# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_stru4963_0m
_database_code_depnum_ccdc_archive 'CCDC 2288556'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Bern
Germany
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H62 N2 Pd, 2(C6 H6)'
_chemical_formula_sum            'C59 H74 N2 Pd'
_chemical_formula_weight         917.60
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   17.2411(12)
_cell_length_b                   18.2386(11)
_cell_length_c                   32.1839(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10120.3(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    152.65
_cell_measurement_theta_max      18.721
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.7962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3904
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2177
_diffrn_reflns_av_unetI/netI     0.2252
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37672
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.265
_diffrn_ambient_temperature      152.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3517
_reflns_number_total             8384
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2131
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          'poorly diffracting, 2T 49 cutoff.'
_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 Ternary CH refined with riding coordinates:
 C22(H22), C19(H19), C34(H34), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C29(H29), C28(H28), C27(H27), C40(H40),
 C44(H44), C45(H45), C46(H46), C47(H47), C43(H43), C55(H55), C54(H54), C59(H59),
  C58(H58), C57(H57), C56(H56), C50(H50), C49(H49), C48(H48), C53(H53),
 C52(H52), C51(H51)
2.d Fitted hexagon refined as free rotating group:
 C55(C54,C59,C58,C57,C56), C50(C49,C48,C53,C52,C51)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.71216(3) 0.36963(3) 0.34958(2) 0.02448(16) Uani 1 1 d . . . . .
N1 N 0.7677(4) 0.4011(3) 0.40760(16) 0.0290(17) Uani 1 1 d . . . . .
N2 N 0.7926(4) 0.4949(3) 0.30179(15) 0.0208(13) Uani 1 1 d . . . . .
C38 C 0.6276(4) 0.2950(3) 0.3643(2) 0.0236(18) Uani 1 1 d . . . . .
C41 C 0.4874(4) 0.2195(3) 0.3478(2) 0.0239(16) Uani 1 1 d . . . . .
C13 C 0.7305(4) 0.3680(4) 0.44361(19) 0.0263(18) Uani 1 1 d . . . . .
C14 C 0.7653(5) 0.3041(4) 0.4598(2) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.7260(6) 0.2712(4) 0.4931(2) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.746183 0.227054 0.504504 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6599(6) 0.3001(5) 0.5099(2) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.636162 0.277476 0.533253 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6281(5) 0.3625(4) 0.4926(2) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.581888 0.382228 0.504128 0.054 Uiso 1 1 calc R U . . .
C18 C 0.6621(5) 0.3971(4) 0.4585(2) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.6224(5) 0.4642(4) 0.4404(2) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.654676 0.482787 0.416817 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6128(6) 0.5253(4) 0.4716(2) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.575315 0.510489 0.492845 0.080 Uiso 1 1 calc R U . . .
H24B H 0.593951 0.569397 0.457370 0.080 Uiso 1 1 calc R U . . .
H24C H 0.662881 0.535779 0.484684 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5421(5) 0.4430(4) 0.4233(2) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.548047 0.405208 0.401956 0.061 Uiso 1 1 calc R U . . .
H23B H 0.517311 0.486375 0.411212 0.061 Uiso 1 1 calc R U . . .
H23C H 0.509901 0.424085 0.446007 0.061 Uiso 1 1 calc R U . . .
C19 C 0.8376(5) 0.2696(4) 0.4414(2) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.867987 0.309541 0.427661 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8900(5) 0.2345(4) 0.4741(2) 0.048(3) Uani 1 1 d . . . . .
H21A H 0.904305 0.271298 0.494913 0.072 Uiso 1 1 calc R U . . .
H21B H 0.936942 0.215566 0.460717 0.072 Uiso 1 1 calc R U . . .
H21C H 0.862265 0.194131 0.487636 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8148(5) 0.2144(4) 0.4077(2) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.787321 0.173061 0.420377 0.066 Uiso 1 1 calc R U . . .
H20B H 0.861650 0.196413 0.393695 0.066 Uiso 1 1 calc R U . . .
H20C H 0.780969 0.238306 0.387303 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8240(5) 0.4468(4) 0.4071(2) 0.0285(19) Uani 1 1 d . . . . .
C9 C 0.8644(5) 0.4833(4) 0.4438(2) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.8322(5) 0.5624(3) 0.4486(2) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.852337 0.593346 0.426198 0.068 Uiso 1 1 calc R U . . .
H12B H 0.848554 0.582516 0.475500 0.068 Uiso 1 1 calc R U . . .
H12C H 0.775432 0.561337 0.447321 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9538(5) 0.4866(4) 0.4386(2) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.974090 0.436855 0.434624 0.071 Uiso 1 1 calc R U . . .
H11B H 0.977055 0.508230 0.463502 0.071 Uiso 1 1 calc R U . . .
H11C H 0.966745 0.516647 0.414316 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8516(5) 0.4459(4) 0.4864(2) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.796107 0.445482 0.492918 0.058 Uiso 1 1 calc R U . . .
H10B H 0.879642 0.473117 0.507907 0.058 Uiso 1 1 calc R U . . .
H10C H 0.870997 0.395442 0.485247 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8532(5) 0.4621(4) 0.3625(2) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.7875(5) 0.4478(3) 0.3318(2) 0.0271(17) Uani 1 1 d . . . . .
C25 C 0.7440(4) 0.4908(3) 0.2649(2) 0.0230(18) Uani 1 1 d . . . . .
C30 C 0.7697(5) 0.4476(3) 0.2313(2) 0.0252(19) Uani 1 1 d . . . . .
C34 C 0.8442(5) 0.4046(4) 0.2313(2) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.875537 0.421059 0.255728 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8281(5) 0.3225(4) 0.2366(2) 0.055(3) Uani 1 1 d . . . . .
H35A H 0.796161 0.314763 0.261463 0.082 Uiso 1 1 calc R U . . .
H35B H 0.877255 0.296101 0.239704 0.082 Uiso 1 1 calc R U . . .
H35C H 0.800429 0.304039 0.212164 0.082 Uiso 1 1 calc R U . . .
C36 C 0.8926(5) 0.4179(4) 0.1922(2) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.865984 0.396859 0.168093 0.065 Uiso 1 1 calc R U . . .
H36B H 0.943520 0.394644 0.195401 0.065 Uiso 1 1 calc R U . . .
H36C H 0.899399 0.470748 0.188062 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7221(5) 0.4450(4) 0.1968(2) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.737508 0.416188 0.173618 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6541(5) 0.4823(4) 0.1948(2) 0.043(2) Uani 1 1 d . . . . .
H28 H 0.623417 0.480167 0.170309 0.052 Uiso 1 1 calc R U . . .
C27 C 0.6298(5) 0.5231(4) 0.2282(2) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.582174 0.549160 0.226570 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6744(5) 0.5269(4) 0.2648(2) 0.0283(19) Uani 1 1 d . . . . .
C31 C 0.6388(5) 0.5679(4) 0.3019(2) 0.0303(19) Uani 1 1 d . . . . .
H31 H 0.679241 0.570143 0.324175 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5695(5) 0.5267(4) 0.3197(2) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.546849 0.555183 0.342479 0.067 Uiso 1 1 calc R U . . .
H32B H 0.586473 0.478892 0.330119 0.067 Uiso 1 1 calc R U . . .
