# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Moris558b
_database_code_depnum_ccdc_archive 'CCDC 1893471'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Schulich Faculty of Chemistry, Technion-Israel Institute of Technology
Israel
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'Moris558b (Mingyuan Li)'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H52 N3 O P Pd, 1.5(C6 H6)'
_chemical_formula_sum            'C46 H61 N3 O P Pd'
_chemical_formula_weight         809.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.510(7)
_cell_length_b                   10.817(5)
_cell_length_c                   24.396(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.031(11)
_cell_angle_gamma                90
_cell_volume                     4303(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7830
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.410
_cell_measurement_theta_min      1.249
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.410
_diffrn_reflns_theta_min         1.249
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5618
_reflns_number_total             7830
_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       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Fitted hexagon refined as free rotating group:
 C38(C39,C40,C41,C42,C43)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62270(2) 0.91186(2) 0.80937(2) 0.02895(9) Uani 1 1 d . . . . .
P1 P 0.53610(5) 1.02496(10) 0.75286(4) 0.0414(3) Uani 1 1 d . . . . .
O1 O 0.54129(12) 0.8933(2) 0.86778(8) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.70075(13) 0.8117(2) 0.87652(9) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.84249(14) 0.8709(2) 0.89628(9) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.77621(14) 0.8701(3) 0.96721(9) 0.0269(6) Uani 1 1 d . . . . .
C1 C 0.76538(17) 0.8474(3) 0.90995(11) 0.0236(7) Uani 1 1 d . . . . .
C2 C 0.89652(18) 0.9084(3) 0.94251(12) 0.0302(8) Uani 1 1 d . . . . .
H2 H 0.9524 0.9301 0.9433 0.036 Uiso 1 1 calc R . . . .
C3 C 0.85645(18) 0.9085(3) 0.98545(13) 0.0319(8) Uani 1 1 d . . . . .
H3 H 0.8786 0.9310 1.0224 0.038 Uiso 1 1 calc R . . . .
C4 C 0.86508(17) 0.8666(3) 0.84150(12) 0.0269(7) Uani 1 1 d . . . . .
C5 C 0.88346(18) 0.9798(3) 0.81812(12) 0.0308(8) Uani 1 1 d . . . . .
C6 C 0.91044(19) 0.9746(4) 0.76706(13) 0.0406(9) Uani 1 1 d . . . . .
H6 H 0.9231 1.0491 0.7496 0.049 Uiso 1 1 calc R . . . .
C7 C 0.9191(2) 0.8633(4) 0.74135(14) 0.0429(9) Uani 1 1 d . . . . .
H7 H 0.9387 0.8619 0.7068 0.051 Uiso 1 1 calc R . . . .
C8 C 0.8997(2) 0.7548(4) 0.76491(14) 0.0439(10) Uani 1 1 d . . . . .
H8 H 0.9043 0.6792 0.7458 0.053 Uiso 1 1 calc R . . . .
C9 C 0.87338(18) 0.7533(3) 0.81657(12) 0.0330(8) Uani 1 1 d . . . . .
C10 C 0.8727(2) 1.1034(3) 0.84490(14) 0.0385(9) Uani 1 1 d . . . . .
H10 H 0.8507 1.0870 0.8801 0.046 Uiso 1 1 calc R . . . .
C11 C 0.8105(3) 1.1846(5) 0.80858(19) 0.0771(14) Uani 1 1 d . . . . .
H11A H 0.8319 1.2067 0.7746 0.116 Uiso 1 1 calc GR . . . .
H11B H 0.8008 1.2599 0.8289 0.116 Uiso 1 1 calc GR . . . .
H11C H 0.7588 1.1393 0.7989 0.116 Uiso 1 1 calc GR . . . .
C12 C 0.9546(2) 1.1708(4) 0.8604(2) 0.0687(13) Uani 1 1 d . . . . .
H12A H 0.9934 1.1172 0.8840 0.103 Uiso 1 1 calc GR . . . .
H12B H 0.9462 1.2469 0.8805 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.9768 1.1913 0.8265 0.103 Uiso 1 1 calc GR . . . .
C13 C 0.8540(2) 0.6303(3) 0.84173(15) 0.0404(9) Uani 1 1 d . . . . .
H13 H 0.8429 0.6478 0.8801 0.048 Uiso 1 1 calc R . . . .
C14 C 0.7763(2) 0.5726(4) 0.80978(18) 0.0600(12) Uani 1 1 d . . . . .
H14A H 0.7309 0.6316 0.8078 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.7627 0.4975 0.8289 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.7855 0.5515 0.7722 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.9270(3) 0.5401(4) 0.8472(2) 0.0702(14) Uani 1 1 d . . . . .
H15A H 0.9358 0.5135 0.8102 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.9151 0.4678 0.8689 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.9764 0.5815 0.8661 0.105 Uiso 1 1 calc GR . . . .
C16 C 0.70920(17) 0.9006(3) 0.99792(12) 0.0294(8) Uani 1 1 d . . . . .
C17 C 0.66895(19) 1.0128(3) 0.98664(12) 0.0335(8) Uani 1 1 d . . . . .
C18 C 0.6070(2) 1.0412(4) 1.01743(14) 0.0465(10) Uani 1 1 d . . . . .
H18 H 0.5768 1.1157 1.0101 0.056 Uiso 1 1 calc R . . . .
C19 C 0.5890(2) 0.9629(4) 1.05811(15) 0.0507(11) Uani 1 1 d . . . . .
H19 H 0.5465 0.9836 1.0786 0.061 Uiso 1 1 calc R . . . .
C20 C 0.6319(2) 0.8551(4) 1.06942(14) 0.0479(10) Uani 1 1 d . . . . .
H20 H 0.6187 0.8029 1.0981 0.058 Uiso 1 1 calc R . . . .
C21 C 0.69425(19) 0.8195(3) 1.04024(12) 0.0345(8) Uani 1 1 d . . . . .
C22 C 0.6936(2) 1.1085(3) 0.94628(14) 0.0427(9) Uani 1 1 d . . . . .
H22 H 0.7237 1.0638 0.9198 0.051 Uiso 1 1 calc R . . . .
C23 C 0.7531(3) 1.2017(4) 0.97780(19) 0.0716(13) Uani 1 1 d . . . . .
H23A H 0.7254 1.2476 1.0041 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.7717 1.2595 0.9514 0.107 Uiso 1 1 calc GR . . . .
H23C H 0.8005 1.1578 0.9981 0.107 Uiso 1 1 calc GR . . . .
C24 C 0.6217(2) 1.1737(4) 0.91229(16) 0.0577(11) Uani 1 1 d . . . . .
H24A H 0.5829 1.1123 0.8940 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.6413 1.2256 0.8842 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.5941 1.2256 0.9367 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.7443(2) 0.7050(4) 1.05579(13) 0.0442(10) Uani 1 1 d . . . . .
H25 H 0.7660 0.6765 1.0219 0.053 Uiso 1 1 calc R . . . .
C26 C 0.8183(2) 0.7298(5) 1.10111(15) 0.0602(12) Uani 1 1 d . . . . .
H26A H 0.8508 0.7981 1.0895 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.8524 0.6553 1.1069 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.7990 0.7519 1.1358 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.6946(3) 0.5970(4) 1.07545(16) 0.0662(13) Uani 1 1 d . . . . .
H27A H 0.6875 0.6107 1.1141 0.099 Uiso 1 1 calc GR . . . .
H27B H 0.7241 0.5192 1.0726 0.099 Uiso 1 1 calc GR . . . .
H27C H 0.6407 0.5926 1.0521 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.64058(17) 0.7402(3) 0.90070(11) 0.0254(7) Uani 1 1 d . . . . .
C29 C 0.6592(2) 0.6268(3) 0.92410(12) 0.0332(8) Uani 1 1 d . . . . .
H29 H 0.7135 0.5955 0.9265 0.040 Uiso 1 1 calc R . . . .
C30 C 0.5996(2) 0.5559(3) 0.94467(13) 0.0410(9) Uani 1 1 d . . . . .
H30 H 0.6124 0.4767 0.9605 0.049 Uiso 1 1 calc R . . . .
C31 C 0.5214(2) 0.6043(4) 0.94138(13) 0.0438(10) Uani 1 1 d . . . . .
H31 H 0.4808 0.5590 0.9564 0.053 Uiso 1 1 calc R . . . .
C32 C 0.50154(19) 0.7172(4) 0.91673(12) 0.0369(9) Uani 1 1 d . . . . .
H32 H 0.4472 0.7476 0.9148 0.044 Uiso 1 1 calc R . . . .
C33 C 0.55957(18) 0.7886(3) 0.89438(11) 0.0295(8) Uani 1 1 d . . . . .
C34 C 0.68972(19) 0.9004(3) 0.74603(12) 0.0379(9) Uani 1 1 d . . . . .
H34A H 0.6550 0.8687 0.7127 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.7362 0.8444 0.7566 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.7101 0.9827 0.7383 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.4883(3) 0.9557(5) 0.68813(16) 0.0736(14) Uani 1 1 d . . . . .
H35A H 0.5307 0.9325 0.6661 0.110 Uiso 1 1 calc GR . . . .
H35B H 0.4507 1.0154 0.6673 0.110 Uiso 1 1 calc GR . . . .
H35C H 0.4577 0.8819 0.6960 0.110 Uiso 1 1 calc GR . . . .
C36 C 0.5772(2) 1.1689(4) 0.73152(16) 0.0569(11) Uani 1 1 d . . . . .
H36A H 0.6032 1.2144 0.7644 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.5327 1.2187 0.7113 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.6179 1.1516 0.7073 0.085 Uiso 1 1 calc GR . . . .
C37 C 0.4490(2) 1.0759(5) 0.78411(18) 0.0772(16) Uani 1 1 d . . . . .
H37A H 0.4174 1.0038 0.7928 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.4141 1.1298 0.7581 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.4686 1.1215 0.8183 0.116 Uiso 1 1 calc GR . . . .
C38 C 0.1359(2) 0.9215(4) 0.84607(14) 0.0993(19) Uani 1 1 d . . . . .
H38 H 0.0995 0.9900 0.8419 0.119 Uiso 1 1 calc R . . . .
C39 C 0.10618(14) 0.8036(4) 0.85377(14) 0.0977(19) Uani 1 1 d G . . . .
H39 H 0.0495 0.7916 0.8549 0.117 Uiso 1 1 calc R . . . .
C40 C 0.1594(2) 0.7032(3) 0.85988(14) 0.0885(17) Uani 1 1 d G . . . .
H40 H 0.1391 0.6226 0.8651 0.106 Uiso 1 1 calc R . . . .
C41 C 0.2424(2) 0.7208(3) 0.85829(12) 0.0778(15) Uani 1 1 d G . . . .
H41 H 0.2788 0.6522 0.8625 0.093 Uiso 1 1 calc R . . . .
C42 C 0.27218(14) 0.8387(3) 0.85058(12) 0.0684(13) Uani 1 1 d G . . . .
H42 H 0.3289 0.8507 0.8495 0.082 Uiso 1 1 calc R . . . .
