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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_av74
_database_code_depnum_ccdc_archive 'CCDC 1836984'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 O8 P4 Pd2'
_chemical_formula_sum            'C48 H62 O8 P4 Pd2'
_chemical_formula_weight         1103.65
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c48 h62 o8 p4 Pd2'
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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3653(2)
_cell_length_b                   35.4662(5)
_cell_length_c                   10.0227(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.230(2)
_cell_angle_gamma                90
_cell_volume                     2968.87(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21320
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.1330
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            55852
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.698
_diffrn_reflns_theta_min         3.264
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6095
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 115.00   0.50   20.00    --   15.99 178.00  60.00  160
  2  ω    -25.00 112.00   0.50   20.00    --   15.99  77.00  30.00  274
  3  ω    -26.00 104.00   0.50   20.00    --   15.99  38.00-120.00  260
  4  ω    -72.00  55.00   0.50   20.00    --   15.99 -57.00-180.00  254
  5  ω     35.00 115.00   0.50   20.00    --   15.99 178.00 120.00  160
  6  ω   -114.00 -57.00   0.50   20.00    --  -15.36-178.00 120.00  114
  7  ω    -20.00  34.00   0.50   20.00    --  -15.36 -99.00  60.00  108
  8  ω    -72.00  55.00   0.50   20.00    --   15.99 -57.00 -60.00  254
  9  ω    -25.00  23.00   0.50   20.00    --   15.99  80.00 -52.00   96
 10  ω    -80.00  57.00   0.50   20.00    --   15.99 -77.00 120.00  274
 11  ω    -23.00   2.00   0.50   20.00    --   15.99  57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0767670000
_diffrn_orient_matrix_UB_12      -0.0071139000
_diffrn_orient_matrix_UB_13      0.0131190000
_diffrn_orient_matrix_UB_21      0.0119433000
_diffrn_orient_matrix_UB_22      -0.0154143000
_diffrn_orient_matrix_UB_23      -0.0434273000
_diffrn_orient_matrix_UB_31      0.0342555000
_diffrn_orient_matrix_UB_32      -0.0105782000
_diffrn_orient_matrix_UB_33      0.0544676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.846
_reflns_number_gt                10286
_reflns_number_total             12366
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_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         0.500
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 4166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0757
_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, All O(H) groups
2.a Riding coordinates:
 O1(H1), O5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5A), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
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), C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66960(5) 0.37507(2) 0.39142(3) 0.05950(12) Uani 1 1 d . . . . .
Pd2 Pd 0.79347(5) 0.62696(2) 0.39579(3) 0.05660(11) Uani 1 1 d . . . . .
P1 P 0.63878(19) 0.31263(4) 0.36809(14) 0.0595(4) Uani 1 1 d . . . . .
P2 P 0.70310(18) 0.36904(4) 0.61258(12) 0.0635(4) Uani 1 1 d . . . . .
P3 P 0.81628(18) 0.68888(4) 0.36697(14) 0.0549(3) Uani 1 1 d . . . . .
P4 P 0.78569(18) 0.63419(4) 0.61683(11) 0.0573(3) Uani 1 1 d . . . . .
O1 O 0.6538(5) 0.28667(9) 0.4934(3) 0.0825(12) Uani 1 1 d . . . . .
H1 H 0.684330 0.302883 0.581522 0.124 Uiso 1 1 d R . . . .
O2 O 0.6904(6) 0.33026(10) 0.6774(3) 0.0906(13) Uani 1 1 d . . . . .
O3 O 0.6584(5) 0.40061(8) 0.1860(3) 0.0641(9) Uani 1 1 d . . . . .
O4 O 0.6919(6) 0.43399(10) 0.3694(3) 0.0745(12) Uani 1 1 d . . . . .
O5 O 0.8146(5) 0.71533(9) 0.4902(3) 0.0718(10) Uani 1 1 d . . . . .
H5 H 0.816887 0.697326 0.579582 0.108 Uiso 1 1 d R . . . .
O6 O 0.8119(5) 0.67341(9) 0.6775(3) 0.0768(11) Uani 1 1 d . . . . .
O7 O 0.7910(5) 0.60106(8) 0.1940(3) 0.0694(10) Uani 1 1 d . . . . .
O8 O 0.7712(5) 0.56638(10) 0.3754(3) 0.0709(12) Uani 1 1 d . . . . .
C1 C 0.7849(6) 0.29504(12) 0.2590(5) 0.0566(12) Uani 1 1 d . . . . .
C2 C 0.8351(7) 0.31488(15) 0.1500(5) 0.0694(14) Uani 1 1 d . . . . .
H2 H 0.793264 0.338753 0.131978 0.083 Uiso 1 1 calc R . . . .
C3 C 0.9455(8) 0.30009(17) 0.0675(6) 0.0829(17) Uani 1 1 d . . . . .
H3 H 0.977311 0.313918 -0.005215 0.099 Uiso 1 1 calc R . . . .
C4 C 1.0076(8) 0.26540(19) 0.0926(6) 0.0895(19) Uani 1 1 d . . . . .
H4 H 1.081640 0.255527 0.036245 0.107 Uiso 1 1 calc R . . . .
C5 C 0.9644(8) 0.24511(17) 0.1968(7) 0.0880(19) Uani 1 1 d . . . . .
H5A H 1.009420 0.221448 0.212804 0.106 Uiso 1 1 calc R . . . .
C6 C 0.8504(8) 0.25940(14) 0.2830(6) 0.0755(16) Uani 1 1 d . . . . .
H6 H 0.819545 0.245121 0.355035 0.091 Uiso 1 1 calc R . . . .
C7 C 0.4416(7) 0.30280(14) 0.2873(6) 0.0719(15) Uani 1 1 d . . . . .
C8 C 0.4226(8) 0.32174(18) 0.1526(6) 0.0867(18) Uani 1 1 d . . . . .
H8A H 0.448124 0.348029 0.162039 0.130 Uiso 1 1 calc GR . . . .
H8B H 0.313996 0.319046 0.117597 0.130 Uiso 1 1 calc GR . . . .
H8C H 0.493471 0.310205 0.092593 0.130 Uiso 1 1 calc GR . . . .
C9 C 0.4280(8) 0.25887(16) 0.2701(7) 0.0904(19) Uani 1 1 d . . . . .
H9A H 0.505396 0.250370 0.209623 0.136 Uiso 1 1 calc GR . . . .
H9B H 0.322389 0.252492 0.234952 0.136 Uiso 1 1 calc GR . . . .
H9C H 0.448050 0.246902 0.355353 0.136 Uiso 1 1 calc GR . . . .
C10 C 0.3119(8) 0.3156(2) 0.3809(8) 0.101(2) Uani 1 1 d . . . . .
H10A H 0.325465 0.302376 0.464371 0.152 Uiso 1 1 calc GR . . . .
H10B H 0.207864 0.310173 0.340098 0.152 Uiso 1 1 calc GR . . . .
H10C H 0.321575 0.342230 0.396614 0.152 Uiso 1 1 calc GR . . . .
C11 C 0.5615(7) 0.39951(15) 0.6906(5) 0.0636(13) Uani 1 1 d . . . . .
C12 C 0.4930(7) 0.38622(18) 0.8050(5) 0.0751(16) Uani 1 1 d . . . . .
H12 H 0.518006 0.362069 0.835710 0.090 Uiso 1 1 calc R . . . .
C13 C 0.3904(9) 0.4078(2) 0.8729(7) 0.098(2) Uani 1 1 d . . . . .
H13 H 0.347409 0.398762 0.950318 0.117 Uiso 1 1 calc R . . . .
C14 C 0.3523(9) 0.4424(3) 0.8260(7) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.280175 0.457021 0.870846 0.128 Uiso 1 1 calc R . . . .
C15 C 0.4172(8) 0.4568(2) 0.7133(7) 0.100(2) Uani 1 1 d . . . . .
H15 H 0.391131 0.481057 0.683881 0.120 Uiso 1 1 calc R . . . .
C16 C 0.5205(8) 0.43509(18) 0.6454(6) 0.0818(17) Uani 1 1 d . . . . .
H16 H 0.563248 0.444379 0.568305 0.098 Uiso 1 1 calc R . . . .
C17 C 0.9087(8) 0.38684(17) 0.6643(6) 0.0816(17) Uani 1 1 d . . . . .
C18 C 1.0264(11) 0.3618(3) 0.5988(9) 0.152(4) Uani 1 1 d . . . . .
H18A H 1.034080 0.338094 0.645164 0.228 Uiso 1 1 calc GR . . . .
H18B H 1.129500 0.373697 0.602005 0.228 Uiso 1 1 calc GR . . . .
H18C H 0.990544 0.357491 0.507332 0.228 Uiso 1 1 calc GR . . . .
C19 C 0.9309(9) 0.4277(2) 0.6294(9) 0.114(3) Uani 1 1 d . . . . .
H19A H 0.917793 0.430875 0.534276 0.171 Uiso 1 1 calc GR . . . .
H19B H 1.036433 0.435718 0.659843 0.171 Uiso 1 1 calc GR . . . .
H19C H 0.852753 0.442702 0.671844 0.171 Uiso 1 1 calc GR . . . .
C20 C 0.9319(9) 0.3818(3) 0.8148(7) 0.120(3) Uani 1 1 d . . . . .
H20A H 0.863612 0.399103 0.858566 0.179 Uiso 1 1 calc GR . . . .
H20B H 1.041551 0.386827 0.842621 0.179 Uiso 1 1 calc GR . . . .
H20C H 0.905169 0.356462 0.838201 0.179 Uiso 1 1 calc GR . . . .
C21 C 0.6853(7) 0.43179(11) 0.2427(4) 0.0574(12) Uani 1 1 d . . . . .
C22 C 0.7063(6) 0.46700(11) 0.1645(4) 0.0485(10) Uani 1 1 d . . . . .
C23 C 0.7163(7) 0.46707(13) 0.0286(5) 0.0644(14) Uani 1 1 d . . . . .
H23 H 0.701686 0.444714 -0.019050 0.077 Uiso 1 1 calc R . . . .
C24 C 0.7476(10) 0.49977(16) -0.0378(4) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.756443 0.499371 -0.129912 0.097 Uiso 1 1 calc R . . . .
C25 C 0.7660(7) 0.53317(13) 0.0308(4) 0.0647(14) Uani 1 1 d . . . . .
H25 H 0.786137 0.555293 -0.015113 0.078 Uiso 1 1 calc R . . . .
C26 C 0.7547(6) 0.53404(12) 0.1695(4) 0.0523(11) Uani 1 1 d . . . . .
C27 C 0.7306(7) 0.50083(12) 0.2343(4) 0.0520(12) Uani 1 1 d . . . . .
H27 H 0.730307 0.500703 0.327076 0.062 Uiso 1 1 calc R . . . .
C28 C 0.7747(7) 0.56880(12) 0.2472(4) 0.0595(13) Uani 1 1 d . . . . .
C29 C 0.6553(6) 0.70516(12) 0.2523(5) 0.0553(12) Uani 1 1 d . . . . .
C30 C 0.5918(7) 0.68315(14) 0.1482(5) 0.0647(13) Uani 1 1 d . . . . .
H30 H 0.628912 0.658707 0.137004 0.078 Uiso 1 1 calc R . . . .
C31 C 0.4763(7) 0.69713(17) 0.0634(6) 0.0797(16) Uani 1 1 d . . . . .
H31 H 0.436172 0.682007 -0.006542 0.096 Uiso 1 1 calc R . . . .
C32 C 0.4153(8) 0.73286(17) 0.0758(6) 0.0813(17) Uani 1 1 d . . . . .
H32 H 0.337119 0.742287 0.015050 0.098 Uiso 1 1 calc R . . . .
C33 C 0.4751(7) 0.75403(15) 0.1823(6) 0.0753(15) Uani 1 1 d . . . . .
H33 H 0.434233 0.778082 0.194740 0.090 Uiso 1 1 calc R . . . .
C34 C 0.5911(7) 0.74099(14) 0.2691(5) 0.0688(14) Uani 1 1 d . . . . .
H34 H 0.628429 0.755956 0.340429 0.083 Uiso 1 1 calc R . . . .
C35 C 1.0040(7) 0.69933(13) 0.2848(5) 0.0637(13) Uani 1 1 d . . . . .
C36 C 1.0080(8) 0.67979(16) 0.1514(6) 0.0771(16) Uani 1 1 d . . . . .
H36A H 0.992146 0.653213 0.162975 0.116 Uiso 1 1 calc GR . . . .
H36B H 1.109879 0.684068 0.114492 0.116 Uiso 1 1 calc GR . . . .
H36C H 0.924464 0.689668 0.091657 0.116 Uiso 1 1 calc GR . . . .
C37 C 1.0228(8) 0.74198(16) 0.2733(6) 0.0852(17) Uani 1 1 d . . . . .
H37A H 0.924785 0.752727 0.236228 0.128 Uiso 1 1 calc GR . . . .
H37B H 1.108007 0.747577 0.216185 0.128 Uiso 1 1 calc GR . . . .
H37C H 1.047461 0.752460 0.360377 0.128 Uiso 1 1 calc GR . . . .
C38 C 1.1423(8) 0.6843(2) 0.3811(7) 0.102(2) Uani 1 1 d . . . . .
H38A H 1.133793 0.695253 0.467998 0.153 Uiso 1 1 calc GR . . . .
H38B H 1.243410 0.691040 0.347063 0.153 Uiso 1 1 calc GR . . . .
H38C H 1.134843 0.657360 0.387523 0.153 Uiso 1 1 calc GR . . . .
C39 C 0.9356(7) 0.60393(14) 0.6996(5) 0.0635(13) Uani 1 1 d . . . . .
C40 C 1.0152(8) 0.61641(18) 0.8154(5) 0.0814(17) Uani 1 1 d . . . . .
H40 H 0.992439 0.640285 0.847675 0.098 Uiso 1 1 calc R . . . .
C41 C 1.1260(9) 0.5948(2) 0.8838(7) 0.100(2) Uani 1 1 d . . . . .
H41 H 1.181415 0.604254 0.959590 0.119 Uiso 1 1 calc R . . . .
C42 C 1.1554(10) 0.5592(3) 0.8407(8) 0.111(3) Uani 1 1 d . . . . .
H42 H 1.227624 0.543941 0.889484 0.134 Uiso 1 1 calc R . . . .
C43 C 1.0790(9) 0.5457(2) 0.7254(8) 0.108(2) Uani 1 1 d . . . . .
H43 H 1.100837 0.521611 0.694811 0.129 Uiso 1 1 calc R . . . .
C44 C 0.9714(8) 0.56805(17) 0.6569(6) 0.0813(17) Uani 1 1 d . . . . .
H44 H 0.920075 0.558898 0.578785 0.098 Uiso 1 1 calc R . . . .
C45 C 0.5899(7) 0.61795(15) 0.6689(5) 0.0698(14) Uani 1 1 d . . . . .
C46 C 0.5596(8) 0.57585(18) 0.6390(7) 0.092(2) Uani 1 1 d . . . . .
H46A H 0.568158 0.571275 0.545303 0.138 Uiso 1 1 calc GR . . . .
H46B H 0.454138 0.569128 0.663955 0.138 Uiso 1 1 calc GR . . . .
H46C H 0.637480 0.560908 0.689212 0.138 Uiso 1 1 calc GR . . . .
C47 C 0.4610(9) 0.6419(2) 0.5982(9) 0.122(3) Uani 1 1 d . . . . .
H47A H 0.494249 0.667849 0.599334 0.183 Uiso 1 1 calc GR . . . .
H47B H 0.363133 0.639547 0.643142 0.183 Uiso 1 1 calc GR . . . .
H47C H 0.444026 0.633601 0.507382 0.183 Uiso 1 1 calc GR . . . .
C48 C 0.5867(9) 0.6244(3) 0.8222(6) 0.106(2) Uani 1 1 d . . . . .
H48A H 0.671981 0.610378 0.867058 0.159 Uiso 1 1 calc GR . . . .
H48B H 0.485938 0.616022 0.852700 0.159 Uiso 1 1 calc GR . . . .
H48C H 0.600342 0.650747 0.841439 0.159 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 P1 2.2399(13) . ?
Pd1 P2 2.2289(12) . ?
Pd1 O3 2.247(3) . ?
Pd1 O4 2.111(3) . ?
Pd1 C21 2.512(4) . ?
Pd2 P3 2.2245(13) . ?
Pd2 P4 2.2348(12) . ?
Pd2 O7 2.220(3) . ?
Pd2 O8 2.165(4) . ?
Pd2 C28 2.544(4) . ?
P1 O1 1.557(3) . ?
P1 C1 1.798(5) . ?
P1 C7 1.829(6) . ?
P2 O2 1.527(4) . ?
P2 C11 1.813(6) . ?
P2 C17 1.877(7) . ?
P3 O5 1.551(3) . ?
P3 C29 1.815(5) . ?
P3 C35 1.851(6) . ?
P4 O6 1.529(4) . ?
P4 C39 1.815(5) . ?
P4 C45 1.840(6) . ?
O1 H1 1.0725 . ?
O2 H1 1.3648 . ?
O3 C21 1.258(5) . ?
O4 C21 1.271(5) . ?
O5 H5 1.0997 . ?
O6 H5 1.2998 . ?
O7 C28 1.273(5) . ?
O8 C28 1.290(5) . ?
C1 C2 1.384(7) . ?
C1 C6 1.393(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.334(9) . ?
C5 H5A 0.9300 . ?
C5 C6 1.417(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.508(8) . ?
C7 C9 1.571(7) . ?
C7 C10 1.543(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.393(7) . ?
C11 C16 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.348(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.505(9) . ?
C17 C19 1.506(9) . ?
C17 C20 1.520(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.490(6) . ?
C22 C23 1.369(6) . ?
C22 C27 1.398(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(6) . ?
C26 C27 1.366(6) . ?
C26 C28 1.463(6) . ?
C27 H27 0.9300 . ?
C29 C30 1.385(7) . ?
C29 C34 1.393(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.345(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.349(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.508(7) . ?
C35 C37 1.526(7) . ?
C35 C38 1.558(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.379(7) . ?
C39 C44 1.381(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.358(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.356(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.541(8) . ?
C45 C47 1.518(9) . ?
C45 C48 1.555(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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 O3 107.72(9) . . ?
P1 Pd1 C21 137.68(11) . . ?
P2 Pd1 P1 90.94(5) . . ?
P2 Pd1 O3 161.18(8) . . ?
P2 Pd1 C21 131.24(11) . . ?
O3 Pd1 C21 30.00(12) . . ?
O4 Pd1 P1 168.00(9) . . ?
O4 Pd1 P2 101.06(10) . . ?
O4 Pd1 O3 60.29(12) . . ?
O4 Pd1 C21 30.36(13) . . ?
P3 Pd2 P4 91.32(5) . . ?
P3 Pd2 C28 136.66(10) . . ?
P4 Pd2 C28 132.01(10) . . ?
O7 Pd2 P3 106.66(9) . . ?
O7 Pd2 P4 162.02(8) . . ?
O7 Pd2 C28 30.01(12) . . ?
O8 Pd2 P3 167.11(8) . . ?
O8 Pd2 P4 101.56(9) . . ?
O8 Pd2 O7 60.46(12) . . ?
O8 Pd2 C28 30.46(13) . . ?
O1 P1 Pd1 119.79(15) . . ?
O1 P1 C1 105.0(2) . . ?
O1 P1 C7 105.9(2) . . ?
C1 P1 Pd1 109.17(16) . . ?
C1 P1 C7 106.9(2) . . ?
C7 P1 Pd1 109.29(18) . . ?
O2 P2 Pd1 120.09(16) . . ?
O2 P2 C11 106.9(2) . . ?
O2 P2 C17 105.7(3) . . ?
C11 P2 Pd1 108.85(17) . . ?
C11 P2 C17 106.9(2) . . ?
C17 P2 Pd1 107.71(19) . . ?
O5 P3 Pd2 119.27(15) . . ?
O5 P3 C29 105.8(2) . . ?
O5 P3 C35 106.2(2) . . ?
C29 P3 Pd2 109.28(16) . . ?
C29 P3 C35 105.8(2) . . ?
C35 P3 Pd2 109.66(16) . . ?
O6 P4 Pd2 119.16(14) . . ?
O6 P4 C39 106.0(2) . . ?
O6 P4 C45 106.4(2) . . ?
C39 P4 Pd2 109.09(17) . . ?
C39 P4 C45 106.8(2) . . ?
C45 P4 Pd2 108.76(18) . . ?
P1 O1 H1 110.6 . . ?
P2 O2 H1 110.0 . . ?
C21 O3 Pd1 86.7(3) . . ?
C21 O4 Pd1 92.6(3) . . ?
P3 O5 H5 107.3 . . ?
P4 O6 H5 107.6 . . ?
C28 O7 Pd2 89.2(3) . . ?
C28 O8 Pd2 91.2(3) . . ?
C2 C1 P1 123.4(4) . . ?
C2 C1 C6 117.7(5) . . ?
C6 C1 P1 118.9(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 111.0(4) . . ?
C8 C7 C9 109.9(5) . . ?
C8 C7 C10 111.8(5) . . ?
C9 C7 P1 107.2(4) . . ?
C10 C7 P1 108.8(4) . . ?
C10 C7 C9 108.0(5) . . ?
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 . . ?
C12 C11 P2 117.6(4) . . ?
C16 C11 P2 124.1(4) . . ?
C16 C11 C12 118.3(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(7) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.9(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 P2 107.0(5) . . ?
C18 C17 C19 112.1(7) . . ?
C18 C17 C20 108.3(6) . . ?
C19 C17 P2 112.5(4) . . ?
C19 C17 C20 109.4(6) . . ?
C20 C17 P2 107.4(5) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 63.3(2) . . ?
O3 C21 O4 120.2(4) . . ?
O3 C21 C22 121.5(4) . . ?
O4 C21 Pd1 57.1(2) . . ?
O4 C21 C22 118.3(4) . . ?
C22 C21 Pd1 174.4(3) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 C27 118.8(4) . . ?
C27 C22 C21 118.3(4) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C28 122.4(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C28 119.3(4) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
O7 C28 Pd2 60.8(2) . . ?
O7 C28 O8 119.1(4) . . ?
O7 C28 C26 123.1(4) . . ?
O8 C28 Pd2 58.3(2) . . ?
O8 C28 C26 117.7(4) . . ?
C26 C28 Pd2 175.2(4) . . ?
C30 C29 P3 122.5(4) . . ?
C30 C29 C34 118.1(5) . . ?
C34 C29 P3 119.4(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(6) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 121.5 . . ?
C31 C32 C33 116.9(5) . . ?
C33 C32 H32 121.5 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P3 111.4(4) . . ?
C36 C35 C37 112.4(4) . . ?
C36 C35 C38 109.8(5) . . ?
C37 C35 P3 109.0(4) . . ?
C37 C35 C38 108.0(5) . . ?
C38 C35 P3 105.9(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P4 118.9(4) . . ?
C40 C39 C44 117.0(5) . . ?
C44 C39 P4 124.0(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(6) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(7) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(7) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 H44 119.0 . . ?
C43 C44 C39 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C46 C45 P4 112.8(4) . . ?
C46 C45 C48 108.8(5) . . ?
C47 C45 P4 108.2(4) . . ?
C47 C45 C46 110.3(6) . . ?
C47 C45 C48 109.2(6) . . ?
C48 C45 P4 107.4(4) . . ?
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 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_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 -0.214 -0.077 -0.437 871.8 93.1 ?
2 0.000 0.229 0.407 0.0 0.0 ?
3 0.000 0.729 0.593 0.0 0.0 ?
4 0.042 0.021 0.111 0.0 0.0 ?
5 0.042 0.062 0.037 0.0 0.0 ?
6 0.125 0.073 0.111 0.0 0.0 ?
7 0.125 0.083 0.074 0.0 0.0 ?
8 0.125 0.422 0.778 0.1 0.0 ?
9 0.167 0.083 0.111 0.0 0.0 ?
10 0.167 0.781 0.370 0.0 0.0 ?
11 0.208 0.281 0.222 0.0 0.0 ?
12 0.208 0.292 0.185 0.0 0.0 ?
13 0.208 0.750 0.407 0.0 0.0 ?
14 0.208 0.771 0.370 0.0 0.0 ?
15 0.250 0.354 0.519 0.0 0.0 ?
16 0.258 0.708 0.207 0.2 0.0 ?
17 0.292 0.719 0.259 0.0 0.0 ?
18 0.292 0.771 0.926 0.0 0.0 ?
19 0.306 0.924 0.148 0.1 0.0 ?
20 0.375 0.167 0.519 0.0 0.0 ?
21 0.375 0.943 0.148 0.1 0.0 ?
22 0.375 0.969 0.185 0.0 0.0 ?
23 0.417 0.917 0.000 0.0 0.0 ?
24 0.458 0.271 0.556 0.0 0.0 ?
25 0.458 0.922 0.963 0.1 0.0 ?
26 0.458 0.990 0.148 0.0 0.0 ?
27 0.542 0.422 0.037 0.1 0.0 ?
28 0.542 0.490 0.852 0.0 0.0 ?
29 0.542 0.771 0.444 0.0 0.0 ?
30 0.583 0.417 0.000 0.0 0.0 ?
31 0.625 0.443 0.852 0.1 0.0 ?
32 0.625 0.469 0.815 0.0 0.0 ?
33 0.625 0.667 0.481 0.0 0.0 ?
34 0.694 0.424 0.852 0.1 0.0 ?
35 0.742 0.208 0.793 0.2 0.0 ?
36 0.708 0.219 0.741 0.0 0.0 ?
37 0.708 0.271 0.074 0.0 0.0 ?
38 0.750 0.854 0.481 0.0 0.0 ?