H32C H 0.530586 0.519693 0.297846 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6160(5) 0.6469(4) 0.2914(2) 0.045(2) Uani 1 1 d . . . . .
H33A H 0.574606 0.646639 0.270525 0.068 Uiso 1 1 calc R U . . .
H33B H 0.661238 0.673014 0.280288 0.068 Uiso 1 1 calc R U . . .
H33C H 0.597718 0.671719 0.316539 0.068 Uiso 1 1 calc R U . . .
C4 C 0.8535(5) 0.5556(3) 0.3076(2) 0.0232(18) Uani 1 1 d . . . . .
C5 C 0.9148(5) 0.5545(4) 0.2739(2) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.949893 0.596250 0.277621 0.060 Uiso 1 1 calc R U . . .
H5B H 0.889743 0.557886 0.246612 0.060 Uiso 1 1 calc R U . . .
H5C H 0.944323 0.508735 0.275625 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8820(5) 0.5389(4) 0.3507(2) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.861713 0.575653 0.370565 0.062 Uiso 1 1 calc R U . . .
H3B H 0.939374 0.540557 0.351464 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8147(5) 0.6314(4) 0.3051(2) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.775943 0.635805 0.327278 0.077 Uiso 1 1 calc R U . . .
H6B H 0.789318 0.637017 0.278077 0.077 Uiso 1 1 calc R U . . .
H6C H 0.854078 0.669676 0.308515 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9138(5) 0.4014(4) 0.3525(2) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.888893 0.353187 0.354116 0.074 Uiso 1 1 calc R U . . .
H7B H 0.956283 0.403830 0.372705 0.074 Uiso 1 1 calc R U . . .
H7C H 0.934427 0.408943 0.324466 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5939(5) 0.2943(3) 0.3240(2) 0.0262(18) Uani 1 1 d . . . . .
C40 C 0.5263(5) 0.2583(3) 0.3156(2) 0.0270(19) Uani 1 1 d . . . . .
H40 H 0.505226 0.259241 0.288276 0.032 Uiso 1 1 calc R U . . .
C42 C 0.5207(4) 0.2183(3) 0.3875(2) 0.0232(18) Uani 1 1 d . . . . .
C44 C 0.4817(5) 0.1800(4) 0.4202(2) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.502902 0.179560 0.447451 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4130(5) 0.1438(4) 0.4119(2) 0.036(2) Uani 1 1 d . . . . .
H45 H 0.386954 0.118854 0.433762 0.043 Uiso 1 1 calc R U . . .
C46 C 0.3809(5) 0.1431(4) 0.3719(2) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.334247 0.117231 0.366381 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4180(5) 0.1803(4) 0.3410(2) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.396255 0.179801 0.313868 0.039 Uiso 1 1 calc R U . . .
C43 C 0.5917(5) 0.2571(4) 0.3957(2) 0.0287(19) Uani 1 1 d . . . . .
H43 H 0.613643 0.256421 0.422774 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6488(4) 0.3382(3) 0.2982(2) 0.0277(18) Uani 1 1 d . . . . .
H37A H 0.623633 0.379827 0.283814 0.033 Uiso 1 1 calc R U . . .
H37B H 0.678886 0.308109 0.278345 0.033 Uiso 1 1 calc R U . . .
C55 C 0.4519(4) 0.7082(7) 0.3656(3) 0.108(5) Uani 1 1 d G . . . .
H55 H 0.494321 0.728879 0.380345 0.130 Uiso 1 1 calc R U . . .
C54 C 0.4157(7) 0.6454(6) 0.38047(18) 0.117(6) Uani 1 1 d G . . . .
H54 H 0.433407 0.623103 0.405411 0.140 Uiso 1 1 calc R U . . .
C59 C 0.3536(7) 0.6152(3) 0.3589(3) 0.105(5) Uani 1 1 d G . . . .
H59 H 0.328908 0.572243 0.369055 0.126 Uiso 1 1 calc R U . . .
C58 C 0.3277(4) 0.6478(6) 0.3224(3) 0.083(4) Uani 1 1 d G . . . .
H58 H 0.285322 0.627160 0.307634 0.100 Uiso 1 1 calc R U . . .
C57 C 0.3639(6) 0.7106(5) 0.30750(18) 0.079(3) Uani 1 1 d G . . . .
H57 H 0.346234 0.732936 0.282568 0.095 Uiso 1 1 calc R U . . .
C56 C 0.4260(6) 0.7409(3) 0.3291(3) 0.082(4) Uani 1 1 d G . . . .
H56 H 0.450734 0.783796 0.318923 0.098 Uiso 1 1 calc R U . . .
C50 C 0.6939(4) 0.6624(4) 0.58996(17) 0.067(3) Uani 1 1 d G . . . .
H50 H 0.651334 0.695069 0.592797 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6812(3) 0.5901(5) 0.57812(17) 0.064(3) Uani 1 1 d G . . . .
H49 H 0.629993 0.573353 0.572852 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7435(5) 0.5423(3) 0.57397(15) 0.058(3) Uani 1 1 d G . . . .
H48 H 0.734876 0.492861 0.565875 0.069 Uiso 1 1 calc R U . . .
C53 C 0.8185(4) 0.5668(4) 0.58168(16) 0.063(3) Uani 1 1 d G . . . .
H53 H 0.861100 0.534084 0.578845 0.076 Uiso 1 1 calc R U . . .
C52 C 0.8312(4) 0.6391(4) 0.59353(16) 0.068(3) Uani 1 1 d G . . . .
H52 H 0.882442 0.655800 0.598790 0.082 Uiso 1 1 calc R U . . .
C51 C 0.7689(6) 0.6869(3) 0.59767(16) 0.067(3) Uani 1 1 d G . . . .
H51 H 0.777560 0.736293 0.605767 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.175(6) . ?
Pd1 C38 2.049(7) . ?
Pd1 C1 2.011(7) . ?
Pd1 C37 2.062(6) . ?
N1 C13 1.455(8) . ?
N1 C8 1.279(9) . ?
N2 C1 1.297(7) . ?
N2 C25 1.454(8) . ?
N2 C4 1.536(8) . ?
C38 C39 1.420(9) . ?
C38 C43 1.374(9) . ?
C41 C40 1.425(9) . ?
C41 C42 1.399(9) . ?
C41 C47 1.411(9) . ?
C13 C14 1.410(9) . ?
C13 C18 1.379(10) . ?
C14 C15 1.405(10) . ?
C14 C19 1.516(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(10) . ?
C18 C22 1.517(9) . ?
C22 H22 1.0000 . ?
C22 C24 1.509(9) . ?
C22 C23 1.538(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.527(9) . ?
C19 C20 1.532(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 C9 1.524(9) . ?
C8 C2 1.548(9) . ?
C9 C12 1.554(9) . ?
C9 C11 1.552(11) . ?
C9 C10 1.547(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 C1 1.524(10) . ?
C2 C3 1.534(9) . ?
C2 C7 1.555(10) . ?
C25 C30 1.411(9) . ?
C25 C26 1.368(10) . ?
C30 C34 1.505(10) . ?
C30 C29 1.383(10) . ?
C34 H34 1.0000 . ?
C34 C35 1.533(9) . ?
C34 C36 1.530(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.356(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.373(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.410(9) . ?
C26 C31 1.537(9) . ?
C31 H31 1.0000 . ?
C31 C32 1.522(10) . ?
C31 C33 1.533(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 C5 1.514(9) . ?
