 . . . ?
B2 B4 B6 C1A -62(2) 2_656 . . . ?
B2 B4 B6 B2 -1(2) 2_656 . . . ?
B2 B4 B6 B3 38.1(16) 2_656 . . . ?
B2 B4 B6 B5 -96.6(19) 2_656 . . . ?
B3 B2 B3 B2 39(2) 2_656 . . 2_656 ?
B3 B2 B3 B4 105.0(17) 2_656 . . . ?
B3 B2 B3 B6 140.5(17) 2_656 . . . ?
B3 B2 B6 C1A 140.6(19) . . . . ?
B3 B2 B6 C1A 103(2) 2_656 . . . ?
B3 B2 B6 B3 -38.1(17) 2_656 . . . ?
B3 B2 B6 B4 1(3) 2_656 . . . ?
B3 B2 B6 B4 39.1(18) . . . . ?
B3 B2 B6 B5 61(2) 2_656 . . . ?
B3 B2 B6 B5 98.8(18) . . . . ?
B3 B3 B4 C1A -15(2) 2_656 . . 2_656 ?
B3 B3 B4 B2 -39.5(19) 2_656 . . 2_656 ?
B3 B3 B4 B5 53(2) 2_656 . . . ?
B3 B3 B4 B6 93(2) 2_656 . . . ?
B3 B3 B6 C1A 0(2) 2_656 . . . ?
B3 B3 B6 B2 33.2(17) 2_656 . . . ?
B3 B3 B6 B4 -105.6(19) 2_656 . . . ?
B3 B3 B6 B5 -68(2) 2_656 . . . ?
B3 B4 B5 C1A -97.4(18) . . . 2_656 ?
B3 B4 B5 C1A 7(2) . . . . ?
B3 B4 B5 B5 -61(2) . . . 2_656 ?
B3 B4 B5 B6 39.3(16) . . . . ?
B3 B4 B6 C1A -100(2) . . . . ?
B3 B4 B6 B2 -39.5(18) . . . . ?
B3 B4 B6 B5 -134.7(19) . . . . ?
B4 C1A B2 B3 28.3(19) 2_656 . . 2_656 ?
B4 C1A B2 B3 97(2) 2_656 . . . ?
B4 C1A B2 B6 135.4(17) 2_656 . . . ?
B4 C1A B5 C1A -13(2) 2_656 . . 2_656 ?
B4 C1A B5 B4 -76(2) 2_656 . . . ?
B4 C1A B5 B5 30.4(13) 2_656 . . 2_656 ?
B4 C1A B5 B6 -110.6(19) 2_656 . . . ?
B4 C1A B6 B2 -46.2(19) 2_656 . . . ?
B4 C1A B6 B3 -10(2) 2_656 . . . ?
B4 C1A B6 B4 57(2) 2_656 . . . ?
B4 C1A B6 B5 88.6(19) 2_656 . . . ?
B4 B2 B3 B2 -1(3) 2_656 . . 2_656 ?
B4 B2 B3 B3 -39.5(13) 2_656 . . 2_656 ?
B4 B2 B3 B4 65(2) 2_656 . . . ?
B4 B2 B3 B6 101(2) 2_656 . . . ?
B4 B2 B6 C1A 38.1(15) 2_656 . . . ?
B4 B2 B6 B3 -102.6(18) 2_656 . . . ?
B4 B2 B6 B4 -64(2) 2_656 . . . ?
B4 B2 B6 B5 -4(2) 2_656 . . . ?
B4 B3 B6 C1A 105.4(19) . . . . ?
B4 B3 B6 B2 138.9(19) . . . . ?
B4 B3 B6 B5 37.8(16) . . . . ?
B4 B5 B6 C1A -144.1(19) . . . . ?
B4 B5 B6 B2 -107(2) . . . . ?
B4 B5 B6 B3 -40.6(17) . . . . ?
B5 C1A B2 B3 -70(2) . . . 2_656 ?
B5 C1A B2 B3 -16(3) 2_656 . . 2_656 ?
B5 C1A B2 B3 -1(2) . . . . ?
B5 C1A B2 B3 53(2) 2_656 . . . ?
B5 C1A B2 B4 -97.9(16) . . . 2_656 ?
B5 C1A B2 B4 -44.2(16) 2_656 . . 2_656 ?
B5 C1A B2 B6 37.4(15) . . . . ?
B5 C1A B2 B6 91.2(18) 2_656 . . . ?
B5 C1A B5 C1A -44(2) 2_656 . . 2_656 ?
B5 C1A B5 B4 -106.9(18) 2_656 . . . ?
B5 C1A B5 B6 -141.0(15) 2_656 . . . ?
B5 C1A B6 B2 -104.6(18) 2_656 . . . ?
B5 C1A B6 B2 -134.8(19) . . . . ?
B5 C1A B6 B3 -98.3(19) . . . . ?
B5 C1A B6 B3 -68(2) 2_656 . . . ?
B5 C1A B6 B4 -1(2) 2_656 . . . ?
B5 C1A B6 B4 -31.7(17) . . . . ?
B5 C1A B6 B5 30.3(14) 2_656 . . . ?
B5 B4 B6 C1A 34.7(19) . . . . ?
B5 B4 B6 B2 95(2) . . . . ?
B5 B4 B6 B3 134.7(19) . . . . ?
B5 B5 B6 C1A -35.8(19) 2_656 . . . ?
B5 B5 B6 B2 2(2) 2_656 . . . ?
B5 B5 B6 B3 68(2) 2_656 . . . ?
B5 B5 B6 B4 108(2) 2_656 . . . ?
B6 C1A B2 B3 -107(2) . . . 2_656 ?
B6 C1A B2 B3 -38.1(17) . . . . ?
B6 C1A B2 B4 -135.4(17) . . . 2_656 ?
B6 C1A B5 C1A 97.2(18) . . . 2_656 ?
B6 C1A B5 B4 34.1(17) . . . . ?
B6 C1A B5 B5 141.0(15) . . . 2_656 ?
B6 B2 B3 B2 -101.9(19) . . . 2_656 ?
B6 B2 B3 B3 -140.5(17) . . . 2_656 ?
B6 B2 B3 B4 -35.5(16) . . . . ?
B6 B3 B4 C1A -108.0(19) . . . 2_656 ?
B6 B3 B4 B2 -133.0(19) . . . 2_656 ?
B6 B3 B4 B5 -40.4(16) . . . . ?
B6 B4 B5 C1A -32.7(17) . . . . ?
B6 B4 B5 C1A -137(2) . . . 2_656 ?
B6 B4 B5 B5 -100(2) . . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.179 1300.9 376.0 ?
2 0.500 0.000 -0.640 1300.9 376.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_cy956               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No reflections were found above 40 degrees two-theta to
which final refinement was restricted. Dichlormethane molecules were
partially occupied and disordered which were MASKed using OLEX2.
;
####################################################################### 
# 
# 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_chy970
_audit_block_doi                 10.5517/ccdc.csd.cc2299l9
_database_code_depnum_ccdc_archive 'CCDC 1915570'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl6 Sb), C50 H82 Cl2 N2 P4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H86 Cl18 N2 P4 Pd2 Sb2'
_chemical_formula_weight         1957.50
_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'
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'
Sb Sb -0.5866 1.5461 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.4830(8)
_cell_length_b                   12.4618(6)
_cell_length_c                   18.6198(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.428(2)
_cell_angle_gamma                90
_cell_volume                     3821.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.474
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  0.4294
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1228 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.8698. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            106802
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.733
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8264
_reflns_number_total             8788
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.133
_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)+(0.0116P)²+9.9098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_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. Restrained distances
 P2-C20A \\sim P2-C20
 with sigma of 0.02
 C22A-C20A \\sim C21-C20 \\sim C21A-C20A \\sim C22-C20
 with sigma of 0.02
 Cl1T-C3T \\sim Cl1S-C3S \\sim Cl2S-C3S \\sim Cl2T-C3T
 with sigma of 0.02
 Cl1S-Cl2S \\sim Cl1T-Cl2T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C22 \\sim C25: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Cl1S \\sim Cl2S \\sim C3S \\sim Cl1T \\sim Cl2T \\sim C3T: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C20A) = Uanis(C20)
Uanis(C25) = Uanis(C25A)
Uanis(C3S) = Uanis(C3T)
4. Rigid body (RIGU) restrains
 C20, C21, C22, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 Cl1S, Cl2S, C3S, Cl1T, Cl2T, C3T
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
5. Others
 Sof(H23A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(1)
 Sof(H23)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(Cl1T)=Sof(Cl2T)=Sof(C3T)=Sof(H3TA)=Sof(H3TB)=1-FVAR(2)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C23(H23A), C20(H20), C20A(H20A)
6.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C3T(H3TA,H3TB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C18(H18)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Sb1 Sb 0.32677(2) 0.85675(2) 0.40611(2) 0.02200(5) Uani 1 1 d . . . . .