C43 C 0.2189(2) 0.9390(3) 0.84447(13) 0.0842(16) Uani 1 1 d G . . . .
H43 H 0.2393 1.0196 0.8392 0.101 Uiso 1 1 calc R . . . .
C44 C -0.0270(3) 1.1175(5) 0.5036(2) 0.0785(15) Uani 1 1 d . . . . .
H44 H -0.0456 1.2002 0.5060 0.094 Uiso 1 1 calc R . . . .
C45 C 0.0528(3) 1.0958(5) 0.4985(2) 0.0793(16) Uani 1 1 d . . . . .
H45 H 0.0893 1.1633 0.4975 0.095 Uiso 1 1 calc R . . . .
C46 C 0.0804(3) 0.9781(5) 0.4949(2) 0.0746(14) Uani 1 1 d . . . . .
H46 H 0.1360 0.9628 0.4913 0.089 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 2.1960(11) . ?
Pd1 O1 2.1162(18) . ?
Pd1 N1 2.204(2) . ?
Pd1 C34 2.041(3) . ?
P1 C35 1.813(4) . ?
P1 C36 1.807(4) . ?
P1 C37 1.815(3) . ?
O1 C33 1.317(4) . ?
N1 C1 1.296(4) . ?
N1 C28 1.455(3) . ?
N2 C1 1.389(3) . ?
N2 C2 1.384(4) . ?
N2 C4 1.444(3) . ?
N3 C1 1.402(4) . ?
N3 C3 1.393(4) . ?
N3 C16 1.468(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.324(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 C9 1.385(5) . ?
C5 C6 1.388(4) . ?
C5 C10 1.511(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C9 C13 1.520(5) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(6) . ?
C10 C12 1.531(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.525(5) . ?
C13 C15 1.540(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(5) . ?
C16 C21 1.406(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.527(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(4) . ?
C21 C25 1.504(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(5) . ?
C22 C24 1.512(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.538(5) . ?
C25 C27 1.546(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.368(4) . ?
C28 C33 1.422(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.402(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.361(6) . ?
C44 C46 1.364(6) 3_576 ?
C45 H45 0.9500 . ?
C45 C46 1.360(7) . ?
C46 C44 1.364(6) 3_576 ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 N1 171.03(6) . . ?
O1 Pd1 P1 93.21(7) . . ?
O1 Pd1 N1 79.15(8) . . ?
C34 Pd1 P1 86.29(10) . . ?
C34 Pd1 O1 168.89(12) . . ?
C34 Pd1 N1 102.11(11) . . ?
C35 P1 Pd1 117.93(17) . . ?
C35 P1 C37 103.1(2) . . ?
C36 P1 Pd1 115.08(14) . . ?
C36 P1 C35 103.7(2) . . ?
C36 P1 C37 102.6(2) . . ?
C37 P1 Pd1 112.69(14) . . ?
C33 O1 Pd1 107.04(16) . . ?
C1 N1 Pd1 130.5(2) . . ?
C1 N1 C28 116.8(2) . . ?
C28 N1 Pd1 101.88(17) . . ?
C1 N2 C4 126.6(3) . . ?
C2 N2 C1 110.8(2) . . ?
C2 N2 C4 122.5(2) . . ?
C1 N3 C16 124.0(2) . . ?
C3 N3 C1 109.7(2) . . ?
C3 N3 C16 121.7(2) . . ?
N1 C1 N2 126.8(2) . . ?
N1 C1 N3 130.0(2) . . ?
N2 C1 N3 103.2(3) . . ?
N2 C2 H2 126.1 . . ?
C3 C2 N2 107.9(2) . . ?
C3 C2 H2 126.1 . . ?
N3 C3 H3 125.8 . . ?
C2 C3 N3 108.4(3) . . ?
C2 C3 H3 125.8 . . ?
C5 C4 N2 116.8(3) . . ?
C9 C4 N2 119.6(3) . . ?
C9 C4 C5 123.4(2) . . ?
C4 C5 C10 123.2(2) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 120.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 116.9(3) . . ?
C4 C9 C13 123.7(3) . . ?
C8 C9 C13 119.3(3) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 111.9(3) . . ?
C5 C10 C12 111.6(3) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 110.9(3) . . ?
C12 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.1 . . ?
C9 C13 C14 111.4(3) . . ?
C9 C13 C15 112.2(3) . . ?
C14 C13 H13 107.1 . . ?
C14 C13 C15 111.6(3) . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 118.1(3) . . ?
C17 C16 C21 123.8(3) . . ?
C21 C16 N3 117.9(3) . . ?
C16 C17 C18 117.0(3) . . ?
C16 C17 C22 123.5(3) . . ?
C18 C17 C22 119.3(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(3) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C25 123.1(3) . . ?
C20 C21 C16 115.6(3) . . ?
C20 C21 C25 121.2(3) . . ?
C17 C22 H22 107.4 . . ?
C17 C22 C23 109.8(3) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 C17 113.9(3) . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 110.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.4 . . ?
C21 C25 C26 112.4(3) . . ?
C21 C25 C27 113.8(3) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 108.0(3) . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 121.5(3) . . ?
C29 C28 C33 121.4(3) . . ?
C33 C28 N1 116.8(3) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
O1 C33 C28 120.6(3) . . ?
O1 C33 C32 123.1(3) . . ?
C32 C33 C28 116.3(3) . . ?
Pd1 C34 H34A 109.5 . . ?
Pd1 C34 H34B 109.5 . . ?
Pd1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C43 120.0 . . ?
C43 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C46 120.7(5) . 3_576 ?
C46 C44 H44 119.7 3_576 . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C46 H46 120.5 3_576 . ?
C45 C46 C44 118.9(5) . 3_576 ?
C45 C46 H46 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C33 C28 27.9(3) . . . . ?
Pd1 O1 C33 C32 -150.5(2) . . . . ?
Pd1 N1 C1 N2 -70.2(4) . . . . ?
Pd1 N1 C1 N3 110.7(3) . . . . ?
Pd1 N1 C28 C29 148.4(2) . . . . ?
Pd1 N1 C28 C33 -26.0(3) . . . . ?
N1 C28 C29 C30 -176.6(3) . . . . ?
N1 C28 C33 O1 0.0(4) . . . . ?
N1 C28 C33 C32 178.5(3) . . . . ?
N2 C2 C3 N3 0.5(4) . . . . ?
N2 C4 C5 C6 175.8(3) . . . . ?
N2 C4 C5 C10 -6.1(4) . . . . ?
N2 C4 C9 C8 -176.6(3) . . . . ?
N2 C4 C9 C13 4.7(5) . . . . ?
N3 C16 C17 C18 -178.3(3) . . . . ?
N3 C16 C17 C22 -3.2(5) . . . . ?
N3 C16 C21 C20 177.8(3) . . . . ?
N3 C16 C21 C25 0.9(5) . . . . ?
C1 N1 C28 C29 -63.5(4) . . . . ?
C1 N1 C28 C33 122.1(3) . . . . ?
C1 N2 C2 C3 0.5(4) . . . . ?
C1 N2 C4 C5 110.7(3) . . . . ?
C1 N2 C4 C9 -73.9(4) . . . . ?
C1 N3 C3 C2 -1.2(4) . . . . ?
C1 N3 C16 C17 -66.7(4) . . . . ?
C1 N3 C16 C21 118.6(3) . . . . ?
C2 N2 C1 N1 179.5(3) . . . . ?
C2 N2 C1 N3 -1.2(3) . . . . ?
C2 N2 C4 C5 -64.9(4) . . . . ?
C2 N2 C4 C9 110.5(4) . . . . ?
C3 N3 C1 N1 -179.2(3) . . . . ?
C3 N3 C1 N2 1.5(3) . . . . ?
C3 N3 C16 C17 86.7(4) . . . . ?
C3 N3 C16 C21 -88.0(4) . . . . ?
C4 N2 C1 N1 3.4(5) . . . . ?
C4 N2 C1 N3 -177.2(3) . . . . ?
C4 N2 C2 C3 176.7(3) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C10 C11 -118.1(4) . . . . ?
C4 C5 C10 C12 116.9(4) . . . . ?
C4 C9 C13 C14 108.9(4) . . . . ?
C4 C9 C13 C15 -125.1(4) . . . . ?
C5 C4 C9 C8 -1.5(5) . . . . ?
C5 C4 C9 C13 179.7(3) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C5 C10 C11 59.9(4) . . . . ?
C6 C5 C10 C12 -65.1(4) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 C4 2.3(5) . . . . ?
C7 C8 C9 C13 -178.9(3) . . . . ?
C8 C9 C13 C14 -69.9(4) . . . . ?
C8 C9 C13 C15 56.2(5) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
C9 C4 C5 C10 178.7(3) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C16 N3 C1 N1 -23.1(5) . . . . ?
C16 N3 C1 N2 157.6(3) . . . . ?
C16 N3 C3 C2 -158.0(3) . . . . ?
C16 C17 C18 C19 2.1(5) . . . . ?
C16 C17 C22 C23 -92.9(4) . . . . ?
C16 C17 C22 C24 142.2(3) . . . . ?
C16 C21 C25 C26 90.0(4) . . . . ?
C16 C21 C25 C27 -146.8(3) . . . . ?
C17 C16 C21 C20 3.4(5) . . . . ?
C17 C16 C21 C25 -173.5(3) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C17 C22 C23 82.1(4) . . . . ?
C18 C17 C22 C24 -42.8(5) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 C16 -1.0(5) . . . . ?
C19 C20 C21 C25 175.9(4) . . . . ?
C20 C21 C25 C26 -86.7(4) . . . . ?
C20 C21 C25 C27 36.5(5) . . . . ?
C21 C16 C17 C18 -4.0(5) . . . . ?
C21 C16 C17 C22 171.1(3) . . . . ?
C22 C17 C18 C19 -173.2(3) . . . . ?
C28 N1 C1 N2 152.6(3) . . . . ?
C28 N1 C1 N3 -26.5(5) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C29 C28 C33 O1 -174.5(3) . . . . ?
C29 C28 C33 C32 4.1(4) . . . . ?
C29 C30 C31 C32 2.4(5) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 O1 176.0(3) . . . . ?
C31 C32 C33 C28 -2.5(4) . . . . ?
C33 C28 C29 C30 -2.4(5) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C44 C45 C46 C44 -0.1(9) . . . 3_576 ?
C46 C44 C45 C46 0.1(9) 3_576 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris565b
_database_code_depnum_ccdc_archive 'CCDC 1893472'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Schulich Faculty of Chemistry, Technion-Israel Institute of Technology
Israel
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'Moris565b (Mingyuan Li)'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H62 N3 O Pd, C H2 Cl2'
_chemical_formula_sum            'C79 H64 Cl2 N3 O Pd'
_chemical_formula_weight         1248.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1555(12)
_cell_length_b                   13.2102(14)
_cell_length_c                   21.891(2)
_cell_angle_alpha                75.266(2)
_cell_angle_beta                 86.560(2)
_cell_angle_gamma                88.068(2)
_cell_volume                     3113.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10774
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.360
_cell_measurement_theta_min      0.963
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36061
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         0.963
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7610
_reflns_number_total             10774
_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       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         10774
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+2.1373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Sof(C77)=1-FVAR(1)
 Sof(C77A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C44(H44), C57(H57), C76(H76), C78(H78)
4.b Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C71(H71), C72(H72), C73(H73), C74(H74)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.04632(3) 0.50920(3) 0.62411(2) 0.03588(14) Uani 1 1 d . U . . .