C4 C3 1.503(9) . ?
C4 C6 1.537(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C39 C40 1.366(10) . ?
C39 C37 1.491(9) . ?
C40 H40 0.9500 . ?
C42 C44 1.432(9) . ?
C42 C43 1.438(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.362(9) . ?
C47 H47 0.9500 . ?
C43 H43 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C55 C56 1.3900 . ?
C54 H54 0.9500 . ?
C54 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 H56 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C50 C51 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 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
C38 Pd1 N1 106.9(2) . . ?
C38 Pd1 C37 67.9(3) . . ?
C1 Pd1 N1 76.9(2) . . ?
C1 Pd1 C38 174.5(3) . . ?
C1 Pd1 C37 108.2(3) . . ?
C37 Pd1 N1 173.8(3) . . ?
C13 N1 Pd1 112.4(4) . . ?
C8 N1 Pd1 119.7(5) . . ?
C8 N1 C13 127.9(6) . . ?
C1 N2 C25 122.3(6) . . ?
C1 N2 C4 115.7(6) . . ?
C25 N2 C4 122.0(5) . . ?
C39 C38 Pd1 95.0(4) . . ?
C43 C38 Pd1 145.6(6) . . ?
C43 C38 C39 118.8(7) . . ?
C42 C41 C40 118.6(7) . . ?
C42 C41 C47 118.8(7) . . ?
C47 C41 C40 122.5(7) . . ?
C14 C13 N1 116.7(7) . . ?
C18 C13 N1 119.5(6) . . ?
C18 C13 C14 123.6(7) . . ?
C13 C14 C19 123.3(6) . . ?
C15 C14 C13 115.5(8) . . ?
C15 C14 C19 121.2(7) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(7) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(7) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(8) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.3(7) . . ?
C13 C18 C22 124.2(7) . . ?
C17 C18 C22 118.5(8) . . ?
C18 C22 H22 108.3 . . ?
C18 C22 C23 109.9(6) . . ?
C24 C22 C18 113.0(6) . . ?
C24 C22 H22 108.3 . . ?
C24 C22 C23 108.8(7) . . ?
C23 C22 H22 108.3 . . ?
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 . . ?
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 . . ?
C14 C19 H19 107.5 . . ?
C14 C19 C21 113.0(6) . . ?
C14 C19 C20 109.8(7) . . ?
C21 C19 H19 107.5 . . ?
C21 C19 C20 111.4(6) . . ?
C20 C19 H19 107.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C8 C9 128.4(7) . . ?
N1 C8 C2 112.1(6) . . ?
C9 C8 C2 119.4(7) . . ?
C8 C9 C12 108.7(6) . . ?
C8 C9 C11 112.8(6) . . ?
C8 C9 C10 115.4(6) . . ?
C11 C9 C12 109.3(6) . . ?
C10 C9 C12 105.6(6) . . ?
C10 C9 C11 104.7(6) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C8 C2 C7 106.4(6) . . ?
C1 C2 C8 109.1(6) . . ?
C1 C2 C3 103.7(5) . . ?
C1 C2 C7 104.1(6) . . ?
C3 C2 C8 119.9(6) . . ?
C3 C2 C7 112.5(7) . . ?
N2 C1 Pd1 136.5(6) . . ?
N2 C1 C2 108.5(6) . . ?
C2 C1 Pd1 114.7(4) . . ?
C30 C25 N2 118.2(7) . . ?
C26 C25 N2 118.9(6) . . ?
C26 C25 C30 122.8(7) . . ?
C25 C30 C34 124.0(7) . . ?
C29 C30 C25 116.7(7) . . ?
C29 C30 C34 119.3(6) . . ?
C30 C34 H34 107.7 . . ?
C30 C34 C35 110.7(7) . . ?
C30 C34 C36 112.5(6) . . ?
C35 C34 H34 107.7 . . ?
C36 C34 H34 107.7 . . ?
C36 C34 C35 110.3(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C29 H29 118.9 . . ?
C28 C29 C30 122.3(7) . . ?
C28 C29 H29 118.9 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 119.9(8) . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 120.9(8) . . ?
C26 C27 H27 119.5 . . ?
C25 C26 C27 117.3(7) . . ?
C25 C26 C31 125.5(7) . . ?
C27 C26 C31 117.1(8) . . ?
C26 C31 H31 107.4 . . ?
C32 C31 C26 111.4(6) . . ?
C32 C31 H31 107.4 . . ?
C32 C31 C33 110.2(7) . . ?
C33 C31 C26 112.8(6) . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C4 C6 110.1(6) . . ?
C5 C4 N2 112.4(5) . . ?
C5 C4 C6 106.2(6) . . ?
C3 C4 N2 100.9(5) . . ?
C3 C4 C5 115.5(7) . . ?
C3 C4 C6 111.8(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 C2 107.9(6) . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 C39 C37 104.0(6) . . ?
C40 C39 C38 122.4(7) . . ?
C40 C39 C37 133.5(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.7(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C42 C44 119.1(7) . . ?
C41 C42 C43 120.7(6) . . ?
C44 C42 C43 120.2(7) . . ?
C42 C44 H44 120.2 . . ?
C45 C44 C42 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.3(7) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.8(8) . . ?
C47 C46 H46 120.6 . . ?
C41 C47 H47 118.8 . . ?
C46 C47 C41 122.4(7) . . ?
C46 C47 H47 118.8 . . ?
C38 C43 C42 119.7(7) . . ?
C38 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
Pd1 C37 H37A 113.2 . . ?
Pd1 C37 H37B 113.2 . . ?
C39 C37 Pd1 92.3(4) . . ?
C39 C37 H37A 113.2 . . ?
C39 C37 H37B 113.2 . . ?
H37A C37 H37B 110.6 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C59 120.0 . . ?
C59 C54 H54 120.0 . . ?
C54 C59 H59 120.0 . . ?
C54 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C53 120.0 . . ?
C53 C48 H48 120.0 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C13 C14 98.0(6) . . . . ?
Pd1 N1 C13 C18 -78.2(7) . . . . ?
Pd1 N1 C8 C9 171.8(6) . . . . ?
Pd1 N1 C8 C2 -10.3(8) . . . . ?
Pd1 C38 C39 C40 -172.5(6) . . . . ?
Pd1 C38 C39 C37 8.0(6) . . . . ?
Pd1 C38 C43 C42 168.2(7) . . . . ?
N1 C13 C14 C15 -176.8(6) . . . . ?
N1 C13 C14 C19 -0.3(10) . . . . ?
N1 C13 C18 C17 178.7(6) . . . . ?
N1 C13 C18 C22 -1.7(11) . . . . ?
N1 C8 C9 C12 -100.3(9) . . . . ?
N1 C8 C9 C11 138.3(8) . . . . ?
N1 C8 C9 C10 18.1(11) . . . . ?
N1 C8 C2 C1 25.4(8) . . . . ?
N1 C8 C2 C3 144.7(7) . . . . ?
N1 C8 C2 C7 -86.3(8) . . . . ?
N2 C25 C30 C34 0.7(10) . . . . ?
N2 C25 C30 C29 -179.9(6) . . . . ?
N2 C25 C26 C27 178.5(6) . . . . ?
N2 C25 C26 C31 -4.8(10) . . . . ?
N2 C4 C3 C2 13.9(8) . . . . ?