39 0.792 0.250 0.593 0.0 0.0 ?
40 0.792 0.271 0.630 0.0 0.0 ?
41 0.792 0.781 0.778 0.0 0.0 ?
42 0.792 0.792 0.815 0.0 0.0 ?
43 0.833 0.281 0.630 0.0 0.0 ?
44 0.833 0.583 0.889 0.0 0.0 ?
45 0.875 0.573 0.889 0.0 0.0 ?
46 0.875 0.583 0.926 0.0 0.0 ?
47 0.875 0.922 0.222 0.1 0.0 ?
48 0.958 0.521 0.889 0.0 0.0 ?
49 0.958 0.562 0.963 0.0 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_av79
_database_code_depnum_ccdc_archive 'CCDC 1836986'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 O5 P2 Pd'
_chemical_formula_sum            'C25 H32 O5 P2 Pd'
_chemical_formula_weight         580.84
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c25 h32 o5 p2 Pd1'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8492(3)
_cell_length_b                   13.6242(3)
_cell_length_c                   20.1945(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2709.85(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15063
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3600
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_min         3.253
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00   0.00   69
  2  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00-150.00   69
  3  ω    -24.00  85.00   1.00   20.00    --    8.41  77.00 150.00  109
  4  ω    -40.00  68.00   1.00   20.00    --   -7.78  77.00  60.00  108
  5  ω    -24.00  48.00   1.00   20.00    --    8.41  77.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0633749000
_diffrn_orient_matrix_UB_12      -0.0074384000
_diffrn_orient_matrix_UB_13      0.0159151000
_diffrn_orient_matrix_UB_21      0.0342080000
_diffrn_orient_matrix_UB_22      0.0128079000
_diffrn_orient_matrix_UB_23      -0.0296748000
_diffrn_orient_matrix_UB_31      0.0006528000
_diffrn_orient_matrix_UB_32      0.0499055000
_diffrn_orient_matrix_UB_33      0.0099926000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                5478
_reflns_number_total             6057
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_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         0.319
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.2183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0552
_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, All O(H) groups
2. Shared sites
{C26, O5}
{O6, C24}
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(O6)
Uanis(C26) = Uanis(O5)
4. Others
 Fixed Sof: O5(0.5) O6(0.5) H23(0.5) H23A(0.5) C24(0.5) H24(0.5) H25A(0.5)
 H25(0.5) C26(0.5) H26(0.5)
5.a Riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C23(H23A), C24(H24), C25(H25A), C25(H25),
 C26(H26)
5.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), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.68335(2) 0.48454(2) 0.63706(2) 0.04245(8) Uani 1 1 d . . . . .
P1 P 0.67546(8) 0.48033(6) 0.74748(3) 0.04546(18) Uani 1 1 d . . . . .
P2 P 0.83524(7) 0.36312(5) 0.63667(4) 0.04132(17) Uani 1 1 d . . . . .
O1 O 0.7503(3) 0.3987(2) 0.78574(10) 0.0662(7) Uani 1 1 d . . . . .
H1 H 0.822842 0.359896 0.748201 0.099 Uiso 1 1 d R . . . .
O2 O 0.8769(3) 0.31376(19) 0.70218(10) 0.0639(7) Uani 1 1 d . . . . .
O3 O 0.5477(2) 0.60466(18) 0.60755(12) 0.0605(6) Uani 1 1 d . . . . .
O4 O 0.6647(2) 0.52558(18) 0.53270(10) 0.0596(6) Uani 1 1 d . . . . .
O5 O 0.4969(5) 0.7312(3) 0.4003(2) 0.0971(13) Uani 0.5 1 d . . P A 2
O6 O 0.4090(5) 0.7708(3) 0.4446(3) 0.1034(15) Uani 0.5 1 d . . P A 1
C1 C 0.4994(3) 0.4714(3) 0.77386(16) 0.0560(9) Uani 1 1 d . . . . .
C2 C 0.3984(3) 0.5262(4) 0.74466(19) 0.0694(11) Uani 1 1 d . . . . .
H2 H 0.419543 0.569068 0.710338 0.083 Uiso 1 1 calc R . . . .
C3 C 0.2642(4) 0.5178(5) 0.7664(2) 0.0927(16) Uani 1 1 d . . . . .
H3 H 0.196292 0.555326 0.746800 0.111 Uiso 1 1 calc R . . . .
C4 C 0.2332(6) 0.4544(5) 0.8162(3) 0.108(2) Uani 1 1 d . . . . .
H4 H 0.143910 0.448640 0.830643 0.130 Uiso 1 1 calc R . . . .
C5 C 0.3315(6) 0.4000(4) 0.8448(3) 0.1000(17) Uani 1 1 d . . . . .
H5 H 0.309029 0.357182 0.878956 0.120 Uiso 1 1 calc R . . . .
C6 C 0.4670(5) 0.4069(3) 0.8240(2) 0.0790(12) Uani 1 1 d . . . . .
H6 H 0.533830 0.368495 0.843625 0.095 Uiso 1 1 calc R . . . .
C7 C 0.7441(4) 0.5979(3) 0.77829(16) 0.0540(9) Uani 1 1 d . . . . .
C8 C 0.6675(5) 0.6850(3) 0.7504(2) 0.0825(13) Uani 1 1 d . . . . .
H8A H 0.575653 0.684033 0.766317 0.124 Uiso 1 1 calc GR . . . .
H8B H 0.667305 0.681483 0.702872 0.124 Uiso 1 1 calc GR . . . .
H8C H 0.710829 0.744699 0.764164 0.124 Uiso 1 1 calc GR . . . .
C9 C 0.7357(5) 0.5984(3) 0.85373(17) 0.0790(12) Uani 1 1 d . . . . .
H9A H 0.772105 0.658975 0.870372 0.119 Uiso 1 1 calc GR . . . .
H9B H 0.787199 0.544434 0.871130 0.119 Uiso 1 1 calc GR . . . .
H9C H 0.642633 0.592215 0.867159 0.119 Uiso 1 1 calc GR . . . .
C10 C 0.8933(4) 0.6004(4) 0.7563(3) 0.0911(15) Uani 1 1 d . . . . .
H10A H 0.897689 0.604694 0.708870 0.137 Uiso 1 1 calc GR . . . .
H10B H 0.938079 0.541593 0.770724 0.137 Uiso 1 1 calc GR . . . .
H10C H 0.937358 0.656443 0.775451 0.137 Uiso 1 1 calc GR . . . .
C11 C 0.9898(3) 0.4122(3) 0.60140(18) 0.0518(8) Uani 1 1 d . . . . .
C12 C 1.1132(4) 0.3887(3) 0.6305(2) 0.0754(12) Uani 1 1 d . . . . .
H12 H 1.115751 0.347391 0.667184 0.091 Uiso 1 1 calc R . . . .
C13 C 1.2313(5) 0.4264(5) 0.6052(3) 0.107(2) Uani 1 1 d . . . . .
H13 H 1.313805 0.410037 0.624725 0.129 Uiso 1 1 calc R . . . .
C14 C 1.2292(6) 0.4870(5) 0.5523(4) 0.117(2) Uani 1 1 d . . . . .
H14 H 1.309909 0.512868 0.535958 0.141 Uiso 1 1 calc R . . . .
C15 C 1.1101(6) 0.5102(4) 0.5232(3) 0.120(2) Uani 1 1 d . . . . .
H15 H 1.109983 0.551272 0.486430 0.143 Uiso 1 1 calc R . . . .
C16 C 0.9874(4) 0.4737(3) 0.5471(2) 0.0821(13) Uani 1 1 d . . . . .
H16 H 0.905753 0.490318 0.526854 0.098 Uiso 1 1 calc R . . . .
C17 C 0.7751(3) 0.2633(2) 0.58297(15) 0.0481(8) Uani 1 1 d . . . . .
C18 C 0.6405(4) 0.2263(3) 0.6118(3) 0.0880(14) Uani 1 1 d . . . . .
H18A H 0.652467 0.210968 0.657855 0.132 Uiso 1 1 calc GR . . . .
H18B H 0.612262 0.168472 0.588430 0.132 Uiso 1 1 calc GR . . . .
H18C H 0.572491 0.276335 0.607259 0.132 Uiso 1 1 calc GR . . . .
C19 C 0.8801(4) 0.1811(3) 0.58448(19) 0.0661(10) Uani 1 1 d . . . . .
H19A H 0.964342 0.204574 0.566579 0.099 Uiso 1 1 calc GR . . . .
H19B H 0.848238 0.126792 0.558450 0.099 Uiso 1 1 calc GR . . . .
H19C H 0.893826 0.160057 0.629360 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.7530(5) 0.2970(3) 0.51173(18) 0.0810(13) Uani 1 1 d . . . . .
H20A H 0.688275 0.349660 0.511029 0.122 Uiso 1 1 calc GR . . . .
H20B H 0.719365 0.243177 0.485819 0.122 Uiso 1 1 calc GR . . . .
H20C H 0.837573 0.319384 0.493509 0.122 Uiso 1 1 calc GR . . . .
C21 C 0.5831(3) 0.5938(2) 0.54791(16) 0.0482(8) Uani 1 1 d . . . . .
C22 C 0.5300(4) 0.6587(2) 0.49615(18) 0.0537(8) Uani 1 1 d . . . . .
C23 C 0.4283(5) 0.7279(3) 0.5032(3) 0.0800(13) Uani 1 1 d . . . . .
H23 H 0.381527 0.742095 0.542081 0.096 Uiso 0.5 1 calc R . P A 1
H23A H 0.381527 0.742095 0.542081 0.096 Uiso 0.5 1 calc R . P A 2
C24 C 0.4090(5) 0.7708(3) 0.4446(3) 0.1034(15) Uani 0.5 1 d . . P A 2
H24 H 0.345816 0.819778 0.435519 0.124 Uiso 0.5 1 calc R . P A 2
C25 C 0.5703(5) 0.6633(3) 0.4306(2) 0.0740(12) Uani 1 1 d . . . . .
H25A H 0.637578 0.625108 0.411159 0.089 Uiso 0.5 1 calc R . P A 2
H25 H 0.637578 0.625108 0.411159 0.089 Uiso 0.5 1 calc R . P A 1
C26 C 0.4969(5) 0.7312(3) 0.4003(2) 0.0971(13) Uani 0.5 1 d . . P A 1
H26 H 0.504352 0.748779 0.355986 0.117 Uiso 0.5 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2319(7) . ?
Pd1 P2 2.2304(7) . ?
Pd1 O3 2.195(2) . ?
Pd1 O4 2.188(2) . ?
Pd1 C21 2.536(3) . ?
P1 O1 1.542(3) . ?
P1 C1 1.818(3) . ?
P1 C7 1.847(4) . ?
P2 O2 1.540(2) . ?
P2 C11 1.809(3) . ?
P2 C17 1.837(3) . ?
O1 H1 1.1682 . ?
O2 H1 1.2418 . ?
O3 C21 1.262(4) . ?
O4 C21 1.267(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.349(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.515(5) . ?
C7 C9 1.526(5) . ?
C7 C10 1.535(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.388(5) . ?
C11 C16 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.349(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.533(5) . ?
C17 C19 1.525(5) . ?
C17 C20 1.526(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.465(4) . ?
C22 C23 1.383(5) . ?
C22 C25 1.382(5) . ?
C23 H23 0.9300 . ?
C23 H23A 0.9300 . ?
C23 C24 1.335(6) . ?
C25 H25A 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.324(5) . ?

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 C21 135.29(8) . . ?
P2 Pd1 P1 90.45(3) . . ?
P2 Pd1 C21 133.95(8) . . ?
O3 Pd1 P1 105.62(7) . . ?
O3 Pd1 P2 163.79(7) . . ?
O3 Pd1 C21 29.84(9) . . ?
O4 Pd1 P1 165.00(7) . . ?
O4 Pd1 P2 104.02(7) . . ?
O4 Pd1 O3 59.80(9) . . ?
O4 Pd1 C21 29.98(9) . . ?
O1 P1 Pd1 120.17(9) . . ?
O1 P1 C1 105.12(18) . . ?
O1 P1 C7 106.36(15) . . ?
C1 P1 Pd1 109.13(11) . . ?
C1 P1 C7 107.98(16) . . ?
C7 P1 Pd1 107.55(11) . . ?
O2 P2 Pd1 119.97(9) . . ?
O2 P2 C11 106.01(17) . . ?
O2 P2 C17 105.65(15) . . ?
C11 P2 Pd1 106.94(12) . . ?
C11 P2 C17 108.21(15) . . ?
C17 P2 Pd1 109.56(11) . . ?
P1 O1 H1 107.1 . . ?
P2 O2 H1 107.9 . . ?
C21 O3 Pd1 90.24(19) . . ?
C21 O4 Pd1 90.41(18) . . ?
C2 C1 P1 121.8(3) . . ?
C2 C1 C6 119.5(4) . . ?
C6 C1 P1 118.6(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 P1 111.8(2) . . ?
C8 C7 C9 109.9(3) . . ?
C8 C7 C10 110.6(4) . . ?
C9 C7 P1 108.7(3) . . ?
C9 C7 C10 109.9(3) . . ?
C10 C7 P1 105.8(3) . . ?
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 . . ?
C12 C11 P2 119.0(3) . . ?
C16 C11 P2 121.5(3) . . ?
C16 C11 C12 119.5(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(6) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.5(5) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 P2 107.3(3) . . ?
C19 C17 P2 108.3(2) . . ?
C19 C17 C18 109.7(3) . . ?
C19 C17 C20 109.7(3) . . ?
C20 C17 P2 112.3(2) . . ?
C20 C17 C18 109.5(3) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 59.92(16) . . ?
O3 C21 O4 119.5(3) . . ?
O3 C21 C22 120.8(3) . . ?
O4 C21 Pd1 59.62(15) . . ?
O4 C21 C22 119.7(3) . . ?
C22 C21 Pd1 177.9(3) . . ?
C23 C22 C21 126.6(4) . . ?
C25 C22 C21 127.4(4) . . ?
C25 C22 C23 106.0(4) . . ?
C22 C23 H23 126.0 . . ?
C22 C23 H23A 126.0 . . ?
C22 C25 H25A 125.7 . . ?
C22 C25 H25 125.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_dp28
_database_code_depnum_ccdc_archive 'CCDC 1836992'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H38 O4 P2 Pd'
_chemical_formula_sum            'C29 H38 O4 P2 Pd'
_chemical_formula_weight         618.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c29 h38 o4 p2 Pd1'
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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8856(2)
_cell_length_b                   15.3472(4)
_cell_length_c                   20.4744(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3106.30(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20495
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7640
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.703
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  49.00   1.00   30.00    --    8.41 -99.00 150.00   69
  2  ω    -16.00  83.00   1.00   30.00    --    8.41  38.00 150.00   99
  3  ω    -72.00  49.00   1.00   30.00    --    8.41 -19.00 150.00  121
  4  ω    -20.00   5.00   1.00   30.00    --   -7.78 -99.00 120.00   25
  5  ω    -32.00  66.00   1.00   30.00    --   -7.78  38.00  30.00   98
  6  ω    -20.00  82.00   1.00   30.00    --    8.41  57.00 -60.00  102
  7  ω    -20.00  49.00   1.00   30.00    --    8.41 -99.00   0.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0545721000
_diffrn_orient_matrix_UB_12      -0.0240672000
_diffrn_orient_matrix_UB_13      0.0134218000
_diffrn_orient_matrix_UB_21      -0.0164961000
_diffrn_orient_matrix_UB_22      0.0358098000
_diffrn_orient_matrix_UB_23      0.0204354000
_diffrn_orient_matrix_UB_31      -0.0435791000
_diffrn_orient_matrix_UB_32      0.0165970000
_diffrn_orient_matrix_UB_33      -0.0245267000
_diffrn_oxdiff_ac3_digest_frames 
;
012e918b2e28989d410669ef3128fbbd0d00609f7e3
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0122bc46dbe57dfcb615327df1e07cbc4058c8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                5992
_reflns_number_total             7163
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_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         0.460
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.064(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.097
_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)+(0.0301P)²+0.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0739
_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, All O(H) groups
2.a Riding coordinates:
 O1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.67847(3) 0.54828(2) 0.34223(2) 0.05952(10) Uani 1 1 d . . . . .
P1 P 0.68632(12) 0.54868(9) 0.23361(5) 0.0697(3) Uani 1 1 d . . . . .
P2 P 0.82771(11) 0.65668(7) 0.34794(6) 0.0681(3) Uani 1 1 d . . . . .
O1 O 0.7695(4) 0.6197(3) 0.19873(17) 0.1042(13) Uani 1 1 d . . . . .
H1 H 0.829991 0.662339 0.236807 0.156 Uiso 1 1 d R . . . .
O2 O 0.8734(4) 0.7019(3) 0.28516(18) 0.1061(13) Uani 1 1 d . . . . .
O3 O 0.5396(3) 0.4441(2) 0.36074(13) 0.0715(8) Uani 1 1 d . . . . .
O4 O 0.6351(3) 0.5097(2) 0.44320(14) 0.0755(9) Uani 1 1 d . . . . .
C1 C 0.5604(4) 0.4494(3) 0.42170(19) 0.0580(9) Uani 1 1 d . . . . .
C2 C 0.5040(4) 0.3839(2) 0.46682(18) 0.0518(8) Uani 1 1 d . . . . .
C3 C 0.5575(4) 0.3798(3) 0.52888(19) 0.0606(10) Uani 1 1 d . . . . .
H3 H 0.622143 0.420521 0.541421 0.073 Uiso 1 1 calc R . . . .
C4 C 0.5175(4) 0.3167(3) 0.5729(2) 0.0681(11) Uani 1 1 d . . . . .
H4 H 0.554733 0.315233 0.614642 0.082 Uiso 1 1 calc R . . . .
C5 C 0.4231(5) 0.2565(3) 0.5549(2) 0.0716(12) Uani 1 1 d . . . . .
C6 C 0.3670(5) 0.2624(3) 0.4945(3) 0.0785(13) Uani 1 1 d . . . . .
H6 H 0.300173 0.222360 0.483387 0.094 Uiso 1 1 calc R . . . .
C7 C 0.4033(4) 0.3245(3) 0.4485(2) 0.0636(10) Uani 1 1 d . . . . .
C8 C 0.3338(7) 0.3257(4) 0.3837(3) 0.0984(18) Uani 1 1 d . . . . .
H8A H 0.298316 0.382951 0.375546 0.148 Uiso 1 1 calc GR . . . .
H8B H 0.261038 0.284284 0.383834 0.148 Uiso 1 1 calc GR . . . .
H8C H 0.397254 0.310750 0.350019 0.148 Uiso 1 1 calc GR . . . .
C9 C 0.3778(8) 0.1864(4) 0.6030(3) 0.121(3) Uani 1 1 d . . . . .
H9A H 0.455714 0.160660 0.623203 0.182 Uiso 1 1 calc GR . . . .
H9B H 0.327822 0.142359 0.580059 0.182 Uiso 1 1 calc GR . . . .
H9C H 0.321311 0.212177 0.635860 0.182 Uiso 1 1 calc GR . . . .
C10 C 0.5155(5) 0.5574(4) 0.2027(2) 0.0792(13) Uani 1 1 d . . . . .
C11 C 0.4087(5) 0.5142(4) 0.2305(3) 0.0971(18) Uani 1 1 d . . . . .
H11 H 0.423692 0.479748 0.267152 0.117 Uiso 1 1 calc R . . . .
C12 C 0.2796(6) 0.5206(6) 0.2055(4) 0.129(3) Uani 1 1 d . . . . .
H12 H 0.208436 0.490462 0.224760 0.155 Uiso 1 1 calc R . . . .
C13 C 0.2580(9) 0.5711(7) 0.1528(6) 0.163(4) Uani 1 1 d . . . . .
H13 H 0.170883 0.576207 0.136026 0.196 Uiso 1 1 calc R . . . .
C14 C 0.3594(11) 0.6138(6) 0.1242(5) 0.154(4) Uani 1 1 d . . . . .
H14 H 0.342129 0.647260 0.087209 0.185 Uiso 1 1 calc R . . . .
C15 C 0.4925(7) 0.6092(4) 0.1489(3) 0.117(2) Uani 1 1 d . . . . .
H15 H 0.562618 0.640208 0.129474 0.140 Uiso 1 1 calc R . . . .
C16 C 0.7544(5) 0.4419(4) 0.2058(2) 0.0863(14) Uani 1 1 d . . . . .
C17 C 0.9020(5) 0.4379(6) 0.2305(4) 0.132(3) Uani 1 1 d . . . . .
H17A H 0.953972 0.483168 0.210025 0.198 Uiso 1 1 calc GR . . . .
H17B H 0.940339 0.382233 0.219775 0.198 Uiso 1 1 calc GR . . . .
H17C H 0.903426 0.445825 0.276984 0.198 Uiso 1 1 calc GR . . . .
C18 C 0.6783(7) 0.3662(4) 0.2341(3) 0.0975(16) Uani 1 1 d . . . . .
H18A H 0.682243 0.368841 0.280940 0.146 Uiso 1 1 calc GR . . . .
H18B H 0.718238 0.312741 0.219359 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.585595 0.368713 0.220236 0.146 Uiso 1 1 calc GR . . . .
C19 C 0.7470(9) 0.4380(6) 0.1309(3) 0.145(3) Uani 1 1 d . . . . .
H19A H 0.656109 0.450086 0.117015 0.217 Uiso 1 1 calc GR . . . .
H19B H 0.772911 0.381001 0.116306 0.217 Uiso 1 1 calc GR . . . .
H19C H 0.807166 0.480614 0.112602 0.217 Uiso 1 1 calc GR . . . .
C20 C 0.9801(5) 0.6142(4) 0.3864(3) 0.0809(14) Uani 1 1 d . . . . .
C21 C 1.1041(5) 0.6354(5) 0.3603(4) 0.117(2) Uani 1 1 d . . . . .
H21 H 1.110092 0.672315 0.324367 0.141 Uiso 1 1 calc R . . . .
C22 C 1.2202(8) 0.6008(8) 0.3883(6) 0.169(5) Uani 1 1 d . . . . .
H22 H 1.303757 0.610918 0.368847 0.203 Uiso 1 1 calc R . . . .
C23 C 1.2134(11) 0.5530(8) 0.4430(7) 0.175(6) Uani 1 1 d . . . . .
H23 H 1.292508 0.534703 0.463398 0.210 Uiso 1 1 calc R . . . .
C24 C 1.0894(10) 0.5308(5) 0.4693(5) 0.151(4) Uani 1 1 d . . . . .
H24 H 1.084747 0.495509 0.506188 0.181 Uiso 1 1 calc R . . . .
C25 C 0.9720(6) 0.5614(4) 0.4404(3) 0.1010(18) Uani 1 1 d . . . . .
H25 H 0.888081 0.546250 0.457468 0.121 Uiso 1 1 calc R . . . .
C26 C 0.7611(5) 0.7442(3) 0.4005(3) 0.0836(15) Uani 1 1 d . . . . .
C27 C 0.8670(7) 0.8171(4) 0.4051(4) 0.113(2) Uani 1 1 d . . . . .
H27A H 0.947780 0.794764 0.425068 0.169 Uiso 1 1 calc GR . . . .
H27B H 0.831846 0.863995 0.431091 0.169 Uiso 1 1 calc GR . . . .
H27C H 0.887663 0.838101 0.362101 0.169 Uiso 1 1 calc GR . . . .
C28 C 0.7271(8) 0.7127(4) 0.4693(3) 0.126(3) Uani 1 1 d . . . . .
H28A H 0.655815 0.670291 0.467153 0.189 Uiso 1 1 calc GR . . . .
H28B H 0.698328 0.761162 0.495464 0.189 Uiso 1 1 calc GR . . . .
H28C H 0.805888 0.686657 0.488640 0.189 Uiso 1 1 calc GR . . . .
C29 C 0.6337(8) 0.7791(5) 0.3677(5) 0.161(4) Uani 1 1 d . . . . .
H29A H 0.652320 0.791193 0.322626 0.241 Uiso 1 1 calc GR . . . .
H29B H 0.605595 0.831699 0.389198 0.241 Uiso 1 1 calc GR . . . .
H29C H 0.563018 0.736422 0.370772 0.241 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 P1 2.2253(10) . ?
Pd1 P2 2.2266(10) . ?
Pd1 O3 2.141(3) . ?
Pd1 O4 2.193(3) . ?
Pd1 C1 2.512(4) . ?
P1 O1 1.540(4) . ?
P1 C10 1.808(4) . ?
P1 C16 1.861(6) . ?
P2 O2 1.529(3) . ?
P2 C20 1.820(5) . ?
P2 C26 1.843(6) . ?
O1 H1 1.1809 . ?
O2 H1 1.2380 . ?
O3 C1 1.268(4) . ?
O4 C1 1.263(5) . ?
C1 C2 1.475(5) . ?
C2 C3 1.378(6) . ?
C2 C7 1.401(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
C5 C6 1.358(7) . ?
C5 C9 1.524(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(6) . ?
C7 C8 1.494(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.371(7) . ?
C10 C15 1.377(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.334(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.412(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.545(7) . ?
C16 C18 1.501(8) . ?
C16 C19 1.536(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.377(8) . ?
C20 C25 1.374(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.341(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.535(8) . ?
C26 C28 1.527(8) . ?
C26 C29 1.524(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 91.56(5) . . ?
P1 Pd1 C1 131.69(10) . . ?
P2 Pd1 C1 136.47(9) . . ?
O3 Pd1 P1 101.62(8) . . ?
O3 Pd1 P2 166.76(8) . . ?
O3 Pd1 O4 60.40(10) . . ?
O3 Pd1 C1 30.29(11) . . ?
O4 Pd1 P1 161.76(9) . . ?