Cl2 Cl 0.18640(5) 0.82524(10) 0.41513(5) 0.0498(2) Uani 1 1 d . . . . .
Cl3 Cl 0.35335(6) 0.68147(7) 0.45102(5) 0.0416(2) Uani 1 1 d . . . . .
Cl4 Cl 0.31727(5) 0.78826(7) 0.28733(4) 0.03855(19) Uani 1 1 d . . . . .
Cl5 Cl 0.46691(5) 0.88510(8) 0.39689(5) 0.0422(2) Uani 1 1 d . . . . .
Cl6 Cl 0.29847(7) 1.03115(7) 0.36173(5) 0.0455(2) Uani 1 1 d . . . . .
Cl7 Cl 0.33544(5) 0.92538(7) 0.52406(4) 0.03416(17) Uani 1 1 d . . . . .
Pd1 Pd 0.35660(2) 0.57511(2) 0.66571(2) 0.01587(5) Uani 1 1 d . . . . .
Cl1 Cl 0.34708(4) 0.69328(6) 0.75871(4) 0.02481(14) Uani 1 1 d . . . . .
P1 P 0.22022(4) 0.53893(5) 0.64818(4) 0.01676(13) Uani 1 1 d . . . . .
P2 P 0.50549(4) 0.41463(6) 0.33640(4) 0.01836(14) Uani 1 1 d D . . . .
N1 N 0.36929(13) 0.46902(17) 0.58532(12) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.23071(15) 0.4133(2) 0.59924(13) 0.0159(5) Uani 1 1 d . . . . .
C2 C 0.30759(16) 0.3909(2) 0.57311(14) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.32212(16) 0.2910(2) 0.54188(15) 0.0196(5) Uani 1 1 d . . . . .
H3 H 0.375231 0.272357 0.528350 0.023 Uiso 1 1 calc R . . . .
C4 C 0.25864(16) 0.2196(2) 0.53085(15) 0.0198(5) Uani 1 1 d . . . . .
H4 H 0.268898 0.152318 0.509080 0.024 Uiso 1 1 calc R . . . .
C5 C 0.17969(16) 0.2434(2) 0.55076(14) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.16812(15) 0.3393(2) 0.58734(14) 0.0169(5) Uani 1 1 d . . . . .
H6 H 0.116028 0.354679 0.604725 0.020 Uiso 1 1 calc R . . . .
C7 C 0.10959(16) 0.1658(2) 0.53220(15) 0.0223(6) Uani 1 1 d . . . . .
C8 C 0.0971(2) 0.1644(3) 0.44985(17) 0.0386(8) Uani 1 1 d . . . . .
H8A H 0.084876 0.237162 0.432581 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.051830 0.116615 0.436211 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.146694 0.138570 0.428295 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.13095(19) 0.0521(2) 0.5586(2) 0.0321(7) Uani 1 1 d . . . . .
H9A H 0.180143 0.027434 0.535808 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.085932 0.003350 0.545850 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.140410 0.052834 0.610889 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.03081(17) 0.1993(3) 0.56620(17) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.039267 0.201594 0.618593 0.042 Uiso 1 1 calc GR . . . .
H10B H -0.011941 0.147237 0.553330 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.014543 0.270489 0.548509 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.1635(2) 0.5048(3) 0.72766(16) 0.0304(7) Uani 1 1 d . . . . .
H11 H 0.117831 0.455937 0.712434 0.037 Uiso 1 1 calc R . . . .
C12 C 0.2210(2) 0.4438(3) 0.77916(17) 0.0425(9) Uani 1 1 d . . . . .
H12A H 0.244995 0.383462 0.753863 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.190826 0.416771 0.819616 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.264199 0.492084 0.797168 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.1279(3) 0.6035(3) 0.7643(2) 0.0535(11) Uani 1 1 d . . . . .
H13A H 0.171108 0.655918 0.774708 0.080 Uiso 1 1 calc GR . . . .
H13B H 0.103738 0.581701 0.809186 0.080 Uiso 1 1 calc GR . . . .
H13C H 0.086011 0.635971 0.732220 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.1627(2) 0.6283(3) 0.58587(19) 0.0367(8) Uani 1 1 d . . . . .
H14 H 0.190992 0.624446 0.539490 0.044 Uiso 1 1 calc R . . . .
C15 C 0.0773(3) 0.5918(4) 0.5686(3) 0.0736(16) Uani 1 1 d . . . . .
H15A H 0.078044 0.518507 0.549564 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.051695 0.639811 0.532677 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.046316 0.593187 0.612417 0.110 Uiso 1 1 calc GR . . . .
C16 C 0.1692(2) 0.7457(3) 0.6099(2) 0.0435(9) Uani 1 1 d . . . . .
H16A H 0.141599 0.754919 0.655096 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.143572 0.791938 0.572889 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.226521 0.765348 0.617086 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.43238(16) 0.4806(2) 0.54285(15) 0.0195(5) Uani 1 1 d . . . . .
C18 C 0.43346(16) 0.4414(2) 0.47009(15) 0.0195(5) Uani 1 1 d . . . . .
H18 H 0.388194 0.402450 0.450531 0.023 Uiso 1 1 calc R . . . .
C19 C 0.49837(16) 0.4595(2) 0.42902(15) 0.0191(5) Uani 1 1 d . . . . .
C23 C 0.45478(18) 0.2853(2) 0.32711(17) 0.0277(6) Uani 1 1 d . . . . .
H23 H 0.468511 0.260675 0.277970 0.033 Uiso 0.641(4) 1 calc R . P A 1
H23A H 0.399232 0.295712 0.345574 0.033 Uiso 0.359(4) 1 calc R . P A 2
C24 C 0.4966(2) 0.2038(2) 0.37684(19) 0.0355(7) Uani 1 1 d . . . . .