C38 C39 C40 C41 -0.4(11) . . . . ?
C38 C39 C37 Pd1 -7.9(5) . . . . ?
C41 C42 C44 C45 1.3(10) . . . . ?
C41 C42 C43 C38 -0.6(10) . . . . ?
C13 N1 C8 C9 -4.6(13) . . . . ?
C13 N1 C8 C2 173.3(6) . . . . ?
C13 C14 C15 C16 -2.1(12) . . . . ?
C13 C14 C19 C21 146.0(7) . . . . ?
C13 C14 C19 C20 -89.0(8) . . . . ?
C13 C18 C22 C24 -120.8(8) . . . . ?
C13 C18 C22 C23 117.4(8) . . . . ?
C14 C13 C18 C17 2.8(11) . . . . ?
C14 C13 C18 C22 -177.6(7) . . . . ?
C14 C15 C16 C17 2.8(13) . . . . ?
C15 C14 C19 C21 -37.8(10) . . . . ?
C15 C14 C19 C20 87.2(8) . . . . ?
C15 C16 C17 C18 -0.5(13) . . . . ?
C16 C17 C18 C13 -2.1(11) . . . . ?
C16 C17 C18 C22 178.2(7) . . . . ?
C17 C18 C22 C24 58.8(10) . . . . ?
C17 C18 C22 C23 -63.0(9) . . . . ?
C18 C13 C14 C15 -0.7(11) . . . . ?
C18 C13 C14 C19 175.7(7) . . . . ?
C19 C14 C15 C16 -178.7(8) . . . . ?
C8 N1 C13 C14 -85.4(9) . . . . ?
C8 N1 C13 C18 98.4(9) . . . . ?
C8 C2 C1 Pd1 -30.7(7) . . . . ?
C8 C2 C1 N2 144.5(6) . . . . ?
C8 C2 C3 C4 -140.2(7) . . . . ?
C9 C8 C2 C1 -156.5(6) . . . . ?
C9 C8 C2 C3 -37.2(10) . . . . ?
C9 C8 C2 C7 91.7(8) . . . . ?
C2 C8 C9 C12 82.0(8) . . . . ?
C2 C8 C9 C11 -39.4(9) . . . . ?
C2 C8 C9 C10 -159.6(6) . . . . ?
C1 N2 C25 C30 -87.7(8) . . . . ?
C1 N2 C25 C26 90.2(8) . . . . ?
C1 N2 C4 C5 119.3(7) . . . . ?
C1 N2 C4 C3 -4.3(8) . . . . ?
C1 N2 C4 C6 -122.5(6) . . . . ?
C1 C2 C3 C4 -18.2(8) . . . . ?
C25 N2 C1 Pd1 -13.7(11) . . . . ?
C25 N2 C1 C2 172.7(6) . . . . ?
C25 N2 C4 C5 -60.7(9) . . . . ?
C25 N2 C4 C3 175.7(6) . . . . ?
C25 N2 C4 C6 57.4(8) . . . . ?
C25 C30 C34 C35 105.4(8) . . . . ?
C25 C30 C34 C36 -130.7(7) . . . . ?
C25 C30 C29 C28 0.3(11) . . . . ?
C25 C26 C31 C32 -108.3(8) . . . . ?
C25 C26 C31 C33 127.1(7) . . . . ?
C30 C25 C26 C27 -3.7(10) . . . . ?
C30 C25 C26 C31 172.9(6) . . . . ?
C30 C29 C28 C27 -1.4(12) . . . . ?
C34 C30 C29 C28 179.8(7) . . . . ?
C29 C30 C34 C35 -74.1(9) . . . . ?
C29 C30 C34 C36 49.8(9) . . . . ?
C29 C28 C27 C26 -0.1(11) . . . . ?
C28 C27 C26 C25 2.6(10) . . . . ?
C28 C27 C26 C31 -174.4(6) . . . . ?
C27 C26 C31 C32 68.4(8) . . . . ?
C27 C26 C31 C33 -56.2(9) . . . . ?
C26 C25 C30 C34 -177.1(7) . . . . ?
C26 C25 C30 C29 2.3(10) . . . . ?
C4 N2 C1 Pd1 166.3(6) . . . . ?
C4 N2 C1 C2 -7.3(8) . . . . ?
C4 N2 C25 C30 92.4(7) . . . . ?
C4 N2 C25 C26 -89.7(8) . . . . ?
C5 C4 C3 C2 -107.5(7) . . . . ?
C3 C2 C1 Pd1 -159.6(5) . . . . ?
C3 C2 C1 N2 15.6(8) . . . . ?
C6 C4 C3 C2 130.9(7) . . . . ?
C7 C2 C1 Pd1 82.6(6) . . . . ?
C7 C2 C1 N2 -102.3(6) . . . . ?
C7 C2 C3 C4 93.7(8) . . . . ?
C39 C38 C43 C42 -0.7(10) . . . . ?
C40 C41 C42 C44 179.4(6) . . . . ?
C40 C41 C42 C43 1.5(10) . . . . ?
C40 C41 C47 C46 180.0(7) . . . . ?
C40 C39 C37 Pd1 172.7(8) . . . . ?
C42 C41 C40 C39 -1.0(10) . . . . ?
C42 C41 C47 C46 2.0(10) . . . . ?
C42 C44 C45 C46 0.6(11) . . . . ?
C44 C42 C43 C38 -178.5(6) . . . . ?
C44 C45 C46 C47 -1.3(11) . . . . ?
C45 C46 C47 C41 0.0(11) . . . . ?
C47 C41 C40 C39 -179.0(7) . . . . ?
C47 C41 C42 C44 -2.5(9) . . . . ?
C47 C41 C42 C43 179.6(6) . . . . ?
C43 C38 C39 C40 1.2(11) . . . . ?
C43 C38 C39 C37 -178.3(6) . . . . ?
C43 C42 C44 C45 179.2(7) . . . . ?
C37 C39 C40 C41 179.0(7) . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C54 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C56 C55 C54 C59 0.0 . . . . ?
C50 C49 C48 C53 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C48 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51 C50 C49 C48 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT020_stru4963_0m         
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.218 Report
RESPONSE: :  The structure was solved based on comparably poor diffraction data, 
due to poor scattering behavior.  Recrystallization from various solvents 
turned out to be unsuccessful.  
The best choice of single crystal was obtained from benzene solutions, 
which led to the incorporation of solvent molecules.  
The crystals were thin, colorless needles, 
which further complicated the data collection.  
We are aware of the high value of Rint and provided the only 
and hence best data where a structure solution was possible.  
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_aag1902
_database_code_depnum_ccdc_archive 'CCDC 2288558'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N2 Pd, C5 H5 N'
_chemical_formula_sum            'C27 H23 N3 Pd'
_chemical_formula_weight         495.88
_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'
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                   9.6158(6)
_cell_length_b                   10.0704(7)
_cell_length_c                   12.4686(8)
_cell_angle_alpha                80.144(2)
_cell_angle_beta                 75.837(2)
_cell_angle_gamma                67.448(2)
_cell_volume                     1077.13(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.612
_diffrn_reflns_theta_min         1.691
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4945
_reflns_number_total             6011
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+2.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.25069(3) -0.01352(3) 0.01987(2) 0.01614(7) Uani 1 1 d . . . . .
N1 N 0.2268(3) 0.1968(3) -0.0588(2) 0.0198(5) Uani 1 1 d . . . . .