O4 Pd1 P2 106.37(8) . . ?
O4 Pd1 C1 30.17(11) . . ?
O1 P1 Pd1 118.94(16) . . ?
O1 P1 C10 106.5(2) . . ?
O1 P1 C16 106.7(2) . . ?
C10 P1 Pd1 108.50(16) . . ?
C10 P1 C16 107.2(2) . . ?
C16 P1 Pd1 108.44(16) . . ?
O2 P2 Pd1 119.38(15) . . ?
O2 P2 C20 106.4(3) . . ?
O2 P2 C26 105.4(2) . . ?
C20 P2 Pd1 107.68(19) . . ?
C20 P2 C26 107.7(2) . . ?
C26 P2 Pd1 109.79(17) . . ?
P1 O1 H1 110.9 . . ?
P2 O2 H1 110.3 . . ?
C1 O3 Pd1 91.3(2) . . ?
C1 O4 Pd1 89.1(2) . . ?
O3 C1 Pd1 58.41(19) . . ?
O3 C1 C2 120.8(3) . . ?
O4 C1 Pd1 60.8(2) . . ?
O4 C1 O3 119.0(4) . . ?
O4 C1 C2 120.1(3) . . ?
C2 C1 Pd1 173.2(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C7 119.4(4) . . ?
C7 C2 C1 123.0(4) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C9 120.3(5) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 C9 120.9(5) . . ?
C5 C6 H6 118.0 . . ?
C5 C6 C7 123.9(4) . . ?
C7 C6 H6 118.0 . . ?
C2 C7 C8 123.9(4) . . ?
C6 C7 C2 116.6(4) . . ?
C6 C7 C8 119.5(4) . . ?
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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 122.6(4) . . ?
C11 C10 C15 119.0(5) . . ?
C15 C10 P1 118.5(5) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(6) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(7) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(8) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 C14 118.0(8) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C17 C16 P1 106.1(5) . . ?
C18 C16 P1 112.4(3) . . ?
C18 C16 C17 108.4(5) . . ?
C18 C16 C19 109.4(6) . . ?
C19 C16 P1 108.8(5) . . ?
C19 C16 C17 111.8(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 119.0(5) . . ?
C25 C20 P2 120.8(4) . . ?
C25 C20 C21 120.2(6) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(8) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(9) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(9) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 119.8(7) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P2 108.9(4) . . ?
C28 C26 P2 112.7(4) . . ?
C28 C26 C27 108.9(5) . . ?
C29 C26 P2 107.1(5) . . ?
C29 C26 C27 109.5(5) . . ?
C29 C26 C28 109.6(6) . . ?
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 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.681
####################################################################### 
# 
# 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_avdn1
_database_code_depnum_ccdc_archive 'CCDC 1836990'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Br O4 P2 Pd'
_chemical_formula_sum            'C27 H33 Br O4 P2 Pd'
_chemical_formula_weight         669.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c25 h25 Br1 o4 p1 Pd1'
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'
Br Br -0.2901 2.4595 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.08802(15)
_cell_length_b                   12.8237(2)
_cell_length_c                   11.49841(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.1533(13)
_cell_angle_gamma                90
_cell_volume                     1483.60(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34334
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.0450
_cell_measurement_theta_min      3.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            67599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.618
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  83.00   1.00   20.00    --    8.41  38.00 -30.00   99
  2  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00  60.00   69
  3  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00 -30.00   69
  4  ω    -33.00  88.00   1.00   20.00    --    8.41  19.00 -60.00  121
  5  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00-120.00   69
  6  ω    -20.00  33.00   1.00   20.00    --   -7.78 -99.00 120.00   53
  7  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00 150.00   69
  8  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00  90.00   69
  9  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00-150.00   69
 10  ω    -64.00  37.00   1.00   20.00    --    8.41 -57.00 -90.00  101
 11  ω    -20.00  49.00   1.00   20.00    --    8.41 -99.00  30.00   69
 12  ω    -16.00  83.00   1.00   20.00    --    8.41  38.00-180.00   99
 13  ω    -20.00  82.00   1.00   20.00    --    8.41  57.00  60.00  102
 14  ω    -66.00  33.00   1.00   20.00    --    8.41 -38.00-120.00   99
 15  ω    -64.00  37.00   1.00   20.00    --    8.41 -57.00  30.00  101
 16  ω    -64.00  37.00   1.00   20.00    --    8.41 -57.00 120.00  101
 17  ω    -80.00  97.00   1.00   20.00    --    8.41   0.00-180.00  177
 18  ω    -80.00  -8.00   1.00   20.00    --    8.41   0.00-150.00   72
 19  ω    -16.00  82.00   1.00   20.00    --    8.41  39.00  98.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0624470000
_diffrn_orient_matrix_UB_12      0.0253039000
_diffrn_orient_matrix_UB_13      -0.0088453000
_diffrn_orient_matrix_UB_21      0.0127678000
_diffrn_orient_matrix_UB_22      0.0101900000
_diffrn_orient_matrix_UB_23      -0.0587748000
_diffrn_orient_matrix_UB_31      -0.0301050000
_diffrn_orient_matrix_UB_32      -0.0481308000
_diffrn_orient_matrix_UB_33      -0.0170747000
_diffrn_oxdiff_ac3_digest_frames 
;
0120eb6745de62905bdf22d13749f5b3610000243f0
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01d01564230515224986e633a31126d449a4c4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                6351
_reflns_number_total             7007
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_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         1.185
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 2716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.024
_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)+(0.0453P)²+0.7989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0818
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C26(H26), C27(H27), C23(H23), C24(H24)
2.b Fitted hexagon refined as free rotating group:
 C25(C26,C27,C22,C23,C24)
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), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.09458(3) 0.46097(2) 0.35893(2) 0.04535(10) Uani 1 1 d . . . . .
Br1 Br 0.64514(7) 0.40210(6) 0.96645(5) 0.0760(2) Uani 1 1 d . . . . .
P1 P -0.12528(11) 0.44284(12) 0.32955(10) 0.0520(3) Uani 1 1 d . . . . .
P2 P 0.11474(12) 0.47427(12) 0.16793(9) 0.0494(3) Uani 1 1 d . . . . .
O1 O -0.1920(3) 0.4535(6) 0.2052(3) 0.0732(11) Uani 1 1 d . . . . .
H1 H -0.135038 0.464216 0.159222 0.110 Uiso 1 1 calc GR . . . .
O2 O -0.0123(4) 0.4779(4) 0.0843(3) 0.0719(12) Uani 1 1 d . . . . .
O3 O 0.2984(3) 0.4723(4) 0.4361(2) 0.0568(9) Uani 1 1 d . . . . .
O4 O 0.1336(3) 0.4500(4) 0.5473(3) 0.0622(10) Uani 1 1 d . . . . .
C1 C -0.2026(5) 0.5413(4) 0.4142(5) 0.0553(12) Uani 1 1 d . . . . .
C2 C -0.1602(5) 0.5643(5) 0.5287(5) 0.0621(14) Uani 1 1 d . . . . .
H2 H -0.089160 0.528279 0.565761 0.075 Uiso 1 1 calc R . . . .
C3 C -0.2251(7) 0.6421(6) 0.5882(7) 0.079(2) Uani 1 1 d . . . . .
H3 H -0.197582 0.657292 0.665246 0.095 Uiso 1 1 calc R . . . .
C4 C -0.3295(7) 0.6961(5) 0.5333(7) 0.0781(18) Uani 1 1 d . . . . .
H4 H -0.371450 0.748347 0.573081 0.094 Uiso 1 1 calc R . . . .
C5 C -0.3712(7) 0.6737(6) 0.4222(8) 0.0820(19) Uani 1 1 d . . . . .
H5 H -0.442027 0.710564 0.385947 0.098 Uiso 1 1 calc R . . . .
C6 C -0.3097(7) 0.5961(5) 0.3612(7) 0.0699(16) Uani 1 1 d . . . . .
H6 H -0.340179 0.580688 0.284856 0.084 Uiso 1 1 calc R . . . .
C7 C -0.1765(6) 0.3132(5) 0.3817(6) 0.0658(14) Uani 1 1 d . . . . .
C8 C -0.3271(9) 0.3114(8) 0.3772(12) 0.118(4) Uani 1 1 d . . . . .
H8A H -0.357312 0.360627 0.432285 0.177 Uiso 1 1 calc GR . . . .
H8B H -0.356637 0.242729 0.396288 0.177 Uiso 1 1 calc GR . . . .
H8C H -0.362541 0.329622 0.300151 0.177 Uiso 1 1 calc GR . . . .
C9 C -0.1296(9) 0.2331(7) 0.2960(8) 0.095(2) Uani 1 1 d . . . . .
H9A H -0.175367 0.243961 0.220857 0.143 Uiso 1 1 calc GR . . . .
H9B H -0.148257 0.164215 0.323156 0.143 Uiso 1 1 calc GR . . . .
H9C H -0.035684 0.240623 0.290020 0.143 Uiso 1 1 calc GR . . . .
C10 C -0.1139(11) 0.2869(8) 0.5027(7) 0.109(3) Uani 1 1 d . . . . .
H10A H -0.019485 0.279783 0.499609 0.164 Uiso 1 1 calc GR . . . .
H10B H -0.150354 0.222674 0.528945 0.164 Uiso 1 1 calc GR . . . .
H10C H -0.132399 0.341878 0.555919 0.164 Uiso 1 1 calc GR . . . .
C11 C 0.2075(6) 0.3615(4) 0.1256(5) 0.0555(13) Uani 1 1 d . . . . .
C12 C 0.1534(8) 0.2967(7) 0.0391(8) 0.090(2) Uani 1 1 d . . . . .
H12 H 0.070515 0.311682 0.002106 0.108 Uiso 1 1 calc R . . . .
C13 C 0.2230(12) 0.2089(8) 0.0071(10) 0.113(3) Uani 1 1 d . . . . .
H13 H 0.186137 0.165211 -0.051193 0.136 Uiso 1 1 calc R . . . .
C14 C 0.3428(12) 0.1864(7) 0.0595(10) 0.112(3) Uani 1 1 d . . . . .
H14 H 0.388926 0.128228 0.036026 0.134 Uiso 1 1 calc R . . . .
C15 C 0.3972(9) 0.2479(7) 0.1465(7) 0.094(3) Uani 1 1 d . . . . .
H15 H 0.479772 0.231331 0.183032 0.113 Uiso 1 1 calc R . . . .
C16 C 0.3294(9) 0.3356(6) 0.1806(6) 0.0745(19) Uani 1 1 d . . . . .
H16 H 0.366190 0.377147 0.240864 0.089 Uiso 1 1 calc R . . . .
C17 C 0.2078(7) 0.5947(5) 0.1363(5) 0.0637(15) Uani 1 1 d . . . . .
C18 C 0.3468(9) 0.5960(8) 0.1899(9) 0.102(3) Uani 1 1 d . . . . .
H18A H 0.346345 0.583159 0.272089 0.153 Uiso 1 1 calc GR . . . .
H18B H 0.386133 0.662828 0.177246 0.153 Uiso 1 1 calc GR . . . .
H18C H 0.397604 0.542702 0.154762 0.153 Uiso 1 1 calc GR . . . .
C19 C 0.2057(11) 0.6077(6) 0.0051(6) 0.097(3) Uani 1 1 d . . . . .
H19A H 0.257174 0.553233 -0.027004 0.146 Uiso 1 1 calc GR . . . .
H19B H 0.242789 0.674208 -0.012873 0.146 Uiso 1 1 calc GR . . . .
H19C H 0.115638 0.603837 -0.027986 0.146 Uiso 1 1 calc GR . . . .
C20 C 0.1249(11) 0.6849(6) 0.1842(8) 0.109(3) Uani 1 1 d . . . . .
H20A H 0.031952 0.670002 0.169282 0.164 Uiso 1 1 calc GR . . . .
H20B H 0.145858 0.748871 0.146242 0.164 Uiso 1 1 calc GR . . . .
H20C H 0.145540 0.691585 0.266664 0.164 Uiso 1 1 calc GR . . . .
C21 C 0.2564(4) 0.4554(5) 0.5353(3) 0.0458(9) Uani 1 1 d . . . . .
C25 C 0.5295(3) 0.4177(3) 0.8329(2) 0.0533(11) Uani 1 1 d . . . . .
C26 C 0.5748(2) 0.4522(4) 0.7282(3) 0.0651(13) Uani 1 1 d G . . . .
H26 H 0.664757 0.465646 0.722860 0.078 Uiso 1 1 calc R . . . .
C27 C 0.4857(3) 0.4666(4) 0.6316(2) 0.0574(11) Uani 1 1 d G . . . .
H27 H 0.516017 0.489650 0.561576 0.069 Uiso 1 1 calc R . . . .
C22 C 0.3513(2) 0.4464(3) 0.63960(19) 0.0451(10) Uani 1 1 d G . . . .
C23 C 0.3060(2) 0.4119(4) 0.7442(2) 0.0642(15) Uani 1 1 d G . . . .
H23 H 0.216031 0.398477 0.749601 0.077 Uiso 1 1 calc R . . . .
C24 C 0.3951(3) 0.3976(4) 0.8409(2) 0.0651(14) Uani 1 1 d G . . . .
H24 H 0.364769 0.374472 0.910886 0.078 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 P1 2.2314(11) . ?
Pd1 P2 2.2267(11) . ?
Pd1 O3 2.185(3) . ?
Pd1 O4 2.178(3) . ?
Pd1 C21 2.510(4) . ?
Br1 C25 1.8709(19) . ?
P1 O1 1.542(3) . ?
P1 C1 1.806(6) . ?
P1 C7 1.854(7) . ?
P2 O2 1.546(3) . ?
P2 C11 1.809(6) . ?
P2 C17 1.858(6) . ?
O1 H1 0.8200 . ?
O3 C21 1.264(5) . ?
O4 C21 1.258(5) . ?
C1 C2 1.387(8) . ?
C1 C6 1.391(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.347(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.516(11) . ?
C7 C9 1.521(10) . ?
C7 C10 1.524(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.378(9) . ?
C11 C16 1.382(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.342(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.490(10) . ?
C17 C19 1.517(9) . ?
C17 C20 1.551(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.484(4) . ?
C25 C26 1.3900 . ?
C25 C24 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?

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 C21 134.45(10) . . ?
P2 Pd1 P1 91.11(4) . . ?
P2 Pd1 C21 134.30(10) . . ?
O3 Pd1 P1 164.69(8) . . ?
O3 Pd1 P2 104.18(8) . . ?
O3 Pd1 C21 30.24(12) . . ?
O4 Pd1 P1 104.48(9) . . ?
O4 Pd1 P2 164.37(8) . . ?
O4 Pd1 O3 60.22(11) . . ?
O4 Pd1 C21 30.06(12) . . ?
O1 P1 Pd1 119.57(15) . . ?
O1 P1 C1 105.1(3) . . ?
O1 P1 C7 105.5(3) . . ?
C1 P1 Pd1 108.00(17) . . ?
C1 P1 C7 108.2(3) . . ?
C7 P1 Pd1 110.0(2) . . ?
O2 P2 Pd1 118.98(15) . . ?
O2 P2 C11 106.2(3) . . ?
O2 P2 C17 105.1(3) . . ?
C11 P2 Pd1 106.85(19) . . ?
C11 P2 C17 109.5(3) . . ?
C17 P2 Pd1 109.90(19) . . ?
P1 O1 H1 109.5 . . ?
C21 O3 Pd1 89.3(2) . . ?
C21 O4 Pd1 89.7(2) . . ?
C2 C1 P1 123.0(4) . . ?
C2 C1 C6 119.0(6) . . ?
C6 C1 P1 118.0(5) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 107.7(6) . . ?
C8 C7 C9 109.0(6) . . ?
C8 C7 C10 112.0(8) . . ?
C9 C7 P1 106.8(5) . . ?
C9 C7 C10 108.4(7) . . ?
C10 C7 P1 112.7(5) . . ?
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 . . ?
C12 C11 P2 119.4(6) . . ?
C12 C11 C16 118.6(7) . . ?
C16 C11 P2 122.0(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(9) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(9) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(8) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(9) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.4(8) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 P2 113.7(5) . . ?
C18 C17 C19 110.8(7) . . ?
C18 C17 C20 111.2(7) . . ?
C19 C17 P2 108.4(5) . . ?
C19 C17 C20 107.6(6) . . ?
C20 C17 P2 104.9(5) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 60.5(2) . . ?
O3 C21 C22 120.2(3) . . ?
O4 C21 Pd1 60.2(2) . . ?
O4 C21 O3 120.4(4) . . ?
O4 C21 C22 119.3(3) . . ?
C22 C21 Pd1 177.2(4) . . ?
C26 C25 Br1 121.34(17) . . ?
C26 C25 C24 120.0 . . ?
C24 C25 Br1 118.62(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C22 C27 H27 120.0 . . ?
C27 C22 C21 120.5(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -44.5(5) . . . . ?
Pd1 P1 C1 C6 135.7(5) . . . . ?
Pd1 P1 C7 C8 171.3(6) . . . . ?
Pd1 P1 C7 C9 -71.7(5) . . . . ?
Pd1 P1 C7 C10 47.2(6) . . . . ?
Pd1 P2 C11 C12 123.8(5) . . . . ?
Pd1 P2 C11 C16 -53.6(6) . . . . ?
Pd1 P2 C17 C18 62.8(7) . . . . ?
Pd1 P2 C17 C19 -173.5(5) . . . . ?
Pd1 P2 C17 C20 -58.8(5) . . . . ?
Pd1 O3 C21 O4 -5.9(6) . . . . ?
Pd1 O3 C21 C22 176.9(5) . . . . ?
Pd1 O4 C21 O3 6.0(6) . . . . ?
Pd1 O4 C21 C22 -176.8(5) . . . . ?
Br1 C25 C26 C27 -177.7(3) . . . . ?
Br1 C25 C24 C23 177.7(3) . . . . ?
P1 C1 C2 C3 179.7(5) . . . . ?
P1 C1 C6 C5 -179.0(6) . . . . ?
P2 C11 C12 C13 -179.0(7) . . . . ?
P2 C11 C16 C15 179.5(6) . . . . ?
O1 P1 C1 C2 -173.2(5) . . . . ?
O1 P1 C1 C6 6.9(6) . . . . ?
O1 P1 C7 C8 -58.5(6) . . . . ?
O1 P1 C7 C9 58.5(5) . . . . ?
O1 P1 C7 C10 177.4(6) . . . . ?
O2 P2 C11 C12 -4.2(6) . . . . ?
O2 P2 C11 C16 178.4(5) . . . . ?
O2 P2 C17 C18 -168.0(6) . . . . ?
O2 P2 C17 C19 -44.3(6) . . . . ?
O2 P2 C17 C20 70.4(5) . . . . ?
O3 C21 C22 C27 6.3(7) . . . . ?
O3 C21 C22 C23 -170.1(5) . . . . ?
O4 C21 C22 C27 -170.9(5) . . . . ?
O4 C21 C22 C23 12.7(7) . . . . ?
C1 P1 C7 C8 53.6(6) . . . . ?
C1 P1 C7 C9 170.6(5) . . . . ?
C1 P1 C7 C10 -70.5(6) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C2 C1 C6 C5 1.1(10) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C4 C5 C6 C1 -0.8(11) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C7 P1 C1 C2 74.5(5) . . . . ?
C7 P1 C1 C6 -105.4(5) . . . . ?
C11 P2 C17 C18 -54.3(7) . . . . ?
C11 P2 C17 C19 69.4(6) . . . . ?
C11 P2 C17 C20 -175.9(5) . . . . ?
C11 C12 C13 C14 -0.2(16) . . . . ?
C12 C11 C16 C15 2.0(11) . . . . ?
C12 C13 C14 C15 1.4(16) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
C14 C15 C16 C11 -0.8(12) . . . . ?
C16 C11 C12 C13 -1.5(12) . . . . ?
C17 P2 C11 C12 -117.2(6) . . . . ?
C17 P2 C11 C16 65.4(6) . . . . ?
C21 C22 C23 C24 176.4(4) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C27 C22 C21 -176.3(4) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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_dp24
_database_code_depnum_ccdc_archive 'CCDC 1836989'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H33 Cl O4 P2 Pd'
_chemical_formula_sum            'C27 H33 Cl O4 P2 Pd'
_chemical_formula_weight         625.32
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c26 h30 Cl1 o4 P2 Pd1'
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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.28910(10)
_cell_length_b                   10.48360(10)
_cell_length_c                   17.2528(2)
_cell_angle_alpha                77.4560(10)
_cell_angle_beta                 86.0770(10)
_cell_angle_gamma                84.6480(10)
_cell_volume                     1455.30(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58471
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.6870
_cell_measurement_theta_min      3.7350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            110295
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_min         3.300
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  37.00   1.00   15.00    --    8.41 -57.00 -90.00  101
  2  ω    -20.00  82.00   1.00   15.00    --    8.41  57.00-150.00  102
  3  ω    -16.00  83.00   1.00   15.00    --    8.41  38.00 120.00   99
  4  ω    -20.00  82.00   1.00   15.00    --    8.41  57.00 -60.00  102
  5  ω    -20.00  49.00   1.00   15.00    --    8.41 -99.00  30.00   69
  6  ω    -65.00  42.00   1.00   15.00    --   10.00 -73.00 163.63  107
  7  ω     -1.00  64.00   1.00   15.00    --   10.00-121.00 113.23   65
  8  ω    -83.00 -38.00   1.00   15.00    --   -7.78 153.00 134.27   45
  9  ω    -82.00  17.00   1.00   15.00    --   -7.78 -38.00 -60.00   99
 10  ω    -20.00  33.00   1.00   15.00    --   -7.78 -99.00 -60.00   53
 11  ω    -84.00 -39.00   1.00   15.00    --   -7.78 154.00 161.92   45
 12  ω      3.00  66.00   1.00   15.00    --    8.41-127.00   6.00   63
 13  ω     12.00  76.00   1.00   15.00    --    8.41-143.00-163.00   64
 14  ω    -20.00  49.00   1.00   15.00    --    8.41 -99.00-120.00   69
 15  ω    -33.00  88.00   1.00   15.00    --    8.41  19.00  90.00  121
 16  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00-180.00  177
 17  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00-150.00  177
 18  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00-120.00  177
 19  ω    -24.00  85.00   1.00   15.00    --    8.41  77.00-120.00  109
 20  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00 -60.00  177
 21  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00 -30.00  177
 22  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00   0.00  177
 23  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00  30.00  177
 24  ω    -80.00   7.00   1.00   15.00    --    8.41   0.00  60.00   87
 25  ω    -80.00  97.00   1.00   15.00    --    8.41   0.00 -90.00  177
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200236000
_diffrn_orient_matrix_UB_12      -0.0359804000
_diffrn_orient_matrix_UB_13      -0.0301972000
_diffrn_orient_matrix_UB_21      -0.0073786000
_diffrn_orient_matrix_UB_22      0.0589550000
_diffrn_orient_matrix_UB_23      -0.0293278000
_diffrn_orient_matrix_UB_31      0.0833628000
_diffrn_orient_matrix_UB_32      0.0080807000
_diffrn_orient_matrix_UB_33      0.0025006000
_diffrn_oxdiff_ac3_digest_frames 
;
01281e91a4b354545d56e9022d8df7d513029329c9d
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0138c0c48686f0c842a7a54a898acf66e308a9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                11864
_reflns_number_total             13076
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 5295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.053(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13076
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.5155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0655
_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, All O(H) groups
2.a Riding coordinates:
 O2(H1), O5(H5A)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C50(H50), C51(H51), C52(H52), C54(H54)
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), C20(H20A,H20B,H20C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.89428(3) 0.83600(2) 0.12171(2) 0.04949(9) Uani 1 1 d . . . . .
Cl1 Cl 0.9902(2) 0.44170(18) 0.53598(9) 0.0914(5) Uani 1 1 d . . . . .
P1 P 0.92114(18) 0.85395(15) -0.00979(8) 0.0488(3) Uani 1 1 d . . . . .
P2 P 0.85175(18) 1.05327(13) 0.10510(8) 0.0538(3) Uani 1 1 d . . . . .
O1 O 0.8674(6) 1.1418(4) 0.0215(2) 0.0742(12) Uani 1 1 d . . . . .
O2 O 0.9023(5) 0.9907(4) -0.0661(2) 0.0652(10) Uani 1 1 d . . . . .
H1 H 0.884608 1.047645 -0.022100 0.098 Uiso 1 1 d R . . . .
O3 O 0.8893(6) 0.7613(4) 0.2509(2) 0.0646(11) Uani 1 1 d . . . . .
O4 O 0.9050(5) 0.6247(4) 0.1700(2) 0.0614(10) Uani 1 1 d . . . . .
C1 C 0.7786(5) 0.7583(4) -0.0416(3) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.7355(7) 0.6386(6) 0.0043(3) 0.0586(13) Uani 1 1 d . . . . .
H2 H 0.774773 0.608349 0.054791 0.070 Uiso 1 1 calc R . . . .
C3 C 0.6345(7) 0.5651(5) -0.0251(3) 0.0726(13) Uani 1 1 d . . . . .
H3 H 0.607865 0.484527 0.005357 0.087 Uiso 1 1 calc R . . . .
C4 C 0.5730(6) 0.6094(5) -0.0988(3) 0.0682(12) Uani 1 1 d . . . . .
H4 H 0.504915 0.559143 -0.118127 0.082 Uiso 1 1 calc R . . . .
C5 C 0.6118(6) 0.7268(5) -0.1434(3) 0.0676(13) Uani 1 1 d . . . . .
H5 H 0.569578 0.757010 -0.193303 0.081 Uiso 1 1 calc R . . . .
C6 C 0.7135(7) 0.8018(6) -0.1153(3) 0.0587(13) Uani 1 1 d . . . . .