H24A H 0.554662 0.201328 0.367473 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.472614 0.132746 0.368161 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.489594 0.224627 0.426936 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.4538(3) 0.5249(4) 0.2857(3) 0.0208(11) Uani 0.641(4) 1 d D U P A 1
H20 H 0.398322 0.534586 0.304503 0.025 Uiso 0.641(4) 1 calc R . P A 1
C21 C 0.5001(4) 0.6309(5) 0.2940(4) 0.0292(13) Uani 0.641(4) 1 d D U P A 1
H21A H 0.502166 0.652682 0.344622 0.044 Uiso 0.641(4) 1 calc GR . P A 1
H21B H 0.472288 0.686284 0.264870 0.044 Uiso 0.641(4) 1 calc GR . P A 1
H21C H 0.555455 0.621511 0.277843 0.044 Uiso 0.641(4) 1 calc GR . P A 1
C22 C 0.4452(3) 0.4913(5) 0.2071(2) 0.0353(12) Uani 0.641(4) 1 d D U P A 1
H22A H 0.499174 0.480098 0.188276 0.053 Uiso 0.641(4) 1 calc GR . P A 1
H22B H 0.416844 0.547751 0.179291 0.053 Uiso 0.641(4) 1 calc GR . P A 1
H22C H 0.413991 0.424456 0.203088 0.053 Uiso 0.641(4) 1 calc GR . P A 1
C25 C 0.3628(3) 0.2919(4) 0.3232(3) 0.0288(9) Uani 0.641(4) 1 d . U P A 1
H25A H 0.342887 0.296916 0.371955 0.043 Uiso 0.641(4) 1 calc GR . P A 1
H25B H 0.340446 0.227565 0.299558 0.043 Uiso 0.641(4) 1 calc GR . P A 1
H25C H 0.345776 0.355646 0.295673 0.043 Uiso 0.641(4) 1 calc GR . P A 1
C20A C 0.4511(6) 0.4932(8) 0.2656(5) 0.0208(11) Uani 0.359(4) 1 d D . P A 2
H20A H 0.458515 0.457488 0.218284 0.025 Uiso 0.359(4) 1 calc R . P A 2
C21A C 0.3607(4) 0.5023(7) 0.2775(5) 0.0275(19) Uani 0.359(4) 1 d D . P A 2
H21D H 0.336556 0.430425 0.277679 0.041 Uiso 0.359(4) 1 calc GR . P A 2
H21E H 0.334746 0.544992 0.238814 0.041 Uiso 0.359(4) 1 calc GR . P A 2
H21F H 0.352547 0.537268 0.323817 0.041 Uiso 0.359(4) 1 calc GR . P A 2
C22A C 0.4917(7) 0.6027(9) 0.2648(7) 0.030(2) Uani 0.359(4) 1 d D . P A 2
H22D H 0.487234 0.637090 0.311760 0.046 Uiso 0.359(4) 1 calc GR . P A 2
H22E H 0.465004 0.647449 0.227545 0.046 Uiso 0.359(4) 1 calc GR . P A 2
H22F H 0.549176 0.593993 0.254470 0.046 Uiso 0.359(4) 1 calc GR . P A 2
C25A C 0.4434(5) 0.2267(7) 0.2594(5) 0.0288(9) Uani 0.359(4) 1 d . . P A 2
H25D H 0.409420 0.269185 0.225600 0.043 Uiso 0.359(4) 1 calc GR . P A 2
H25E H 0.416885 0.157914 0.268277 0.043 Uiso 0.359(4) 1 calc GR . P A 2
H25F H 0.496369 0.213855 0.238958 0.043 Uiso 0.359(4) 1 calc GR . P A 2
Cl1S Cl 0.42732(9) 0.07954(14) 0.18148(9) 0.0535(6) Uani 0.640(3) 1 d D U P B 1
Cl2S Cl 0.31346(17) -0.04617(18) 0.09178(12) 0.0519(5) Uani 0.640(3) 1 d D U P
B 1
C3S C 0.3261(5) 0.0385(9) 0.1672(5) 0.0370(15) Uani 0.640(3) 1 d D U P B 1
H3SA H 0.291133 0.102593 0.160183 0.044 Uiso 0.640(3) 1 calc R . P B 1
H3SB H 0.308366 0.000133 0.210405 0.044 Uiso 0.640(3) 1 calc R . P B 1
Cl1T Cl 0.4359(2) 0.0222(5) 0.1347(3) 0.142(3) Uani 0.360(3) 1 d D U P B 2
Cl2T Cl 0.2861(2) -0.0842(5) 0.1000(2) 0.0596(12) Uani 0.360(3) 1 d D U P B 2
C3T C 0.3316(8) 0.0215(18) 0.1504(11) 0.0370(15) Uani 0.360(3) 1 d D U P B 2
H3TA H 0.306894 0.090879 0.135544 0.044 Uiso 0.360(3) 1 calc R . P B 2
H3TB H 0.323084 0.010793 0.202191 0.044 Uiso 0.360(3) 1 calc R . P B 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
Sb1 Cl2 2.3598(8) . ?
Sb1 Cl3 2.3731(8) . ?
Sb1 Cl4 2.3697(8) . ?
Sb1 Cl5 2.3503(8) . ?
Sb1 Cl6 2.3646(8) . ?
Sb1 Cl7 2.3555(8) . ?
Pd1 Cl1 2.2836(7) . ?
Pd1 P1 2.3025(7) . ?
Pd1 P2 2.2787(7) 3_666 ?
Pd1 N1 2.015(2) . ?
P1 C1 1.823(3) . ?
P1 C11 1.834(3) . ?
P1 C14 1.842(3) . ?
P2 C19 1.822(3) . ?
P2 C23 1.820(3) . ?
P2 C20 1.853(5) . ?
P2 C20A 1.844(10) . ?
N1 C2 1.419(3) . ?
N1 C17 1.341(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.395(4) . ?
C2 C3 1.399(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(4) . ?
C5 C6 1.392(4) . ?
C5 C7 1.535(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.539(4) . ?
C7 C9 1.536(4) . ?
C7 C10 1.527(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.522(5) . ?
C11 C13 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.501(6) . ?
C14 C16 1.533(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.441(4) . ?
C17 C19 1.444(4) 3_666 ?
C18 H18 0.9500 . ?
C18 C19 1.360(4) . ?
C23 H23 1.0000 . ?
C23 H23A 1.0000 . ?
C23 C24 1.520(5) . ?
C23 C25 1.516(5) . ?
C23 C25A 1.462(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.530(7) . ?
C20 C22 1.524(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20A H20A 1.0000 . ?
C20A C21A 1.519(11) . ?
C20A C22A 1.520(11) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
Cl1S C3S 1.755(7) . ?
Cl2S C3S 1.762(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
Cl1T C3T 1.756(12) . ?
Cl2T C3T 1.766(12) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sb1 Cl3 89.35(4) . . ?
Cl2 Sb1 Cl4 88.86(3) . . ?
Cl2 Sb1 Cl6 89.90(4) . . ?
Cl4 Sb1 Cl3 90.07(3) . . ?
Cl5 Sb1 Cl2 179.06(4) . . ?
Cl5 Sb1 Cl3 89.81(3) . . ?
Cl5 Sb1 Cl4 90.70(3) . . ?
Cl5 Sb1 Cl6 90.93(4) . . ?
Cl5 Sb1 Cl7 89.57(3) . . ?
Cl6 Sb1 Cl3 179.24(4) . . ?
Cl6 Sb1 Cl4 90.03(3) . . ?
Cl7 Sb1 Cl2 90.86(3) . . ?
Cl7 Sb1 Cl3 90.15(3) . . ?
Cl7 Sb1 Cl4 179.64(3) . . ?
Cl7 Sb1 Cl6 89.74(3) . . ?
Cl1 Pd1 P1 97.80(3) . . ?
P2 Pd1 Cl1 94.45(3) 3_666 . ?
P2 Pd1 P1 167.76(3) 3_666 . ?
N1 Pd1 Cl1 177.75(7) . . ?
N1 Pd1 P1 84.12(6) . . ?
N1 Pd1 P2 83.63(6) . 3_666 ?
C1 P1 Pd1 97.25(8) . . ?
C1 P1 C11 105.47(13) . . ?
C1 P1 C14 105.16(14) . . ?
C11 P1 Pd1 117.32(11) . . ?
C11 P1 C14 112.47(17) . . ?
C14 P1 Pd1 116.39(12) . . ?
C19 P2 Pd1 95.93(9) . 3_666 ?
C19 P2 C20 101.98(18) . . ?
C19 P2 C20A 117.7(3) . . ?
C23 P2 Pd1 120.16(10) . 3_666 ?
C23 P2 C19 108.30(13) . . ?
C23 P2 C20 114.1(2) . . ?
C23 P2 C20A 101.2(3) . . ?
C20 P2 Pd1 112.77(18) . 3_666 ?
C2 N1 Pd1 118.23(17) . . ?
C17 N1 Pd1 118.36(18) . . ?
C17 N1 C2 123.2(2) . . ?
C2 C1 P1 116.75(19) . . ?
C6 C1 P1 124.22(19) . . ?
C6 C1 C2 119.0(2) . . ?
C1 C2 N1 117.3(2) . . ?
C3 C2 N1 122.9(2) . . ?
C3 C2 C1 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C7 120.4(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C7 122.2(2) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C5 C7 C8 107.4(2) . . ?
C5 C7 C9 110.4(2) . . ?
C9 C7 C8 109.1(3) . . ?
C10 C7 C5 112.3(2) . . ?
C10 C7 C8 109.7(3) . . ?
C10 C7 C9 107.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 108.4 . . ?
C12 C11 P1 107.4(2) . . ?
C12 C11 H11 108.4 . . ?
C12 C11 C13 111.1(3) . . ?
C13 C11 P1 113.0(2) . . ?
C13 C11 H11 108.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 H14 105.6 . . ?
C15 C14 P1 113.9(3) . . ?
C15 C14 H14 105.6 . . ?
C15 C14 C16 113.9(3) . . ?
C16 C14 P1 111.4(2) . . ?
C16 C14 H14 105.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 124.0(2) . . ?