O1 O -0.0795(3) 0.3526(2) 0.63787(14) 0.0394(8) Uani 1 1 d . U . . .
N1 N 0.0365(3) 0.4479(2) 0.71331(14) 0.0210(7) Uani 1 1 d . U . . .
N2 N 0.1896(3) 0.5594(2) 0.73081(14) 0.0209(7) Uani 1 1 d . U . . .
N3 N 0.2304(3) 0.3899(2) 0.76031(14) 0.0194(7) Uani 1 1 d . U . . .
C1 C 0.1431(3) 0.4625(3) 0.73319(16) 0.0193(8) Uani 1 1 d . U . . .
C2 C 0.3039(3) 0.5450(3) 0.75550(17) 0.0225(9) Uani 1 1 d . U . . .
H2 H 0.3550 0.5990 0.7591 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3285(3) 0.4432(3) 0.77302(17) 0.0218(9) Uani 1 1 d . U . . .
H3 H 0.4003 0.4118 0.7911 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1294(3) 0.6603(3) 0.71287(17) 0.0195(8) Uani 1 1 d . U . . .
C5 C 0.0260(3) 0.6800(3) 0.74903(17) 0.0216(9) Uani 1 1 d . U . . .
C6 C -0.0298(4) 0.7768(3) 0.73175(19) 0.0282(9) Uani 1 1 d . U . . .
H6 H -0.1004 0.7900 0.7552 0.034 Uiso 1 1 calc R . . . .
C7 C 0.0140(4) 0.8570(3) 0.68045(19) 0.0275(9) Uani 1 1 d . U . . .
C8 C 0.1179(4) 0.8364(3) 0.64789(18) 0.0259(9) Uani 1 1 d . U . . .
H8 H 0.1490 0.8899 0.6134 0.031 Uiso 1 1 calc R . . . .
C9 C 0.1796(3) 0.7396(3) 0.66355(17) 0.0227(9) Uani 1 1 d . U . . .
C10 C -0.0513(4) 0.9600(4) 0.6631(3) 0.0476(13) Uani 1 1 d . U . . .
H10A H -0.0925 0.9660 0.6240 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.0062 1.0168 0.6567 0.071 Uiso 1 1 calc GR . . . .
H10C H -0.1104 0.9649 0.6973 0.071 Uiso 1 1 calc GR . . . .
C11 C -0.0165(4) 0.5982(3) 0.80917(18) 0.0247(9) Uani 1 1 d . U . . .
H11 H -0.0126 0.5291 0.7982 0.030 Uiso 1 1 calc R . . . .
C12 C 0.0677(4) 0.5886(3) 0.86287(18) 0.0266(9) Uani 1 1 d . U . . .
C13 C 0.1504(4) 0.6635(4) 0.8648(2) 0.0387(11) Uani 1 1 d . U . . .
H13 H 0.1584 0.7243 0.8307 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2226(5) 0.6501(4) 0.9168(3) 0.0504(13) Uani 1 1 d . U . . .
H14 H 0.2783 0.7024 0.9179 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2132(5) 0.5631(4) 0.9655(2) 0.0490(13) Uani 1 1 d . U . . .
H15 H 0.2629 0.5541 1.0003 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1317(4) 0.4879(4) 0.9644(2) 0.0416(12) Uani 1 1 d . U . . .
H16 H 0.1248 0.4269 0.9985 0.050 Uiso 1 1 calc R . . . .
C17 C 0.0596(4) 0.5012(3) 0.91351(19) 0.0319(10) Uani 1 1 d . U . . .
H17 H 0.0032 0.4490 0.9133 0.038 Uiso 1 1 calc R . . . .
C18 C -0.1472(4) 0.6146(3) 0.83124(19) 0.0305(10) Uani 1 1 d . U . . .
C19 C -0.1786(5) 0.6799(4) 0.8706(2) 0.0455(12) Uani 1 1 d . U . . .
H19 H -0.1175 0.7162 0.8842 0.055 Uiso 1 1 calc R . . . .
C20 C -0.2960(6) 0.6934(5) 0.8903(3) 0.0702(18) Uani 1 1 d . U . . .
H20 H -0.3156 0.7390 0.9168 0.084 Uiso 1 1 calc R . . . .
C21 C -0.3842(6) 0.6407(6) 0.8714(3) 0.082(2) Uani 1 1 d . U . . .
H21 H -0.4654 0.6492 0.8853 0.098 Uiso 1 1 calc R . . . .
C22 C -0.3568(5) 0.5760(5) 0.8329(4) 0.0770(19) Uani 1 1 d . U . . .
H22 H -0.4189 0.5397 0.8201 0.092 Uiso 1 1 calc R . . . .
C23 C -0.2365(4) 0.5626(4) 0.8118(3) 0.0508(13) Uani 1 1 d . U . . .
H23 H -0.2175 0.5182 0.7845 0.061 Uiso 1 1 calc R . . . .
C24 C 0.3005(4) 0.7255(3) 0.62885(17) 0.0252(9) Uani 1 1 d . U . . .
H24 H 0.3171 0.6484 0.6374 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4046(4) 0.7724(3) 0.65425(17) 0.0284(10) Uani 1 1 d . U . . .
C26 C 0.5148(4) 0.7202(4) 0.6605(2) 0.0471(12) Uani 1 1 d . U . . .
H26 H 0.5235 0.6534 0.6517 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6137(5) 0.7652(5) 0.6796(3) 0.0604(15) Uani 1 1 d . U . . .
H27 H 0.6887 0.7285 0.6839 0.072 Uiso 1 1 calc R . . . .
C28 C 0.6030(5) 0.8608(5) 0.6919(3) 0.0603(15) Uani 1 1 d . U . . .
H28 H 0.6702 0.8907 0.7050 0.072 Uiso 1 1 calc R . . . .
C29 C 0.4957(5) 0.9137(5) 0.6856(3) 0.0564(14) Uani 1 1 d . U . . .
H29 H 0.4888 0.9813 0.6932 0.068 Uiso 1 1 calc R . . . .
C30 C 0.3966(4) 0.8696(4) 0.6680(2) 0.0413(11) Uani 1 1 d . U . . .
H30 H 0.3217 0.9065 0.6652 0.050 Uiso 1 1 calc R . . . .
C31 C 0.2975(4) 0.7673(3) 0.55683(18) 0.0275(9) Uani 1 1 d . U . . .
C32 C 0.2459(4) 0.7067(4) 0.5220(2) 0.0433(12) Uani 1 1 d . U . . .
H32 H 0.2125 0.6411 0.5431 0.052 Uiso 1 1 calc R . . . .
C33 C 0.2430(5) 0.7421(5) 0.4559(2) 0.0547(14) Uani 1 1 d . U . . .
H33 H 0.2071 0.7007 0.4326 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2923(5) 0.8370(4) 0.4250(2) 0.0486(13) Uani 1 1 d . U . . .
H34 H 0.2921 0.8602 0.3802 0.058 Uiso 1 1 calc R . . . .
C35 C 0.3409(5) 0.8971(4) 0.4584(2) 0.0486(13) Uani 1 1 d . U . . .
H35 H 0.3732 0.9631 0.4370 0.058 Uiso 1 1 calc R . . . .
C36 C 0.3436(4) 0.8626(4) 0.52394(19) 0.0386(11) Uani 1 1 d . U . . .
H36 H 0.3782 0.9057 0.5466 0.046 Uiso 1 1 calc R . . . .
C37 C 0.2285(3) 0.2760(3) 0.77126(17) 0.0173(8) Uani 1 1 d . U . . .
C38 C 0.2302(3) 0.2316(3) 0.71966(17) 0.0184(8) Uani 1 1 d . U . . .
C39 C 0.2183(3) 0.1248(3) 0.73148(18) 0.0236(9) Uani 1 1 d . U . . .
H39 H 0.2176 0.0940 0.6967 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2073(4) 0.0600(3) 0.79279(18) 0.0240(9) Uani 1 1 d . U . . .
C41 C 0.2175(3) 0.1057(3) 0.84249(18) 0.0230(9) Uani 1 1 d . U . . .
H41 H 0.2170 0.0620 0.8843 0.028 Uiso 1 1 calc R . . . .
C42 C 0.2287(3) 0.2134(3) 0.83347(17) 0.0199(8) Uani 1 1 d . U . . .
C43 C 0.1841(5) -0.0553(3) 0.8045(2) 0.0380(11) Uani 1 1 d . U . . .
H43A H 0.0982 -0.0657 0.8017 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.2089 -0.0919 0.8467 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.2300 -0.0832 0.7726 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.2548(4) 0.2994(3) 0.65128(17) 0.0251(9) Uani 1 1 d . U . . .
H44 H 0.1934 0.3575 0.6436 0.030 Uiso 1 1 calc R . . . .
C45 C 0.3780(4) 0.3490(3) 0.64502(19) 0.0330(10) Uani 1 1 d . U . . .
C46 C 0.3988(5) 0.4421(4) 0.5994(2) 0.0509(13) Uani 1 1 d . U . . .
H46 H 0.3364 0.4754 0.5734 0.061 Uiso 1 1 calc R . . . .
C47 C 0.5141(7) 0.4867(5) 0.5921(3) 0.0772(19) Uani 1 1 d . U . . .
H47 H 0.5302 0.5496 0.5605 0.093 Uiso 1 1 calc R . . . .
C48 C 0.6039(6) 0.4375(6) 0.6317(4) 0.084(2) Uani 1 1 d . U . . .
H48 H 0.6803 0.4689 0.6281 0.101 Uiso 1 1 calc R . . . .
C49 C 0.5835(5) 0.3462(5) 0.6751(3) 0.0670(17) Uani 1 1 d . U . . .
H49 H 0.6461 0.3127 0.7009 0.080 Uiso 1 1 calc R . . . .
C50 C 0.4724(4) 0.3016(4) 0.6820(2) 0.0442(12) Uani 1 1 d . U . . .
H50 H 0.4594 0.2371 0.7126 0.053 Uiso 1 1 calc R . . . .
C51 C 0.2425(4) 0.2376(3) 0.60114(17) 0.0272(9) Uani 1 1 d . U . . .
C52 C 0.1277(4) 0.2131(4) 0.58745(19) 0.0365(11) Uani 1 1 d . U . . .
H52 H 0.0593 0.2363 0.6085 0.044 Uiso 1 1 calc R . . . .
C53 C 0.1120(5) 0.1552(4) 0.5436(2) 0.0452(12) Uani 1 1 d . U . . .
H53 H 0.0335 0.1383 0.5353 0.054 Uiso 1 1 calc R . . . .
C54 C 0.2099(5) 0.1230(4) 0.5126(2) 0.0521(14) Uani 1 1 d . U . . .
H54 H 0.1997 0.0834 0.4827 0.063 Uiso 1 1 calc R . . . .