N2 N 0.2925(3) -0.0855(3) -0.1398(2) 0.0229(6) Uani 1 1 d . . . . .
C1 C 0.2072(4) 0.0447(3) 0.1738(3) 0.0217(7) Uani 1 1 d . . . . .
C2 C 0.1738(5) 0.1822(4) 0.2034(3) 0.0384(10) Uani 1 1 d . . . . .
H2 H 0.172527 0.259025 0.147132 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1421(7) 0.2090(5) 0.3146(4) 0.0629(17) Uani 1 1 d . . . . .
H3 H 0.120597 0.303402 0.333289 0.075 Uiso 1 1 calc R . . . .
C4 C 0.1419(7) 0.0991(5) 0.3978(4) 0.0589(15) Uani 1 1 d . . . . .
H4 H 0.120141 0.117836 0.473407 0.071 Uiso 1 1 calc R . . . .
C5 C 0.1734(5) -0.0384(4) 0.3703(3) 0.0349(9) Uani 1 1 d . . . . .
H5 H 0.172797 -0.114092 0.427305 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2060(4) -0.0661(3) 0.2599(3) 0.0224(7) Uani 1 1 d . . . . .
C7 C 0.2411(3) -0.2069(3) 0.2205(3) 0.0187(6) Uani 1 1 d . . . . .
C8 C 0.2506(4) -0.3333(4) 0.2887(3) 0.0259(7) Uani 1 1 d . . . . .
H8 H 0.229822 -0.331779 0.367099 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2905(5) -0.4619(4) 0.2422(3) 0.0376(10) Uani 1 1 d . . . . .
H9 H 0.297711 -0.548633 0.288525 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3198(5) -0.4630(4) 0.1279(3) 0.0395(10) Uani 1 1 d . . . . .
H10 H 0.348232 -0.551020 0.095909 0.047 Uiso 1 1 calc R . . . .
C11 C 0.3079(4) -0.3359(4) 0.0597(3) 0.0286(8) Uani 1 1 d . . . . .
H11 H 0.326636 -0.338111 -0.018561 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2691(3) -0.2057(3) 0.1039(3) 0.0176(6) Uani 1 1 d . . . . .
C13 C 0.0935(5) 0.2835(4) -0.0874(4) 0.0343(9) Uani 1 1 d . . . . .
H13 H 0.012945 0.247088 -0.076707 0.041 Uiso 1 1 calc R . . . .
C14 C 0.0691(5) 0.4242(4) -0.1321(3) 0.0393(10) Uani 1 1 d . . . . .
H14 H -0.027245 0.483383 -0.150885 0.047 Uiso 1 1 calc R . . . .
C15 C 0.1846(5) 0.4776(4) -0.1492(3) 0.0327(9) Uani 1 1 d . . . . .
H15 H 0.169300 0.574457 -0.178635 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3237(5) 0.3878(4) -0.1227(3) 0.0304(8) Uani 1 1 d . . . . .
H16 H 0.406718 0.421154 -0.135160 0.037 Uiso 1 1 calc R . . . .
C17 C 0.3404(4) 0.2483(3) -0.0776(3) 0.0226(7) Uani 1 1 d . . . . .
H17 H 0.436383 0.186878 -0.059423 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4309(5) -0.1161(4) -0.2071(3) 0.0372(10) Uani 1 1 d . . . . .
H18 H 0.512165 -0.106004 -0.182595 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4585(7) -0.1618(4) -0.3112(4) 0.0592(16) Uani 1 1 d . . . . .
H19 H 0.557670 -0.182485 -0.357283 0.071 Uiso 1 1 calc R . . . .
C20 C 0.3420(8) -0.1773(5) -0.3483(3) 0.0626(17) Uani 1 1 d . . . . .
H20 H 0.359586 -0.209795 -0.419235 0.075 Uiso 1 1 calc R . . . .
C21 C 0.2013(6) -0.1446(4) -0.2802(3) 0.0434(11) Uani 1 1 d . . . . .
H21 H 0.118169 -0.152681 -0.303547 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1803(4) -0.0996(4) -0.1767(3) 0.0268(7) Uani 1 1 d . . . . .
H22 H 0.081588 -0.077752 -0.129900 0.032 Uiso 1 1 calc R . . . .
N100 N 0.3003(4) 0.4881(4) -0.4394(3) 0.0368(8) Uani 1 1 d . . . . .
C101 C 0.4144(4) 0.3709(5) -0.4039(4) 0.0415(10) Uani 1 1 d . . . . .
H101 H 0.508251 0.379993 -0.401324 0.050 Uiso 1 1 calc R . . . .
C102 C 0.3969(4) 0.2399(4) -0.3718(3) 0.0343(9) Uani 1 1 d . . . . .
H102 H 0.478263 0.158638 -0.348876 0.041 Uiso 1 1 calc R . . . .
C103 C 0.2626(5) 0.2284(4) -0.3735(4) 0.0418(10) Uani 1 1 d . . . . .
H103 H 0.246726 0.139485 -0.350983 0.050 Uiso 1 1 calc R . . . .
C104 C 0.1490(5) 0.3486(5) -0.4085(5) 0.0587(15) Uani 1 1 d . . . . .
H104 H 0.052785 0.342942 -0.408966 0.070 Uiso 1 1 calc R . . . .
C105 C 0.1721(4) 0.4757(4) -0.4424(3) 0.0304(8) Uani 1 1 d . . . . .
H105 H 0.093192 0.556424 -0.468796 0.037 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 N1 2.127(3) . ?
Pd1 N2 2.128(3) . ?
Pd1 C1 2.002(3) . ?
Pd1 C12 2.002(3) . ?
N1 C13 1.339(4) . ?
N1 C17 1.336(4) . ?
N2 C18 1.341(4) . ?
N2 C22 1.335(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.411(4) . ?
C2 C3 1.395(6) . ?
C3 C4 1.381(6) . ?
C4 C5 1.384(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.468(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.410(4) . ?
C8 C9 1.388(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.391(4) . ?
C13 C14 1.383(5) . ?
C14 C15 1.368(6) . ?
C15 C16 1.379(6) . ?
C16 C17 1.383(4) . ?
C18 C19 1.382(6) . ?
C19 C20 1.380(8) . ?
C20 C21 1.361(7) . ?
C21 C22 1.383(5) . ?
N100 C101 1.363(5) . ?
N100 C105 1.295(5) . ?
C101 C102 1.373(6) . ?
C102 C103 1.345(6) . ?
C103 C104 1.373(6) . ?
C104 C105 1.362(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 88.36(10) . . ?
C1 Pd1 N1 94.66(12) . . ?
C1 Pd1 N2 176.68(12) . . ?
C1 Pd1 C12 81.41(13) . . ?
C12 Pd1 N1 176.06(12) . . ?
C12 Pd1 N2 95.57(12) . . ?
C13 N1 Pd1 120.1(2) . . ?
C17 N1 Pd1 121.8(2) . . ?
C17 N1 C13 118.1(3) . . ?
C18 N2 Pd1 121.5(3) . . ?
C22 N2 Pd1 120.7(2) . . ?
C22 N2 C18 117.8(3) . . ?
C2 C1 Pd1 126.7(3) . . ?
C2 C1 C6 117.8(3) . . ?
C6 C1 Pd1 115.4(2) . . ?