N1 C17 C19 117.6(2) . 3_666 ?
C18 C17 C19 118.4(2) . 3_666 ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C19 P2 114.88(19) 3_666 . ?
C18 C19 P2 124.4(2) . . ?
C18 C19 C17 120.7(2) . 3_666 ?
P2 C23 H23 103.8 . . ?
P2 C23 H23A 106.0 . . ?
C24 C23 P2 109.8(2) . . ?
C24 C23 H23 103.8 . . ?
C24 C23 H23A 106.0 . . ?
C25 C23 P2 114.2(3) . . ?
C25 C23 H23 103.8 . . ?
C25 C23 C24 119.5(3) . . ?
C25A C23 P2 124.4(4) . . ?
C25A C23 H23A 106.0 . . ?
C25A C23 C24 103.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C20 H20 108.6 . . ?
C21 C20 P2 111.9(4) . . ?
C21 C20 H20 108.6 . . ?
C22 C20 P2 107.9(3) . . ?
C22 C20 H20 108.6 . . ?
C22 C20 C21 111.1(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C20A H20A 108.6 . . ?
C21A C20A P2 112.7(7) . . ?
C21A C20A H20A 108.6 . . ?
C21A C20A C22A 111.7(8) . . ?
C22A C20A P2 106.4(7) . . ?
C22A C20A H20A 108.6 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Cl1S C3S Cl2S 112.0(4) . . ?
Cl1S C3S H3SA 109.2 . . ?
Cl1S C3S H3SB 109.2 . . ?
Cl2S C3S H3SA 109.2 . . ?
Cl2S C3S H3SB 109.2 . . ?
H3SA C3S H3SB 107.9 . . ?
Cl1T C3T Cl2T 108.2(7) . . ?
Cl1T C3T H3TA 110.1 . . ?
Cl1T C3T H3TB 110.1 . . ?
Cl2T C3T H3TA 110.1 . . ?
Cl2T C3T H3TB 110.1 . . ?
H3TA C3T H3TB 108.4 . . ?

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 C1 C2 -14.3(2) . . . . ?
Pd1 P1 C1 C6 164.9(2) . . . . ?
Pd1 P1 C11 C12 -33.5(3) . . . . ?
Pd1 P1 C11 C13 89.4(3) . . . . ?
Pd1 P1 C14 C15 171.9(3) . . . . ?
Pd1 P1 C14 C16 -57.6(3) . . . . ?
Pd1 P2 C19 C17 21.4(2) 3_666 . . 3_666 ?
Pd1 P2 C19 C18 -159.7(2) 3_666 . . . ?
Pd1 P2 C23 C24 47.5(3) 3_666 . . . ?
Pd1 P2 C23 C25 -175.1(2) 3_666 . . . ?
Pd1 P2 C23 C25A -75.4(5) 3_666 . . . ?
Pd1 P2 C20 C21 -36.9(4) 3_666 . . . ?
Pd1 P2 C20 C22 85.6(4) 3_666 . . . ?
Pd1 P2 C20A C21A -168.7(5) 3_666 . . . ?
Pd1 P2 C20A C22A -45.9(8) 3_666 . . . ?
Pd1 N1 C2 C1 21.5(3) . . . . ?
Pd1 N1 C2 C3 -153.3(2) . . . . ?
Pd1 N1 C17 C18 -155.0(2) . . . . ?
Pd1 N1 C17 C19 21.9(3) . . . 3_666 ?
P1 C1 C2 N1 -1.7(3) . . . . ?
P1 C1 C2 C3 173.2(2) . . . . ?
P1 C1 C6 C5 -178.8(2) . . . . ?
N1 C2 C3 C4 -179.2(2) . . . . ?
N1 C17 C18 C19 177.5(3) . . . . ?
C1 P1 C11 C12 73.4(2) . . . . ?
C1 P1 C11 C13 -163.8(3) . . . . ?
C1 P1 C14 C15 65.6(3) . . . . ?
C1 P1 C14 C16 -163.9(3) . . . . ?
C1 C2 C3 C4 6.2(4) . . . . ?
C2 N1 C17 C18 20.0(4) . . . . ?
C2 N1 C17 C19 -163.1(2) . . . 3_666 ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -4.7(4) . . . . ?
C3 C4 C5 C7 175.1(3) . . . . ?
C4 C5 C6 C1 4.8(4) . . . . ?
C4 C5 C7 C8 -66.3(3) . . . . ?
C4 C5 C7 C9 52.6(3) . . . . ?
C4 C5 C7 C10 173.1(3) . . . . ?
C6 C1 C2 N1 179.0(2) . . . . ?
C6 C1 C2 C3 -6.0(4) . . . . ?
C6 C5 C7 C8 113.6(3) . . . . ?
C6 C5 C7 C9 -127.6(3) . . . . ?
C6 C5 C7 C10 -7.1(4) . . . . ?
C7 C5 C6 C1 -175.0(2) . . . . ?
C11 P1 C1 C2 -135.3(2) . . . . ?
C11 P1 C1 C6 43.9(3) . . . . ?
C11 P1 C14 C15 -48.7(4) . . . . ?
C11 P1 C14 C16 81.8(3) . . . . ?
C14 P1 C1 C2 105.6(2) . . . . ?
C14 P1 C1 C6 -75.1(3) . . . . ?
C14 P1 C11 C12 -172.5(2) . . . . ?
C14 P1 C11 C13 -49.7(3) . . . . ?
C17 N1 C2 C1 -153.5(3) . . . . ?
C17 N1 C2 C3 31.7(4) . . . . ?
C17 C18 C19 P2 -179.4(2) . . . . ?
C17 C18 C19 C17 -0.6(4) . . . 3_666 ?
C19 P2 C23 C24 -61.1(2) . . . . ?
C19 P2 C23 C25 76.3(3) . . . . ?
C19 P2 C23 C25A 176.0(5) . . . . ?
C19 P2 C20 C21 64.9(4) . . . . ?
C19 P2 C20 C22 -172.7(3) . . . . ?
C19 P2 C20A C21A -57.2(7) . . . . ?
C19 P2 C20A C22A 65.6(8) . . . . ?
C19 C17 C18 C19 0.6(4) 3_666 . . . ?
C23 P2 C19 C17 145.9(2) . . . 3_666 ?
C23 P2 C19 C18 -35.2(3) . . . . ?
C23 P2 C20 C21 -178.6(3) . . . . ?
C23 P2 C20 C22 -56.1(4) . . . . ?
C23 P2 C20A C21A 60.6(7) . . . . ?
C23 P2 C20A C22A -176.6(7) . . . . ?
C20 P2 C19 C17 -93.5(3) . . . 3_666 ?
C20 P2 C19 C18 85.4(3) . . . . ?
C20 P2 C23 C24 -173.9(3) . . . . ?
C20 P2 C23 C25 -36.5(4) . . . . ?
C20A P2 C19 C17 -100.2(4) . . . 3_666 ?
C20A P2 C19 C18 78.7(4) . . . . ?
C20A P2 C23 C24 174.6(4) . . . . ?
C20A P2 C23 C25A 51.7(6) . . . . ?

_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_pnpopnpcl
_database_code_depnum_ccdc_archive 'CCDC 2003991'
loop_
_audit_author_name
_audit_author_address
'Cheng-Han Yu'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2020-05-14 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H86 Cl2 N2 O P4 Pd2'
_chemical_formula_sum            'C56 H86 Cl2 N2 O P4 Pd2'
_chemical_formula_weight         1210.84
_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'
Cl Cl 0.1484 0.1585 '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                   13.009(9)
_cell_length_b                   15.877(10)
_cell_length_c                   28.119(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.523(7)
_cell_angle_gamma                90
_cell_volume                     5797(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.557
_cell_measurement_theta_min      2.187
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0887 before and 0.0531 after correction. The Ratio of minimum to maximum transmission is 0.8517. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            167226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10995
_reflns_number_total             13357
_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 V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+6.8727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C26(H26), C45(H45), C48(H48), C51(H51), C54(H54)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C39(H39)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd1 Pd -0.01908(2) 0.12753(2) 0.65008(2) 0.01606(5) Uani 1 1 d . . . . .
Pd2 Pd 0.61812(2) 0.66015(2) 0.55562(2) 0.01311(4) Uani 1 1 d . . . . .