H6 H 0.738569 0.882428 -0.146349 0.070 Uiso 1 1 calc R . . . .
C7 C 1.1258(6) 0.7833(5) -0.0340(3) 0.0573(11) Uani 1 1 d . . . . .
C8 C 1.1489(7) 0.6382(7) 0.0062(4) 0.0672(15) Uani 1 1 d . . . . .
H8A H 1.130658 0.628513 0.062615 0.101 Uiso 1 1 calc GR . . . .
H8B H 1.257410 0.604546 -0.005487 0.101 Uiso 1 1 calc GR . . . .
H8C H 1.072957 0.590506 -0.013435 0.101 Uiso 1 1 calc GR . . . .
C9 C 1.1471(8) 0.8006(8) -0.1244(4) 0.0772(18) Uani 1 1 d . . . . .
H9A H 1.066351 0.755850 -0.142909 0.116 Uiso 1 1 calc GR . . . .
H9B H 1.253122 0.764473 -0.138269 0.116 Uiso 1 1 calc GR . . . .
H9C H 1.135033 0.892171 -0.148807 0.116 Uiso 1 1 calc GR . . . .
C10 C 1.2492(7) 0.8607(6) -0.0041(4) 0.0841(16) Uani 1 1 d . . . . .
H10A H 1.227573 0.952624 -0.025847 0.126 Uiso 1 1 calc GR . . . .
H10B H 1.357004 0.832504 -0.020812 0.126 Uiso 1 1 calc GR . . . .
H10C H 1.239716 0.845072 0.052853 0.126 Uiso 1 1 calc GR . . . .
C11 C 0.9841(5) 1.1146(4) 0.1656(3) 0.0581(10) Uani 1 1 d . . . . .
C12 C 1.0330(7) 1.2396(6) 0.1392(4) 0.0761(15) Uani 1 1 d . . . . .
H12 H 1.001194 1.289159 0.090314 0.091 Uiso 1 1 calc R . . . .
C13 C 1.1292(9) 1.2916(7) 0.1853(5) 0.103(2) Uani 1 1 d . . . . .
H13 H 1.163379 1.375353 0.167067 0.124 Uiso 1 1 calc R . . . .
C14 C 1.1735(8) 1.2197(8) 0.2572(5) 0.103(2) Uani 1 1 d . . . . .
H14 H 1.235108 1.256036 0.288658 0.123 Uiso 1 1 calc R . . . .
C15 C 1.1288(8) 1.0944(7) 0.2842(4) 0.0942(18) Uani 1 1 d . . . . .
H15 H 1.162367 1.045678 0.332922 0.113 Uiso 1 1 calc R . . . .
C16 C 1.0336(7) 1.0404(6) 0.2387(4) 0.0714(14) Uani 1 1 d . . . . .
H16 H 1.003025 0.955443 0.256665 0.086 Uiso 1 1 calc R . . . .
C17 C 0.6416(6) 1.0882(4) 0.1435(3) 0.0649(12) Uani 1 1 d . . . . .
C18 C 0.6235(8) 1.0327(7) 0.2323(4) 0.0823(18) Uani 1 1 d . . . . .
H18A H 0.655628 0.940447 0.243023 0.123 Uiso 1 1 calc GR . . . .
H18B H 0.512386 1.046607 0.250262 0.123 Uiso 1 1 calc GR . . . .
H18C H 0.691140 1.076017 0.259744 0.123 Uiso 1 1 calc GR . . . .
C19 C 0.6056(10) 1.2386(7) 0.1279(6) 0.111(3) Uani 1 1 d . . . . .
H19A H 0.684776 1.275953 0.152380 0.167 Uiso 1 1 calc GR . . . .
H19B H 0.499323 1.259333 0.149887 0.167 Uiso 1 1 calc GR . . . .
H19C H 0.610161 1.273921 0.071621 0.167 Uiso 1 1 calc GR . . . .
C20 C 0.5279(8) 1.0272(7) 0.0983(4) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.535450 1.068087 0.042881 0.153 Uiso 1 1 calc GR . . . .
H20B H 0.418409 1.040094 0.118859 0.153 Uiso 1 1 calc GR . . . .
H20C H 0.558404 0.934983 0.104884 0.153 Uiso 1 1 calc GR . . . .
C21 C 0.8927(7) 0.6459(6) 0.2391(3) 0.0529(13) Uani 1 1 d . . . . .
C22 C 0.8801(6) 0.5334(5) 0.3090(3) 0.0474(11) Uani 1 1 d . . . . .
C23 C 0.8139(7) 0.4218(6) 0.3001(3) 0.0640(13) Uani 1 1 d . . . . .
H23 H 0.782716 0.414809 0.250500 0.077 Uiso 1 1 calc R . . . .
C24 C 0.7942(8) 0.3202(6) 0.3655(4) 0.0798(17) Uani 1 1 d . . . . .
H24 H 0.744633 0.246943 0.359914 0.096 Uiso 1 1 calc R . . . .
C25 C 0.8461(7) 0.3257(6) 0.4379(4) 0.0724(16) Uani 1 1 d . . . . .
H25 H 0.833543 0.256669 0.481427 0.087 Uiso 1 1 calc R . . . .
C26 C 0.9167(7) 0.4346(6) 0.4452(3) 0.0602(14) Uani 1 1 d . . . . .
C27 C 0.9338(7) 0.5397(5) 0.3819(3) 0.0569(13) Uani 1 1 d . . . . .
H27 H 0.980751 0.613628 0.388394 0.068 Uiso 1 1 calc R . . . .
Pd2 Pd 0.41008(3) 0.22534(2) 0.60950(2) 0.04645(9) Uani 1 1 d . . . . .
Cl2 Cl 0.3946(4) 0.5794(2) 0.18548(10) 0.1306(9) Uani 1 1 d . . . . .
P3 P 0.41214(17) 0.21406(13) 0.73980(8) 0.0450(3) Uani 1 1 d . . . . .
P4 P 0.39347(16) 0.00916(12) 0.62976(7) 0.0465(3) Uani 1 1 d . . . . .
O5 O 0.4065(5) 0.0795(4) 0.7979(2) 0.0623(10) Uani 1 1 d . . . . .
H5A H 0.394854 0.007389 0.758802 0.094 Uiso 1 1 d R . . . .
O6 O 0.4033(5) -0.0749(3) 0.7146(2) 0.0595(9) Uani 1 1 d . . . . .
O7 O 0.4248(5) 0.4325(4) 0.5588(2) 0.0611(10) Uani 1 1 d . . . . .
O8 O 0.4070(5) 0.2963(4) 0.4800(2) 0.0588(10) Uani 1 1 d . . . . .
C48 C 0.4127(6) 0.4121(5) 0.4899(3) 0.0472(12) Uani 1 1 d . . . . .
C28 C 0.2419(5) 0.3169(4) 0.7697(2) 0.0450(8) Uani 1 1 d . . . . .
C29 C 0.1638(6) 0.2774(5) 0.8440(3) 0.0560(12) Uani 1 1 d . . . . .
H29 H 0.194110 0.196072 0.875714 0.067 Uiso 1 1 calc R . . . .
C30 C 0.0418(6) 0.3581(5) 0.8707(3) 0.0642(12) Uani 1 1 d . . . . .
H30 H -0.007728 0.332000 0.920958 0.077 Uiso 1 1 calc R . . . .
C31 C -0.0070(6) 0.4763(5) 0.8240(3) 0.0654(12) Uani 1 1 d . . . . .
H31 H -0.089465 0.530291 0.842401 0.078 Uiso 1 1 calc R . . . .
C32 C 0.0663(6) 0.5155(5) 0.7493(3) 0.0628(11) Uani 1 1 d . . . . .
H32 H 0.032140 0.595334 0.717039 0.075 Uiso 1 1 calc R . . . .
C33 C 0.1896(6) 0.4365(5) 0.7228(3) 0.0537(12) Uani 1 1 d . . . . .
H33 H 0.238869 0.463618 0.672551 0.064 Uiso 1 1 calc R . . . .
C34 C 0.5975(6) 0.2833(5) 0.7624(3) 0.0586(11) Uani 1 1 d . . . . .
C35 C 0.6022(8) 0.4276(7) 0.7230(4) 0.0764(19) Uani 1 1 d . . . . .
H35A H 0.608857 0.437192 0.666301 0.115 Uiso 1 1 calc GR . . . .
H35B H 0.695377 0.461090 0.739303 0.115 Uiso 1 1 calc GR . . . .
H35C H 0.505502 0.475480 0.738589 0.115 Uiso 1 1 calc GR . . . .
C36 C 0.7431(7) 0.2008(7) 0.7331(4) 0.0935(19) Uani 1 1 d . . . . .
H36A H 0.737262 0.110382 0.758934 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.842158 0.230936 0.745609 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.740772 0.209692 0.676663 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.5995(8) 0.2661(7) 0.8531(4) 0.0729(17) Uani 1 1 d . . . . .
H37A H 0.503742 0.311050 0.872118 0.109 Uiso 1 1 calc GR . . . .
H37B H 0.693880 0.301887 0.866323 0.109 Uiso 1 1 calc GR . . . .
H37C H 0.602083 0.174484 0.877533 0.109 Uiso 1 1 calc GR . . . .
C38 C 0.5544(5) -0.0588(4) 0.5709(2) 0.0494(9) Uani 1 1 d . . . . .
C39 C 0.6231(8) -0.1852(6) 0.6009(4) 0.0766(16) Uani 1 1 d . . . . .
H39 H 0.587447 -0.231236 0.650462 0.092 Uiso 1 1 calc R . . . .
C40 C 0.7432(9) -0.2419(6) 0.5573(4) 0.0949(19) Uani 1 1 d . . . . .
H40 H 0.788228 -0.326313 0.577414 0.114 Uiso 1 1 calc R . . . .
C41 C 0.7967(8) -0.1746(7) 0.4845(5) 0.099(2) Uani 1 1 d . . . . .
H41 H 0.878153 -0.213350 0.455373 0.118 Uiso 1 1 calc R . . . .
C42 C 0.7318(7) -0.0516(6) 0.4545(3) 0.0811(16) Uani 1 1 d . . . . .
H42 H 0.769122 -0.006684 0.404910 0.097 Uiso 1 1 calc R . . . .
C43 C 0.6102(7) 0.0078(5) 0.4972(3) 0.0607(12) Uani 1 1 d . . . . .
H43 H 0.566229 0.092158 0.476239 0.073 Uiso 1 1 calc R . . . .
C44 C 0.2000(6) -0.0226(5) 0.5931(3) 0.0619(11) Uani 1 1 d . . . . .
C45 C 0.1865(8) 0.0385(7) 0.5055(4) 0.0841(18) Uani 1 1 d . . . . .
H45A H 0.190932 0.131696 0.497221 0.126 Uiso 1 1 calc GR . . . .
H45B H 0.085292 0.019811 0.488126 0.126 Uiso 1 1 calc GR . . . .
H45C H 0.274532 0.002708 0.475566 0.126 Uiso 1 1 calc GR . . . .
C46 C 0.1937(8) -0.1708(6) 0.6076(5) 0.093(2) Uani 1 1 d . . . . .
H46A H 0.275500 -0.206180 0.574183 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.088771 -0.190616 0.595393 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.212886 -0.209060 0.662321 0.139 Uiso 1 1 calc GR . . . .
C47 C 0.0650(7) 0.0365(7) 0.6411(4) 0.0943(19) Uani 1 1 d . . . . .
H47A H 0.080354 0.003871 0.696728 0.141 Uiso 1 1 calc GR . . . .
H47B H -0.037498 0.012965 0.628090 0.141 Uiso 1 1 calc GR . . . .
H47C H 0.066314 0.130241 0.628802 0.141 Uiso 1 1 calc GR . . . .
C49 C 0.4072(7) 0.5238(5) 0.4204(3) 0.0536(12) Uani 1 1 d . . . . .
C50 C 0.4108(13) 0.6469(6) 0.4311(4) 0.115(3) Uani 1 1 d . . . . .
H50 H 0.419825 0.661622 0.481780 0.138 Uiso 1 1 calc R . . . .
C51 C 0.4009(16) 0.7522(6) 0.3662(5) 0.157(5) Uani 1 1 d . . . . .
H51 H 0.400472 0.837488 0.373712 0.188 Uiso 1 1 calc R . . . .
C52 C 0.3921(11) 0.7302(7) 0.2921(4) 0.104(3) Uani 1 1 d . . . . .
H52 H 0.386163 0.800385 0.248611 0.125 Uiso 1 1 calc R . . . .
C53 C 0.3917(7) 0.6065(6) 0.2813(3) 0.0662(15) Uani 1 1 d . . . . .
C54 C 0.3990(7) 0.5009(6) 0.3453(3) 0.0576(13) Uani 1 1 d . . . . .
H54 H 0.398385 0.415834 0.337621 0.069 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 P1 2.2328(14) . ?
Pd1 P2 2.2305(14) . ?
Pd1 O3 2.195(4) . ?
Pd1 O4 2.187(4) . ?
Pd1 C21 2.514(5) . ?
Cl1 C26 1.737(6) . ?
P1 O2 1.548(4) . ?
P1 C1 1.803(5) . ?
P1 C7 1.845(5) . ?
P2 O1 1.540(4) . ?
P2 C11 1.813(5) . ?
P2 C17 1.853(5) . ?
O1 H1 1.3569 . ?
O2 H1 1.0570 . ?
O3 C21 1.267(7) . ?
O4 C21 1.255(7) . ?
C1 C2 1.394(7) . ?
C1 C6 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.529(8) . ?
C7 C9 1.531(7) . ?
C7 C10 1.542(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.380(7) . ?
C11 C16 1.395(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.519(8) . ?
C17 C19 1.545(8) . ?
C17 C20 1.528(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.498(7) . ?
C22 C23 1.379(8) . ?
C22 C27 1.380(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(9) . ?
C26 C27 1.383(8) . ?
C27 H27 0.9300 . ?
Pd2 P3 2.2265(13) . ?
Pd2 P4 2.2327(12) . ?
Pd2 O7 2.169(4) . ?
Pd2 O8 2.197(4) . ?
Pd2 C48 2.517(5) . ?
Cl2 C53 1.736(7) . ?
P3 O5 1.545(4) . ?
P3 C28 1.811(4) . ?
P3 C34 1.858(5) . ?
P4 O6 1.539(4) . ?
P4 C38 1.808(4) . ?
P4 C44 1.847(5) . ?
O5 H5A 1.1310 . ?
O6 H5A 1.2644 . ?
O7 C48 1.265(6) . ?
O8 C48 1.268(6) . ?
C48 C49 1.483(7) . ?
C28 C29 1.392(6) . ?
C28 C33 1.386(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.520(9) . ?
C34 C36 1.540(7) . ?
C34 C37 1.537(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.396(7) . ?
C38 C43 1.384(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.367(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.355(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.516(7) . ?
C44 C46 1.525(8) . ?
C44 C47 1.513(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C49 C50 1.347(9) . ?
C49 C54 1.375(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.391(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.356(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.349(10) . ?
C53 C54 1.383(8) . ?
C54 H54 0.9300 . ?

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 C21 134.24(14) . . ?
P2 Pd1 P1 90.49(5) . . ?
P2 Pd1 C21 135.14(14) . . ?
O3 Pd1 P1 164.07(11) . . ?
O3 Pd1 P2 105.31(12) . . ?
O3 Pd1 C21 30.25(17) . . ?
O4 Pd1 P1 104.33(11) . . ?
O4 Pd1 P2 164.32(10) . . ?
O4 Pd1 O3 60.15(15) . . ?
O4 Pd1 C21 29.93(17) . . ?
O2 P1 Pd1 119.98(18) . . ?
O2 P1 C1 105.4(2) . . ?
O2 P1 C7 105.6(2) . . ?
C1 P1 Pd1 110.32(15) . . ?
C1 P1 C7 106.8(2) . . ?
C7 P1 Pd1 108.09(16) . . ?
O1 P2 Pd1 120.40(18) . . ?
O1 P2 C11 105.7(2) . . ?
O1 P2 C17 106.1(2) . . ?
C11 P2 Pd1 110.55(17) . . ?
C11 P2 C17 106.4(2) . . ?
C17 P2 Pd1 106.86(15) . . ?
P2 O1 H1 99.0 . . ?
P1 O2 H1 97.9 . . ?
C21 O3 Pd1 88.9(3) . . ?
C21 O4 Pd1 89.7(3) . . ?
C2 C1 P1 122.3(4) . . ?
C6 C1 P1 119.4(4) . . ?
C6 C1 C2 118.2(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 P1 110.9(3) . . ?
C8 C7 C9 110.3(5) . . ?
C8 C7 C10 110.0(4) . . ?
C9 C7 P1 108.2(4) . . ?
C9 C7 C10 109.9(4) . . ?
C10 C7 P1 107.4(4) . . ?
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 . . ?
C12 C11 P2 118.6(4) . . ?
C12 C11 C16 119.6(5) . . ?
C16 C11 P2 121.8(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 P2 110.8(4) . . ?
C18 C17 C19 108.9(5) . . ?
C18 C17 C20 110.8(5) . . ?
C19 C17 P2 107.8(4) . . ?
C20 C17 P2 107.7(4) . . ?
C20 C17 C19 110.7(5) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 60.8(3) . . ?
O3 C21 C22 119.2(5) . . ?
O4 C21 Pd1 60.4(3) . . ?
O4 C21 O3 121.1(5) . . ?
O4 C21 C22 119.7(5) . . ?
C22 C21 Pd1 176.3(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 C27 119.6(5) . . ?
C27 C22 C21 121.0(5) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.5(5) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 Cl1 119.5(4) . . ?
C25 C26 C27 121.9(6) . . ?
C27 C26 Cl1 118.7(5) . . ?
C22 C27 C26 119.1(6) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
P3 Pd2 P4 91.00(5) . . ?
P3 Pd2 C48 133.47(12) . . ?
P4 Pd2 C48 135.48(13) . . ?
O7 Pd2 P3 103.38(11) . . ?
O7 Pd2 P4 165.62(10) . . ?
O7 Pd2 O8 60.37(15) . . ?
O7 Pd2 C48 30.16(15) . . ?
O8 Pd2 P3 163.70(10) . . ?
O8 Pd2 P4 105.25(11) . . ?
O8 Pd2 C48 30.25(15) . . ?
O5 P3 Pd2 119.53(16) . . ?
O5 P3 C28 106.2(2) . . ?
O5 P3 C34 105.5(2) . . ?
C28 P3 Pd2 109.16(14) . . ?
C28 P3 C34 106.1(2) . . ?
C34 P3 Pd2 109.52(16) . . ?
O6 P4 Pd2 119.52(16) . . ?
O6 P4 C38 106.0(2) . . ?
O6 P4 C44 106.0(2) . . ?
C38 P4 Pd2 108.66(14) . . ?
C38 P4 C44 106.9(2) . . ?
C44 P4 Pd2 109.12(16) . . ?
P3 O5 H5A 104.9 . . ?
P4 O6 H5A 104.5 . . ?
C48 O7 Pd2 90.3(3) . . ?
C48 O8 Pd2 89.0(3) . . ?
O7 C48 Pd2 59.5(3) . . ?
O7 C48 O8 120.2(5) . . ?
O7 C48 C49 120.0(5) . . ?
O8 C48 Pd2 60.8(3) . . ?
O8 C48 C49 119.9(5) . . ?
C49 C48 Pd2 177.6(4) . . ?
C29 C28 P3 119.0(4) . . ?
C33 C28 P3 122.5(3) . . ?
C33 C28 C29 118.4(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.0(5) . . ?
C32 C33 H33 119.5 . . ?
C35 C34 P3 112.1(4) . . ?
C35 C34 C36 111.2(5) . . ?
C35 C34 C37 109.8(5) . . ?
C36 C34 P3 106.5(4) . . ?
C37 C34 P3 107.9(4) . . ?
C37 C34 C36 109.3(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P4 118.3(4) . . ?
C43 C38 P4 123.0(3) . . ?
C43 C38 C39 118.7(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P4 111.4(4) . . ?
C45 C44 C46 110.4(5) . . ?
C46 C44 P4 107.5(4) . . ?
C47 C44 P4 107.1(4) . . ?
C47 C44 C45 109.9(5) . . ?
C47 C44 C46 110.5(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C49 C48 119.8(5) . . ?
C50 C49 C54 120.4(5) . . ?
C54 C49 C48 119.8(5) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(7) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(7) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(6) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 Cl2 119.4(5) . . ?
C52 C53 C54 120.8(6) . . ?
C54 C53 Cl2 119.7(5) . . ?
C49 C54 C53 118.9(6) . . ?
C49 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_av98
_database_code_depnum_ccdc_archive 'CCDC 1839614'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H34 O4 P2 Pd S'
_chemical_formula_sum            'C27 H34 O4 P2 Pd S'
_chemical_formula_weight         622.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c27 h34 o4 p2 Pd1 s1'
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'
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'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9564(3)
_cell_length_b                   12.8239(5)
_cell_length_c                   11.6231(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.421(3)
_cell_angle_gamma                90
_cell_volume                     1481.39(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15913
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4890
_cell_measurement_theta_min      3.4980
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34067
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.468
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  66.00   1.00   10.00    --   -7.63  57.00  90.00  102
  2  ω    -88.00  33.00   1.00   10.00    --   -7.63 -19.00 -90.00  121
  3  ω    -20.00  33.00   1.00   10.00    --   -7.63 -99.00-150.00   53
  4  ω    -20.00  49.00   1.00   10.00    --    8.25 -99.00 -90.00   69
  5  ω     -8.00  57.00   1.00   10.00    --    8.25-113.00 158.00   65
  6  ω    -16.00  83.00   1.00   10.00    --    8.25  38.00-120.00   99
  7  ω    -32.00  67.00   1.00   10.00    --   -7.63  38.00 -60.00   99
  8  ω    -20.00  33.00   1.00   10.00    --   -7.63 -99.00  30.00   53
  9  ω    -68.00  41.00   1.00   10.00    --    8.25 -77.00 -90.00  109
 10  ω    -20.00   5.00   1.00   10.00    --    8.25 -99.00   0.00   25
 11  ω    -20.00  49.00   1.00   10.00    --    8.25 -99.00  60.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082413000
_diffrn_orient_matrix_UB_12      -0.0498460000
_diffrn_orient_matrix_UB_13      -0.0259318000
_diffrn_orient_matrix_UB_21      0.0478007000
_diffrn_orient_matrix_UB_22      -0.0210794000
_diffrn_orient_matrix_UB_23      0.0413159000
_diffrn_orient_matrix_UB_31      -0.0523642000
_diffrn_orient_matrix_UB_32      -0.0114307000
_diffrn_orient_matrix_UB_33      0.0368303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                5826
_reflns_number_total             6575
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2353 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.064
_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)+(0.0307P)²+0.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0673
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(C25)
Uanis(S1) = Uanis(C28)
3. Others
 Fixed Sof: S1(0.5) S2(0.5) C22(0.5) H22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C25(0.5) H25(0.5) H26A(0.5) H26(0.5) H27(0.5) H27A(0.5) C28(0.5) H28(0.5)
 C29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26A), C26(H26),
 C27(H27), C27(H27A), C28(H28), C30(H30), C31(H31)
4.b 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), C20(H20A,H20B,H20C)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.90485(2) 0.59308(2) 0.15017(2) 0.04533(10) Uani 1 1 d . . . . .
S1 S 0.3337(9) 0.5944(14) -0.2562(5) 0.0622(8) Uani 0.5 1 d . . P A 1
S2 S 0.5096(12) 0.6490(11) -0.3821(10) 0.0798(16) Uani 0.5 1 d . . P A 2
P1 P 1.12802(9) 0.61263(11) 0.17203(8) 0.0505(3) Uani 1 1 d . . . . .
P2 P 0.88864(8) 0.58676(16) 0.34061(7) 0.0471(2) Uani 1 1 d . . . . .
O1 O 1.1982(2) 0.6099(6) 0.2937(2) 0.0738(14) Uani 1 1 d . . . . .
H1 H 1.141695 0.602393 0.341560 0.111 Uiso 1 1 calc GR . . . .
O2 O 1.0179(2) 0.5932(5) 0.41956(19) 0.0680(7) Uani 1 1 d . . . . .
O3 O 0.8558(4) 0.5927(6) -0.0353(2) 0.0883(10) Uani 1 1 d . . . . .
O4 O 0.6989(3) 0.5760(5) 0.0843(4) 0.0846(13) Uani 1 1 d . . . . .
C1 C 1.2070(4) 0.5095(4) 0.0954(4) 0.0537(10) Uani 1 1 d . . . . .
C2 C 1.3204(6) 0.4618(5) 0.1463(6) 0.0766(17) Uani 1 1 d . . . . .
H2 H 1.354219 0.483458 0.218658 0.092 Uiso 1 1 calc R . . . .
C3 C 1.3837(6) 0.3822(5) 0.0905(7) 0.0884(17) Uani 1 1 d . . . . .
H3 H 1.459131 0.350254 0.125862 0.106 Uiso 1 1 calc R . . . .
C4 C 1.3363(5) 0.3505(4) -0.0157(6) 0.0772(15) Uani 1 1 d . . . . .
H4 H 1.379859 0.297412 -0.053266 0.093 Uiso 1 1 calc R . . . .
C5 C 1.2262(6) 0.3960(5) -0.0667(5) 0.0747(14) Uani 1 1 d . . . . .
H5 H 1.194178 0.373642 -0.139311 0.090 Uiso 1 1 calc R . . . .
C6 C 1.1604(5) 0.4750(4) -0.0130(5) 0.0609(13) Uani 1 1 d . . . . .
H6 H 1.084486 0.505382 -0.049458 0.073 Uiso 1 1 calc R . . . .