C1 C2 C3 120.9(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 119.6(4) . . ?
C4 C5 C6 120.3(3) . . ?
C1 C6 C7 113.8(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 125.4(3) . . ?
C8 C7 C6 124.7(3) . . ?
C8 C7 C12 121.2(3) . . ?
C12 C7 C6 114.0(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 120.4(3) . . ?
C12 C11 C10 121.2(3) . . ?
C7 C12 Pd1 115.3(2) . . ?
C11 C12 Pd1 127.1(3) . . ?
C11 C12 C7 117.6(3) . . ?
N1 C13 C14 122.2(4) . . ?
C15 C14 C13 119.5(4) . . ?
C14 C15 C16 118.6(3) . . ?
C15 C16 C17 119.0(3) . . ?
N1 C17 C16 122.5(3) . . ?
N2 C18 C19 121.8(5) . . ?
C20 C19 C18 120.0(4) . . ?
C21 C20 C19 118.1(4) . . ?
C20 C21 C22 119.5(5) . . ?
N2 C22 C21 122.9(4) . . ?
C105 N100 C101 119.2(3) . . ?
N100 C101 C102 121.5(3) . . ?
C103 C102 C101 118.9(4) . . ?
C102 C103 C104 118.3(4) . . ?
C105 C104 C103 121.0(4) . . ?
N100 C105 C104 121.0(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 N1 C13 C14 175.7(3) . . . . ?
Pd1 N1 C17 C16 -176.1(3) . . . . ?
Pd1 N2 C18 C19 -179.5(3) . . . . ?
Pd1 N2 C22 C21 179.4(3) . . . . ?
Pd1 C1 C2 C3 178.5(4) . . . . ?
Pd1 C1 C6 C5 -178.4(3) . . . . ?
Pd1 C1 C6 C7 1.5(4) . . . . ?
N1 C13 C14 C15 0.7(6) . . . . ?
N2 C18 C19 C20 -0.1(6) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C1 C6 C7 C8 178.3(3) . . . . ?
C1 C6 C7 C12 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C4 C5 C6 C7 180.0(4) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C12 179.6(3) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C6 C7 C8 C9 -177.5(3) . . . . ?
C6 C7 C12 Pd1 -1.1(3) . . . . ?
C6 C7 C12 C11 178.1(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C7 C12 Pd1 -179.7(2) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 Pd1 178.6(3) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
C13 N1 C17 C16 1.7(5) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -1.4(5) . . . . ?
C15 C16 C17 N1 0.1(5) . . . . ?
C17 N1 C13 C14 -2.1(6) . . . . ?
C18 N2 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 N2 0.4(6) . . . . ?
C22 N2 C18 C19 -0.5(5) . . . . ?
N100 C101 C102 C103 -1.4(6) . . . . ?
C101 N100 C105 C104 1.5(6) . . . . ?
C101 C102 C103 C104 0.7(6) . . . . ?
C102 C103 C104 C105 1.1(7) . . . . ?
C103 C104 C105 N100 -2.2(7) . . . . ?
C105 N100 C101 C102 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_aag1903
_database_code_depnum_ccdc_archive 'CCDC 2288559'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H59 N3 Pd'
_chemical_formula_sum            'C43 H59 N3 Pd'
_chemical_formula_weight         724.33
_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'
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                   9.9410(5)
_cell_length_b                   13.2345(6)
_cell_length_c                   14.5821(7)
_cell_angle_alpha                79.0830(10)
_cell_angle_beta                 86.088(2)
_cell_angle_gamma                85.104(2)
_cell_volume                     1874.23(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.9371.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.594
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9298
_reflns_number_total             10514
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0636
_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 Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C31(H31), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C27(H27), C28(H28), C29(H29), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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 0.14696(2) 0.30529(2) 0.24692(2) 0.01070(3) Uani 1 1 d . . . . .
N1 N 0.39975(14) 0.40167(11) 0.28553(10) 0.0101(3) Uani 1 1 d . . . . .
N2 N 0.27519(14) 0.16580(11) 0.23351(10) 0.0119(3) Uani 1 1 d . . . . .
N3 N -0.12934(18) 0.20092(14) 0.30161(15) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.33288(17) 0.35171(13) 0.23745(12) 0.0108(3) Uani 1 1 d . . . . .
C2 C 0.55097(17) 0.36905(13) 0.28863(12) 0.0122(3) Uani 1 1 d . . . . .
C3 C 0.57295(17) 0.32215(13) 0.20033(12) 0.0126(3) Uani 1 1 d . . . . .
H3A H 0.638668 0.261053 0.210444 0.015 Uiso 1 1 calc R . . . .
H3B H 0.607843 0.373220 0.147325 0.015 Uiso 1 1 calc R . . . .
C4 C 0.43322(17) 0.29079(13) 0.17997(12) 0.0112(3) Uani 1 1 d . . . . .
C5 C 0.39855(17) 0.17620(13) 0.20189(12) 0.0118(3) Uani 1 1 d . . . . .
C6 C 0.33908(16) 0.47768(13) 0.33930(12) 0.0113(3) Uani 1 1 d . . . . .
C7 C 0.33797(17) 0.58184(13) 0.29498(12) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.28534(18) 0.65617(14) 0.34665(13) 0.0168(4) Uani 1 1 d . . . . .
H8 H 0.282955 0.727078 0.318325 0.020 Uiso 1 1 calc R . . . .
C9 C 0.23659(18) 0.62846(14) 0.43836(13) 0.0170(4) Uani 1 1 d . . . . .
H9 H 0.203510 0.680193 0.473023 0.020 Uiso 1 1 calc R . . . .
C10 C 0.23608(18) 0.52559(14) 0.47942(12) 0.0153(3) Uani 1 1 d . . . . .
H10 H 0.201380 0.507482 0.542203 0.018 Uiso 1 1 calc R . . . .
C11 C 0.28537(17) 0.44725(13) 0.43092(12) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.38575(18) 0.61711(14) 0.19333(12) 0.0154(3) Uani 1 1 d . . . . .
H12 H 0.437194 0.557185 0.171181 0.018 Uiso 1 1 calc R . . . .
C13 C 0.4806(2) 0.70436(15) 0.18333(14) 0.0209(4) Uani 1 1 d . . . . .
H13A H 0.429246 0.766999 0.196573 0.031 Uiso 1 1 calc GR . . . .
H13B H 0.521085 0.717722 0.119410 0.031 Uiso 1 1 calc GR . . . .
H13C H 0.552257 0.684157 0.227623 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.2652(2) 0.65089(17) 0.13172(14) 0.0242(4) Uani 1 1 d . . . . .
H14A H 0.209148 0.592697 0.135204 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.298077 0.673666 0.066811 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.211139 0.707921 0.153753 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.26718(18) 0.33642(14) 0.47900(12) 0.0148(3) Uani 1 1 d . . . . .
H15 H 0.307190 0.289470 0.436421 0.018 Uiso 1 1 calc R . . . .
C16 C 0.33866(19) 0.30854(15) 0.57159(13) 0.0196(4) Uani 1 1 d . . . . .
H16A H 0.433985 0.323151 0.560307 0.029 Uiso 1 1 calc GR . . . .
H16B H 0.332337 0.235031 0.597358 0.029 Uiso 1 1 calc GR . . . .
H16C H 0.295241 0.349667 0.616154 0.029 Uiso 1 1 calc GR . . . .