Cl1 Cl -0.12401(5) 0.05717(5) 0.59317(2) 0.03213(15) Uani 1 1 d . . . . .
Cl2 Cl 0.73305(4) 0.69537(4) 0.49908(2) 0.02222(12) Uani 1 1 d . . . . .
P1 P -0.11668(4) 0.09478(4) 0.71243(2) 0.01558(12) Uani 1 1 d . . . . .
P2 P 0.08988(4) 0.18484(4) 0.59793(2) 0.01445(11) Uani 1 1 d . . . . .
P3 P 0.68244(4) 0.52963(3) 0.57572(2) 0.01254(11) Uani 1 1 d . . . . .
P4 P 0.54434(4) 0.79090(4) 0.55544(2) 0.01538(12) Uani 1 1 d . . . . .
O1 O 0.46400(11) 0.28873(9) 0.64448(6) 0.0161(3) Uani 1 1 d . . . . .
N1 N 0.07683(14) 0.18249(12) 0.70079(6) 0.0149(4) Uani 1 1 d . . . . .
N2 N 0.51744(14) 0.63295(11) 0.60567(6) 0.0137(4) Uani 1 1 d . . . . .
C1 C 0.04021(16) 0.19778(13) 0.74587(7) 0.0141(4) Uani 1 1 d . . . . .
C2 C -0.05183(17) 0.15789(14) 0.75835(8) 0.0151(4) Uani 1 1 d . . . . .
C3 C -0.09077(17) 0.16967(14) 0.80340(8) 0.0168(4) Uani 1 1 d . . . . .
H3 H -0.152728 0.141782 0.810310 0.020 Uiso 1 1 calc R . . . .
C4 C -0.04246(17) 0.22032(14) 0.83818(8) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.04492(17) 0.26398(14) 0.82444(8) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.078269 0.301882 0.846517 0.021 Uiso 1 1 calc R . . . .
C6 C 0.08467(17) 0.25424(14) 0.78013(8) 0.0166(4) Uani 1 1 d . . . . .
H6 H 0.143179 0.286283 0.772625 0.020 Uiso 1 1 calc R . . . .
C7 C -0.07828(17) 0.22787(15) 0.88898(8) 0.0184(5) Uani 1 1 d . . . . .
C8 C -0.17984(19) 0.18148(18) 0.89491(9) 0.0268(6) Uani 1 1 d . . . . .
H8A H -0.233642 0.205342 0.872982 0.040 Uiso 1 1 calc GR . . . .
H8B H -0.199774 0.187829 0.927767 0.040 Uiso 1 1 calc GR . . . .
H8C H -0.171141 0.121580 0.887775 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.00380(19) 0.18737(17) 0.92325(8) 0.0246(5) Uani 1 1 d . . . . .
H9A H 0.011488 0.127815 0.915033 0.037 Uiso 1 1 calc GR . . . .
H9B H -0.017375 0.192051 0.955997 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.069688 0.216396 0.920604 0.037 Uiso 1 1 calc GR . . . .
C10 C -0.0934(2) 0.32024(16) 0.90239(9) 0.0276(6) Uani 1 1 d . . . . .
H10A H -0.028525 0.350856 0.899813 0.041 Uiso 1 1 calc GR . . . .
H10B H -0.114428 0.323710 0.935197 0.041 Uiso 1 1 calc GR . . . .
H10C H -0.146794 0.345325 0.880734 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.17655(16) 0.20444(13) 0.68864(8) 0.0136(4) Uani 1 1 d . . . . .
C12 C 0.26201(17) 0.21486(14) 0.72141(8) 0.0156(4) Uani 1 1 d . . . . .
H12 H 0.255013 0.202420 0.754100 0.019 Uiso 1 1 calc R . . . .
C13 C 0.35647(17) 0.24302(13) 0.70687(8) 0.0159(4) Uani 1 1 d . . . . .
H13 H 0.412397 0.251346 0.729727 0.019 Uiso 1 1 calc R . . . .
C14 C 0.36913(16) 0.25898(13) 0.65897(8) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.29030(17) 0.24170(13) 0.62535(8) 0.0154(4) Uani 1 1 d . . . . .
H15 H 0.300564 0.249132 0.592455 0.018 Uiso 1 1 calc R . . . .
C16 C 0.19541(16) 0.21328(13) 0.63963(7) 0.0141(4) Uani 1 1 d . . . . .
C17 C -0.25105(18) 0.13236(16) 0.70799(9) 0.0228(5) Uani 1 1 d . . . . .
H17 H -0.275099 0.137847 0.740952 0.027 Uiso 1 1 calc R . . . .
C18 C -0.2534(2) 0.21967(19) 0.68492(10) 0.0352(6) Uani 1 1 d . . . . .
H18A H -0.205206 0.256969 0.702877 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.323205 0.242909 0.685123 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.233443 0.215055 0.651984 0.053 Uiso 1 1 calc GR . . . .
C19 C -0.3232(2) 0.0721(2) 0.68006(11) 0.0398(7) Uani 1 1 d . . . . .
H19A H -0.298670 0.063652 0.648130 0.060 Uiso 1 1 calc GR . . . .
H19B H -0.392764 0.095914 0.677385 0.060 Uiso 1 1 calc GR . . . .
H19C H -0.324421 0.017869 0.696688 0.060 Uiso 1 1 calc GR . . . .
C20 C -0.11442(19) -0.01534(15) 0.73304(8) 0.0215(5) Uani 1 1 d . . . . .
H20 H -0.147538 -0.050486 0.706858 0.026 Uiso 1 1 calc R . . . .
C21 C -0.1717(3) -0.03230(17) 0.77802(10) 0.0363(7) Uani 1 1 d . . . . .
H21A H -0.135209 -0.005015 0.805375 0.055 Uiso 1 1 calc GR . . . .
H21B H -0.174944 -0.093146 0.783599 0.055 Uiso 1 1 calc GR . . . .
H21C H -0.241777 -0.009597 0.773867 0.055 Uiso 1 1 calc GR . . . .
C22 C -0.0014(2) -0.04175(17) 0.73937(11) 0.0340(6) Uani 1 1 d . . . . .
H22A H 0.030750 -0.036446 0.708883 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.002971 -0.100400 0.750171 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.034629 -0.005342 0.763099 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.04135(17) 0.28252(14) 0.56814(8) 0.0185(5) Uani 1 1 d . . . . .
H23 H 0.079690 0.291244 0.538786 0.022 Uiso 1 1 calc R . . . .
C24 C 0.0596(2) 0.35933(16) 0.60068(10) 0.0296(6) Uani 1 1 d . . . . .
H24A H 0.028931 0.349140 0.631128 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.027729 0.409124 0.585359 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.133787 0.368801 0.606331 0.044 Uiso 1 1 calc GR . . . .
C25 C -0.07343(18) 0.27130(16) 0.55317(9) 0.0236(5) Uani 1 1 d . . . . .
H25A H -0.082652 0.220713 0.533404 0.035 Uiso 1 1 calc GR . . . .
H25B H -0.098190 0.320645 0.534926 0.035 Uiso 1 1 calc GR . . . .
H25C H -0.112664 0.265401 0.581647 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.14632(18) 0.11900(14) 0.55221(8) 0.0195(5) Uani 1 1 d . . . . .
H26 H 0.212944 0.145290 0.544199 0.023 Uiso 1 1 calc R . . . .
C27 C 0.0780(2) 0.11207(17) 0.50638(8) 0.0263(5) Uani 1 1 d . . . . .
H27A H 0.010142 0.090561 0.513718 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.109633 0.073415 0.484377 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.070233 0.167777 0.491586 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.1699(3) 0.03208(17) 0.57302(11) 0.0385(7) Uani 1 1 d . . . . .
H28A H 0.105203 0.002678 0.578084 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.209927 0.037959 0.603509 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.209617 -0.000351 0.550858 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.49907(16) 0.54813(13) 0.61650(7) 0.0127(4) Uani 1 1 d . . . . .
C30 C 0.57137(16) 0.48686(13) 0.60330(7) 0.0126(4) Uani 1 1 d . . . . .
C31 C 0.55606(16) 0.40120(13) 0.61190(7) 0.0133(4) Uani 1 1 d . . . . .
H31 H 0.605538 0.361214 0.602826 0.016 Uiso 1 1 calc R . . . .