C55 C 0.3226(5) 0.1477(4) 0.5245(2) 0.0558(14) Uani 1 1 d . U . . .
H55 H 0.3903 0.1264 0.5021 0.067 Uiso 1 1 calc R . . . .
C56 C 0.3393(4) 0.2036(4) 0.5692(2) 0.0418(12) Uani 1 1 d . U . . .
H56 H 0.4184 0.2184 0.5777 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2454(4) 0.2573(3) 0.89119(17) 0.0221(9) Uani 1 1 d . U . . .
H57 H 0.2062 0.3283 0.8824 0.027 Uiso 1 1 calc R . . . .
C58 C 0.3783(4) 0.2713(3) 0.90093(17) 0.0250(9) Uani 1 1 d . U . . .
C59 C 0.4713(4) 0.2211(4) 0.8752(2) 0.0400(11) Uani 1 1 d . U . . .
H59 H 0.4535 0.1750 0.8500 0.048 Uiso 1 1 calc R . . . .
C60 C 0.5900(4) 0.2366(4) 0.8853(3) 0.0510(13) Uani 1 1 d . U . . .
H60 H 0.6527 0.2022 0.8666 0.061 Uiso 1 1 calc R . . . .
C61 C 0.6176(5) 0.3022(4) 0.9225(3) 0.0531(14) Uani 1 1 d . U . . .
H61 H 0.6987 0.3122 0.9301 0.064 Uiso 1 1 calc R . . . .
C62 C 0.5256(5) 0.3527(4) 0.9484(2) 0.0503(13) Uani 1 1 d . U . . .
H62 H 0.5434 0.3982 0.9738 0.060 Uiso 1 1 calc R . . . .
C63 C 0.4082(4) 0.3377(4) 0.9377(2) 0.0383(11) Uani 1 1 d . U . . .
H63 H 0.3460 0.3735 0.9558 0.046 Uiso 1 1 calc R . . . .
C64 C 0.1836(4) 0.1905(3) 0.95265(17) 0.0238(9) Uani 1 1 d . U . . .
C65 C 0.2440(4) 0.1083(4) 0.99192(19) 0.0364(11) Uani 1 1 d . U . . .
H65 H 0.3260 0.0942 0.9820 0.044 Uiso 1 1 calc R . . . .
C66 C 0.1857(5) 0.0462(4) 1.0457(2) 0.0460(12) Uani 1 1 d . U . . .
H66 H 0.2276 -0.0110 1.0717 0.055 Uiso 1 1 calc R . . . .
C67 C 0.0679(5) 0.0671(4) 1.0617(2) 0.0460(13) Uani 1 1 d . U . . .
H67 H 0.0289 0.0249 1.0987 0.055 Uiso 1 1 calc R . . . .
C68 C 0.0076(5) 0.1487(4) 1.0241(2) 0.0454(12) Uani 1 1 d . U . . .
H68 H -0.0737 0.1636 1.0349 0.054 Uiso 1 1 calc R . . . .
C69 C 0.0661(4) 0.2108(3) 0.96927(19) 0.0329(10) Uani 1 1 d . U . . .
H69 H 0.0237 0.2676 0.9433 0.040 Uiso 1 1 calc R . . . .
C70 C -0.0235(4) 0.3494(3) 0.74157(19) 0.0264(9) Uani 1 1 d . U . . .
C71 C -0.0315(4) 0.3048(3) 0.8054(2) 0.0293(10) Uani 1 1 d . U . . .
H71 H 0.0000 0.3403 0.8334 0.035 Uiso 1 1 calc R . . . .
C72 C -0.0849(4) 0.2086(4) 0.8298(2) 0.0388(11) Uani 1 1 d . U . . .
H72 H -0.0901 0.1779 0.8741 0.047 Uiso 1 1 calc R . . . .
C73 C -0.1301(4) 0.1587(4) 0.7887(3) 0.0473(13) Uani 1 1 d . U . . .
H73 H -0.1633 0.0912 0.8045 0.057 Uiso 1 1 calc R . . . .
C74 C -0.1279(4) 0.2057(4) 0.7245(2) 0.0424(12) Uani 1 1 d . U . . .
H74 H -0.1614 0.1703 0.6970 0.051 Uiso 1 1 calc R . . . .
C75 C -0.0777(4) 0.3037(3) 0.6993(2) 0.0327(10) Uani 1 1 d . U . . .
C76 C -0.1256(5) 0.5636(4) 0.5358(2) 0.0484(13) Uani 1 1 d . U . . .
H76 H -0.1675 0.5326 0.5059 0.058 Uiso 1 1 calc R . . . .
C77 C -0.1545(6) 0.6371(5) 0.5741(3) 0.0399(19) Uani 0.690(10) 1 d . U P . .
C77A C -0.0408(15) 0.6226(13) 0.5330(7) 0.048(4) Uani 0.310(10) 1 d . U P . .
C78 C -0.0545(5) 0.6756(4) 0.5956(2) 0.0560(15) Uani 1 1 d . U . . .
H78 H -0.0290 0.7380 0.6091 0.067 Uiso 1 1 calc R . . . .
Cl1 Cl 0.39037(17) -0.00790(17) 1.18731(10) 0.0986(6) Uani 1 1 d . U . . .
Cl2 Cl 0.54088(18) 0.10453(16) 1.08016(9) 0.0916(6) Uani 1 1 d . U . . .
C79 C 0.5043(6) 0.0784(5) 1.1602(3) 0.0822(19) Uani 1 1 d . U . . .
H79A H 0.5769 0.0503 1.1832 0.099 Uiso 1 1 calc R . . . .
H79B H 0.4816 0.1452 1.1708 0.099 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 O1 2.056(3) . ?
Pd1 N1 2.164(3) . ?
Pd1 C76 2.120(5) . ?
Pd1 C77 2.142(6) . ?
Pd1 C77A 2.167(14) . ?
Pd1 C78 2.127(5) . ?
O1 C75 1.336(5) . ?
N1 C1 1.327(5) . ?
N1 C70 1.458(5) . ?
N2 C1 1.384(5) . ?
N2 C2 1.403(5) . ?
N2 C4 1.444(5) . ?
N3 C1 1.393(5) . ?
N3 C3 1.399(5) . ?
N3 C37 1.463(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.325(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(5) . ?
C4 C9 1.403(5) . ?
C5 C6 1.376(6) . ?
C5 C11 1.536(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(6) . ?
C7 C8 1.380(6) . ?
C7 C10 1.494(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(6) . ?
C9 C24 1.537(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.526(6) . ?
C11 C18 1.535(6) . ?
C12 C13 1.385(6) . ?
C12 C17 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.357(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(6) . ?
C18 C23 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(8) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(6) . ?
C24 C31 1.534(5) . ?
C25 C26 1.386(6) . ?
C25 C30 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(6) . ?
C31 C36 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(5) . ?
C37 C42 1.402(5) . ?
C38 C39 1.378(5) . ?
C38 C44 1.551(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(5) . ?
C40 C41 1.384(5) . ?
C40 C43 1.508(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(5) . ?
C42 C57 1.542(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.526(6) . ?
C44 C51 1.540(5) . ?
C45 C46 1.390(6) . ?
C45 C50 1.398(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.416(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.348(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(6) . ?
C51 C56 1.377(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.365(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.365(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(7) . ?
C56 H56 0.9500 . ?
C57 H57 1.0000 . ?
C57 C58 1.535(6) . ?
C57 C64 1.546(5) . ?
C58 C59 1.381(6) . ?
C58 C63 1.393(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.373(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.385(6) . ?
C64 C69 1.375(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.363(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.408(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.370(6) . ?
C70 C75 1.402(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.368(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.383(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(6) . ?
C76 H76 1.0000 . ?
C76 C77 1.452(9) . ?
C76 C77A 1.235(17) . ?
C77 C77A 1.546(18) . ?
C77 C78 1.396(8) . ?
C77A C78 1.686(19) . ?
C78 H78 1.0000 . ?
Cl1 C79 1.712(7) . ?
Cl2 C79 1.723(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 N1 80.28(12) . . ?
O1 Pd1 C76 97.79(17) . . ?
O1 Pd1 C77 126.3(2) . . ?
O1 Pd1 C77A 124.7(5) . . ?
O1 Pd1 C78 164.41(16) . . ?
N1 Pd1 C77A 147.4(5) . . ?
C76 Pd1 N1 177.74(17) . . ?
C76 Pd1 C77 39.8(2) . . ?
C76 Pd1 C77A 33.5(5) . . ?
C76 Pd1 C78 68.5(2) . . ?
C77 Pd1 N1 142.4(2) . . ?
C77 Pd1 C77A 42.0(5) . . ?
C78 Pd1 N1 113.53(16) . . ?
C78 Pd1 C77 38.2(2) . . ?
C78 Pd1 C77A 46.2(5) . . ?
C75 O1 Pd1 110.4(3) . . ?
C1 N1 Pd1 132.4(2) . . ?
C1 N1 C70 118.5(3) . . ?
C70 N1 Pd1 104.7(2) . . ?
C1 N2 C2 109.0(3) . . ?
C1 N2 C4 127.5(3) . . ?
C2 N2 C4 123.2(3) . . ?
C1 N3 C3 109.1(3) . . ?
C1 N3 C37 127.7(3) . . ?
C3 N3 C37 123.2(3) . . ?
N1 C1 N2 124.7(3) . . ?
N1 C1 N3 130.1(3) . . ?
N2 C1 N3 105.2(3) . . ?
N2 C2 H2 125.8 . . ?
C3 C2 N2 108.5(3) . . ?
C3 C2 H2 125.8 . . ?
N3 C3 H3 125.9 . . ?
C2 C3 N3 108.2(3) . . ?
C2 C3 H3 125.9 . . ?
C5 C4 N2 119.0(3) . . ?
C9 C4 N2 119.8(3) . . ?
C9 C4 C5 121.0(3) . . ?
C4 C5 C11 120.4(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C11 121.0(3) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.3(4) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C10 120.1(4) . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 C10 122.3(4) . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.7(4) . . ?
C9 C8 H8 118.6 . . ?
C4 C9 C8 117.7(4) . . ?
C4 C9 C24 122.5(3) . . ?
C8 C9 C24 119.7(3) . . ?
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 . . ?
C5 C11 H11 106.4 . . ?
C12 C11 C5 112.1(3) . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C18 111.1(3) . . ?
C18 C11 C5 113.8(3) . . ?
C18 C11 H11 106.4 . . ?
C13 C12 C11 123.9(4) . . ?
C17 C12 C11 118.4(4) . . ?
C17 C12 C13 117.7(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 121.7(4) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C11 122.2(4) . . ?
C23 C18 C11 119.1(4) . . ?
C23 C18 C19 118.7(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(6) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(6) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.3(6) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C9 C24 H24 106.8 . . ?
C25 C24 C9 112.4(3) . . ?
C25 C24 H24 106.8 . . ?
C25 C24 C31 110.8(3) . . ?
C31 C24 C9 112.9(3) . . ?
C31 C24 H24 106.8 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 C30 117.4(4) . . ?
C30 C25 C24 122.8(4) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 119.1(4) . . ?