C7 C 1.1787(5) 0.7385(4) 0.1089(5) 0.0680(14) Uani 1 1 d . . . . .
C8 C 1.3313(8) 0.7398(6) 0.1043(9) 0.121(3) Uani 1 1 d . . . . .
H8A H 1.371987 0.724060 0.179207 0.181 Uiso 1 1 calc GR . . . .
H8B H 1.359909 0.807644 0.080709 0.181 Uiso 1 1 calc GR . . . .
H8C H 1.358178 0.688606 0.049963 0.181 Uiso 1 1 calc GR . . . .
C9 C 1.1098(8) 0.7560(5) -0.0095(6) 0.094(2) Uani 1 1 d . . . . .
H9A H 1.127226 0.697796 -0.058315 0.141 Uiso 1 1 calc GR . . . .
H9B H 1.144037 0.818580 -0.042428 0.141 Uiso 1 1 calc GR . . . .
H9C H 1.014602 0.762795 -0.002637 0.141 Uiso 1 1 calc GR . . . .
C10 C 1.1336(6) 0.8236(5) 0.1906(5) 0.0877(17) Uani 1 1 d . . . . .
H10A H 1.038761 0.816935 0.199879 0.132 Uiso 1 1 calc GR . . . .
H10B H 1.151921 0.890880 0.159050 0.132 Uiso 1 1 calc GR . . . .
H10C H 1.181680 0.816164 0.264246 0.132 Uiso 1 1 calc GR . . . .
C11 C 0.7844(6) 0.6955(4) 0.3808(6) 0.0615(16) Uani 1 1 d . . . . .
C12 C 0.6658(7) 0.7214(6) 0.3193(6) 0.0746(19) Uani 1 1 d . . . . .
H12 H 0.636193 0.682424 0.255244 0.090 Uiso 1 1 calc R . . . .
C13 C 0.5917(6) 0.8058(5) 0.3537(6) 0.093(2) Uani 1 1 d . . . . .
H13 H 0.511828 0.823130 0.312595 0.112 Uiso 1 1 calc R . . . .
C14 C 0.6338(8) 0.8635(5) 0.4462(7) 0.105(2) Uani 1 1 d . . . . .
H14 H 0.583089 0.920454 0.467734 0.126 Uiso 1 1 calc R . . . .
C15 C 0.7485(8) 0.8392(6) 0.5075(8) 0.115(3) Uani 1 1 d . . . . .
H15 H 0.776373 0.879253 0.571235 0.137 Uiso 1 1 calc R . . . .
C16 C 0.8254(7) 0.7547(6) 0.4763(8) 0.093(2) Uani 1 1 d . . . . .
H16 H 0.904155 0.737909 0.519260 0.111 Uiso 1 1 calc R . . . .
C17 C 0.8047(6) 0.4647(4) 0.3776(6) 0.0625(15) Uani 1 1 d . . . . .
C18 C 0.8905(8) 0.3771(5) 0.3271(6) 0.109(2) Uani 1 1 d . . . . .
H18A H 0.872204 0.373582 0.245123 0.163 Uiso 1 1 calc GR . . . .
H18B H 0.868362 0.311531 0.361089 0.163 Uiso 1 1 calc GR . . . .
H18C H 0.984245 0.391718 0.343654 0.163 Uiso 1 1 calc GR . . . .
C19 C 0.8108(10) 0.4521(7) 0.5066(7) 0.109(3) Uani 1 1 d . . . . .
H19A H 0.899871 0.468219 0.537719 0.163 Uiso 1 1 calc GR . . . .
H19B H 0.789035 0.381440 0.525531 0.163 Uiso 1 1 calc GR . . . .
H19C H 0.747416 0.498519 0.538864 0.163 Uiso 1 1 calc GR . . . .
C20 C 0.6612(8) 0.4568(7) 0.3291(8) 0.100(3) Uani 1 1 d . . . . .
H20A H 0.608227 0.510488 0.361975 0.151 Uiso 1 1 calc GR . . . .
H20B H 0.625335 0.389761 0.347513 0.151 Uiso 1 1 calc GR . . . .
H20C H 0.658555 0.465156 0.246913 0.151 Uiso 1 1 calc GR . . . .
C21 C 0.7311(6) 0.5849(8) -0.0155(6) 0.093(2) Uani 1 1 d . . . . .
C22 C 0.6009(10) 0.5796(12) -0.0906(7) 0.046(2) Uani 0.5 1 d . . P A 1
H22 H 0.519997 0.558039 -0.062258 0.055 Uiso 0.5 1 calc R . P A 1
C23 C 0.6112(10) 0.6082(10) -0.2002(7) 0.046(2) Uani 0.5 1 d . . P A 1
H23 H 0.697124 0.623390 -0.222654 0.055 Uiso 0.5 1 calc R . P A 1
C24 C 0.5021(11) 0.6180(12) -0.2877(8) 0.041(3) Uani 0.5 1 d . . P A 1
C25 C 0.525(5) 0.651(4) -0.396(4) 0.0798(16) Uani 0.5 1 d . . P A 1
H25 H 0.604651 0.670396 -0.426993 0.096 Uiso 0.5 1 calc R . P A 1
C26 C 0.3730(6) 0.6474(5) -0.4546(5) 0.0771(15) Uani 1 1 d . . . . .
H26A H 0.361525 0.663819 -0.532493 0.092 Uiso 0.5 1 calc R . P A 2
H26 H 0.355131 0.664461 -0.531756 0.092 Uiso 0.5 1 calc R . P A 1
C27 C 0.2758(5) 0.6192(4) -0.3883(5) 0.0764(18) Uani 1 1 d . . . . .
H27 H 0.185608 0.614049 -0.413605 0.092 Uiso 0.5 1 calc R . P A 1
H27A H 0.185300 0.615762 -0.413060 0.092 Uiso 0.5 1 calc R . P A 2
C28 C 0.327(4) 0.595(6) -0.274(2) 0.0622(8) Uani 0.5 1 d . . P A 2
H28 H 0.271373 0.570280 -0.218596 0.075 Uiso 0.5 1 calc R . P A 2
C29 C 0.4572(10) 0.6085(13) -0.2524(9) 0.045(3) Uani 0.5 1 d . . P A 2
C30 C 0.5461(9) 0.5923(14) -0.1489(10) 0.0568(19) Uani 0.5 1 d . . P A 2
H30 H 0.505847 0.573286 -0.081805 0.068 Uiso 0.5 1 calc R . P A 2
C31 C 0.6728(10) 0.6019(14) -0.1426(10) 0.063(3) Uani 0.5 1 d . . P A 2
H31 H 0.724297 0.616924 -0.204653 0.076 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2355(9) . ?
Pd1 P2 2.2305(8) . ?
Pd1 O3 2.182(2) . ?
Pd1 O4 2.157(3) . ?
Pd1 C21 2.512(4) . ?
P1 O1 1.540(3) . ?
P1 C1 1.801(5) . ?
P1 C7 1.856(5) . ?
P2 O2 1.537(2) . ?
P2 C11 1.816(6) . ?
P2 C17 1.837(6) . ?
O1 H1 0.8200 . ?
O3 C21 1.280(7) . ?
O4 C21 1.227(7) . ?
C1 C2 1.385(8) . ?
C1 C6 1.389(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.347(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.524(9) . ?
C7 C9 1.517(8) . ?
C7 C10 1.531(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.384(9) . ?
C11 C16 1.386(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.549(9) . ?
C17 C19 1.506(11) . ?
C17 C20 1.508(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.521(10) . ?
C21 C31 1.570(12) . ?
C26 H26A 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.323(8) . ?
C27 H27 0.9300 . ?
C27 H27A 0.9300 . ?
C27 C28 1.43(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 C21 136.5(2) . . ?
P2 Pd1 P1 91.24(3) . . ?
P2 Pd1 C21 132.2(2) . . ?
O3 Pd1 P1 105.94(12) . . ?
O3 Pd1 P2 162.82(12) . . ?
O3 Pd1 C21 30.63(19) . . ?
O4 Pd1 P1 165.76(12) . . ?
O4 Pd1 P2 103.00(12) . . ?
O4 Pd1 O3 59.82(15) . . ?
O4 Pd1 C21 29.22(19) . . ?
O1 P1 Pd1 119.69(12) . . ?
O1 P1 C1 104.5(3) . . ?
O1 P1 C7 105.3(3) . . ?
C1 P1 Pd1 108.79(15) . . ?
C1 P1 C7 107.8(2) . . ?
C7 P1 Pd1 110.15(19) . . ?
O2 P2 Pd1 118.87(10) . . ?
O2 P2 C11 106.0(3) . . ?
O2 P2 C17 106.4(3) . . ?
C11 P2 Pd1 107.7(2) . . ?
C11 P2 C17 108.6(2) . . ?
C17 P2 Pd1 108.9(2) . . ?
P1 O1 H1 109.5 . . ?
C21 O3 Pd1 89.1(3) . . ?
C21 O4 Pd1 91.7(3) . . ?
C2 C1 P1 118.9(4) . . ?
C2 C1 C6 117.7(5) . . ?
C6 C1 P1 123.4(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 108.6(5) . . ?
C8 C7 C10 110.1(5) . . ?
C9 C7 P1 111.6(4) . . ?
C9 C7 C8 111.4(6) . . ?
C9 C7 C10 108.9(5) . . ?
C10 C7 P1 106.1(4) . . ?
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 . . ?
C12 C11 P2 122.4(5) . . ?
C12 C11 C16 118.9(7) . . ?
C16 C11 P2 118.8(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.8(8) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P2 105.1(4) . . ?
C19 C17 P2 109.4(5) . . ?
C19 C17 C18 108.0(5) . . ?
C19 C17 C20 110.3(6) . . ?
C20 C17 P2 113.8(4) . . ?
C20 C17 C18 110.0(6) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 60.3(2) . . ?
O3 C21 C22 134.7(7) . . ?
O3 C21 C31 97.3(7) . . ?
O4 C21 Pd1 59.1(2) . . ?
O4 C21 O3 119.3(4) . . ?
O4 C21 C22 106.0(7) . . ?
O4 C21 C31 143.1(7) . . ?
C27 C26 S2 109.5(6) . . ?
C27 C26 C25 117.2(19) . . ?
C27 C26 H26A 125.2 . . ?
C27 C26 H26 121.4 . . ?
C26 C27 S1 111.7(5) . . ?
C26 C27 H27 124.2 . . ?
C26 C27 H27A 124.2 . . ?
C26 C27 C28 111.6(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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_av76
_database_code_depnum_ccdc_archive 'CCDC 1836985'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 N O6 P2 Pd'
_chemical_formula_sum            'C34 H47 N O6 P2 Pd'
_chemical_formula_weight         734.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c34 h47 n1 o6 p2 Pd1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.18015(16)
_cell_length_b                   10.09118(9)
_cell_length_c                   45.8101(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3781.50(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44721
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.6440
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            140582
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6095
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  64.00   0.30    8.00    --   17.10 -38.00 150.00  460
  2  ω    -20.00  67.00   0.30    8.00    --   17.10 -99.00 -90.00  290
  3  ω    -83.00  61.00   0.30    8.00    --   17.10 -77.00   0.00  480
  4  ω    -26.00 116.20   0.30    8.00    --   17.10  77.00-150.00  474
  5  ω     35.00 117.20   0.30    8.00    --   17.10 178.00-180.00  274
  6  ω    -26.00 116.20   0.30    8.00    --   17.10  77.00  60.00  474
  7  ω    -25.00 108.20   0.30    8.00    --   17.10  57.00 -90.00  444
  8  ω     34.00  82.00   0.30    8.00    --  -16.40-178.00 120.00  160
  9  ω   -116.00 -56.00   0.30    8.00    --  -16.40 178.00   0.00  200
 10  ω    -20.00  34.00   0.30    8.00    --  -16.40 -99.00 -90.00  180
 11  ω    -20.00  34.00   0.30    8.00    --  -16.40 -99.00  60.00  180
 12  ω    -25.00 108.20   0.30    8.00    --   17.10  57.00  30.00  444
 13  ω    -20.00  67.00   0.30    8.00    --   17.10 -99.00 -60.00  290
 14  ω     35.00  84.20   0.30    8.00    --  -16.40 178.00   0.00  164
 15  ω    -20.00  34.00   0.30    8.00    --  -16.40 -99.00-150.00  180
 16  ω     35.00 117.20   0.30    8.00    --   17.10 178.00-120.00  274
 17  ω    -25.00 108.20   0.30    8.00    --   17.10  57.00 -30.00  444
 18  ω    -29.00 107.20   0.30    8.00    --   17.10  38.00-180.00  454
 19  ω    -77.00 110.20   0.30    8.00    --   17.10  19.00  60.00  624
 20  ω    -83.00  41.20   0.30    8.00    --   17.10   0.00-180.00  414
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0037502000
_diffrn_orient_matrix_UB_12      0.0589250000
_diffrn_orient_matrix_UB_13      -0.0084180000
_diffrn_orient_matrix_UB_21      -0.0644565000
_diffrn_orient_matrix_UB_22      0.0273643000
_diffrn_orient_matrix_UB_23      0.0084055000
_diffrn_orient_matrix_UB_31      0.0578636000
_diffrn_orient_matrix_UB_32      0.0268441000
_diffrn_orient_matrix_UB_33      0.0099111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                6430
_reflns_number_total             8445
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8445
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.8895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.03(4)
 -0.03(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O2(H1)
4.b Ternary CH refined with riding coordinates:
 C22(H22)
4.c Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
4.d Aromatic/amide H refined with riding coordinates:
 N1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
  C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
4.e 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), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.40337(7) 0.64410(4) 0.40312(2) 0.08284(17) Uani 1 1 d . U . . .
P1 P 0.4378(3) 0.86231(13) 0.40823(3) 0.0931(5) Uani 1 1 d . U . . .
P2 P 0.3840(3) 0.61947(12) 0.45146(3) 0.0943(6) Uani 1 1 d . U . . .
O1 O 0.4162(9) 0.9265(4) 0.43827(8) 0.1243(19) Uani 1 1 d . U . . .
O2 O 0.3957(8) 0.7429(3) 0.47138(7) 0.1139(16) Uani 1 1 d . U . . .
H1 H 0.405076 0.838118 0.456923 0.171 Uiso 1 1 d R . . . .
O3 O 0.4132(6) 0.6080(3) 0.35558(6) 0.0758(10) Uani 1 1 d . U . . .
O4 O 0.3870(8) 0.4427(3) 0.38662(7) 0.0974(14) Uani 1 1 d . U . . .
O5 O 0.3162(10) 0.2639(5) 0.28558(9) 0.142(3) Uani 1 1 d . U . . .
O6 O 0.3398(8) 0.4583(5) 0.26194(8) 0.1134(18) Uani 1 1 d . U . . .
N1 N 0.3998(8) 0.4486(4) 0.30841(8) 0.0794(13) Uani 1 1 d . U . . .
H1A H 0.422803 0.531350 0.306518 0.095 Uiso 1 1 calc R . . . .
C1 C 0.3006(10) 0.9499(6) 0.38411(13) 0.0911(15) Uani 1 1 d . U . . .
C2 C 0.2315(11) 1.0679(6) 0.39429(17) 0.106(2) Uani 1 1 d . U . . .
H2 H 0.252709 1.098042 0.413105 0.127 Uiso 1 1 calc R . . . .
C3 C 0.1317(11) 1.1382(8) 0.37585(19) 0.119(2) Uani 1 1 d . U . . .
H3 H 0.083431 1.215528 0.382750 0.143 Uiso 1 1 calc R . . . .
C4 C 0.1005(11) 1.1005(8) 0.3483(2) 0.118(2) Uani 1 1 d . U . . .
H4 H 0.033408 1.151399 0.336388 0.142 Uiso 1 1 calc R . . . .
C5 C 0.1703(12) 0.9842(8) 0.33803(19) 0.124(3) Uani 1 1 d . U . . .
H5 H 0.150994 0.957327 0.318921 0.149 Uiso 1 1 calc R . . . .
C6 C 0.2680(11) 0.9084(7) 0.35592(15) 0.106(2) Uani 1 1 d . U . . .
H6 H 0.312039 0.829291 0.349068 0.127 Uiso 1 1 calc R . . . .
C7 C 0.6494(11) 0.9029(6) 0.39630(14) 0.1045(15) Uani 1 1 d . U . . .
C8 C 0.6679(14) 1.0529(7) 0.3989(3) 0.165(4) Uani 1 1 d . U . . .
H8A H 0.590824 1.095757 0.386275 0.247 Uiso 1 1 calc GR . . . .
H8B H 0.776883 1.078030 0.393487 0.247 Uiso 1 1 calc GR . . . .
H8C H 0.647653 1.079302 0.418755 0.247 Uiso 1 1 calc GR . . . .
C9 C 0.6802(12) 0.8584(11) 0.36514(16) 0.142(3) Uani 1 1 d . U . . .
H9A H 0.666095 0.764161 0.363802 0.213 Uiso 1 1 calc GR . . . .
H9B H 0.789864 0.881221 0.359596 0.213 Uiso 1 1 calc GR . . . .
H9C H 0.604312 0.901663 0.352316 0.213 Uiso 1 1 calc GR . . . .
C10 C 0.7643(14) 0.8327(11) 0.4171(2) 0.160(3) Uani 1 1 d . U . . .
H10A H 0.740624 0.859286 0.436733 0.239 Uiso 1 1 calc GR . . . .
H10B H 0.875175 0.855575 0.412379 0.239 Uiso 1 1 calc GR . . . .
H10C H 0.750099 0.738597 0.415253 0.239 Uiso 1 1 calc GR . . . .
C11 C 0.5395(11) 0.5071(5) 0.46444(11) 0.0938(16) Uani 1 1 d . U . . .
C12 C 0.5872(12) 0.3956(6) 0.44869(13) 0.106(2) Uani 1 1 d . U . . .
H12 H 0.543086 0.379923 0.430301 0.127 Uiso 1 1 calc R . . . .
C13 C 0.6987(13) 0.3092(7) 0.46019(16) 0.119(3) Uani 1 1 d . U . . .
H13 H 0.730493 0.235777 0.449328 0.143 Uiso 1 1 calc R . . . .
C14 C 0.7652(12) 0.3287(7) 0.48765(15) 0.115(2) Uani 1 1 d . U . . .
H14 H 0.839776 0.268648 0.495401 0.138 Uiso 1 1 calc R . . . .
C15 C 0.7182(12) 0.4390(7) 0.50320(14) 0.113(2) Uani 1 1 d . U . . .
H15 H 0.761449 0.453615 0.521696 0.135 Uiso 1 1 calc R . . . .
C16 C 0.6088(12) 0.5274(6) 0.49178(12) 0.104(2) Uani 1 1 d . U . . .
H16 H 0.580406 0.602303 0.502471 0.125 Uiso 1 1 calc R . . . .
C17 C 0.1872(12) 0.5413(6) 0.46035(13) 0.1055(15) Uani 1 1 d . U . . .
C18 C 0.1703(12) 0.4025(7) 0.44599(14) 0.117(3) Uani 1 1 d . U . . .
H18A H 0.192557 0.409330 0.425464 0.175 Uiso 1 1 calc GR . . . .
H18B H 0.061159 0.370008 0.448821 0.175 Uiso 1 1 calc GR . . . .
H18C H 0.246769 0.342432 0.454793 0.175 Uiso 1 1 calc GR . . . .
C19 C 0.1747(12) 0.5274(7) 0.49395(13) 0.119(3) Uani 1 1 d . U . . .
H19A H 0.264262 0.474792 0.500980 0.178 Uiso 1 1 calc GR . . . .
H19B H 0.073380 0.485016 0.498926 0.178 Uiso 1 1 calc GR . . . .
H19C H 0.178768 0.613590 0.502767 0.178 Uiso 1 1 calc GR . . . .
C20 C 0.0496(12) 0.6332(9) 0.44979(16) 0.134(2) Uani 1 1 d . U . . .
H20A H 0.065333 0.720185 0.457770 0.201 Uiso 1 1 calc GR . . . .
H20B H -0.053963 0.598829 0.456137 0.201 Uiso 1 1 calc GR . . . .
H20C H 0.051296 0.637833 0.428861 0.201 Uiso 1 1 calc GR . . . .
C21 C 0.4051(10) 0.4855(5) 0.36063(10) 0.0780(15) Uani 1 1 d . U . . .
C22 C 0.4178(11) 0.3854(5) 0.33651(10) 0.0900(15) Uani 1 1 d . U . . .
H22 H 0.326685 0.323232 0.338790 0.108 Uiso 1 1 calc R . . . .
C23 C 0.5742(13) 0.3074(7) 0.33965(13) 0.1198(19) Uani 1 1 d . U . . .
H23A H 0.577648 0.240291 0.324492 0.144 Uiso 1 1 calc R . . . .
H23B H 0.572919 0.262044 0.358321 0.144 Uiso 1 1 calc R . . . .
C24 C 0.7278(13) 0.3901(8) 0.33775(17) 0.116(2) Uani 1 1 d . U . . .
C25 C 0.8029(16) 0.4415(12) 0.3624(2) 0.153(3) Uani 1 1 d . U . . .
H25 H 0.762179 0.419843 0.380781 0.183 Uiso 1 1 calc R . . . .
C26 C 0.9362(18) 0.5237(14) 0.3603(3) 0.181(4) Uani 1 1 d . U . . .
H26 H 0.982132 0.559212 0.377181 0.217 Uiso 1 1 calc R . . . .
C27 C 1.0028(17) 0.5543(16) 0.3333(3) 0.185(4) Uani 1 1 d . U . . .
H27 H 1.093200 0.609795 0.331978 0.222 Uiso 1 1 calc R . . . .
C28 C 0.9356(17) 0.5030(13) 0.3092(3) 0.166(4) Uani 1 1 d . U . . .
H28 H 0.980503 0.522362 0.291060 0.199 Uiso 1 1 calc R . . . .
C29 C 0.7991(14) 0.4209(11) 0.3110(2) 0.138(3) Uani 1 1 d . U . . .
H29 H 0.754591 0.385933 0.293999 0.165 Uiso 1 1 calc R . . . .
C30 C 0.3472(10) 0.3790(6) 0.28512(11) 0.098(2) Uani 1 1 d . U . . .
C31 C 0.3027(16) 0.4045(9) 0.23270(14) 0.143(3) Uani 1 1 d . U . . .
C32 C 0.305(2) 0.5292(10) 0.21450(17) 0.196(5) Uani 1 1 d . U . . .
H32A H 0.226151 0.590689 0.221914 0.294 Uiso 1 1 calc GR . . . .
H32B H 0.279795 0.507788 0.194604 0.294 Uiso 1 1 calc GR . . . .
H32C H 0.412287 0.568415 0.215412 0.294 Uiso 1 1 calc GR . . . .
C33 C 0.1336(18) 0.3458(13) 0.2328(2) 0.210(5) Uani 1 1 d . U . . .
H33A H 0.132710 0.267173 0.244531 0.315 Uiso 1 1 calc GR . . . .
H33B H 0.102451 0.323897 0.213134 0.315 Uiso 1 1 calc GR . . . .
H33C H 0.057787 0.409054 0.240622 0.315 Uiso 1 1 calc GR . . . .
C34 C 0.432(2) 0.3034(12) 0.22448(18) 0.212(5) Uani 1 1 d . U . . .
H34A H 0.537001 0.332578 0.231487 0.318 Uiso 1 1 calc GR . . . .
H34B H 0.436235 0.294302 0.203626 0.318 Uiso 1 1 calc GR . . . .
H34C H 0.406024 0.219413 0.233119 0.318 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 P1 2.2322(14) . ?
Pd1 P2 2.2338(12) . ?
Pd1 O3 2.210(3) . ?
Pd1 O4 2.172(3) . ?
Pd1 C21 2.520(5) . ?
P1 O1 1.531(4) . ?
P1 C1 1.806(7) . ?
P1 C7 1.861(9) . ?
P2 O2 1.547(4) . ?
P2 C11 1.805(8) . ?
P2 C17 1.838(9) . ?
O1 H1 1.2387 . ?
O2 H1 1.1699 . ?
O3 C21 1.259(6) . ?
O4 C21 1.275(5) . ?
O5 C30 1.189(7) . ?
O6 C30 1.331(7) . ?
O6 C31 1.477(7) . ?
N1 H1A 0.8600 . ?
N1 C22 1.444(6) . ?
N1 C30 1.348(7) . ?
C1 C2 1.398(9) . ?
C1 C6 1.384(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.341(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.526(10) . ?
C7 C9 1.517(10) . ?
C7 C10 1.514(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.392(8) . ?
C11 C16 1.390(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.554(9) . ?
C17 C19 1.549(8) . ?
C17 C20 1.536(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.500(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.510(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.511(13) . ?
C24 C25 1.388(12) . ?
C24 C29 1.391(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.337(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.393(16) . ?
C29 H29 0.9300 . ?
C31 C32 1.510(11) . ?
C31 C33 1.505(15) . ?
C31 C34 1.519(17) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 90.85(5) . . ?
P1 Pd1 C21 134.96(11) . . ?
P2 Pd1 C21 134.07(11) . . ?
O3 Pd1 P1 105.16(9) . . ?
O3 Pd1 P2 163.99(8) . . ?
O3 Pd1 C21 29.96(13) . . ?
O4 Pd1 P1 165.24(10) . . ?
O4 Pd1 P2 103.69(9) . . ?
O4 Pd1 O3 60.31(11) . . ?
O4 Pd1 C21 30.39(13) . . ?
O1 P1 Pd1 119.81(16) . . ?
O1 P1 C1 105.7(3) . . ?
O1 P1 C7 106.1(4) . . ?
C1 P1 Pd1 109.9(2) . . ?
C1 P1 C7 106.9(3) . . ?