C32 C 0.46885(16) 0.37425(13) 0.63365(8) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.39431(16) 0.43291(14) 0.64472(7) 0.0150(4) Uani 1 1 d . . . . .
H33 H 0.332864 0.414449 0.658061 0.018 Uiso 1 1 calc R . . . .
C34 C 0.40910(16) 0.51805(14) 0.63640(8) 0.0147(4) Uani 1 1 d . . . . .
H34 H 0.357428 0.557036 0.644292 0.018 Uiso 1 1 calc R . . . .
C35 C 0.47817(16) 0.70038(14) 0.63071(8) 0.0145(4) Uani 1 1 d . . . . .
C36 C 0.44271(17) 0.69480(14) 0.67722(8) 0.0167(4) Uani 1 1 d . . . . .
H36 H 0.443007 0.641807 0.692917 0.020 Uiso 1 1 calc R . . . .
C37 C 0.40756(17) 0.76547(15) 0.70020(8) 0.0192(5) Uani 1 1 d . . . . .
H37 H 0.384569 0.759238 0.731426 0.023 Uiso 1 1 calc R . . . .
C38 C 0.40446(17) 0.84586(15) 0.67935(8) 0.0193(5) Uani 1 1 d . . . . .
C39 C 0.43946(17) 0.85143(14) 0.63382(8) 0.0186(5) Uani 1 1 d . . . . .
H39 H 0.437109 0.904506 0.618190 0.022 Uiso 1 1 calc R . . . .
C40 C 0.47822(17) 0.78172(14) 0.60994(8) 0.0164(4) Uani 1 1 d . . . . .
C41 C 0.36985(19) 0.92336(16) 0.70738(9) 0.0249(5) Uani 1 1 d . . . . .
C42 C 0.2566(2) 0.9156(2) 0.71730(11) 0.0392(7) Uani 1 1 d . . . . .
H42A H 0.215030 0.912822 0.687064 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.235750 0.964774 0.735476 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.245983 0.864326 0.735745 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.3858(3) 1.00536(17) 0.68019(11) 0.0397(7) Uani 1 1 d . . . . .
H43A H 0.458707 1.011030 0.673745 0.060 Uiso 1 1 calc GR . . . .
H43B H 0.365074 1.053209 0.699414 0.060 Uiso 1 1 calc GR . . . .
H43C H 0.344004 1.004337 0.650000 0.060 Uiso 1 1 calc GR . . . .
C44 C 0.4354(2) 0.92868(19) 0.75462(10) 0.0349(7) Uani 1 1 d . . . . .
H44A H 0.420414 0.880171 0.774602 0.052 Uiso 1 1 calc GR . . . .
H44B H 0.419005 0.980789 0.771233 0.052 Uiso 1 1 calc GR . . . .
H44C H 0.508562 0.928480 0.748153 0.052 Uiso 1 1 calc GR . . . .
C45 C 0.71991(17) 0.45687(14) 0.52889(8) 0.0166(4) Uani 1 1 d . . . . .
H45 H 0.726111 0.398723 0.542427 0.020 Uiso 1 1 calc R . . . .
C46 C 0.63622(19) 0.45730(16) 0.48822(8) 0.0244(5) Uani 1 1 d . . . . .
H46A H 0.570493 0.439964 0.500412 0.037 Uiso 1 1 calc GR . . . .
H46B H 0.655082 0.418017 0.463321 0.037 Uiso 1 1 calc GR . . . .
H46C H 0.629475 0.514188 0.474868 0.037 Uiso 1 1 calc GR . . . .
C47 C 0.82447(18) 0.48320(16) 0.51046(9) 0.0236(5) Uani 1 1 d . . . . .
H47A H 0.819724 0.540975 0.498261 0.035 Uiso 1 1 calc GR . . . .
H47B H 0.842315 0.445073 0.484826 0.035 Uiso 1 1 calc GR . . . .
H47C H 0.877785 0.480264 0.536589 0.035 Uiso 1 1 calc GR . . . .
C48 C 0.78766(17) 0.52803(15) 0.62291(8) 0.0179(5) Uani 1 1 d . . . . .
H48 H 0.851635 0.548129 0.608502 0.022 Uiso 1 1 calc R . . . .
C49 C 0.80919(19) 0.44020(15) 0.64293(9) 0.0233(5) Uani 1 1 d . . . . .
H49A H 0.749481 0.420553 0.659432 0.035 Uiso 1 1 calc GR . . . .
H49B H 0.869774 0.442049 0.665409 0.035 Uiso 1 1 calc GR . . . .
H49C H 0.822170 0.401505 0.616813 0.035 Uiso 1 1 calc GR . . . .
C50 C 0.7637(2) 0.58980(16) 0.66267(9) 0.0251(5) Uani 1 1 d . . . . .
H50A H 0.754206 0.646458 0.649280 0.038 Uiso 1 1 calc GR . . . .
H50B H 0.820952 0.590257 0.686986 0.038 Uiso 1 1 calc GR . . . .
H50C H 0.700502 0.572148 0.677143 0.038 Uiso 1 1 calc GR . . . .
C51 C 0.45353(18) 0.83048(15) 0.50782(8) 0.0203(5) Uani 1 1 d . . . . .
H51 H 0.431521 0.888483 0.516619 0.024 Uiso 1 1 calc R . . . .
C52 C 0.5068(2) 0.83570(19) 0.46038(9) 0.0333(6) Uani 1 1 d . . . . .
H52A H 0.564698 0.875158 0.463784 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.457268 0.855447 0.435147 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.532189 0.779823 0.452079 0.050 Uiso 1 1 calc GR . . . .
C53 C 0.3588(2) 0.7754(2) 0.50214(11) 0.0404(7) Uani 1 1 d . . . . .
H53A H 0.378810 0.718488 0.492826 0.061 Uiso 1 1 calc GR . . . .
H53B H 0.310695 0.799072 0.477490 0.061 Uiso 1 1 calc GR . . . .
H53C H 0.325474 0.772826 0.532434 0.061 Uiso 1 1 calc GR . . . .
C54 C 0.64690(19) 0.87186(15) 0.56322(9) 0.0238(5) Uani 1 1 d . . . . .
H54 H 0.691914 0.864165 0.535969 0.029 Uiso 1 1 calc R . . . .
C55 C 0.6124(2) 0.96284(16) 0.56129(10) 0.0318(6) Uani 1 1 d . . . . .
H55A H 0.572020 0.973196 0.531288 0.048 Uiso 1 1 calc GR . . . .
H55B H 0.672933 0.999726 0.563199 0.048 Uiso 1 1 calc GR . . . .
H55C H 0.569961 0.974535 0.588129 0.048 Uiso 1 1 calc GR . . . .
C56 C 0.7146(2) 0.85260(16) 0.60824(10) 0.0300(6) Uani 1 1 d . . . . .
H56A H 0.673437 0.857251 0.636168 0.045 Uiso 1 1 calc GR . . . .
H56B H 0.771717 0.892887 0.611126 0.045 Uiso 1 1 calc GR . . . .
H56C H 0.742059 0.795304 0.606311 0.045 Uiso 1 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 Cl1 2.3244(11) . ?
Pd1 P1 2.2869(12) . ?
Pd1 P2 2.2898(11) . ?
Pd1 N1 2.033(2) . ?
Pd2 Cl2 2.3169(12) . ?
Pd2 P3 2.2925(13) . ?
Pd2 P4 2.2869(14) . ?
Pd2 N2 2.027(2) . ?
P1 C2 1.802(2) . ?
P1 C17 1.844(3) . ?
P1 C20 1.842(3) . ?
P2 C16 1.807(2) . ?
P2 C23 1.855(2) . ?
P2 C26 1.844(2) . ?
P3 C30 1.813(2) . ?
P3 C45 1.840(2) . ?
P3 C48 1.847(2) . ?
P4 C40 1.809(2) . ?
P4 C51 1.841(2) . ?
P4 C54 1.856(3) . ?
O1 C14 1.405(3) . ?
O1 C32 1.394(3) . ?
N1 C1 1.402(3) . ?
N1 C11 1.406(3) . ?
N2 C29 1.404(3) . ?
N2 C35 1.395(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.406(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.406(3) . ?
C4 C7 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.531(3) . ?
C7 C9 1.535(3) . ?