C36 C31 C24 123.5(4) . . ?
C36 C31 C32 117.5(4) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.8(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 N3 119.6(3) . . ?
C38 C37 C42 121.3(3) . . ?
C42 C37 N3 119.1(3) . . ?
C37 C38 C44 120.8(3) . . ?
C39 C38 C37 118.2(3) . . ?
C39 C38 C44 120.8(3) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.3(4) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C43 121.3(4) . . ?
C41 C40 C39 117.6(4) . . ?
C41 C40 C43 121.1(4) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.5(3) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C57 123.3(3) . . ?
C41 C42 C37 117.6(3) . . ?
C41 C42 C57 119.1(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44 107.5 . . ?
C45 C44 C38 110.0(3) . . ?
C45 C44 H44 107.5 . . ?
C45 C44 C51 111.4(3) . . ?
C51 C44 C38 112.6(3) . . ?
C51 C44 H44 107.5 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 C50 118.7(5) . . ?
C50 C45 C44 122.1(4) . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(6) . . ?
C47 C46 H46 120.4 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.1(6) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.5(5) . . ?
C49 C50 H50 119.2 . . ?
C52 C51 C44 119.1(4) . . ?
C56 C51 C44 123.3(4) . . ?
C56 C51 C52 117.6(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(5) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.7(5) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C42 C57 H57 107.2 . . ?
C42 C57 C64 112.7(3) . . ?
C58 C57 C42 112.1(3) . . ?
C58 C57 H57 107.2 . . ?
C58 C57 C64 110.2(3) . . ?
C64 C57 H57 107.2 . . ?
C59 C58 C57 123.4(4) . . ?
C59 C58 C63 117.6(4) . . ?
C63 C58 C57 119.0(4) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.2(4) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(5) . . ?
C62 C61 H61 120.5 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.5(5) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.5(4) . . ?
C62 C63 H63 119.2 . . ?
C65 C64 C57 121.2(4) . . ?
C69 C64 C57 120.5(4) . . ?
C69 C64 C65 118.3(4) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.5(4) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.5(5) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.7(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 120.1 . . ?
C67 C68 C69 119.8(5) . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 121.1(4) . . ?
C64 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C71 C70 N1 123.2(4) . . ?
C71 C70 C75 121.1(4) . . ?
C75 C70 N1 115.7(3) . . ?
C70 C71 H71 119.5 . . ?
C70 C71 C72 121.0(4) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 120.7 . . ?
C73 C72 C71 118.6(4) . . ?
C73 C72 H72 120.7 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 119.2 . . ?
C73 C74 C75 121.6(4) . . ?
C75 C74 H74 119.2 . . ?
O1 C75 C70 120.7(4) . . ?
O1 C75 C74 122.6(4) . . ?
C74 C75 C70 116.7(4) . . ?
Pd1 C76 H76 137.2 . . ?
C77 C76 Pd1 70.9(3) . . ?
C77 C76 H76 137.2 . . ?
C77A C76 Pd1 75.4(7) . . ?
C77A C76 H76 137.2 . . ?
C77A C76 C77 69.7(9) . . ?
C76 C77 Pd1 69.2(3) . . ?
C76 C77 C77A 48.5(7) . . ?
C77A C77 Pd1 69.8(6) . . ?
C78 C77 Pd1 70.3(3) . . ?
C78 C77 C76 114.2(6) . . ?
C78 C77 C77A 69.8(8) . . ?
C76 C77A Pd1 71.2(7) . . ?
C76 C77A C77 61.8(8) . . ?
C76 C77A C78 108.9(12) . . ?
C77 C77A Pd1 68.1(6) . . ?
C77 C77A C78 50.9(6) . . ?
C78 C77A Pd1 65.6(5) . . ?
Pd1 C78 H78 140.6 . . ?
C77 C78 Pd1 71.5(3) . . ?
C77 C78 C77A 59.3(7) . . ?
C77 C78 H78 140.6 . . ?
C77A C78 Pd1 68.1(6) . . ?
C77A C78 H78 140.6 . . ?
Cl1 C79 Cl2 115.6(4) . . ?
Cl1 C79 H79A 108.4 . . ?
Cl1 C79 H79B 108.4 . . ?
Cl2 C79 H79A 108.4 . . ?
Cl2 C79 H79B 108.4 . . ?
H79A C79 H79B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C75 C70 -18.1(5) . . . . ?
Pd1 O1 C75 C74 162.3(4) . . . . ?
Pd1 N1 C1 N2 53.7(5) . . . . ?
Pd1 N1 C1 N3 -126.8(4) . . . . ?
Pd1 N1 C70 C71 -155.3(3) . . . . ?
Pd1 N1 C70 C75 22.3(4) . . . . ?
Pd1 C76 C77 C77A 81.0(7) . . . . ?
Pd1 C76 C77 C78 55.6(4) . . . . ?
Pd1 C76 C77A C77 -74.7(4) . . . . ?
Pd1 C76 C77A C78 -54.7(7) . . . . ?
Pd1 C77 C77A C76 79.7(6) . . . . ?
Pd1 C77 C77A C78 -75.7(4) . . . . ?
Pd1 C77 C78 C77A 75.0(6) . . . . ?
Pd1 C77A C78 C77 -80.9(5) . . . . ?
N1 C70 C71 C72 -177.1(4) . . . . ?
N1 C70 C75 O1 -4.2(6) . . . . ?
N1 C70 C75 C74 175.4(4) . . . . ?
N2 C2 C3 N3 -0.3(4) . . . . ?
N2 C4 C5 C6 179.4(3) . . . . ?
N2 C4 C5 C11 4.3(5) . . . . ?
N2 C4 C9 C8 -179.9(3) . . . . ?
N2 C4 C9 C24 -2.6(5) . . . . ?
N3 C37 C38 C39 -174.7(3) . . . . ?
N3 C37 C38 C44 10.0(5) . . . . ?
N3 C37 C42 C41 175.2(3) . . . . ?
N3 C37 C42 C57 -7.3(5) . . . . ?
C1 N1 C70 C71 45.4(5) . . . . ?
C1 N1 C70 C75 -137.0(4) . . . . ?
C1 N2 C2 C3 -0.2(4) . . . . ?
C1 N2 C4 C5 61.6(5) . . . . ?
C1 N2 C4 C9 -123.7(4) . . . . ?
C1 N3 C3 C2 0.7(4) . . . . ?
C1 N3 C37 C38 64.6(5) . . . . ?
C1 N3 C37 C42 -117.3(4) . . . . ?
C2 N2 C1 N1 -179.7(3) . . . . ?
C2 N2 C1 N3 0.7(4) . . . . ?
C2 N2 C4 C5 -111.3(4) . . . . ?
C2 N2 C4 C9 63.4(5) . . . . ?
C3 N3 C1 N1 179.6(4) . . . . ?
C3 N3 C1 N2 -0.9(4) . . . . ?
C3 N3 C37 C38 -111.3(4) . . . . ?
C3 N3 C37 C42 66.8(5) . . . . ?
C4 N2 C1 N1 6.6(6) . . . . ?
C4 N2 C1 N3 -173.0(3) . . . . ?
C4 N2 C2 C3 173.8(3) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C11 C12 70.7(4) . . . . ?
C4 C5 C11 C18 -162.1(4) . . . . ?
C4 C9 C24 C25 -98.0(4) . . . . ?
C4 C9 C24 C31 135.8(4) . . . . ?
C5 C4 C9 C8 -5.3(5) . . . . ?
C5 C4 C9 C24 172.0(3) . . . . ?
C5 C6 C7 C8 -1.2(6) . . . . ?
C5 C6 C7 C10 179.0(4) . . . . ?
C5 C11 C12 C13 18.0(5) . . . . ?
C5 C11 C12 C17 -163.5(3) . . . . ?
C5 C11 C18 C19 -86.8(5) . . . . ?
C5 C11 C18 C23 93.6(5) . . . . ?
C6 C5 C11 C12 -104.3(4) . . . . ?
C6 C5 C11 C18 22.9(5) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C8 C9 C4 2.6(6) . . . . ?
C7 C8 C9 C24 -174.8(4) . . . . ?
C8 C9 C24 C25 79.2(4) . . . . ?
C8 C9 C24 C31 -47.0(5) . . . . ?
C9 C4 C5 C6 4.8(6) . . . . ?
C9 C4 C5 C11 -170.4(3) . . . . ?
C9 C24 C25 C26 140.7(4) . . . . ?
C9 C24 C25 C30 -43.5(5) . . . . ?
C9 C24 C31 C32 -78.9(5) . . . . ?
C9 C24 C31 C36 101.1(5) . . . . ?
C10 C7 C8 C9 -179.6(4) . . . . ?
C11 C5 C6 C7 173.7(4) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C11 C12 C17 C16 -179.0(4) . . . . ?
C11 C18 C19 C20 -179.6(4) . . . . ?
C11 C18 C23 C22 178.9(4) . . . . ?
C12 C11 C18 C19 41.0(5) . . . . ?
C12 C11 C18 C23 -138.7(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C13 C12 C17 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C16 C17 C12 0.4(7) . . . . ?
C17 C12 C13 C14 -0.2(6) . . . . ?
C18 C11 C12 C13 -110.6(4) . . . . ?
C18 C11 C12 C17 67.9(5) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C19 C18 C23 C22 -0.8(7) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C18 0.8(8) . . . . ?
C23 C18 C19 C20 0.1(7) . . . . ?
C24 C25 C26 C27 175.7(4) . . . . ?
C24 C25 C30 C29 -174.2(4) . . . . ?
C24 C31 C32 C33 -179.3(4) . . . . ?
C24 C31 C36 C35 179.0(4) . . . . ?
C25 C24 C31 C32 154.0(4) . . . . ?
C25 C24 C31 C36 -26.0(6) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C25 C30 C29 1.7(7) . . . . ?
C26 C27 C28 C29 -0.2(9) . . . . ?
C27 C28 C29 C30 1.5(8) . . . . ?
C28 C29 C30 C25 -2.2(8) . . . . ?
C30 C25 C26 C27 -0.4(7) . . . . ?
C31 C24 C25 C26 -92.0(5) . . . . ?
C31 C24 C25 C30 83.8(5) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C32 C31 C36 C35 -0.9(7) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C33 C34 C35 C36 1.3(8) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
C37 N3 C1 N1 3.2(6) . . . . ?
C37 N3 C1 N2 -177.3(3) . . . . ?
C37 N3 C3 C2 177.3(3) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C37 C38 C44 C45 59.8(5) . . . . ?
C37 C38 C44 C51 -175.3(3) . . . . ?
C37 C42 C57 C58 -82.9(4) . . . . ?
C37 C42 C57 C64 152.0(4) . . . . ?
C38 C37 C42 C41 -6.7(5) . . . . ?
C38 C37 C42 C57 170.8(3) . . . . ?
C38 C39 C40 C41 -4.7(6) . . . . ?
C38 C39 C40 C43 174.9(4) . . . . ?
C38 C44 C45 C46 -153.8(4) . . . . ?
C38 C44 C45 C50 28.8(5) . . . . ?
C38 C44 C51 C52 74.3(5) . . . . ?