C7 P1 Pd1 107.7(2) . . ?
O2 P2 Pd1 119.40(15) . . ?
O2 P2 C11 105.5(3) . . ?
O2 P2 C17 105.6(3) . . ?
C11 P2 Pd1 110.3(2) . . ?
C11 P2 C17 105.9(3) . . ?
C17 P2 Pd1 109.3(2) . . ?
P1 O1 H1 108.9 . . ?
P2 O2 H1 109.4 . . ?
C21 O3 Pd1 88.8(3) . . ?
C21 O4 Pd1 90.1(3) . . ?
C30 O6 C31 120.8(5) . . ?
C22 N1 H1A 119.7 . . ?
C30 N1 H1A 119.7 . . ?
C30 N1 C22 120.5(4) . . ?
C2 C1 P1 117.6(5) . . ?
C6 C1 P1 122.8(5) . . ?
C6 C1 C2 119.5(7) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(9) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(8) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 106.7(7) . . ?
C9 C7 P1 111.5(5) . . ?
C9 C7 C8 110.6(7) . . ?
C10 C7 P1 106.9(6) . . ?
C10 C7 C8 110.7(7) . . ?
C10 C7 C9 110.4(8) . . ?
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 . . ?
C12 C11 P2 122.3(5) . . ?
C16 C11 P2 119.4(5) . . ?
C16 C11 C12 118.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(8) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 P2 111.8(6) . . ?
C19 C17 P2 108.5(6) . . ?
C19 C17 C18 109.5(5) . . ?
C20 C17 P2 108.2(5) . . ?
C20 C17 C18 110.2(7) . . ?
C20 C17 C19 108.6(6) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 Pd1 61.2(2) . . ?
O3 C21 O4 120.6(4) . . ?
O3 C21 C22 121.5(4) . . ?
O4 C21 Pd1 59.5(2) . . ?
O4 C21 C22 117.9(4) . . ?
C22 C21 Pd1 175.3(5) . . ?
N1 C22 C21 110.6(4) . . ?
N1 C22 H22 107.5 . . ?
N1 C22 C23 113.7(6) . . ?
C21 C22 H22 107.5 . . ?
C21 C22 C23 109.9(6) . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.3(5) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C25 C24 C23 121.8(10) . . ?
C25 C24 C29 116.7(12) . . ?
C29 C24 C23 121.5(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(13) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(13) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(16) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(15) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 121.4(11) . . ?
C24 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
O5 C30 O6 126.3(5) . . ?
O5 C30 N1 124.3(5) . . ?
O6 C30 N1 109.4(5) . . ?
O6 C31 C32 101.0(6) . . ?
O6 C31 C33 109.4(8) . . ?
O6 C31 C34 109.2(8) . . ?
C32 C31 C34 114.4(10) . . ?
C33 C31 C32 110.0(11) . . ?
C33 C31 C34 112.2(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.814
_oxdiff_exptl_absorpt_empirical_full_min 0.579
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.03(4)
2 -0.03(4)

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

data_av89
_database_code_depnum_ccdc_archive 'CCDC 1836988'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3461 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H38 O4 P2 Pd)'
_chemical_formula_sum            'C74 H76 O8 P4 Pd2'
_chemical_formula_weight         1430.02
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.04830(10)
_cell_length_b                   41.2069(4)
_cell_length_c                   22.6837(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4520(10)
_cell_angle_gamma                90
_cell_volume                     14702.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    118950
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.1300
_cell_measurement_theta_min      3.7380
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.18b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            323834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.188
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00 -60.00   99
  2  ω    -98.00  23.00   1.00    1.00    --  -17.78 -19.00  90.00  121
  3  ω   -105.00 -34.00   1.00    1.00    --  -17.78 178.00 -30.00   71
  4  ω   -107.00 -35.00   1.00    1.00    --  -17.78-178.00 120.00   72
  5  ω    -56.00  42.00   1.00    1.00    --   17.78 -38.00  60.00   98
  6  ω     57.00 107.00   1.00    1.00    --   17.78 178.00  30.00   50
  7  ω     55.00 105.00   1.00    1.00    --   17.78-178.00  60.00   50
  8  ω    -10.00  91.00   1.00    1.00    --   17.78  57.00 -90.00  101
  9  ω     49.00 178.00   1.00   10.00    --  101.41  15.00-180.00  129
 10  ω     28.00 121.00   1.00   10.00    --  101.41-125.00   0.00   93
 11  ω     28.00 127.00   1.00   10.00    --  101.41 -45.00 150.00   99
 12  ω     76.00 174.00   1.00   10.00    --  101.41  45.00-150.00   98
 13  ω     25.00 134.00   1.00   10.00    --  101.41 -77.00 150.00  109
 14  ω     25.00 130.00   1.00   10.00    --  101.41 -30.00   0.00  105
 15  ω     69.00 178.00   1.00   10.00    --  101.41  77.00 120.00  109
 16  ω     19.00 109.00   1.00   10.00    --  101.41 -94.00-180.00   90
 17  ω     94.00 175.00   1.00   10.00    --  101.41 125.00  60.00   81
 18  ω     29.00 130.00   1.00   10.00    --  101.41 -61.00  60.00  101
 19  ω     19.00 109.00   1.00   10.00    --  101.41 -94.00  60.00   90
 20  ω     94.00 175.00   1.00   10.00    --  101.41 125.00 120.00   81
 21  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00  30.00   99
 22  ω    -94.00  15.00   1.00    1.00    --  -17.78 -77.00  30.00  109
 23  ω    -94.00  15.00   1.00    1.00    --  -17.78 -77.00 -60.00  109
 24  ω    -94.00  15.00   1.00    1.00    --  -17.78 -77.00-120.00  109
 25  ω    -91.00  10.00   1.00    1.00    --  -17.78 -57.00  30.00  101
 26  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00 150.00   58
 27  ω     49.00 178.00   1.00   10.00    --  101.41  15.00  30.00  129
 28  ω     69.00 178.00   1.00   10.00    --  101.41  77.00 150.00  109
 29  ω     72.00 174.00   1.00   10.00    --  101.41  61.00 -60.00  102
 30  ω     72.00 174.00   1.00   10.00    --  101.41  61.00  30.00  102
 31  ω     72.00 174.00   1.00   10.00    --  101.41  61.00-120.00  102
 32  ω     72.00 174.00   1.00   10.00    --  101.41  61.00  60.00  102
 33  ω     72.00 174.00   1.00   10.00    --  101.41  61.00  90.00  102
 34  ω     72.00 174.00   1.00   10.00    --  101.41  61.00   0.00  102
 35  ω     72.00 174.00   1.00   10.00    --  101.41  61.00-150.00  102
 36  ω     72.00 174.00   1.00   10.00    --  101.41  61.00 -30.00  102
 37  ω     72.00 174.00   1.00   10.00    --  101.41  61.00 120.00  102
 38  ω     72.00 174.00   1.00   10.00    --  101.41  61.00 -90.00  102
 39  ω    -91.00  10.00   1.00    1.00    --  -17.78 -57.00-120.00  101
 40  ω    -98.00  23.00   1.00    1.00    --  -17.78 -19.00  30.00  121
 41  ω    -91.00  10.00   1.00    1.00    --  -17.78 -57.00  90.00  101
 42  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00  60.00   58
 43  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00 -30.00   58
 44  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00-150.00   58
 45  ω     72.00 174.00   1.00   10.00    --  101.41  61.00-180.00  102
 46  ω     69.00 178.00   1.00   10.00    --  101.41  77.00 -90.00  109
 47  ω     69.00 178.00   1.00   10.00    --  101.41  77.00-120.00  109
 48  ω     76.00 174.00   1.00   10.00    --  101.41  45.00  60.00   98
 49  ω     72.00 174.00   1.00   10.00    --  101.41  61.00 150.00  102
 50  ω     69.00 178.00   1.00   10.00    --  101.41  77.00  60.00  109
 51  ω     69.00 178.00   1.00   10.00    --  101.41  77.00-150.00  109
 52  ω     69.00 178.00   1.00   10.00    --  101.41  77.00 -60.00  109
 53  ω     69.00 178.00   1.00   10.00    --  101.41  77.00  90.00  109
 54  ω     69.00 178.00   1.00   10.00    --  101.41  77.00 -30.00  109
 55  ω     69.00 178.00   1.00   10.00    --  101.41  77.00-180.00  109
 56  ω     69.00 178.00   1.00   10.00    --  101.41  77.00   0.00  109
 57  ω    -98.00  23.00   1.00    1.00    --  -17.78 -19.00 -60.00  121
 58  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00   0.00   99
 59  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00 -90.00   99
 60  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00 120.00   99
 61  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00 -90.00   58
 62  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00 120.00   58
 63  ω     69.00 178.00   1.00   10.00    --  101.41  77.00  30.00  109
 64  ω     76.00 174.00   1.00   10.00    --  101.41  45.00 150.00   98
 65  ω     76.00 174.00   1.00   10.00    --  101.41  45.00   0.00   98
 66  ω     76.00 174.00   1.00   10.00    --  101.41  45.00 -30.00   98
 67  ω     76.00 174.00   1.00   10.00    --  101.41  45.00 -90.00   98
 68  ω     76.00 174.00   1.00   10.00    --  101.41  45.00-180.00   98
 69  ω     76.00 174.00   1.00   10.00    --  101.41  45.00 -60.00   98
 70  ω     76.00 174.00   1.00   10.00    --  101.41  45.00  30.00   98
 71  ω     76.00 174.00   1.00   10.00    --  101.41  45.00 120.00   98
 72  ω     76.00 174.00   1.00   10.00    --  101.41  45.00  90.00   98
 73  ω     73.00 178.00   1.00   10.00    --  101.41  30.00-150.00  105
 74  ω     76.00 174.00   1.00   10.00    --  101.41  45.00-120.00   98
 75  ω    -92.00   7.00   1.00    1.00    --  -17.78 -38.00  60.00   99
 76  ω    -98.00  23.00   1.00    1.00    --  -17.78 -19.00  60.00  121
 77  ω    -94.00  15.00   1.00    1.00    --  -17.78 -77.00 -30.00  109
 78  ω      1.00  59.00   1.00    1.00    --   17.78 -99.00   0.00   58
 79  ω    -70.00 106.00   1.00    1.00    --   17.78   0.00-180.00  176
 80  ω     -7.00  92.00   1.00    1.00    --   17.78  38.00-150.00   99
 81  ω     73.00 158.00   1.00   10.00    --  101.41  30.00-120.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0099969000
_diffrn_orient_matrix_UB_12      0.0345744000
_diffrn_orient_matrix_UB_13      -0.0263428000
_diffrn_orient_matrix_UB_21      0.0968857000
_diffrn_orient_matrix_UB_22      0.0020424000
_diffrn_orient_matrix_UB_23      0.0042232000
_diffrn_orient_matrix_UB_31      -0.0106021000
_diffrn_orient_matrix_UB_32      -0.0140858000
_diffrn_orient_matrix_UB_33      -0.0639440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                24073
_reflns_number_total             28232
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.18b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         8.041
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 
;
 Flack x determined using 10401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1561
_refine_ls_number_reflns         28232
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1609P)²+23.9672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2362
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C117 \\sim C118: within 1.7A with sigma of 0.005 and sigma for terminal atoms
of 0.01
C96 \\sim C95: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C94 \\sim C95: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
P8 \\sim C145: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002
C139 \\sim C144: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C139 \\sim C140: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
C132 \\sim C133: within 1.7A with sigma of 0.001 and sigma for terminal atoms
of 0.002
3. Rigid body (RIGU) restrains
 C139, C144, C140, C141, C142, C143
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O2(H1), O5(H5), O9(H9A), O14(H13A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C40(H40), C41(H41), C43(H43), C44(H44),
 C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C70(H70), C69(H69), C68(H68), C67(H67), C66(H66),
 C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C87(H87),
  C88(H88), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C103(H103),
 C104(H104), C105(H105), C106(H106), C107(H107), C114(H114), C115(H115),
 C117(H117), C118(H118), C120(H120), C121(H121), C122(H122), C124(H124),
 C125(H125), C134(H134), C133(H133), C132(H132), C131(H131), C130(H130),
 C140(H140), C141(H141), C142(H142), C143(H143), C144(H144)
4.c Fitted hexagon refined as free rotating group:
 C65(C70,C69,C68,C67,C66), C129(C134,C133,C132,C131,C130)
4.d Idealised Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,H10E,
 H10F), C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C111(H11D,H11E,H11F),
 C136(H13B,H13C,H13D), C137(H13E,H13F,H13G), C138(H13H,H13I,H13J), C146(H14A,
 H14B,H14C), C147(H14D,H14E,H14F), C148(H14G,H14H,H14I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45986(6) 0.40760(2) 0.21032(3) 0.0569(2) Uani 1 1 d . . . . .
P1 P 0.4924(2) 0.41238(7) 0.31096(13) 0.0578(7) Uani 1 1 d . . . . .
P2 P 0.4702(3) 0.46109(8) 0.19966(18) 0.0779(11) Uani 1 1 d . . . . .
O1 O 0.5164(9) 0.4458(2) 0.3387(4) 0.092(4) Uani 1 1 d . . . . .
O2 O 0.4914(12) 0.4829(2) 0.2553(5) 0.120(6) Uani 1 1 d . . . . .
H1 H 0.506377 0.467017 0.297813 0.180 Uiso 1 1 d R . . . .
O3 O 0.4380(7) 0.3562(2) 0.1948(4) 0.066(2) Uani 1 1 d . . . . .
O4 O 0.4321(7) 0.3892(2) 0.1186(4) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.4272(7) 0.3606(2) 0.1382(4) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.4130(6) 0.3317(2) 0.0975(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.4172(8) 0.3017(3) 0.1253(5) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.424680 0.300784 0.166991 0.068 Uiso 1 1 calc R . . . .
C4 C 0.4105(9) 0.2732(3) 0.0929(6) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.416853 0.253427 0.113002 0.075 Uiso 1 1 calc R . . . .
C5 C 0.3941(7) 0.2739(3) 0.0297(5) 0.055(2) Uani 1 1 d . . . . .
C6 C 0.3862(10) 0.2445(3) -0.0062(7) 0.077(4) Uani 1 1 d . . . . .
H6 H 0.388067 0.224607 0.013504 0.092 Uiso 1 1 calc R . . . .
C7 C 0.3771(10) 0.2445(3) -0.0614(9) 0.089(5) Uani 1 1 d . . . . .
H7 H 0.374835 0.224792 -0.081554 0.107 Uiso 1 1 calc R . . . .
C8 C 0.3698(7) 0.2747(3) -0.0962(6) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.3601(9) 0.2760(5) -0.1587(8) 0.087(5) Uani 1 1 d . . . . .
H9 H 0.355627 0.256762 -0.180620 0.105 Uiso 1 1 calc R . . . .
C10 C 0.3571(10) 0.3053(5) -0.1885(7) 0.096(6) Uani 1 1 d . . . . .
H10 H 0.352272 0.305340 -0.229989 0.115 Uiso 1 1 calc R . . . .
C11 C 0.3610(9) 0.3346(5) -0.1582(6) 0.080(4) Uani 1 1 d . . . . .
H11 H 0.355040 0.354040 -0.179345 0.096 Uiso 1 1 calc R . . . .
C12 C 0.3742(6) 0.3344(3) -0.0949(5) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.3788(8) 0.3643(3) -0.0600(5) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.373851 0.384155 -0.079825 0.069 Uiso 1 1 calc R . . . .
C14 C 0.3899(8) 0.3637(3) -0.0005(5) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.393216 0.383386 0.019961 0.068 Uiso 1 1 calc R . . . .
C15 C 0.3970(6) 0.3337(2) 0.0343(4) 0.0436(19) Uani 1 1 d . . . . .
C16 C 0.3884(5) 0.3041(2) 0.0008(4) 0.0421(19) Uani 1 1 d . . . . .
C17 C 0.3761(6) 0.3046(3) -0.0631(5) 0.056(3) Uani 1 1 d . . . . .
C18 C 0.5494(14) 0.4689(3) 0.1542(8) 0.094(5) Uani 1 1 d . . . . .
C19 C 0.5555(10) 0.4505(4) 0.1047(8) 0.083(4) Uani 1 1 d . . . . .
H19 H 0.519477 0.432789 0.094821 0.100 Uiso 1 1 calc R . . . .
C20 C 0.6121(14) 0.4573(5) 0.0703(9) 0.100(5) Uani 1 1 d . . . . .
H20 H 0.614516 0.444660 0.036778 0.120 Uiso 1 1 calc R . . . .
C21 C 0.6683(17) 0.4840(6) 0.0851(15) 0.149(11) Uani 1 1 d . . . . .
H21 H 0.708007 0.488933 0.061613 0.179 Uiso 1 1 calc R . . . .
C22 C 0.663(2) 0.5024(8) 0.1349(15) 0.170(13) Uani 1 1 d . . . . .
H22 H 0.700606 0.519501 0.145880 0.204 Uiso 1 1 calc R . . . .
C23 C 0.5994(16) 0.4954(6) 0.1702(10) 0.135(9) Uani 1 1 d . . . . .
H23 H 0.593010 0.508487 0.202407 0.162 Uiso 1 1 calc R . . . .
C24 C 0.3663(14) 0.4761(4) 0.1585(8) 0.096(5) Uani 1 1 d . . . . .
C25 C 0.3471(16) 0.4625(5) 0.0970(10) 0.123(7) Uani 1 1 d . . . . .
H25A H 0.390703 0.468838 0.075810 0.184 Uiso 1 1 calc R . . . .
H25B H 0.293205 0.470562 0.076112 0.184 Uiso 1 1 calc R . . . .
H25C H 0.345042 0.439242 0.099116 0.184 Uiso 1 1 calc R . . . .
C26 C 0.367(3) 0.5139(5) 0.1587(14) 0.187(16) Uani 1 1 d . . . . .
H26A H 0.377951 0.521644 0.199397 0.281 Uiso 1 1 calc R . . . .
H26B H 0.312749 0.521834 0.137969 0.281 Uiso 1 1 calc R . . . .
H26C H 0.410631 0.521603 0.138698 0.281 Uiso 1 1 calc R . . . .
C27 C 0.2990(14) 0.4653(6) 0.1932(11) 0.130(8) Uani 1 1 d . . . . .
H27A H 0.297662 0.441995 0.194751 0.195 Uiso 1 1 calc R . . . .
H27B H 0.244369 0.473222 0.173380 0.195 Uiso 1 1 calc R . . . .
H27C H 0.312526 0.473788 0.233369 0.195 Uiso 1 1 calc R . . . .
C28 C 0.4030(8) 0.3995(3) 0.3409(5) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.3952(11) 0.4108(4) 0.3975(6) 0.086(4) Uani 1 1 d . . . . .
H29 H 0.437216 0.424177 0.418945 0.103 Uiso 1 1 calc R . . . .
C30 C 0.3254(13) 0.4025(5) 0.4223(8) 0.103(5) Uani 1 1 d . . . . .
H30 H 0.318504 0.411063 0.458970 0.124 Uiso 1 1 calc R . . . .
C31 C 0.2675(17) 0.3813(6) 0.3910(10) 0.133(9) Uani 1 1 d . . . . .
H31 H 0.223229 0.374195 0.408715 0.159 Uiso 1 1 calc R . . . .
C32 C 0.2713(13) 0.3702(6) 0.3356(9) 0.119(7) Uani 1 1 d . . . . .
H32 H 0.228712 0.356894 0.314604 0.143 Uiso 1 1 calc R . . . .
C33 C 0.3410(12) 0.3791(4) 0.3104(9) 0.097(5) Uani 1 1 d . . . . .
H33 H 0.345393 0.371288 0.272700 0.117 Uiso 1 1 calc R . . . .
C34 C 0.5835(9) 0.3864(5) 0.3393(7) 0.087(5) Uani 1 1 d . . . . .
C35 C 0.6113(13) 0.3906(5) 0.4067(8) 0.112(6) Uani 1 1 d . . . . .
H35A H 0.625153 0.412940 0.415762 0.168 Uiso 1 1 calc R . . . .
H35B H 0.660353 0.377348 0.420987 0.168 Uiso 1 1 calc R . . . .
H35C H 0.565916 0.384117 0.426082 0.168 Uiso 1 1 calc R . . . .
C36 C 0.6528(11) 0.3974(7) 0.3023(12) 0.160(12) Uani 1 1 d . . . . .
H36A H 0.631775 0.393555 0.260205 0.240 Uiso 1 1 calc R . . . .
H36B H 0.704107 0.385280 0.315473 0.240 Uiso 1 1 calc R . . . .
H36C H 0.664380 0.420165 0.308698 0.240 Uiso 1 1 calc R . . . .
C37 C 0.5544(15) 0.3493(4) 0.3260(9) 0.116(8) Uani 1 1 d . . . . .
H37A H 0.508552 0.344354 0.346057 0.174 Uiso 1 1 calc R . . . .
H37B H 0.601474 0.335114 0.340590 0.174 Uiso 1 1 calc R . . . .
H37C H 0.535738 0.346200 0.283471 0.174 Uiso 1 1 calc R . . . .
Pd2 Pd 0.00654(4) 0.40712(2) 0.28417(3) 0.04826(19) Uani 1 1 d . . . . .
P3 P -0.02052(19) 0.41105(8) 0.18394(12) 0.0564(6) Uani 1 1 d . . . . .
P4 P -0.0155(2) 0.46019(7) 0.29257(14) 0.0572(7) Uani 1 1 d . . . . .
O5 O -0.0309(10) 0.4448(2) 0.1553(4) 0.099(4) Uani 1 1 d . . . . .
H5 H -0.039558 0.463772 0.190701 0.148 Uiso 1 1 d R . . . .
O6 O -0.0432(10) 0.4806(2) 0.2352(5) 0.101(4) Uani 1 1 d . . . . .
O7 O 0.0360(5) 0.38923(18) 0.3765(3) 0.0512(15) Uani 1 1 d . . . . .
O8 O 0.0340(6) 0.3561(2) 0.2996(4) 0.062(2) Uani 1 1 d . . . . .
C38 C 0.0438(6) 0.3607(2) 0.3564(4) 0.0433(19) Uani 1 1 d . . . . .
C39 C 0.0665(5) 0.3321(2) 0.3973(4) 0.0395(17) Uani 1 1 d . . . . .
C40 C 0.0571(7) 0.3017(3) 0.3687(5) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.039997 0.300738 0.327077 0.062 Uiso 1 1 calc R . . . .
C41 C 0.0724(8) 0.2734(3) 0.4006(5) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.066676 0.253532 0.380675 0.073 Uiso 1 1 calc R . . . .
C42 C 0.0975(6) 0.2745(2) 0.4654(5) 0.053(2) Uani 1 1 d . . . . .
C43 C 0.1167(11) 0.2450(3) 0.5015(7) 0.076(4) Uani 1 1 d . . . . .
H43 H 0.115526 0.225025 0.482216 0.091 Uiso 1 1 calc R . . . .
C44 C 0.1342(9) 0.2459(3) 0.5567(8) 0.077(4) Uani 1 1 d . . . . .
H44 H 0.141434 0.226448 0.577740 0.092 Uiso 1 1 calc R . . . .
C45 C 0.1442(7) 0.2763(3) 0.5909(5) 0.061(3) Uani 1 1 d . . . . .
C46 C 0.1666(10) 0.2775(5) 0.6536(7) 0.090(5) Uani 1 1 d . . . . .
H46 H 0.177015 0.258379 0.675651 0.108 Uiso 1 1 calc R . . . .
C47 C 0.1733(10) 0.3070(5) 0.6825(7) 0.091(5) Uani 1 1 d . . . . .
H47 H 0.185054 0.307402 0.724304 0.110 Uiso 1 1 calc R . . . .
C48 C 0.1632(8) 0.3360(4) 0.6518(6) 0.077(4) Uani 1 1 d . . . . .
H48 H 0.171633 0.355570 0.672451 0.093 Uiso 1 1 calc R . . . .
C49 C 0.1402(7) 0.3356(3) 0.5891(5) 0.053(2) Uani 1 1 d . . . . .
C50 C 0.1279(7) 0.3649(3) 0.5536(5) 0.052(2) Uani 1 1 d . . . . .
H50 H 0.137499 0.384826 0.573003 0.063 Uiso 1 1 calc R . . . .
C51 C 0.1028(6) 0.3643(2) 0.4930(5) 0.047(2) Uani 1 1 d . . . . .
H51 H 0.092824 0.383793 0.472229 0.056 Uiso 1 1 calc R . . . .
C52 C 0.0909(5) 0.3343(2) 0.4596(4) 0.0379(17) Uani 1 1 d . . . . .
C53 C 0.1067(5) 0.3046(2) 0.4934(4) 0.0409(18) Uani 1 1 d . . . . .
C54 C 0.1310(5) 0.3056(3) 0.5573(4) 0.046(2) Uani 1 1 d . . . . .
C55 C -0.0985(9) 0.4652(3) 0.3353(7) 0.076(4) Uani 1 1 d . . . . .
C56 C -0.0946(12) 0.4496(3) 0.3920(9) 0.096(6) Uani 1 1 d . . . . .
H56 H -0.049098 0.436030 0.406973 0.115 Uiso 1 1 calc R . . . .
C57 C -0.1556(18) 0.4543(4) 0.4239(12) 0.138(11) Uani 1 1 d . . . . .
H57 H -0.153379 0.443586 0.460277 0.165 Uiso 1 1 calc R . . . .
C58 C -0.223(2) 0.4757(6) 0.402(2) 0.20(2) Uani 1 1 d . . . . .
H58 H -0.262194 0.481130 0.425193 0.241 Uiso 1 1 calc R . . . .
C59 C -0.2313(19) 0.4887(8) 0.3446(17) 0.167(12) Uani 1 1 d . . . . .