C7 C10 1.530(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.410(3) . ?
C11 C16 1.421(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.530(4) . ?
C17 C19 1.524(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.531(3) . ?
C20 C22 1.529(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.534(3) . ?
C23 C25 1.537(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(3) . ?
C26 C28 1.523(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.418(3) . ?
C29 C34 1.411(3) . ?
C30 C31 1.398(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 C33 1.393(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(3) . ?
C35 C40 1.417(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(3) . ?
C38 C39 1.388(3) . ?
C38 C41 1.543(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.404(3) . ?
C41 C42 1.521(4) . ?
C41 C43 1.530(4) . ?
C41 C44 1.536(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.530(3) . ?
C45 C47 1.543(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.523(3) . ?
C48 C50 1.534(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 1.0000 . ?
C51 C52 1.542(4) . ?
C51 C53 1.512(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.512(4) . ?
C54 C56 1.528(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
P1 Pd1 Cl1 95.07(5) . . ?
P1 Pd1 P2 167.43(2) . . ?
P2 Pd1 Cl1 96.35(5) . . ?
N1 Pd1 Cl1 176.63(6) . . ?
N1 Pd1 P1 84.57(7) . . ?
N1 Pd1 P2 84.33(7) . . ?
P3 Pd2 Cl2 98.41(3) . . ?
P4 Pd2 Cl2 93.89(3) . . ?
P4 Pd2 P3 165.43(2) . . ?
N2 Pd2 Cl2 178.31(5) . . ?
N2 Pd2 P3 82.98(6) . . ?
N2 Pd2 P4 84.60(6) . . ?
C2 P1 Pd1 99.52(8) . . ?
C2 P1 C17 105.58(11) . . ?
C2 P1 C20 107.74(11) . . ?
C17 P1 Pd1 116.31(9) . . ?
C20 P1 Pd1 117.27(8) . . ?
C20 P1 C17 108.98(11) . . ?
C16 P2 Pd1 99.16(9) . . ?
C16 P2 C23 107.94(11) . . ?
C16 P2 C26 105.95(11) . . ?
C23 P2 Pd1 114.49(8) . . ?
C26 P2 Pd1 120.65(9) . . ?
C26 P2 C23 107.35(11) . . ?
C30 P3 Pd2 98.95(8) . . ?
C30 P3 C45 108.91(11) . . ?
C30 P3 C48 105.22(11) . . ?
C45 P3 Pd2 119.98(8) . . ?
C45 P3 C48 106.76(11) . . ?
C48 P3 Pd2 115.64(8) . . ?
C40 P4 Pd2 98.41(8) . . ?
C40 P4 C51 109.06(12) . . ?
C40 P4 C54 109.37(11) . . ?
C51 P4 Pd2 124.19(8) . . ?
C51 P4 C54 105.89(11) . . ?
C54 P4 Pd2 109.26(10) . . ?
C32 O1 C14 116.31(16) . . ?
C1 N1 Pd1 118.72(14) . . ?
C1 N1 C11 123.14(18) . . ?
C11 N1 Pd1 118.14(14) . . ?
C29 N2 Pd2 118.73(13) . . ?
C35 N2 Pd2 117.33(14) . . ?
C35 N2 C29 123.63(18) . . ?
N1 C1 C2 119.03(19) . . ?
N1 C1 C6 125.3(2) . . ?
C6 C1 C2 115.54(19) . . ?
C1 C2 P1 115.87(16) . . ?
C3 C2 P1 122.75(17) . . ?
C3 C2 C1 121.4(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 115.5(2) . . ?
C3 C4 C7 123.5(2) . . ?
C5 C4 C7 121.0(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 C9 108.21(19) . . ?
C8 C7 C4 112.17(19) . . ?
C8 C7 C9 107.6(2) . . ?
C10 C7 C4 110.80(19) . . ?
C10 C7 C8 108.0(2) . . ?
C10 C7 C9 110.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 124.9(2) . . ?
N1 C11 C16 118.50(19) . . ?
C12 C11 C16 116.49(19) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 O1 120.05(19) . . ?
C15 C14 O1 119.8(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 P2 115.78(16) . . ?
C15 C16 P2 122.96(17) . . ?
C15 C16 C11 121.3(2) . . ?
P1 C17 H17 108.3 . . ?
C18 C17 P1 108.44(17) . . ?
C18 C17 H17 108.3 . . ?
C19 C17 P1 112.49(19) . . ?
C19 C17 H17 108.3 . . ?
C19 C17 C18 110.8(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20 107.5 . . ?
C21 C20 P1 115.33(17) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 P1 107.07(17) . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 111.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23 108.4 . . ?
C24 C23 P2 111.07(17) . . ?
C24 C23 H23 108.4 . . ?
C24 C23 C25 111.6(2) . . ?
C25 C23 P2 108.96(16) . . ?
C25 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P2 C26 H26 108.0 . . ?
C27 C26 P2 113.20(17) . . ?
C27 C26 H26 108.0 . . ?
C28 C26 P2 108.98(18) . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 110.6(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 118.45(18) . . ?
N2 C29 C34 124.53(19) . . ?
C34 C29 C30 116.82(19) . . ?
C29 C30 P3 114.44(16) . . ?
C31 C30 P3 124.34(16) . . ?
C31 C30 C29 121.22(19) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.32(19) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 O1 116.46(19) . . ?
C31 C32 C33 119.4(2) . . ?
C33 C32 O1 124.11(19) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.6(2) . . ?
C33 C34 H34 119.2 . . ?
N2 C35 C36 124.6(2) . . ?
N2 C35 C40 118.8(2) . . ?
C36 C35 C40 116.5(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.9(2) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C41 120.9(2) . . ?
C39 C38 C37 116.1(2) . . ?
C39 C38 C41 122.9(2) . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.6(2) . . ?
C40 C39 H39 118.7 . . ?
C35 C40 P4 115.77(16) . . ?
C39 C40 P4 123.02(17) . . ?
C39 C40 C35 120.8(2) . . ?
C42 C41 C38 110.2(2) . . ?
C42 C41 C43 108.9(2) . . ?
C42 C41 C44 109.8(2) . . ?
C43 C41 C38 111.7(2) . . ?
C43 C41 C44 107.5(2) . . ?
C44 C41 C38 108.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P3 C45 H45 109.0 . . ?
C46 C45 P3 108.95(16) . . ?
C46 C45 H45 109.0 . . ?
C46 C45 C47 110.4(2) . . ?
C47 C45 P3 110.37(16) . . ?
C47 C45 H45 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
P3 C48 H48 107.6 . . ?
C49 C48 P3 112.91(16) . . ?
C49 C48 H48 107.6 . . ?
C49 C48 C50 110.9(2) . . ?
C50 C48 P3 109.87(16) . . ?
C50 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P4 C51 H51 108.4 . . ?
C52 C51 P4 110.19(18) . . ?
C52 C51 H51 108.4 . . ?
C53 C51 P4 111.20(18) . . ?
C53 C51 H51 108.4 . . ?
C53 C51 C52 110.3(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
P4 C54 H54 106.0 . . ?
C55 C54 P4 116.60(18) . . ?
C55 C54 H54 106.0 . . ?
C55 C54 C56 112.0(2) . . ?
C56 C54 P4 109.43(17) . . ?
C56 C54 H54 106.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Pd1 P1 C2 C1 -7.07(18) . . . . ?
Pd1 P1 C2 C3 170.95(18) . . . . ?
Pd1 P1 C17 C18 -37.63(19) . . . . ?
Pd1 P1 C17 C19 85.2(2) . . . . ?
Pd1 P1 C20 C21 173.88(17) . . . . ?
Pd1 P1 C20 C22 48.93(19) . . . . ?
Pd1 P2 C16 C11 -8.21(17) . . . . ?
Pd1 P2 C16 C15 171.36(17) . . . . ?
Pd1 P2 C23 C24 80.80(18) . . . . ?
Pd1 P2 C23 C25 -42.49(18) . . . . ?
Pd1 P2 C26 C27 87.11(18) . . . . ?
Pd1 P2 C26 C28 -36.5(2) . . . . ?
Pd1 N1 C1 C2 14.4(3) . . . . ?
Pd1 N1 C1 C6 -161.95(18) . . . . ?
Pd1 N1 C11 C12 -156.79(17) . . . . ?