C38 C44 C51 C56 -104.9(4) . . . . ?
C39 C38 C44 C45 -115.4(4) . . . . ?
C39 C38 C44 C51 9.6(5) . . . . ?
C39 C40 C41 C42 5.2(6) . . . . ?
C40 C41 C42 C37 0.4(6) . . . . ?
C40 C41 C42 C57 -177.3(4) . . . . ?
C41 C42 C57 C58 94.6(4) . . . . ?
C41 C42 C57 C64 -30.5(5) . . . . ?
C42 C37 C38 C39 7.2(5) . . . . ?
C42 C37 C38 C44 -168.0(3) . . . . ?
C42 C57 C58 C59 -19.3(5) . . . . ?
C42 C57 C58 C63 160.9(4) . . . . ?
C42 C57 C64 C65 90.0(5) . . . . ?
C42 C57 C64 C69 -89.2(4) . . . . ?
C43 C40 C41 C42 -174.4(4) . . . . ?
C44 C38 C39 C40 173.9(4) . . . . ?
C44 C45 C46 C47 -178.1(4) . . . . ?
C44 C45 C50 C49 178.8(4) . . . . ?
C44 C51 C52 C53 -178.5(4) . . . . ?
C44 C51 C56 C55 179.8(4) . . . . ?
C45 C44 C51 C52 -161.6(4) . . . . ?
C45 C44 C51 C56 19.3(6) . . . . ?
C45 C46 C47 C48 -1.4(8) . . . . ?
C46 C45 C50 C49 1.4(7) . . . . ?
C46 C47 C48 C49 2.6(9) . . . . ?
C47 C48 C49 C50 -1.8(9) . . . . ?
C48 C49 C50 C45 -0.3(8) . . . . ?
C50 C45 C46 C47 -0.6(7) . . . . ?
C51 C44 C45 C46 80.6(5) . . . . ?
C51 C44 C45 C50 -96.8(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C52 C51 C56 C55 0.6(7) . . . . ?
C52 C53 C54 C55 -0.1(7) . . . . ?
C53 C54 C55 C56 1.5(8) . . . . ?
C54 C55 C56 C51 -1.7(8) . . . . ?
C56 C51 C52 C53 0.7(6) . . . . ?
C57 C58 C59 C60 179.8(4) . . . . ?
C57 C58 C63 C62 179.5(4) . . . . ?
C57 C64 C65 C66 -177.4(4) . . . . ?
C57 C64 C69 C68 178.1(4) . . . . ?
C58 C57 C64 C65 -36.0(5) . . . . ?
C58 C57 C64 C69 144.8(4) . . . . ?
C58 C59 C60 C61 1.0(8) . . . . ?
C59 C58 C63 C62 -0.3(7) . . . . ?
C59 C60 C61 C62 -1.0(8) . . . . ?
C60 C61 C62 C63 0.3(8) . . . . ?
C61 C62 C63 C58 0.3(8) . . . . ?
C63 C58 C59 C60 -0.3(7) . . . . ?
C64 C57 C58 C59 107.1(4) . . . . ?
C64 C57 C58 C63 -72.8(5) . . . . ?
C64 C65 C66 C67 -1.6(7) . . . . ?
C65 C64 C69 C68 -1.1(6) . . . . ?
C65 C66 C67 C68 0.6(8) . . . . ?
C66 C67 C68 C69 0.1(8) . . . . ?
C67 C68 C69 C64 0.1(7) . . . . ?
C69 C64 C65 C66 1.8(6) . . . . ?
C70 N1 C1 N2 -153.8(3) . . . . ?
C70 N1 C1 N3 25.7(5) . . . . ?
C70 C71 C72 C73 -0.2(7) . . . . ?
C71 C70 C75 O1 173.5(4) . . . . ?
C71 C70 C75 C74 -6.9(6) . . . . ?
C71 C72 C73 C74 -3.2(7) . . . . ?
C72 C73 C74 C75 1.4(7) . . . . ?
C73 C74 C75 O1 -176.9(4) . . . . ?
C73 C74 C75 C70 3.6(7) . . . . ?
C75 C70 C71 C72 5.4(6) . . . . ?
C76 C77 C77A Pd1 -79.7(6) . . . . ?
C76 C77 C77A C78 -155.4(8) . . . . ?
C76 C77 C78 Pd1 -55.0(4) . . . . ?
C76 C77 C78 C77A 20.0(7) . . . . ?
C76 C77A C78 Pd1 58.0(9) . . . . ?
C76 C77A C78 C77 -22.8(8) . . . . ?
C77 C76 C77A Pd1 74.7(4) . . . . ?
C77 C76 C77A C78 20.0(7) . . . . ?
C77 C77A C78 Pd1 80.9(5) . . . . ?
C77A C76 C77 Pd1 -81.0(7) . . . . ?
C77A C76 C77 C78 -25.4(8) . . . . ?
C77A C77 C78 Pd1 -75.0(6) . . . . ?
C78 C77 C77A Pd1 75.7(4) . . . . ?
C78 C77 C77A C76 155.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Moris563b
_database_code_depnum_ccdc_archive 'CCDC 1893473'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Schulich Faculty of Chemistry, Technion-Israel Institute of Technology
Israel
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'Moris563b (Mingyuan Li)'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H40 N3 O P Pd, C H2 Cl2'
_chemical_formula_sum            'C32 H42 Cl2 N3 O P Pd'
_chemical_formula_weight         692.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5869(9)
_cell_length_b                   14.2487(10)
_cell_length_c                   19.0045(13)
_cell_angle_alpha                104.6320(10)
_cell_angle_beta                 90.5370(10)
_cell_angle_gamma                111.5870(10)
_cell_volume                     3288.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10458
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.159
_cell_measurement_theta_min      1.115
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34596
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.159
_diffrn_reflns_theta_max         24.159
_diffrn_reflns_theta_min         1.115
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8388
_reflns_number_total             10458
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32A(H32C,H32D)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C25(H25), C26(H26), C2A(H2A), C3A(H3A), C6A(H6A), C8A(H8A), C15A(H15A),
 C17A(H17A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C21A(H21D,H21E,H21F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60754(2) 0.35096(2) 0.78537(2) 0.02428(7) Uani 1 1 d . . . . .
P1 P 0.72437(6) 0.49927(6) 0.85396(4) 0.02911(19) Uani 1 1 d . . . . .
O1 O 0.51828(15) 0.32067(14) 0.87011(10) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.47295(18) 0.21563(17) 0.72411(12) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.3689(2) 0.19483(18) 0.61061(13) 0.0314(6) Uani 1 1 d . . . . .
N3 N 0.5050(2) 0.14707(18) 0.60173(12) 0.0316(6) Uani 1 1 d . . . . .
C1 C 0.4484(2) 0.1874(2) 0.65217(15) 0.0269(7) Uani 1 1 d . . . . .
C2 C 0.3792(3) 0.1606(2) 0.53681(17) 0.0440(9) Uani 1 1 d . . . . .
H2 H 0.3347 0.1584 0.4971 0.053 Uiso 1 1 calc R . . . .
C3 C 0.4613(3) 0.1315(2) 0.53111(16) 0.0421(9) Uani 1 1 d . . . . .
H3 H 0.4861 0.1049 0.4869 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2944(2) 0.2441(2) 0.63481(15) 0.0313(7) Uani 1 1 d . . . . .
C5 C 0.1866(3) 0.1823(2) 0.62509(17) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.1175(3) 0.2330(3) 0.64648(18) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.0434 0.1920 0.6416 0.053 Uiso 1 1 calc R . . . .
C7 C 0.1520(3) 0.3408(3) 0.67461(17) 0.0394(8) Uani 1 1 d . . . . .
C8 C 0.2605(2) 0.3998(2) 0.68001(16) 0.0347(8) Uani 1 1 d . . . . .
H8 H 0.2853 0.4741 0.6979 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3334(2) 0.3537(2) 0.66018(15) 0.0297(7) Uani 1 1 d . . . . .
C10 C 0.4495(2) 0.4197(2) 0.66182(17) 0.0360(8) Uani 1 1 d . . . . .
H10A H 0.4904 0.4159 0.7030 0.054 Uiso 1 1 calc GR . . . .
H10B H 0.4584 0.4928 0.6676 0.054 Uiso 1 1 calc GR . . . .
H10C H 0.4752 0.3934 0.6159 0.054 Uiso 1 1 calc GR . . . .
C11 C 0.1411(3) 0.0648(3) 0.5898(2) 0.0607(11) Uani 1 1 d . . . . .
H11A H 0.1030 0.0497 0.5416 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.0917 0.0296 0.6208 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.1992 0.0393 0.5840 0.091 Uiso 1 1 calc GR . . . .
C12 C 0.0744(3) 0.3938(3) 0.6958(2) 0.0551(10) Uani 1 1 d . . . . .
H12A H 0.0637 0.4248 0.6573 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.1031 0.4491 0.7420 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.0062 0.3419 0.7019 0.083 Uiso 1 1 calc GR . . . .
C13 C 0.5829(2) 0.1055(2) 0.61596(15) 0.0310(7) Uani 1 1 d . . . . .
C14 C 0.6835(3) 0.1417(2) 0.59166(17) 0.0390(8) Uani 1 1 d . . . . .
C15 C 0.7551(3) 0.0988(2) 0.60707(18) 0.0435(9) Uani 1 1 d . . . . .
H15 H 0.8241 0.1230 0.5916 0.052 Uiso 1 1 calc R . . . .
C16 C 0.7305(3) 0.0225(2) 0.64384(18) 0.0415(8) Uani 1 1 d . . . . .
C17 C 0.6276(3) -0.0177(2) 0.66164(16) 0.0352(8) Uani 1 1 d . . . . .
H17 H 0.6083 -0.0732 0.6843 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5519(2) 0.0210(2) 0.64720(15) 0.0298(7) Uani 1 1 d . . . . .
C19 C 0.4387(2) -0.0314(2) 0.66144(17) 0.0343(7) Uani 1 1 d . . . . .
H19A H 0.4260 0.0093 0.7078 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.4262 -0.1026 0.6642 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.3900 -0.0349 0.6216 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.7162(3) 0.2198(3) 0.54709(18) 0.0518(10) Uani 1 1 d . . . . .
H20A H 0.7111 0.1825 0.4954 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.7898 0.2691 0.5642 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.6690 0.2585 0.5528 0.078 Uiso 1 1 calc GR . . . .
C21 C 0.8137(3) -0.0178(3) 0.6636(2) 0.0630(11) Uani 1 1 d . . . . .
H21A H 0.7978 -0.0886 0.6317 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.8121 -0.0198 0.7147 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.8845 0.0292 0.6570 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.4224(2) 0.2478(2) 0.84675(15) 0.0239(6) Uani 1 1 d . . . . .
C23 C 0.3471(2) 0.2232(2) 0.89597(16) 0.0320(7) Uani 1 1 d . . . . .
H23 H 0.3661 0.2595 0.9465 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2460(2) 0.1473(2) 0.87271(18) 0.0355(8) Uani 1 1 d . . . . .