C17 C 0.11577(19) 0.32009(15) 0.49662(13) 0.0192(4) Uani 1 1 d . . . . .
H17A H 0.071734 0.373805 0.528680 0.029 Uiso 1 1 calc GR . . . .
H17B H 0.104335 0.252145 0.535680 0.029 Uiso 1 1 calc GR . . . .
H17C H 0.074643 0.323887 0.436753 0.029 Uiso 1 1 calc GR . . . .
C18 C 0.57180(18) 0.28858(15) 0.37725(12) 0.0175(4) Uani 1 1 d . . . . .
H18A H 0.666403 0.260830 0.377935 0.026 Uiso 1 1 calc GR . . . .
H18B H 0.512989 0.232482 0.378589 0.026 Uiso 1 1 calc GR . . . .
H18C H 0.549392 0.320705 0.432175 0.026 Uiso 1 1 calc GR . . . .
C19 C 0.63883(18) 0.45737(14) 0.28802(14) 0.0181(4) Uani 1 1 d . . . . .
H19A H 0.628756 0.507514 0.229692 0.027 Uiso 1 1 calc GR . . . .
H19B H 0.733616 0.430613 0.292660 0.027 Uiso 1 1 calc GR . . . .
H19C H 0.610931 0.491057 0.341313 0.027 Uiso 1 1 calc GR . . . .
C20 C 0.40121(18) 0.33523(14) 0.07668(12) 0.0157(3) Uani 1 1 d . . . . .
H20A H 0.315657 0.310895 0.063077 0.024 Uiso 1 1 calc GR . . . .
H20B H 0.474057 0.312047 0.035013 0.024 Uiso 1 1 calc GR . . . .
H20C H 0.393723 0.410789 0.066797 0.024 Uiso 1 1 calc GR . . . .
C21 C 0.50734(18) 0.09047(14) 0.18225(13) 0.0158(3) Uani 1 1 d . . . . .
C22 C 0.6027(2) 0.06361(15) 0.26516(15) 0.0223(4) Uani 1 1 d . . . . .
H22A H 0.666035 0.004929 0.256247 0.033 Uiso 1 1 calc GR . . . .
H22B H 0.548718 0.045616 0.323925 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.653273 0.123371 0.267523 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.59279(19) 0.12637(15) 0.09119(14) 0.0211(4) Uani 1 1 d . . . . .
H23A H 0.665042 0.073100 0.083097 0.032 Uiso 1 1 calc GR . . . .
H23B H 0.632605 0.190628 0.094892 0.032 Uiso 1 1 calc GR . . . .
H23C H 0.534945 0.138170 0.037827 0.032 Uiso 1 1 calc GR . . . .
C24 C 0.45336(19) -0.01246(14) 0.17166(15) 0.0202(4) Uani 1 1 d . . . . .
H24A H 0.385152 0.000898 0.124528 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.412506 -0.045494 0.231742 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.528155 -0.058132 0.151976 0.030 Uiso 1 1 calc GR . . . .
C25 C 0.20298(17) 0.07347(13) 0.24605(13) 0.0133(3) Uani 1 1 d . . . . .
C26 C 0.20129(18) 0.00465(14) 0.33177(13) 0.0156(3) Uani 1 1 d . . . . .
C27 C 0.12272(19) -0.07955(14) 0.34138(14) 0.0196(4) Uani 1 1 d . . . . .
H27 H 0.119449 -0.126972 0.399069 0.023 Uiso 1 1 calc R . . . .
C28 C 0.0496(2) -0.09544(15) 0.26890(15) 0.0229(4) Uani 1 1 d . . . . .
H28 H 0.000196 -0.155001 0.275805 0.027 Uiso 1 1 calc R . . . .
C29 C 0.0487(2) -0.02415(15) 0.18601(14) 0.0214(4) Uani 1 1 d . . . . .
H29 H -0.002982 -0.034858 0.136705 0.026 Uiso 1 1 calc R . . . .
C30 C 0.12206(18) 0.06280(14) 0.17360(13) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.2788(2) 0.01909(15) 0.41373(13) 0.0196(4) Uani 1 1 d . . . . .
H31 H 0.337816 0.077404 0.391948 0.024 Uiso 1 1 calc R . . . .
C32 C 0.3692(2) -0.07768(16) 0.45109(16) 0.0301(5) Uani 1 1 d . . . . .
H32A H 0.312578 -0.134456 0.477189 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.423752 -0.063466 0.500029 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.428907 -0.096978 0.399930 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.1815(2) 0.04709(19) 0.49224(15) 0.0325(5) Uani 1 1 d . . . . .
H33A H 0.119154 0.105554 0.466965 0.049 Uiso 1 1 calc GR . . . .
H33B H 0.233016 0.065991 0.540633 0.049 Uiso 1 1 calc GR . . . .
H33C H 0.130046 -0.012292 0.519505 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.11041(19) 0.14344(14) 0.08391(13) 0.0180(4) Uani 1 1 d . . . . .
H34 H 0.142811 0.208677 0.096631 0.022 Uiso 1 1 calc R . . . .
C35 C 0.2003(2) 0.11213(17) 0.00319(15) 0.0285(5) Uani 1 1 d . . . . .
H35A H 0.295381 0.115428 0.015345 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.178694 0.159325 -0.055143 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.184345 0.041540 -0.002429 0.043 Uiso 1 1 calc GR . . . .
C36 C -0.0357(2) 0.16739(17) 0.05494(15) 0.0269(4) Uani 1 1 d . . . . .
H36A H -0.066837 0.107525 0.034178 0.040 Uiso 1 1 calc GR . . . .
H36B H -0.040270 0.227110 0.003670 0.040 Uiso 1 1 calc GR . . . .
H36C H -0.093604 0.182855 0.108422 0.040 Uiso 1 1 calc GR . . . .
C37 C -0.03013(18) 0.23934(14) 0.27862(14) 0.0183(4) Uani 1 1 d . . . . .
C38 C 0.03602(17) 0.44115(13) 0.22520(12) 0.0135(3) Uani 1 1 d . . . . .
C39 C -0.02485(19) 0.46582(15) 0.13902(13) 0.0197(4) Uani 1 1 d . . . . .
H39 H -0.013927 0.418034 0.097510 0.024 Uiso 1 1 calc R . . . .
C40 C -0.1008(2) 0.55877(17) 0.11316(14) 0.0254(4) Uani 1 1 d . . . . .
H40 H -0.140100 0.574253 0.054056 0.030 Uiso 1 1 calc R . . . .
C41 C -0.1196(2) 0.62889(16) 0.17304(15) 0.0258(4) Uani 1 1 d . . . . .
H41 H -0.171987 0.692276 0.155665 0.031 Uiso 1 1 calc R . . . .
C42 C -0.06094(19) 0.60546(14) 0.25853(14) 0.0209(4) Uani 1 1 d . . . . .
H42 H -0.072699 0.653393 0.299890 0.025 Uiso 1 1 calc R . . . .
C43 C 0.01518(18) 0.51230(14) 0.28464(13) 0.0158(3) Uani 1 1 d . . . . .
H43 H 0.053508 0.497133 0.344064 0.019 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 N2 2.1846(14) . ?
Pd1 C1 1.9847(17) . ?
Pd1 C37 2.0182(18) . ?
Pd1 C38 2.0107(17) . ?