Pd1 N1 C11 C16 20.1(3) . . . . ?
Pd2 P3 C30 C29 -17.50(16) . . . . ?
Pd2 P3 C30 C31 163.16(18) . . . . ?
Pd2 P3 C45 C46 -44.65(18) . . . . ?
Pd2 P3 C45 C47 76.78(17) . . . . ?
Pd2 P3 C48 C49 166.12(14) . . . . ?
Pd2 P3 C48 C50 41.72(18) . . . . ?
Pd2 P4 C40 C35 -8.61(18) . . . . ?
Pd2 P4 C40 C39 164.10(18) . . . . ?
Pd2 P4 C51 C52 -62.9(2) . . . . ?
Pd2 P4 C51 C53 59.7(2) . . . . ?
Pd2 P4 C54 C55 176.79(18) . . . . ?
Pd2 P4 C54 C56 -54.8(2) . . . . ?
Pd2 N2 C29 C30 18.3(3) . . . . ?
Pd2 N2 C29 C34 -156.38(17) . . . . ?
Pd2 N2 C35 C36 -153.59(18) . . . . ?
Pd2 N2 C35 C40 22.7(3) . . . . ?
P1 C2 C3 C4 -177.96(18) . . . . ?
P3 C30 C31 C32 179.42(16) . . . . ?
O1 C14 C15 C16 -179.08(19) . . . . ?
O1 C32 C33 C34 174.4(2) . . . . ?
N1 C1 C2 P1 -3.3(3) . . . . ?
N1 C1 C2 C3 178.7(2) . . . . ?
N1 C1 C6 C5 -178.3(2) . . . . ?
N1 C11 C12 C13 -175.0(2) . . . . ?
N1 C11 C16 P2 -5.8(3) . . . . ?
N1 C11 C16 C15 174.6(2) . . . . ?
N2 C29 C30 P3 2.4(3) . . . . ?
N2 C29 C30 C31 -178.22(19) . . . . ?
N2 C29 C34 C33 177.7(2) . . . . ?
N2 C35 C36 C37 178.1(2) . . . . ?
N2 C35 C40 P4 -7.1(3) . . . . ?
N2 C35 C40 C39 180.0(2) . . . . ?
C1 N1 C11 C12 24.1(3) . . . . ?
C1 N1 C11 C16 -159.0(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 P1 C17 C18 71.6(2) . . . . ?
C2 P1 C17 C19 -165.53(19) . . . . ?
C2 P1 C20 C21 62.8(2) . . . . ?
C2 P1 C20 C22 -62.19(19) . . . . ?
C2 C1 C6 C5 5.2(3) . . . . ?
C2 C3 C4 C5 4.1(3) . . . . ?
C2 C3 C4 C7 -174.4(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C3 C4 C7 C8 -6.6(3) . . . . ?
C3 C4 C7 C9 111.9(2) . . . . ?
C3 C4 C7 C10 -127.5(2) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C5 C4 C7 C8 175.0(2) . . . . ?
C5 C4 C7 C9 -66.5(3) . . . . ?
C5 C4 C7 C10 54.1(3) . . . . ?
C6 C1 C2 P1 173.47(16) . . . . ?
C6 C1 C2 C3 -4.6(3) . . . . ?
C7 C4 C5 C6 175.0(2) . . . . ?
C11 N1 C1 C2 -166.5(2) . . . . ?
C11 N1 C1 C6 17.1(3) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C12 C11 C16 P2 171.37(16) . . . . ?
C12 C11 C16 C15 -8.2(3) . . . . ?
C12 C13 C14 O1 178.94(19) . . . . ?
C12 C13 C14 C15 -4.3(3) . . . . ?
C13 C14 C15 C16 4.1(3) . . . . ?
C14 O1 C32 C31 -169.67(19) . . . . ?
C14 O1 C32 C33 12.6(3) . . . . ?
C14 C15 C16 P2 -177.26(17) . . . . ?
C14 C15 C16 C11 2.3(3) . . . . ?
C16 P2 C23 C24 -28.56(19) . . . . ?
C16 P2 C23 C25 -151.84(15) . . . . ?
C16 P2 C26 C27 -161.67(17) . . . . ?
C16 P2 C26 C28 74.8(2) . . . . ?
C16 C11 C12 C13 8.1(3) . . . . ?
C17 P1 C2 C1 -127.96(18) . . . . ?
C17 P1 C2 C3 50.1(2) . . . . ?
C17 P1 C20 C21 -51.3(2) . . . . ?
C17 P1 C20 C22 -176.28(17) . . . . ?
C20 P1 C2 C1 115.71(18) . . . . ?
C20 P1 C2 C3 -66.3(2) . . . . ?
C20 P1 C17 C18 -172.91(17) . . . . ?
C20 P1 C17 C19 -50.0(2) . . . . ?
C23 P2 C16 C11 111.37(17) . . . . ?
C23 P2 C16 C15 -69.1(2) . . . . ?
C23 P2 C26 C27 -46.5(2) . . . . ?
C23 P2 C26 C28 -170.10(18) . . . . ?
C26 P2 C16 C11 -133.89(17) . . . . ?
C26 P2 C16 C15 45.7(2) . . . . ?
C26 P2 C23 C24 -142.38(17) . . . . ?
C26 P2 C23 C25 94.34(17) . . . . ?
C29 N2 C35 C36 19.9(3) . . . . ?
C29 N2 C35 C40 -163.8(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 P3 C45 C46 68.15(19) . . . . ?
C30 P3 C45 C47 -170.42(15) . . . . ?
C30 P3 C48 C49 58.10(18) . . . . ?
C30 P3 C48 C50 -66.30(18) . . . . ?
C30 C29 C34 C33 2.9(3) . . . . ?
C30 C31 C32 O1 -174.77(19) . . . . ?
C30 C31 C32 C33 3.1(3) . . . . ?
C31 C32 C33 C34 -3.3(3) . . . . ?
C32 O1 C14 C13 -103.2(2) . . . . ?
C32 O1 C14 C15 80.0(2) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C34 C29 C30 P3 177.55(16) . . . . ?
C34 C29 C30 C31 -3.1(3) . . . . ?
C35 N2 C29 C30 -155.0(2) . . . . ?
C35 N2 C29 C34 30.2(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C36 C35 C40 P4 169.50(16) . . . . ?
C36 C35 C40 C39 -3.4(3) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C36 C37 C38 C41 -176.9(2) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C37 C38 C41 C42 -66.3(3) . . . . ?
C37 C38 C41 C43 172.6(2) . . . . ?
C37 C38 C41 C44 54.1(3) . . . . ?
C38 C39 C40 P4 -168.94(18) . . . . ?
C38 C39 C40 C35 3.4(3) . . . . ?
C39 C38 C41 C42 117.4(3) . . . . ?
C39 C38 C41 C43 -3.7(3) . . . . ?
C39 C38 C41 C44 -122.2(3) . . . . ?
C40 P4 C51 C52 -177.83(17) . . . . ?
C40 P4 C51 C53 -55.3(2) . . . . ?
C40 P4 C54 C55 -76.5(2) . . . . ?
C40 P4 C54 C56 51.9(2) . . . . ?
C40 C35 C36 C37 1.7(3) . . . . ?
C41 C38 C39 C40 175.0(2) . . . . ?
C45 P3 C30 C29 -143.57(16) . . . . ?
C45 P3 C30 C31 37.1(2) . . . . ?
C45 P3 C48 C49 -57.54(19) . . . . ?
C45 P3 C48 C50 178.06(16) . . . . ?
C48 P3 C30 C29 102.28(17) . . . . ?
C48 P3 C30 C31 -77.1(2) . . . . ?
C48 P3 C45 C46 -178.71(16) . . . . ?
C48 P3 C45 C47 -57.28(18) . . . . ?
C51 P4 C40 C35 122.09(18) . . . . ?
C51 P4 C40 C39 -65.2(2) . . . . ?
C51 P4 C54 C55 40.9(2) . . . . ?
C51 P4 C54 C56 169.31(18) . . . . ?
C54 P4 C40 C35 -122.53(18) . . . . ?
C54 P4 C40 C39 50.2(2) . . . . ?
C54 P4 C51 C52 64.6(2) . . . . ?
C54 P4 C51 C53 -172.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