H24 H 0.1962 0.1329 0.9071 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2169(2) 0.0924(2) 0.80010(18) 0.0346(8) Uani 1 1 d . . . . .
H25 H 0.1473 0.0402 0.7842 0.041 Uiso 1 1 calc R . . . .
C26 C 0.2907(2) 0.1145(2) 0.75015(16) 0.0289(7) Uani 1 1 d . . . . .
H26 H 0.2714 0.0747 0.7003 0.035 Uiso 1 1 calc R . . . .
C27 C 0.3916(2) 0.1929(2) 0.77128(15) 0.0234(6) Uani 1 1 d . . . . .
C28 C 0.8617(2) 0.5117(3) 0.8645(2) 0.0500(9) Uani 1 1 d . . . . .
H28A H 0.8665 0.4601 0.8886 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.9059 0.5826 0.8944 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.8870 0.4991 0.8162 0.075 Uiso 1 1 calc GR . . . .
C29 C 0.6931(3) 0.5314(3) 0.94686(17) 0.0461(9) Uani 1 1 d . . . . .
H29A H 0.6223 0.5347 0.9467 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.7462 0.5996 0.9744 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.6937 0.4773 0.9699 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.7341(3) 0.6140(2) 0.82542(19) 0.0444(9) Uani 1 1 d . . . . .
H30A H 0.7594 0.6088 0.7770 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.7843 0.6772 0.8607 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.6638 0.6183 0.8231 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.6984(2) 0.3781(2) 0.70253(16) 0.0408(8) Uani 1 1 d . . . . .
H31A H 0.7358 0.4539 0.7105 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.6526 0.3482 0.6558 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.7506 0.3453 0.7014 0.061 Uiso 1 1 calc GR . . . .
Pd1A Pd 0.23483(2) 0.68968(2) 0.73476(2) 0.02532(7) Uani 1 1 d . . . . .
P2A P 0.10253(6) 0.68066(6) 0.66292(4) 0.03159(19) Uani 1 1 d . . . . .
O1A O 0.32079(15) 0.66752(16) 0.64777(10) 0.0334(5) Uani 1 1 d . . . . .
N1A N 0.37831(17) 0.70851(17) 0.79389(11) 0.0219(5) Uani 1 1 d . . . . .
N2A N 0.48428(18) 0.83634(17) 0.90659(12) 0.0244(5) Uani 1 1 d . . . . .
N3A N 0.35886(18) 0.69401(18) 0.91649(12) 0.0244(5) Uani 1 1 d . . . . .
C1A C 0.4068(2) 0.7446(2) 0.86586(15) 0.0217(6) Uani 1 1 d . . . . .
C2A C 0.4845(2) 0.8406(2) 0.98068(15) 0.0317(7) Uani 1 1 d . . . . .
H2A H 0.5311 0.8957 1.0198 0.038 Uiso 1 1 calc R . . . .
C3A C 0.4075(2) 0.7532(2) 0.98658(16) 0.0316(7) Uani 1 1 d . . . . .
H3A H 0.3891 0.7347 1.0307 0.038 Uiso 1 1 calc R . . . .
C4A C 0.5519(2) 0.9263(2) 0.88290(14) 0.0241(6) Uani 1 1 d . . . . .
C5A C 0.6614(2) 0.9574(2) 0.89560(16) 0.0307(7) Uani 1 1 d . . . . .
C6A C 0.7251(2) 1.0461(2) 0.87473(16) 0.0347(8) Uani 1 1 d . . . . .
H6A H 0.8004 1.0684 0.8818 0.042 Uiso 1 1 calc R . . . .
C7A C 0.6811(2) 1.1025(2) 0.84395(16) 0.0314(7) Uani 1 1 d . . . . .
C8A C 0.5716(2) 1.0709(2) 0.83580(15) 0.0283(7) Uani 1 1 d . . . . .
H8A H 0.5411 1.1108 0.8167 0.034 Uiso 1 1 calc R . . . .
C9A C 0.5043(2) 0.9822(2) 0.85475(14) 0.0238(6) Uani 1 1 d . . . . .
C10A C 0.3861(2) 0.9545(2) 0.84881(16) 0.0308(7) Uani 1 1 d . . . . .
H10D H 0.3519 0.8960 0.8050 0.046 Uiso 1 1 calc GR . . . .
H10E H 0.3712 1.0155 0.8452 0.046 Uiso 1 1 calc GR . . . .
H10F H 0.3582 0.9339 0.8923 0.046 Uiso 1 1 calc GR . . . .
C11A C 0.7153(3) 0.9024(3) 0.93151(19) 0.0463(9) Uani 1 1 d . . . . .
H11D H 0.7245 0.9319 0.9848 0.069 Uiso 1 1 calc GR . . . .
H11E H 0.7852 0.9126 0.9140 0.069 Uiso 1 1 calc GR . . . .
H11F H 0.6711 0.8272 0.9189 0.069 Uiso 1 1 calc GR . . . .
C12A C 0.7506(3) 1.1969(2) 0.82012(18) 0.0442(9) Uani 1 1 d . . . . .
H12D H 0.8255 1.2146 0.8364 0.066 Uiso 1 1 calc GR . . . .
H12E H 0.7309 1.2567 0.8419 0.066 Uiso 1 1 calc GR . . . .
H12F H 0.7405 1.1806 0.7666 0.066 Uiso 1 1 calc GR . . . .
C13A C 0.2814(2) 0.5877(2) 0.90190(15) 0.0262(7) Uani 1 1 d . . . . .
C14A C 0.1827(2) 0.5701(2) 0.92883(15) 0.0305(7) Uani 1 1 d . . . . .
C15A C 0.1116(2) 0.4666(3) 0.91391(17) 0.0374(8) Uani 1 1 d . . . . .
H15A H 0.0432 0.4528 0.9304 0.045 Uiso 1 1 calc R . . . .
C16A C 0.1356(2) 0.3827(2) 0.87630(18) 0.0370(8) Uani 1 1 d . . . . .
C17A C 0.2374(2) 0.4035(2) 0.85482(16) 0.0324(7) Uani 1 1 d . . . . .
H17A H 0.2562 0.3465 0.8306 0.039 Uiso 1 1 calc R . . . .
C18A C 0.3122(2) 0.5054(2) 0.86789(15) 0.0256(7) Uani 1 1 d . . . . .
C19A C 0.4242(2) 0.5244(2) 0.84970(17) 0.0328(7) Uani 1 1 d . . . . .
H19D H 0.4346 0.5485 0.8054 0.049 Uiso 1 1 calc GR . . . .
H19E H 0.4363 0.4589 0.8413 0.049 Uiso 1 1 calc GR . . . .
H19F H 0.4747 0.5780 0.8905 0.049 Uiso 1 1 calc GR . . . .
C20A C 0.1533(2) 0.6551(3) 0.97604(17) 0.0394(8) Uani 1 1 d . . . . .
H20D H 0.1616 0.6554 1.0274 0.059 Uiso 1 1 calc GR . . . .
H20E H 0.0790 0.6423 0.9615 0.059 Uiso 1 1 calc GR . . . .
H20F H 0.1999 0.7232 0.9701 0.059 Uiso 1 1 calc GR . . . .
C21A C 0.0553(3) 0.2712(3) 0.8593(2) 0.0596(11) Uani 1 1 d . . . . .
H21D H 0.0026 0.2666 0.8945 0.089 Uiso 1 1 calc GR . . . .
H21E H 0.0919 0.2245 0.8628 0.089 Uiso 1 1 calc GR . . . .
H21F H 0.0193 0.2502 0.8097 0.089 Uiso 1 1 calc GR . . . .
C22A C 0.4216(2) 0.6912(2) 0.66924(15) 0.0256(7) Uani 1 1 d . . . . .
C23A C 0.4957(2) 0.6913(2) 0.61826(16) 0.0319(7) Uani 1 1 d . . . . .
H23A H 0.4731 0.6772 0.5679 0.038 Uiso 1 1 calc R . . . .
C24A C 0.6000(3) 0.7113(2) 0.63938(17) 0.0370(8) Uani 1 1 d . . . . .
H24A H 0.6487 0.7115 0.6038 0.044 Uiso 1 1 calc R . . . .
C25A C 0.6340(2) 0.7308(2) 0.71168(17) 0.0341(7) Uani 1 1 d . . . . .
H25A H 0.7058 0.7433 0.7262 0.041 Uiso 1 1 calc R . . . .
C26A C 0.5630(2) 0.7324(2) 0.76338(16) 0.0273(7) Uani 1 1 d . . . . .
H26A H 0.5872 0.7459 0.8134 0.033 Uiso 1 1 calc R . . . .
C27A C 0.4580(2) 0.7148(2) 0.74437(14) 0.0221(6) Uani 1 1 d . . . . .
C28A C 0.1114(3) 0.8085(3) 0.6567(2) 0.0571(11) Uani 1 1 d . . . . .
H28D H 0.1047 0.8501 0.7047 0.086 Uiso 1 1 calc GR . . . .
H28E H 0.0540 0.7996 0.6210 0.086 Uiso 1 1 calc GR . . . .
H28F H 0.1804 0.8448 0.6411 0.086 Uiso 1 1 calc GR . . . .
C29A C -0.0331(3) 0.6191(3) 0.6808(2) 0.0612(11) Uani 1 1 d . . . . .
H29D H -0.0467 0.5471 0.6822 0.092 Uiso 1 1 calc GR . . . .
H29E H -0.0819 0.6178 0.6420 0.092 Uiso 1 1 calc GR . . . .
H29F H -0.0442 0.6590 0.7281 0.092 Uiso 1 1 calc GR . . . .
C30A C 0.1016(3) 0.6115(3) 0.56909(17) 0.0511(10) Uani 1 1 d . . . . .
H30D H 0.1724 0.6405 0.5535 0.077 Uiso 1 1 calc GR . . . .
H30E H 0.0491 0.6195 0.5378 0.077 Uiso 1 1 calc GR . . . .
H30F H 0.0827 0.5368 0.5650 0.077 Uiso 1 1 calc GR . . . .
C31A C 0.1508(2) 0.7186(3) 0.82087(16) 0.0381(8) Uani 1 1 d . . . . .
H31D H 0.1134 0.7624 0.8121 0.057 Uiso 1 1 calc GR . . . .
H31E H 0.1999 0.7553 0.8660 0.057 Uiso 1 1 calc GR . . . .
H31F H 0.0989 0.6520 0.8258 0.057 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.01377(12) -0.15844(10) 0.97162(8) 0.1035(4) Uani 1 1 d . . . . .
Cl2 Cl -0.04160(11) -0.11153(12) 0.83587(9) 0.1071(5) Uani 1 1 d . . . . .
C32 C 0.0448(4) -0.0837(4) 0.9129(3) 0.0930(16) Uani 1 1 d . . . . .
H32A H 0.1088 -0.0974 0.8974 0.112 Uiso 1 1 calc R . . . .
H32B H 0.0681 -0.0083 0.9393 0.112 Uiso 1 1 calc R . . . .
Cl1A Cl 0.17237(8) 0.33519(8) 0.48968(5) 0.0685(3) Uani 1 1 d . . . . .