H59 H -0.280135 0.500062 0.327502 0.201 Uiso 1 1 calc R . . . .
C60 C -0.1677(15) 0.4848(5) 0.3135(13) 0.138(10) Uani 1 1 d . . . . .
H60 H -0.170924 0.495425 0.276983 0.165 Uiso 1 1 calc R . . . .
C61 C 0.0835(10) 0.4789(4) 0.3328(8) 0.086(4) Uani 1 1 d . . . . .
C62 C 0.1115(12) 0.4662(5) 0.3939(9) 0.106(6) Uani 1 1 d . . . . .
H62A H 0.068347 0.470216 0.416863 0.159 Uiso 1 1 calc R . . . .
H62B H 0.163206 0.476843 0.412726 0.159 Uiso 1 1 calc R . . . .
H62C H 0.121330 0.443275 0.392189 0.159 Uiso 1 1 calc R . . . .
C63 C 0.0699(18) 0.5151(4) 0.3351(11) 0.133(9) Uani 1 1 d . . . . .
H63A H 0.055389 0.523520 0.294893 0.200 Uiso 1 1 calc R . . . .
H63B H 0.121039 0.525288 0.356015 0.200 Uiso 1 1 calc R . . . .
H63C H 0.024442 0.519495 0.355832 0.200 Uiso 1 1 calc R . . . .
C64 C 0.1501(15) 0.4722(7) 0.2938(13) 0.166(13) Uani 1 1 d . . . . .
H64A H 0.155559 0.449257 0.288806 0.250 Uiso 1 1 calc R . . . .
H64B H 0.203922 0.481070 0.313257 0.250 Uiso 1 1 calc R . . . .
H64C H 0.132305 0.482262 0.255182 0.250 Uiso 1 1 calc R . . . .
C65 C 0.0641(6) 0.3918(3) 0.1557(5) 0.097(4) Uani 1 1 d . U . . .
C70 C 0.1037(9) 0.3636(4) 0.1806(5) 0.136(7) Uani 1 1 d G U . . .
H70 H 0.086187 0.353715 0.212957 0.163 Uiso 1 1 calc R . . . .
C69 C 0.1696(9) 0.3501(4) 0.1572(7) 0.157(9) Uani 1 1 d G U . . .
H69 H 0.196132 0.331214 0.173831 0.188 Uiso 1 1 calc R . . . .
C68 C 0.1958(8) 0.3648(4) 0.1088(6) 0.151(7) Uani 1 1 d G U . . .
H68 H 0.239885 0.355778 0.093093 0.181 Uiso 1 1 calc R . . . .
C67 C 0.1562(8) 0.3930(4) 0.0838(5) 0.139(6) Uani 1 1 d G U . . .
H67 H 0.173694 0.402841 0.051480 0.166 Uiso 1 1 calc R . . . .
C66 C 0.0903(8) 0.4065(3) 0.1073(5) 0.118(5) Uani 1 1 d G U . . .
H66 H 0.063749 0.425342 0.090605 0.142 Uiso 1 1 calc R . . . .
C71 C -0.1206(8) 0.3889(4) 0.1536(7) 0.072(3) Uani 1 1 d . . . . .
C72 C -0.1371(15) 0.3914(5) 0.0868(8) 0.111(6) Uani 1 1 d . . . . .
H72A H -0.142353 0.413841 0.075183 0.167 Uiso 1 1 calc R . . . .
H72B H -0.188912 0.380213 0.070122 0.167 Uiso 1 1 calc R . . . .
H72C H -0.090816 0.381787 0.072011 0.167 Uiso 1 1 calc R . . . .
C73 C -0.1134(14) 0.3536(4) 0.1711(9) 0.107(6) Uani 1 1 d . . . . .
H73A H -0.068469 0.343772 0.155060 0.161 Uiso 1 1 calc R . . . .
H73B H -0.166103 0.342829 0.155132 0.161 Uiso 1 1 calc R . . . .
H73C H -0.101183 0.351787 0.214102 0.161 Uiso 1 1 calc R . . . .
C74 C -0.1896(10) 0.4063(6) 0.1813(10) 0.123(7) Uani 1 1 d . . . . .
H74A H -0.174981 0.404852 0.224339 0.185 Uiso 1 1 calc R . . . .
H74B H -0.243640 0.396094 0.167192 0.185 Uiso 1 1 calc R . . . .
H74C H -0.192807 0.428707 0.169436 0.185 Uiso 1 1 calc R . . . .
Pd3 Pd 0.49673(6) 0.65713(2) 0.71559(3) 0.0552(2) Uani 1 1 d . . . . .
P5 P 0.5409(2) 0.66134(7) 0.81569(13) 0.0612(7) Uani 1 1 d . . . . .
P6 P 0.5098(2) 0.71055(7) 0.70487(15) 0.0614(7) Uani 1 1 d . . . . .
O9 O 0.5681(9) 0.6946(2) 0.8432(4) 0.086(3) Uani 1 1 d . . . . .
H9A H 0.554521 0.714693 0.807346 0.129 Uiso 1 1 d R . . . .
O10 O 0.5454(9) 0.7315(2) 0.7603(4) 0.090(3) Uani 1 1 d . . . . .
O11 O 0.4563(6) 0.63948(18) 0.6239(3) 0.0611(19) Uani 1 1 d . . . . .
O12 O 0.4707(6) 0.60568(19) 0.7009(4) 0.060(2) Uani 1 1 d . . . . .
C75 C 0.4539(7) 0.6106(2) 0.6436(4) 0.0447(19) Uani 1 1 d . . . . .
C76 C 0.4323(6) 0.5823(2) 0.6032(4) 0.0436(19) Uani 1 1 d . . . . .
C77 C 0.4429(7) 0.5519(2) 0.6296(5) 0.053(2) Uani 1 1 d . . . . .
H77 H 0.458957 0.550550 0.671288 0.064 Uiso 1 1 calc R . . . .
C78 C 0.4308(8) 0.5233(3) 0.5968(6) 0.062(3) Uani 1 1 d . . . . .
H78 H 0.438936 0.503310 0.616073 0.074 Uiso 1 1 calc R . . . .
C79 C 0.4056(6) 0.5251(2) 0.5331(5) 0.048(2) Uani 1 1 d . . . . .
C80 C 0.3903(8) 0.4958(3) 0.4951(7) 0.066(3) Uani 1 1 d . . . . .
H80 H 0.394726 0.475483 0.513384 0.079 Uiso 1 1 calc R . . . .
C81 C 0.3716(10) 0.4974(3) 0.4386(7) 0.076(4) Uani 1 1 d . . . . .
H81 H 0.366999 0.478246 0.416534 0.091 Uiso 1 1 calc R . . . .
C82 C 0.3568(6) 0.5282(3) 0.4065(6) 0.062(3) Uani 1 1 d . . . . .
C83 C 0.3355(11) 0.5303(5) 0.3444(7) 0.090(5) Uani 1 1 d . . . . .
H83 H 0.329635 0.511291 0.321745 0.108 Uiso 1 1 calc R . . . .
C84 C 0.3230(10) 0.5591(5) 0.3157(7) 0.096(6) Uani 1 1 d . . . . .
H84 H 0.310126 0.559832 0.273944 0.115 Uiso 1 1 calc R . . . .
C85 C 0.3293(10) 0.5875(5) 0.3489(6) 0.083(4) Uani 1 1 d . . . . .
H85 H 0.316240 0.607227 0.329301 0.100 Uiso 1 1 calc R . . . .
C86 C 0.3545(8) 0.5870(3) 0.4102(5) 0.061(3) Uani 1 1 d . . . . .
C87 C 0.3689(8) 0.6160(3) 0.4467(5) 0.058(3) Uani 1 1 d . . . . .
H87 H 0.362142 0.636071 0.427703 0.069 Uiso 1 1 calc R . . . .
C88 C 0.3917(7) 0.6151(2) 0.5070(5) 0.051(2) Uani 1 1 d . . . . .
H88 H 0.398185 0.634544 0.528122 0.062 Uiso 1 1 calc R . . . .
C89 C 0.4067(6) 0.5849(2) 0.5406(4) 0.0392(17) Uani 1 1 d . . . . .
C90 C 0.3922(5) 0.5557(2) 0.5048(4) 0.0416(19) Uani 1 1 d . . . . .
C91 C 0.3673(6) 0.5568(3) 0.4414(5) 0.051(2) Uani 1 1 d . . . . .
C92 C 0.5772(10) 0.7184(3) 0.6527(6) 0.068(3) Uani 1 1 d . . . . .
C93 C 0.5718(11) 0.7009(3) 0.5995(6) 0.076(4) Uani 1 1 d . . . . .
H93 H 0.532466 0.684164 0.591151 0.092 Uiso 1 1 calc R . . . .
C94 C 0.6228(13) 0.7077(5) 0.5588(10) 0.100(3) Uani 1 1 d . U . . .
H94 H 0.615712 0.696068 0.523090 0.120 Uiso 1 1 calc R . . . .
C95 C 0.6823(13) 0.7308(4) 0.5701(9) 0.101(3) Uani 1 1 d . U . . .
H95 H 0.717080 0.735366 0.542873 0.121 Uiso 1 1 calc R . . . .
C96 C 0.6902(13) 0.7477(5) 0.6240(9) 0.101(3) Uani 1 1 d . U . . .
H96 H 0.730942 0.763993 0.632453 0.122 Uiso 1 1 calc R . . . .
C97 C 0.6405(13) 0.7414(5) 0.6651(9) 0.104(6) Uani 1 1 d . . . . .
H97 H 0.649409 0.752576 0.701423 0.124 Uiso 1 1 calc R . . . .
C98 C 0.4019(12) 0.7269(4) 0.6749(8) 0.088(5) Uani 1 1 d . . . . .
C99 C 0.3657(12) 0.7144(5) 0.6114(8) 0.097(5) Uani 1 1 d . . . . .
H99A H 0.401995 0.721040 0.584664 0.145 Uiso 1 1 calc R . . . .
H99B H 0.309796 0.723135 0.597687 0.145 Uiso 1 1 calc R . . . .
H99C H 0.362684 0.691109 0.611957 0.145 Uiso 1 1 calc R . . . .
C100 C 0.4053(15) 0.7639(4) 0.6724(11) 0.114(7) Uani 1 1 d . . . . .
H10A H 0.426060 0.772266 0.712067 0.171 Uiso 1 1 calc R . . . .
H10B H 0.349248 0.772216 0.657238 0.171 Uiso 1 1 calc R . . . .
H10C H 0.442577 0.770400 0.646317 0.171 Uiso 1 1 calc R . . . .
C101 C 0.3428(16) 0.7176(6) 0.7166(11) 0.136(9) Uani 1 1 d . . . . .
H10D H 0.341746 0.694434 0.720525 0.204 Uiso 1 1 calc R . . . .
H10E H 0.286558 0.725359 0.700291 0.204 Uiso 1 1 calc R . . . .
H10F H 0.362778 0.727207 0.755402 0.204 Uiso 1 1 calc R . . . .
C102 C 0.4591(8) 0.6482(3) 0.8518(6) 0.067(3) Uani 1 1 d . . . . .
C103 C 0.4476(9) 0.6624(4) 0.9041(6) 0.078(4) Uani 1 1 d . . . . .
H103 H 0.485040 0.678675 0.921117 0.093 Uiso 1 1 calc R . . . .
C104 C 0.3816(13) 0.6535(5) 0.9331(8) 0.100(5) Uani 1 1 d . . . . .
H104 H 0.373764 0.664643 0.967172 0.120 Uiso 1 1 calc R . . . .
C105 C 0.3296(16) 0.6287(6) 0.9115(9) 0.122(7) Uani 1 1 d . . . . .
H105 H 0.288922 0.621715 0.932722 0.146 Uiso 1 1 calc R . . . .
C106 C 0.3360(15) 0.6135(6) 0.8581(10) 0.133(9) Uani 1 1 d . . . . .
H106 H 0.296907 0.597610 0.842095 0.160 Uiso 1 1 calc R . . . .
C107 C 0.4032(16) 0.6224(5) 0.8271(8) 0.113(7) Uani 1 1 d . . . . .
H107 H 0.409886 0.611653 0.792242 0.135 Uiso 1 1 calc R . . . .
C108 C 0.6321(12) 0.6348(4) 0.8397(7) 0.087(4) Uani 1 1 d . . . . .
C109 C 0.7019(13) 0.6444(7) 0.8077(11) 0.144(10) Uani 1 1 d . . . . .
H10G H 0.681934 0.642343 0.765024 0.216 Uiso 1 1 calc R . . . .
H10H H 0.749978 0.630389 0.820173 0.216 Uiso 1 1 calc R . . . .
H10I H 0.718215 0.666439 0.817316 0.216 Uiso 1 1 calc R . . . .
C110 C 0.6109(16) 0.5990(4) 0.8292(10) 0.126(9) Uani 1 1 d . . . . .
H11A H 0.568041 0.592850 0.851208 0.190 Uiso 1 1 calc R . . . .
H11B H 0.661092 0.586207 0.842655 0.190 Uiso 1 1 calc R . . . .
H11C H 0.590075 0.595230 0.787042 0.190 Uiso 1 1 calc R . . . .
C111 C 0.6624(15) 0.6383(5) 0.9080(8) 0.123(8) Uani 1 1 d . . . . .
H11D H 0.679271 0.660305 0.917503 0.184 Uiso 1 1 calc R . . . .
H11E H 0.709989 0.624114 0.921198 0.184 Uiso 1 1 calc R . . . .
H11F H 0.617031 0.632512 0.927858 0.184 Uiso 1 1 calc R . . . .
Pd4 Pd 0.02338(9) 0.65779(2) 0.22532(5) 0.0765(3) Uani 1 1 d . . . . .
P7 P -0.0060(2) 0.66097(8) 0.31691(16) 0.0698(8) Uani 1 1 d . . . . .
P8 P -0.0004(3) 0.71062(8) 0.2102(2) 0.0758(10) Uani 1 1 d . U . . .
O13 O -0.0315(12) 0.7306(3) 0.2605(8) 0.130(6) Uani 1 1 d . . . . .
O14 O -0.0299(10) 0.6935(2) 0.3402(6) 0.102(4) Uani 1 1 d . . . . .
H13A H -0.038327 0.712332 0.302158 0.153 Uiso 1 1 d R . . . .
O15 O 0.0571(8) 0.6075(2) 0.2197(5) 0.085(3) Uani 1 1 d . . . . .
O16 O 0.0618(8) 0.6404(2) 0.1437(5) 0.086(3) Uani 1 1 d . . . . .
C112 C 0.0684(9) 0.6117(3) 0.1655(7) 0.070(3) Uani 1 1 d . . . . .
C113 C 0.0905(8) 0.5836(3) 0.1308(6) 0.065(3) Uani 1 1 d . . . . .
C114 C 0.0900(10) 0.5532(3) 0.1578(7) 0.080(4) Uani 1 1 d . . . . .
H114 H 0.082721 0.552175 0.197416 0.096 Uiso 1 1 calc R . . . .
C115 C 0.0997(15) 0.5249(3) 0.1285(9) 0.105(6) Uani 1 1 d . . . . .
H115 H 0.098912 0.505130 0.148324 0.126 Uiso 1 1 calc R . . . .
C116 C 0.1106(10) 0.5254(3) 0.0697(8) 0.084(4) Uani 1 1 d . . . . .
C117 C 0.1129(13) 0.4956(4) 0.0376(12) 0.110(6) Uani 1 1 d . U . . .
H117 H 0.106279 0.476135 0.056834 0.132 Uiso 1 1 calc R . . . .
C118 C 0.1234(14) 0.4950(4) -0.0155(12) 0.118(6) Uani 1 1 d . U . . .
H118 H 0.129610 0.475105 -0.033369 0.142 Uiso 1 1 calc R . . . .
C119 C 0.1262(8) 0.5251(4) -0.0508(8) 0.087(5) Uani 1 1 d . . . . .
C120 C 0.1295(13) 0.5260(6) -0.1108(10) 0.119(8) Uani 1 1 d . . . . .
H120 H 0.129079 0.506738 -0.132241 0.143 Uiso 1 1 calc R . . . .
C121 C 0.1334(16) 0.5558(7) -0.1398(10) 0.136(9) Uani 1 1 d . . . . .
H121 H 0.137237 0.555376 -0.180126 0.163 Uiso 1 1 calc R . . . .
C122 C 0.1320(12) 0.5856(6) -0.1130(8) 0.104(6) Uani 1 1 d . . . . .
H122 H 0.137135 0.604890 -0.133351 0.125 Uiso 1 1 calc R . . . .
C123 C 0.1221(9) 0.5851(4) -0.0506(6) 0.074(3) Uani 1 1 d . . . . .
C124 C 0.1180(11) 0.6155(3) -0.0184(7) 0.084(4) Uani 1 1 d . . . . .
H124 H 0.121055 0.635292 -0.037640 0.100 Uiso 1 1 calc R . . . .
C125 C 0.1098(9) 0.6148(3) 0.0390(7) 0.077(4) Uani 1 1 d . . . . .
H125 H 0.107368 0.634447 0.058705 0.092 Uiso 1 1 calc R . . . .
C126 C 0.1045(7) 0.5851(3) 0.0725(6) 0.065(3) Uani 1 1 d . . . . .
C127 C 0.1128(6) 0.5554(3) 0.0414(6) 0.056(3) Uani 1 1 d . . . . .
C128 C 0.1211(6) 0.5557(3) -0.0197(6) 0.068(3) Uani 1 1 d . . . . .
C129 C -0.0952(7) 0.6339(2) 0.3193(6) 0.085(4) Uani 1 1 d . . . . .
C134 C -0.1612(9) 0.6451(3) 0.3454(8) 0.142(10) Uani 1 1 d G . . . .
H134 H -0.159186 0.666028 0.361129 0.171 Uiso 1 1 calc R . . . .
C133 C -0.2302(8) 0.6252(4) 0.3478(9) 0.185(8) Uani 1 1 d G U . . .
H133 H -0.274331 0.632666 0.365269 0.221 Uiso 1 1 calc R . . . .
C132 C -0.2332(8) 0.5939(4) 0.3243(9) 0.185(8) Uani 1 1 d G U . . .
H132 H -0.279377 0.580570 0.325937 0.221 Uiso 1 1 calc R . . . .
C131 C -0.1673(9) 0.5827(3) 0.2982(7) 0.137(9) Uani 1 1 d G . . . .
H131 H -0.169278 0.561835 0.282463 0.165 Uiso 1 1 calc R . . . .
C130 C -0.0983(7) 0.6027(3) 0.2957(6) 0.106(6) Uani 1 1 d G . . . .
H130 H -0.054131 0.595197 0.278321 0.127 Uiso 1 1 calc R . . . .
C135 C 0.0851(11) 0.6462(5) 0.3737(10) 0.105(6) Uani 1 1 d . . . . .
C136 C 0.1059(12) 0.6112(5) 0.3636(9) 0.113(6) Uani 1 1 d . . . . .
H13B H 0.058017 0.597828 0.366739 0.169 Uiso 1 1 calc R . . . .
H13C H 0.154179 0.604698 0.393454 0.169 Uiso 1 1 calc R . . . .
H13D H 0.118825 0.608848 0.324313 0.169 Uiso 1 1 calc R . . . .
C137 C 0.058(2) 0.6487(6) 0.4357(9) 0.153(11) Uani 1 1 d . . . . .
H13E H 0.045250 0.670872 0.443212 0.229 Uiso 1 1 calc R . . . .
H13F H 0.103906 0.641287 0.466740 0.229 Uiso 1 1 calc R . . . .
H13G H 0.008857 0.635484 0.435462 0.229 Uiso 1 1 calc R . . . .
C138 C 0.1586(17) 0.6676(7) 0.3678(16) 0.204(16) Uani 1 1 d . . . . .
H13H H 0.167782 0.666645 0.327265 0.306 Uiso 1 1 calc R . . . .
H13I H 0.208798 0.660381 0.394977 0.306 Uiso 1 1 calc R . . . .
H13J H 0.146189 0.689576 0.377306 0.306 Uiso 1 1 calc R . . . .
C139 C 0.0888(13) 0.7319(4) 0.1981(10) 0.103(3) Uani 1 1 d . U . . .
C140 C 0.1490(12) 0.7183(5) 0.1719(10) 0.104(3) Uani 1 1 d . U . . .
H140 H 0.145194 0.696475 0.161449 0.124 Uiso 1 1 calc R . . . .
C141 C 0.2180(16) 0.7371(6) 0.1601(14) 0.141(8) Uani 1 1 d . U . . .
H141 H 0.255062 0.727398 0.138736 0.170 Uiso 1 1 calc R . . . .
C142 C 0.2323(18) 0.7658(6) 0.1764(14) 0.154(9) Uani 1 1 d . U . . .
H142 H 0.278120 0.776734 0.166378 0.185 Uiso 1 1 calc R . . . .
C143 C 0.1801(16) 0.7816(6) 0.2097(13) 0.136(7) Uani 1 1 d . U . . .
H143 H 0.193386 0.802068 0.225996 0.163 Uiso 1 1 calc R . . . .
C144 C 0.0997(13) 0.7635(4) 0.2183(9) 0.104(3) Uani 1 1 d . U . . .
H144 H 0.059599 0.773593 0.236600 0.125 Uiso 1 1 calc R . . . .
C145 C -0.0855(13) 0.7168(5) 0.1424(15) 0.137(11) Uani 1 1 d . U . . .
C146 C -0.1067(14) 0.7517(5) 0.1390(15) 0.159(12) Uani 1 1 d . . . . .
H14A H -0.126732 0.758052 0.174415 0.239 Uiso 1 1 calc R . . . .
H14B H -0.150245 0.755691 0.104089 0.239 Uiso 1 1 calc R . . . .
H14C H -0.056907 0.764033 0.136118 0.239 Uiso 1 1 calc R . . . .
C147 C -0.052(2) 0.7033(6) 0.0888(13) 0.186(16) Uani 1 1 d . . . . .
H14D H -0.002222 0.714937 0.084337 0.279 Uiso 1 1 calc R . . . .
H14E H -0.095256 0.705757 0.052922 0.279 Uiso 1 1 calc R . . . .
H14F H -0.039067 0.680726 0.095321 0.279 Uiso 1 1 calc R . . . .
C148 C -0.1626(16) 0.6963(8) 0.159(2) 0.28(3) Uani 1 1 d . . . . .
H14G H -0.145498 0.674091 0.166364 0.425 Uiso 1 1 calc R . . . .
H14H H -0.210878 0.697378 0.126660 0.425 Uiso 1 1 calc R . . . .
H14I H -0.177601 0.705169 0.194923 0.425 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 P1 2.247(3) . ?
Pd1 P2 2.227(3) . ?
Pd1 O3 2.164(8) . ?
Pd1 O4 2.177(8) . ?
Pd1 C1 2.523(9) . ?
P1 O1 1.533(9) . ?
P1 C28 1.786(12) . ?
P1 C34 1.823(16) . ?
P2 O2 1.532(10) . ?
P2 C18 1.818(18) . ?
P2 C24 1.85(2) . ?
O1 H1 1.2609 . ?
O2 H1 1.1507 . ?
O3 C1 1.274(13) . ?
O4 C1 1.270(13) . ?
C1 C2 1.494(12) . ?
C2 C3 1.381(15) . ?
C2 C15 1.408(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(18) . ?
C5 C6 1.452(15) . ?
C5 C16 1.401(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.23(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.47(2) . ?
C8 C9 1.40(2) . ?
C8 C17 1.434(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.38(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(17) . ?
C12 C13 1.460(16) . ?
C12 C17 1.420(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.324(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.460(14) . ?
C15 C16 1.431(13) . ?
C16 C17 1.424(16) . ?
C18 C19 1.38(2) . ?
C18 C23 1.36(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.34(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.42(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.44(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.48(3) . ?
C24 C26 1.56(3) . ?
C24 C27 1.52(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.394(17) . ?
C28 C33 1.38(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.37(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.35(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.40(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.52(2) . ?
C34 C36 1.59(3) . ?
C34 C37 1.61(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Pd2 P3 2.234(3) . ?
Pd2 P4 2.229(3) . ?
Pd2 O7 2.182(7) . ?
Pd2 O8 2.162(8) . ?
Pd2 C38 2.513(9) . ?
P3 O5 1.530(10) . ?
P3 C65 1.798(9) . ?
P3 C71 1.856(12) . ?
P4 O6 1.539(10) . ?
P4 C55 1.808(14) . ?
P4 C61 1.837(16) . ?
O5 H5 1.1499 . ?
O6 H5 1.2377 . ?
O7 C38 1.277(12) . ?
O8 C38 1.281(13) . ?
C38 C39 1.499(12) . ?
C39 C40 1.406(14) . ?
C39 C52 1.392(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(16) . ?
C41 H41 0.9300 . ?
C41 C42 1.446(17) . ?
C42 C43 1.465(15) . ?
C42 C53 1.387(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.23(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.47(2) . ?
C45 C46 1.40(2) . ?
C45 C54 1.421(15) . ?
C46 H46 0.9300 . ?
C46 C47 1.38(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.396(16) . ?
C49 C50 1.443(16) . ?
C49 C54 1.422(16) . ?
C50 H50 0.9300 . ?
C50 C51 1.355(15) . ?
C51 H51 0.9300 . ?
C51 C52 1.443(12) . ?
C52 C53 1.439(12) . ?
C53 C54 1.426(14) . ?
C55 C56 1.43(2) . ?
C55 C60 1.38(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.34(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.41(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.38(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.36(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.47(3) . ?
C61 C63 1.51(3) . ?
C61 C64 1.54(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.3900 . ?
C65 C66 1.3900 . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 H68 0.9300 . ?