Cl2A Cl 0.30159(8) 0.51525(7) 0.44267(5) 0.0589(3) Uani 1 1 d . . . . .
C32A C 0.2851(3) 0.4544(3) 0.51356(18) 0.0475(9) Uani 1 1 d . . . . .
H32C H 0.2761 0.5017 0.5589 0.057 Uiso 1 1 calc R . . . .
H32D H 0.3494 0.4403 0.5231 0.057 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 2.1877(8) . ?
Pd1 O1 2.0623(18) . ?
Pd1 N1 2.156(2) . ?
Pd1 C31 2.036(3) . ?
P1 C28 1.813(3) . ?
P1 C29 1.805(3) . ?
P1 C30 1.810(3) . ?
O1 C22 1.317(3) . ?
N1 C1 1.326(3) . ?
N1 C27 1.426(3) . ?
N2 C1 1.383(4) . ?
N2 C2 1.390(4) . ?
N2 C4 1.447(4) . ?
N3 C1 1.379(4) . ?
N3 C3 1.393(4) . ?
N3 C13 1.443(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.322(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 C9 1.400(4) . ?
C5 C6 1.388(5) . ?
C5 C11 1.516(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.511(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 C10 1.505(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.389(4) . ?
C14 C20 1.507(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 C17 1.384(4) . ?
C16 C21 1.524(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 C19 1.504(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(4) . ?
C22 C27 1.423(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Pd1A P2A 2.1926(8) . ?
Pd1A O1A 2.0594(19) . ?
Pd1A N1A 2.135(2) . ?
Pd1A C31A 2.048(3) . ?
P2A C28A 1.815(3) . ?
P2A C29A 1.804(3) . ?
P2A C30A 1.804(3) . ?
O1A C22A 1.318(3) . ?
N1A C1A 1.332(3) . ?
N1A C27A 1.434(3) . ?
N2A C1A 1.370(3) . ?
N2A C2A 1.394(3) . ?
N2A C4A 1.457(3) . ?
N3A C1A 1.374(3) . ?
N3A C3A 1.389(4) . ?
N3A C13A 1.445(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.331(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.386(4) . ?
C4A C9A 1.389(4) . ?
C5A C6A 1.400(4) . ?
C5A C11A 1.517(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.389(4) . ?
C7A C8A 1.382(4) . ?
C7A C12A 1.512(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.395(4) . ?
C9A C10A 1.501(4) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A C14A 1.398(4) . ?
C13A C18A 1.397(4) . ?
C14A C15A 1.386(4) . ?
C14A C20A 1.498(4) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.380(4) . ?
C16A C17A 1.392(4) . ?
C16A C21A 1.509(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(4) . ?
C18A C19A 1.505(4) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A C23A 1.403(4) . ?
C22A C27A 1.420(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.373(4) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.371(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.385(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.382(4) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
Cl1 C32 1.734(5) . ?
Cl2 C32 1.735(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1A C32A 1.766(3) . ?
Cl2A C32A 1.753(3) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 P1 93.43(6) . . ?
O1 Pd1 N1 80.99(8) . . ?
N1 Pd1 P1 170.43(6) . . ?
C31 Pd1 P1 86.65(9) . . ?
C31 Pd1 O1 178.11(11) . . ?
C31 Pd1 N1 99.19(11) . . ?
C28 P1 Pd1 117.84(12) . . ?
C29 P1 Pd1 113.00(11) . . ?
C29 P1 C28 103.75(17) . . ?
C29 P1 C30 102.42(16) . . ?
C30 P1 Pd1 114.75(11) . . ?
C30 P1 C28 103.28(16) . . ?
C22 O1 Pd1 112.34(16) . . ?
C1 N1 Pd1 125.47(18) . . ?
C1 N1 C27 120.6(2) . . ?
C27 N1 Pd1 107.90(16) . . ?
C1 N2 C2 109.2(3) . . ?
C1 N2 C4 128.5(2) . . ?
C2 N2 C4 121.6(2) . . ?
C1 N3 C3 109.8(3) . . ?
C1 N3 C13 126.7(2) . . ?
C3 N3 C13 122.3(3) . . ?
N1 C1 N2 130.5(3) . . ?
N1 C1 N3 124.7(3) . . ?
N3 C1 N2 104.8(2) . . ?
N2 C2 H2 125.7 . . ?
C3 C2 N2 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
N3 C3 H3 126.2 . . ?
C2 C3 N3 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 N2 119.0(3) . . ?
C5 C4 C9 122.3(3) . . ?
C9 C4 N2 118.4(3) . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C11 123.6(3) . . ?
C6 C5 C11 119.1(3) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.8(3) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 117.9(3) . . ?
C6 C7 C12 121.5(3) . . ?
C8 C7 C12 120.6(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 121.3(3) . . ?
C8 C9 C4 117.7(3) . . ?
C8 C9 C10 120.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 120.0(3) . . ?
C14 C13 C18 121.0(3) . . ?
C18 C13 N3 118.7(3) . . ?
C13 C14 C20 124.1(3) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C20 118.6(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 122.9(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C21 121.1(3) . . ?
C17 C16 C21 120.6(3) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C19 121.8(3) . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C19 119.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 120.5(3) . . ?
O1 C22 C27 121.4(2) . . ?
C23 C22 C27 118.1(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 N1 116.0(2) . . ?
C26 C27 N1 124.7(3) . . ?
C26 C27 C22 118.9(3) . . ?
P1 C28 H28A 109.5 . . ?
P1 C28 H28B 109.5 . . ?
P1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C29 H29A 109.5 . . ?
P1 C29 H29B 109.5 . . ?
P1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C30 H30A 109.5 . . ?
P1 C30 H30B 109.5 . . ?
P1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Pd1 C31 H31A 109.5 . . ?
Pd1 C31 H31B 109.5 . . ?
Pd1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1A Pd1A P2A 91.66(6) . . ?
O1A Pd1A N1A 81.30(8) . . ?
N1A Pd1A P2A 171.62(6) . . ?
C31A Pd1A P2A 87.54(8) . . ?
C31A Pd1A O1A 177.33(10) . . ?
C31A Pd1A N1A 99.29(10) . . ?
C28A P2A Pd1A 112.83(12) . . ?
C29A P2A Pd1A 120.09(12) . . ?
C29A P2A C28A 103.64(18) . . ?
C29A P2A C30A 103.02(18) . . ?
C30A P2A Pd1A 112.34(12) . . ?
C30A P2A C28A 103.10(17) . . ?
C22A O1A Pd1A 112.16(16) . . ?
C1A N1A Pd1A 128.13(18) . . ?
C1A N1A C27A 120.1(2) . . ?
C27A N1A Pd1A 108.08(16) . . ?
C1A N2A C2A 110.1(2) . . ?
C1A N2A C4A 128.8(2) . . ?
C2A N2A C4A 120.7(2) . . ?
C1A N3A C3A 110.3(2) . . ?
C1A N3A C13A 127.0(2) . . ?
C3A N3A C13A 122.0(2) . . ?
N1A C1A N2A 130.5(2) . . ?
N1A C1A N3A 124.9(2) . . ?
N2A C1A N3A 104.5(2) . . ?
N2A C2A H2A 126.2 . . ?
C3A C2A N2A 107.5(3) . . ?
C3A C2A H2A 126.2 . . ?
N3A C3A H3A 126.2 . . ?
C2A C3A N3A 107.5(3) . . ?
C2A C3A H3A 126.2 . . ?
C5A C4A N2A 118.1(2) . . ?
C5A C4A C9A 123.0(3) . . ?
C9A C4A N2A 118.6(2) . . ?
C4A C5A C6A 117.3(3) . . ?
C4A C5A C11A 124.0(3) . . ?
C6A C5A C11A 118.6(3) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A C5A 121.7(3) . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A C12A 121.3(3) . . ?
C8A C7A C6A 118.5(3) . . ?
C8A C7A C12A 120.2(3) . . ?
C7A C8A H8A 118.9 . . ?
C7A C8A C9A 122.1(3) . . ?
C9A C8A H8A 118.9 . . ?
C4A C9A C8A 117.2(3) . . ?
C4A C9A C10A 122.5(2) . . ?
C8A C9A C10A 120.1(2) . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C5A C11A H11D 109.5 . . ?
C5A C11A H11E 109.5 . . ?
C5A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C7A C12A H12D 109.5 . . ?
C7A C12A H12E 109.5 . . ?
C7A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14A C13A N3A 119.2(3) . . ?
C18A C13A N3A 118.3(2) . . ?
C18A C13A C14A 122.1(3) . . ?
C13A C14A C20A 123.8(3) . . ?
C15A C14A C13A 116.9(3) . . ?
C15A C14A C20A 119.2(3) . . ?
C14A C15A H15A 118.4 . . ?
C16A C15A C14A 123.1(3) . . ?
C16A C15A H15A 118.4 . . ?
C15A C16A C17A 118.0(3) . . ?
C15A C16A C21A 121.7(3) . . ?
C17A C16A C21A 120.3(3) . . ?
C16A C17A H17A 119.1 . . ?
C18A C17A C16A 121.7(3) . . ?
C18A C17A H17A 119.1 . . ?
C13A C18A C19A 121.9(3) . . ?
C17A C18A C13A 117.9(3) . . ?
C17A C18A C19A 120.1(3) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C14A C20A H20D 109.5 . . ?
C14A C20A H20E 109.5 . . ?
C14A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C16A C21A H21D 109.5 . . ?
C16A C21A H21E 109.5 . . ?
C16A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O1A C22A C23A 120.9(3) . . ?
O1A C22A C27A 121.0(3) . . ?
C23A C22A C27A 118.1(3) . . ?
C22A C23A H23A 119.2 . . ?
C24A C23A C22A 121.6(3) . . ?
C24A C23A H23A 119.2 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.1(3) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.2 . . ?
C24A C25A C26A 119.6(3) . . ?
C26A C25A H25A 120.2 . . ?
C25A C26A H26A 119.0 . . ?
C27A C26A C25A 121.9(3) . . ?
C27A C26A H26A 119.0 . . ?
C22A C27A N1A 116.0(2) . . ?
C26A C27A N1A 125.1(2) . . ?
C26A C27A C22A 118.6(3) . . ?
P2A C28A H28D 109.5 . . ?
P2A C28A H28E 109.5 . . ?
P2A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
P2A C29A H29D 109.5 . . ?
P2A C29A H29E 109.5 . . ?
P2A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
P2A C30A H30D 109.5 . . ?
P2A C30A H30E 109.5 . . ?
P2A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Pd1A C31A H31D 109.5 . . ?
Pd1A C31A H31E 109.5 . . ?
Pd1A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Cl1 C32 Cl2 112.1(2) . . ?
Cl1 C32 H32A 109.2 . . ?
Cl1 C32 H32B 109.2 . . ?
Cl2 C32 H32A 109.2 . . ?
Cl2 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
Cl1A C32A H32C 109.6 . . ?
Cl1A C32A H32D 109.6 . . ?
Cl2A C32A Cl1A 110.29(18) . . ?
Cl2A C32A H32C 109.6 . . ?
Cl2A C32A H32D 109.6 . . ?
H32C C32A H32D 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