C68 C67 1.3900 . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 H66 0.9300 . ?
C71 C72 1.49(2) . ?
C71 C73 1.51(2) . ?
C71 C74 1.55(2) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Pd3 P5 2.247(3) . ?
Pd3 P6 2.229(3) . ?
Pd3 O11 2.177(7) . ?
Pd3 O12 2.174(8) . ?
Pd3 C75 2.523(9) . ?
P5 O9 1.533(9) . ?
P5 C102 1.765(13) . ?
P5 C108 1.820(17) . ?
P6 O10 1.540(9) . ?
P6 C92 1.784(14) . ?
P6 C98 1.856(17) . ?
O9 H9A 1.1510 . ?
O10 H9A 1.2568 . ?
O11 C75 1.274(12) . ?
O12 C75 1.288(13) . ?
C75 C76 1.482(12) . ?
C76 C77 1.386(14) . ?
C76 C89 1.402(13) . ?
C77 H77 0.9300 . ?
C77 C78 1.386(15) . ?
C78 H78 0.9300 . ?
C78 C79 1.422(17) . ?
C79 C80 1.476(14) . ?
C79 C90 1.413(14) . ?
C80 H80 0.9300 . ?
C80 C81 1.26(2) . ?
C81 H81 0.9300 . ?
C81 C82 1.46(2) . ?
C82 C83 1.38(2) . ?
C82 C91 1.413(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.35(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.39(2) . ?
C85 H85 0.9300 . ?
C85 C86 1.369(17) . ?
C86 C87 1.445(16) . ?
C86 C91 1.425(17) . ?
C87 H87 0.9300 . ?
C87 C88 1.345(16) . ?
C88 H88 0.9300 . ?
C88 C89 1.452(13) . ?
C89 C90 1.444(12) . ?
C90 C91 1.416(15) . ?
C92 C93 1.393(19) . ?
C92 C97 1.38(2) . ?
C93 H93 0.9300 . ?
C93 C94 1.38(2) . ?
C94 H94 0.9300 . ?
C94 C95 1.33(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.39(3) . ?
C96 H96 0.9300 . ?
C96 C97 1.37(2) . ?
C97 H97 0.9300 . ?
C98 C99 1.53(2) . ?
C98 C100 1.53(2) . ?
C98 C101 1.51(3) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 C103 1.368(18) . ?
C102 C107 1.43(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.40(2) . ?
C104 H104 0.9300 . ?
C104 C105 1.35(3) . ?
C105 H105 0.9300 . ?
C105 C106 1.39(3) . ?
C106 H106 0.9300 . ?
C106 C107 1.45(2) . ?
C107 H107 0.9300 . ?
C108 C109 1.50(3) . ?
C108 C110 1.53(2) . ?
C108 C111 1.53(2) . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C109 H10I 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
Pd4 P7 2.224(4) . ?
Pd4 P8 2.225(4) . ?
Pd4 O15 2.150(10) . ?
Pd4 O16 2.184(9) . ?
Pd4 C112 2.521(12) . ?
P7 O14 1.517(10) . ?
P7 C129 1.824(9) . ?
P7 C135 1.85(2) . ?
P8 O13 1.565(12) . ?
P8 C139 1.75(2) . ?
P8 C145 1.86(3) . ?
O13 H13A 1.2294 . ?
O14 H13A 1.1500 . ?
O15 C112 1.290(17) . ?
O16 C112 1.277(15) . ?
C112 C113 1.483(16) . ?
C113 C114 1.394(18) . ?
C113 C126 1.386(18) . ?
C114 H114 0.9300 . ?
C114 C115 1.37(2) . ?
C115 H115 0.9300 . ?
C115 C116 1.38(2) . ?
C116 C117 1.43(2) . ?
C116 C127 1.395(19) . ?
C117 H117 0.9300 . ?
C117 C118 1.25(3) . ?
C118 H118 0.9300 . ?
C118 C119 1.48(3) . ?
C119 C120 1.37(3) . ?
C119 C128 1.46(2) . ?
C120 H120 0.9300 . ?
C120 C121 1.40(3) . ?
C121 H121 0.9300 . ?
C121 C122 1.37(3) . ?
C122 H122 0.9300 . ?
C122 C123 1.45(2) . ?
C123 C124 1.46(2) . ?
C123 C128 1.40(2) . ?
C124 H124 0.9300 . ?
C124 C125 1.33(2) . ?
C125 H125 0.9300 . ?
C125 C126 1.453(17) . ?
C126 C127 1.431(17) . ?
C127 C128 1.419(19) . ?
C129 C134 1.3900 . ?
C129 C130 1.3900 . ?
C134 H134 0.9300 . ?
C134 C133 1.3900 . ?
C133 H133 0.9300 . ?
C133 C132 1.3900 . ?
C132 H132 0.9300 . ?
C132 C131 1.3900 . ?
C131 H131 0.9300 . ?
C131 C130 1.3900 . ?
C130 H130 0.9300 . ?
C135 C136 1.51(3) . ?
C135 C137 1.55(3) . ?
C135 C138 1.50(3) . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C136 H13D 0.9600 . ?
C137 H13E 0.9600 . ?
C137 H13F 0.9600 . ?
C137 H13G 0.9600 . ?
C138 H13H 0.9600 . ?
C138 H13I 0.9600 . ?
C138 H13J 0.9600 . ?
C139 C140 1.35(3) . ?
C139 C144 1.38(3) . ?
C140 H140 0.9300 . ?
C140 C141 1.42(3) . ?
C141 H141 0.9300 . ?
C141 C142 1.24(3) . ?
C142 H142 0.9300 . ?
C142 C143 1.40(4) . ?
C143 H143 0.9300 . ?
C143 C144 1.53(3) . ?
C144 H144 0.9300 . ?
C145 C146 1.47(3) . ?
C145 C147 1.53(4) . ?
C145 C148 1.61(3) . ?
C146 H14A 0.9600 . ?
C146 H14B 0.9600 . ?
C146 H14C 0.9600 . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C148 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?

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 C1 134.6(2) . . ?
P2 Pd1 P1 90.94(13) . . ?
P2 Pd1 C1 134.5(2) . . ?
O3 Pd1 P1 104.4(2) . . ?
O3 Pd1 P2 164.6(3) . . ?
O3 Pd1 O4 60.5(3) . . ?
O3 Pd1 C1 30.3(3) . . ?
O4 Pd1 P1 164.6(2) . . ?
O4 Pd1 P2 104.3(2) . . ?
O4 Pd1 C1 30.2(3) . . ?
O1 P1 Pd1 119.0(4) . . ?
O1 P1 C28 105.5(6) . . ?
O1 P1 C34 105.3(8) . . ?
C28 P1 Pd1 108.6(4) . . ?
C28 P1 C34 109.9(7) . . ?
C34 P1 Pd1 108.3(5) . . ?
O2 P2 Pd1 120.0(5) . . ?
O2 P2 C18 107.3(8) . . ?
O2 P2 C24 104.5(9) . . ?
C18 P2 Pd1 108.3(5) . . ?
C18 P2 C24 108.4(9) . . ?
C24 P2 Pd1 107.8(6) . . ?
P1 O1 H1 109.6 . . ?
P2 O2 H1 109.4 . . ?
C1 O3 Pd1 90.7(6) . . ?
C1 O4 Pd1 90.2(6) . . ?
O3 C1 Pd1 59.0(5) . . ?
O3 C1 C2 119.0(9) . . ?
O4 C1 Pd1 59.6(5) . . ?
O4 C1 O3 118.6(9) . . ?
O4 C1 C2 122.3(9) . . ?
C2 C1 Pd1 176.3(8) . . ?
C3 C2 C1 116.2(9) . . ?
C3 C2 C15 120.0(9) . . ?
C15 C2 C1 123.8(9) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(11) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 122.2(12) . . ?
C16 C5 C4 118.5(10) . . ?
C16 C5 C6 119.2(12) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 C5 123.3(14) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(12) . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 124.0(13) . . ?
C9 C8 C17 118.7(15) . . ?
C17 C8 C7 117.2(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(14) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(14) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.9(16) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 122.0(12) . . ?
C11 C12 C17 120.3(12) . . ?
C17 C12 C13 117.5(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(11) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.1(10) . . ?
C15 C14 H14 118.4 . . ?
C2 C15 C14 125.5(9) . . ?
C2 C15 C16 118.0(9) . . ?
C16 C15 C14 116.5(9) . . ?
C5 C16 C15 121.2(9) . . ?
C5 C16 C17 118.2(9) . . ?
C17 C16 C15 120.6(9) . . ?
C12 C17 C8 119.0(11) . . ?
C12 C17 C16 120.9(10) . . ?
C16 C17 C8 120.0(12) . . ?
C19 C18 P2 122.4(12) . . ?
C23 C18 P2 115.6(15) . . ?
C23 C18 C19 121.8(18) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(17) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 121(2) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117(2) . . ?
C18 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C25 C24 P2 110.4(13) . . ?
C25 C24 C26 112.4(18) . . ?
C25 C24 C27 110(2) . . ?
C26 C24 P2 109.1(19) . . ?
C27 C24 P2 107.6(14) . . ?
C27 C24 C26 107.2(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 P1 118.5(11) . . ?
C33 C28 P1 123.0(11) . . ?
C33 C28 C29 118.6(14) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(16) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 121.1 . . ?
C31 C30 C29 117.7(16) . . ?
C31 C30 H30 121.1 . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.2(18) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.5(18) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C32 120.7(16) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 P1 110.1(12) . . ?
C35 C34 C36 113.9(16) . . ?
C35 C34 C37 108.1(17) . . ?
C36 C34 P1 104.1(14) . . ?
C36 C34 C37 112.4(17) . . ?
C37 C34 P1 108.0(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P3 Pd2 C38 133.8(2) . . ?
P4 Pd2 P3 90.79(12) . . ?
P4 Pd2 C38 135.4(2) . . ?
O7 Pd2 P3 164.3(2) . . ?
O7 Pd2 P4 104.9(2) . . ?
O7 Pd2 C38 30.5(3) . . ?
O8 Pd2 P3 103.1(2) . . ?
O8 Pd2 P4 166.1(2) . . ?
O8 Pd2 O7 61.2(3) . . ?
O8 Pd2 C38 30.6(3) . . ?
O5 P3 Pd2 118.8(4) . . ?
O5 P3 C65 106.1(7) . . ?
O5 P3 C71 106.0(7) . . ?
C65 P3 Pd2 108.8(4) . . ?
C65 P3 C71 108.0(6) . . ?
C71 P3 Pd2 108.7(5) . . ?
O6 P4 Pd2 119.3(5) . . ?
O6 P4 C55 105.6(8) . . ?
O6 P4 C61 105.5(8) . . ?
C55 P4 Pd2 107.7(4) . . ?
C55 P4 C61 110.0(8) . . ?
C61 P4 Pd2 108.5(6) . . ?
P3 O5 H5 109.8 . . ?
P4 O6 H5 109.2 . . ?
C38 O7 Pd2 89.2(6) . . ?
C38 O8 Pd2 90.0(6) . . ?
O7 C38 Pd2 60.3(5) . . ?
O7 C38 O8 119.6(8) . . ?
O7 C38 C39 122.1(8) . . ?
O8 C38 Pd2 59.4(5) . . ?
O8 C38 C39 118.2(9) . . ?
C39 C38 Pd2 177.6(7) . . ?
C40 C39 C38 115.2(8) . . ?
C52 C39 C38 124.3(8) . . ?
C52 C39 C40 120.5(8) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(10) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(10) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 121.8(11) . . ?
C53 C42 C41 118.5(9) . . ?
C53 C42 C43 119.7(11) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(13) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 118.4 . . ?
C43 C44 C45 123.1(12) . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 123.2(13) . . ?
C46 C45 C54 119.9(14) . . ?
C54 C45 C44 116.9(11) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(14) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.4(14) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 119.1(16) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 122.5(12) . . ?
C48 C49 C54 120.4(12) . . ?
C54 C49 C50 117.1(9) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(10) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C52 122.1(9) . . ?
C52 C51 H51 118.9 . . ?
C39 C52 C51 124.7(8) . . ?
C39 C52 C53 118.1(8) . . ?
C53 C52 C51 117.2(8) . . ?
C42 C53 C52 121.6(9) . . ?
C42 C53 C54 118.4(9) . . ?
C54 C53 C52 120.0(9) . . ?
C45 C54 C49 118.4(10) . . ?
C45 C54 C53 120.1(10) . . ?
C49 C54 C53 121.5(9) . . ?
C56 C55 P4 121.7(10) . . ?
C60 C55 P4 120.1(15) . . ?
C60 C55 C56 118.2(16) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(18) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119(2) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120(2) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120(3) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.5 . . ?
C59 C60 C55 121(3) . . ?
C59 C60 H60 119.5 . . ?
C62 C61 P4 113.1(11) . . ?
C62 C61 C63 109.7(17) . . ?
C62 C61 C64 111(2) . . ?
C63 C61 P4 108.3(15) . . ?
C63 C61 C64 108.5(17) . . ?
C64 C61 P4 105.8(13) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 P3 122.8(7) . . ?
C70 C65 C66 120.0 . . ?
C66 C65 P3 117.2(7) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C72 C71 P3 108.0(12) . . ?
C72 C71 C73 108.8(15) . . ?
C72 C71 C74 112.5(15) . . ?
C73 C71 P3 111.2(11) . . ?
C73 C71 C74 111.3(16) . . ?
C74 C71 P3 105.0(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
P5 Pd3 C75 134.7(2) . . ?
P6 Pd3 P5 90.93(12) . . ?
P6 Pd3 C75 134.4(2) . . ?
O11 Pd3 P5 164.9(2) . . ?
O11 Pd3 P6 104.0(2) . . ?
O11 Pd3 C75 30.3(3) . . ?
O12 Pd3 P5 104.1(3) . . ?
O12 Pd3 P6 164.9(2) . . ?
O12 Pd3 O11 61.0(3) . . ?
O12 Pd3 C75 30.7(3) . . ?
O9 P5 Pd3 119.2(4) . . ?
O9 P5 C102 105.2(6) . . ?
O9 P5 C108 105.5(7) . . ?
C102 P5 Pd3 109.3(4) . . ?
C102 P5 C108 107.8(8) . . ?
C108 P5 Pd3 109.3(5) . . ?
O10 P6 Pd3 119.6(4) . . ?
O10 P6 C92 105.3(7) . . ?
O10 P6 C98 105.3(7) . . ?
C92 P6 Pd3 109.5(4) . . ?
C92 P6 C98 109.6(7) . . ?
C98 P6 Pd3 107.2(6) . . ?
P5 O9 H9A 110.9 . . ?
P6 O10 H9A 110.2 . . ?
C75 O11 Pd3 90.0(6) . . ?
C75 O12 Pd3 89.8(6) . . ?
O11 C75 Pd3 59.6(5) . . ?
O11 C75 O12 119.1(8) . . ?
O11 C75 C76 122.5(8) . . ?
O12 C75 Pd3 59.5(5) . . ?
O12 C75 C76 118.4(8) . . ?
C76 C75 Pd3 177.1(7) . . ?
C77 C76 C75 116.8(9) . . ?
C77 C76 C89 119.6(8) . . ?
C89 C76 C75 123.5(8) . . ?
C76 C77 H77 118.5 . . ?
C76 C77 C78 122.9(11) . . ?
C78 C77 H77 118.5 . . ?
C77 C78 H78 120.5 . . ?
C77 C78 C79 119.0(10) . . ?
C79 C78 H78 120.5 . . ?
C78 C79 C80 122.2(10) . . ?
C90 C79 C78 119.5(9) . . ?
C90 C79 C80 118.2(11) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 C79 122.0(12) . . ?
C81 C80 H80 119.0 . . ?
C80 C81 H81 118.7 . . ?
C80 C81 C82 122.6(11) . . ?
C82 C81 H81 118.7 . . ?
C83 C82 C81 123.1(12) . . ?
C83 C82 C91 119.7(14) . . ?
C91 C82 C81 117.1(11) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.9(14) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.7(15) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 119.5 . . ?
C86 C85 C84 120.9(17) . . ?
C86 C85 H85 119.5 . . ?
C85 C86 C87 123.4(13) . . ?
C85 C86 C91 120.1(12) . . ?
C91 C86 C87 116.5(10) . . ?
C86 C87 H87 118.7 . . ?
C88 C87 C86 122.7(10) . . ?
C88 C87 H87 118.7 . . ?
C87 C88 H88 118.6 . . ?
C87 C88 C89 122.7(9) . . ?
C89 C88 H88 118.6 . . ?
C76 C89 C88 125.6(8) . . ?
C76 C89 C90 119.1(8) . . ?
C90 C89 C88 115.3(8) . . ?
C79 C90 C89 119.8(9) . . ?
C79 C90 C91 118.5(8) . . ?
C91 C90 C89 121.7(9) . . ?
C82 C91 C86 117.5(11) . . ?
C82 C91 C90 121.4(11) . . ?
C90 C91 C86 121.1(9) . . ?
C93 C92 P6 122.6(11) . . ?
C97 C92 P6 120.6(12) . . ?
C97 C92 C93 116.7(15) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.1(16) . . ?
C94 C93 H93 118.9 . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 121(2) . . ?
C95 C94 H94 119.5 . . ?
C94 C95 H95 121.3 . . ?
C94 C95 C96 117.5(17) . . ?
C96 C95 H95 121.3 . . ?
C95 C96 H96 118.7 . . ?
C97 C96 C95 122.7(18) . . ?
C97 C96 H96 118.7 . . ?
C92 C97 H97 120.0 . . ?
C96 C97 C92 119.9(17) . . ?
C96 C97 H97 120.0 . . ?
C99 C98 P6 112.0(10) . . ?
C100 C98 P6 109.7(14) . . ?
C100 C98 C99 108.1(16) . . ?
C101 C98 P6 109.5(14) . . ?
C101 C98 C99 109.6(19) . . ?
C101 C98 C100 107.8(15) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 P5 120.8(11) . . ?
C103 C102 C107 118.4(13) . . ?
C107 C102 P5 120.7(11) . . ?
C102 C103 H103 118.7 . . ?
C102 C103 C104 122.5(16) . . ?
C104 C103 H103 118.7 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.1(16) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.7(17) . . ?
C106 C105 H105 119.6 . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.2(19) . . ?
C107 C106 H106 119.9 . . ?
C102 C107 C106 117.8(15) . . ?
C102 C107 H107 121.1 . . ?
C106 C107 H107 121.1 . . ?
C109 C108 P5 109.3(14) . . ?
C109 C108 C110 110.0(18) . . ?
C109 C108 C111 110.2(17) . . ?
C110 C108 P5 113.2(14) . . ?
C110 C108 C111 105.3(16) . . ?
C111 C108 P5 108.8(12) . . ?
C108 C109 H10G 109.5 . . ?
C108 C109 H10H 109.5 . . ?
C108 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
P7 Pd4 P8 91.41(14) . . ?
P7 Pd4 C112 133.2(3) . . ?
P8 Pd4 C112 135.4(3) . . ?
O15 Pd4 P7 102.4(3) . . ?
O15 Pd4 P8 166.0(3) . . ?
O15 Pd4 O16 61.1(4) . . ?
O15 Pd4 C112 30.8(4) . . ?
O16 Pd4 P7 163.5(3) . . ?
O16 Pd4 P8 105.0(3) . . ?
O16 Pd4 C112 30.4(4) . . ?
O14 P7 Pd4 119.5(5) . . ?
O14 P7 C129 105.9(7) . . ?
O14 P7 C135 105.6(8) . . ?
C129 P7 Pd4 107.8(4) . . ?
C129 P7 C135 107.1(7) . . ?
C135 P7 Pd4 110.3(6) . . ?
O13 P8 Pd4 118.1(5) . . ?
O13 P8 C139 103.9(9) . . ?
O13 P8 C145 104.0(12) . . ?
C139 P8 Pd4 113.2(6) . . ?
C139 P8 C145 106.9(10) . . ?
C145 P8 Pd4 109.7(7) . . ?
P8 O13 H13A 109.2 . . ?
P7 O14 H13A 109.6 . . ?
C112 O15 Pd4 90.7(7) . . ?
C112 O16 Pd4 89.5(8) . . ?
O15 C112 Pd4 58.5(6) . . ?
O15 C112 C113 119.6(11) . . ?
O16 C112 Pd4 60.0(6) . . ?
O16 C112 O15 118.4(11) . . ?
O16 C112 C113 122.0(12) . . ?
C113 C112 Pd4 176.6(10) . . ?
C114 C113 C112 116.6(12) . . ?
C126 C113 C112 124.9(11) . . ?
C126 C113 C114 118.3(12) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 C113 122.9(14) . . ?
C115 C114 H114 118.6 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(14) . . ?
C116 C115 H115 119.9 . . ?
C115 C116 C117 119.9(17) . . ?
C115 C116 C127 118.6(12) . . ?
C127 C116 C117 121.3(17) . . ?
C116 C117 H117 119.0 . . ?
C118 C117 C116 122(2) . . ?
C118 C117 H117 119.0 . . ?
C117 C118 H118 119.0 . . ?
C117 C118 C119 122.0(17) . . ?
C119 C118 H118 119.0 . . ?
C120 C119 C118 124.8(18) . . ?
C120 C119 C128 118.3(19) . . ?
C128 C119 C118 116.8(16) . . ?
C119 C120 H120 119.9 . . ?
C119 C120 C121 120.2(19) . . ?
C121 C120 H120 119.9 . . ?
C120 C121 H121 117.6 . . ?
C122 C121 C120 125(2) . . ?
C122 C121 H121 117.6 . . ?
C121 C122 H122 122.2 . . ?
C121 C122 C123 116(2) . . ?
C123 C122 H122 122.2 . . ?
C122 C123 C124 120.0(15) . . ?
C128 C123 C122 120.9(15) . . ?
C128 C123 C124 119.0(13) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.5(13) . . ?
C125 C124 H124 120.2 . . ?
C124 C125 H125 118.1 . . ?
C124 C125 C126 123.9(14) . . ?
C126 C125 H125 118.1 . . ?
C113 C126 C125 125.0(12) . . ?
C113 C126 C127 118.8(11) . . ?
C127 C126 C125 116.2(12) . . ?
C116 C127 C126 121.1(12) . . ?
C116 C127 C128 118.2(12) . . ?
C128 C127 C126 120.7(11) . . ?
C123 C128 C119 120.0(15) . . ?
C123 C128 C127 120.6(12) . . ?
C127 C128 C119 119.4(14) . . ?
C134 C129 P7 118.6(6) . . ?
C134 C129 C130 120.0 . . ?
C130 C129 P7 121.4(6) . . ?
C129 C134 H134 120.0 . . ?
C133 C134 C129 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 H131 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C136 C135 P7 112.3(13) . . ?
C136 C135 C137 108.1(19) . . ?
C137 C135 P7 106.6(16) . . ?
C138 C135 P7 105.6(18) . . ?
C138 C135 C136 110.4(19) . . ?
C138 C135 C137 114(2) . . ?
C135 C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
C135 C136 H13D 109.5 . . ?
H13B C136 H13C 109.5 . . ?
H13B C136 H13D 109.5 . . ?
H13C C136 H13D 109.5 . . ?
C135 C137 H13E 109.5 . . ?
C135 C137 H13F 109.5 . . ?
C135 C137 H13G 109.5 . . ?
H13E C137 H13F 109.5 . . ?
H13E C137 H13G 109.5 . . ?
H13F C137 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
C135 C138 H13J 109.5 . . ?
H13H C138 H13I 109.5 . . ?
H13H C138 H13J 109.5 . . ?
H13I C138 H13J 109.5 . . ?
C140 C139 P8 122.8(16) . . ?
C140 C139 C144 118.8(19) . . ?
C144 C139 P8 118.4(16) . . ?
C139 C140 H140 119.7 . . ?
C139 C140 C141 121(2) . . ?
C141 C140 H140 119.7 . . ?
C140 C141 H141 117.8 . . ?
C142 C141 C140 124(3) . . ?
C142 C141 H141 117.8 . . ?
C141 C142 H142 119.7 . . ?
C141 C142 C143 121(3) . . ?
C143 C142 H142 119.7 . . ?
C142 C143 H143 121.5 . . ?
C142 C143 C144 117(2) . . ?
C144 C143 H143 121.5 . . ?
C139 C144 C143 118(2) . . ?
C139 C144 H144 121.0 . . ?
C143 C144 H144 121.0 . . ?
C146 C145 P8 108(2) . . ?
C146 C145 C147 115(2) . . ?
C146 C145 C148 110(2) . . ?
C147 C145 P8 107.1(17) . . ?
C147 C145 C148 114(3) . . ?
C148 C145 P8 102(2) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14H 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?

_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 0.055 0.500 178.3 30.1 ?
2 0.000 0.305 0.000 187.8 36.8 ?
3 0.098 0.298 0.238 11.5 0.0 ?
4 -0.098 0.298 0.762 11.5 0.0 ?
5 0.000 0.577 0.500 273.7 32.4 ?
6 0.000 0.776 0.000 303.5 41.1 ?
7 0.175 0.056 0.725 7.1 0.0 ?
8 0.500 0.077 0.000 273.7 32.4 ?
9 0.500 0.276 0.500 303.5 41.1 ?
10 0.500 0.805 0.500 187.8 36.8 ?
11 0.500 0.555 0.000 178.3 30.0 ?
12 0.325 0.556 0.775 7.1 0.0 ?
13 0.402 0.798 0.262 11.5 0.0 ?
14 0.598 0.798 0.738 11.5 0.0 ?
15 0.675 0.556 0.225 7.1 0.0 ?
16 0.825 0.056 0.275 7.1 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.306
_oxdiff_exptl_absorpt_empirical_full_min 0.799