N1 C1 1.298(2) . ?
N1 C2 1.529(2) . ?
N1 C6 1.457(2) . ?
N2 C5 1.290(2) . ?
N2 C25 1.445(2) . ?
N3 C37 1.149(2) . ?
C1 C4 1.534(2) . ?
C2 C3 1.527(2) . ?
C2 C18 1.525(2) . ?
C2 C19 1.516(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.546(2) . ?
C4 C5 1.553(2) . ?
C4 C20 1.554(2) . ?
C5 C21 1.552(2) . ?
C6 C7 1.407(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.523(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(2) . ?
C11 C15 1.521(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.532(2) . ?
C12 C14 1.532(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.537(2) . ?
C15 C17 1.536(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.556(3) . ?
C21 C23 1.545(3) . ?
C21 C24 1.544(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C26 1.400(3) . ?
C25 C30 1.405(2) . ?
C26 C27 1.395(2) . ?
C26 C31 1.515(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 C34 1.528(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.533(3) . ?
C31 C33 1.527(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.527(3) . ?
C34 C36 1.531(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 C39 1.402(3) . ?
C38 C43 1.390(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 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
C1 Pd1 N2 76.49(6) . . ?
C1 Pd1 C37 169.02(7) . . ?
C1 Pd1 C38 101.24(7) . . ?
C37 Pd1 N2 97.91(6) . . ?
C38 Pd1 N2 166.02(6) . . ?
C38 Pd1 C37 86.45(7) . . ?
C1 N1 C2 114.66(13) . . ?
C1 N1 C6 124.67(14) . . ?
C6 N1 C2 120.51(13) . . ?
C5 N2 Pd1 117.96(12) . . ?
C5 N2 C25 126.93(15) . . ?
C25 N2 Pd1 114.15(10) . . ?
N1 C1 Pd1 135.06(13) . . ?
N1 C1 C4 109.04(14) . . ?
C4 C1 Pd1 113.17(11) . . ?
C3 C2 N1 100.34(13) . . ?
C18 C2 N1 107.56(13) . . ?
C18 C2 C3 112.19(14) . . ?
C19 C2 N1 113.87(14) . . ?
C19 C2 C3 113.10(14) . . ?
C19 C2 C18 109.44(15) . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.12(13) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C1 C4 C3 103.94(13) . . ?
C1 C4 C5 108.08(13) . . ?
C1 C4 C20 104.46(13) . . ?
C3 C4 C5 121.15(14) . . ?
C3 C4 C20 109.99(14) . . ?
C5 C4 C20 107.94(13) . . ?
N2 C5 C4 112.40(14) . . ?
N2 C5 C21 127.90(15) . . ?
C21 C5 C4 119.68(14) . . ?
C7 C6 N1 116.75(15) . . ?
C11 C6 N1 120.95(15) . . ?
C11 C6 C7 122.30(15) . . ?
C6 C7 C12 123.66(15) . . ?
C8 C7 C6 117.65(16) . . ?
C8 C7 C12 118.65(16) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.19(17) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.93(16) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.68(17) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 125.21(15) . . ?
C10 C11 C6 117.17(16) . . ?
C10 C11 C15 117.47(16) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 111.36(15) . . ?
C7 C12 C14 110.79(15) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 110.45(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.4 . . ?
C11 C15 C16 111.83(15) . . ?
C11 C15 C17 109.65(15) . . ?
C16 C15 H15 108.4 . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 110.01(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C21 C22 109.02(15) . . ?
C23 C21 C5 111.18(15) . . ?
C23 C21 C22 108.78(15) . . ?
C24 C21 C5 115.76(15) . . ?
C24 C21 C22 105.96(15) . . ?
C24 C21 C23 105.82(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.55(15) . . ?
C26 C25 C30 121.71(16) . . ?
C30 C25 N2 117.27(15) . . ?
C25 C26 C31 122.83(16) . . ?
C27 C26 C25 117.79(17) . . ?
C27 C26 C31 119.37(17) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.43(18) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.71(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.25(18) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C34 122.51(16) . . ?
C29 C30 C25 117.87(17) . . ?
C29 C30 C34 119.61(17) . . ?
C26 C31 H31 108.3 . . ?
C26 C31 C32 111.75(16) . . ?
C26 C31 C33 110.49(17) . . ?
C32 C31 H31 108.3 . . ?
C33 C31 H31 108.3 . . ?
C33 C31 C32 109.74(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.4 . . ?
C30 C34 C36 112.44(16) . . ?
C35 C34 C30 111.99(16) . . ?
C35 C34 H34 107.4 . . ?
C35 C34 C36 110.08(17) . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 Pd1 176.33(19) . . ?
C39 C38 Pd1 114.94(13) . . ?
C43 C38 Pd1 127.58(14) . . ?
C43 C38 C39 117.47(16) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.30(18) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.32(19) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.10(18) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.68(18) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 C42 121.11(18) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?

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 N2 C5 C4 0.79(18) . . . . ?
Pd1 N2 C5 C21 -177.36(13) . . . . ?
Pd1 N2 C25 C26 -99.29(16) . . . . ?
Pd1 N2 C25 C30 72.98(17) . . . . ?
Pd1 C1 C4 C3 -167.80(11) . . . . ?
Pd1 C1 C4 C5 -37.88(16) . . . . ?
Pd1 C1 C4 C20 76.88(14) . . . . ?
Pd1 C38 C39 C40 -177.87(15) . . . . ?
Pd1 C38 C43 C42 177.71(14) . . . . ?
N1 C1 C4 C3 -3.60(18) . . . . ?
N1 C1 C4 C5 126.31(15) . . . . ?
N1 C1 C4 C20 -118.93(15) . . . . ?
N1 C2 C3 C4 -23.08(16) . . . . ?
N1 C6 C7 C8 -177.42(15) . . . . ?
N1 C6 C7 C12 5.0(2) . . . . ?
N1 C6 C11 C10 176.42(15) . . . . ?
N1 C6 C11 C15 -8.3(3) . . . . ?
N2 C5 C21 C22 -100.1(2) . . . . ?
N2 C5 C21 C23 140.01(18) . . . . ?
N2 C5 C21 C24 19.2(3) . . . . ?
N2 C25 C26 C27 175.96(16) . . . . ?
N2 C25 C26 C31 -3.0(3) . . . . ?
N2 C25 C30 C29 -178.05(16) . . . . ?
N2 C25 C30 C34 0.8(2) . . . . ?
C1 N1 C2 C3 23.06(18) . . . . ?
C1 N1 C2 C18 -94.36(17) . . . . ?
C1 N1 C2 C19 144.18(16) . . . . ?
C1 N1 C6 C7 -95.7(2) . . . . ?
C1 N1 C6 C11 84.6(2) . . . . ?
C1 C4 C5 N2 22.41(19) . . . . ?
C1 C4 C5 C21 -159.26(15) . . . . ?
C2 N1 C1 Pd1 146.72(14) . . . . ?
C2 N1 C1 C4 -12.51(19) . . . . ?
C2 N1 C6 C7 89.09(19) . . . . ?
C2 N1 C6 C11 -90.63(19) . . . . ?
C2 C3 C4 C1 17.59(17) . . . . ?
C2 C3 C4 C5 -103.98(17) . . . . ?
C2 C3 C4 C20 128.95(14) . . . . ?
C3 C4 C5 N2 141.98(16) . . . . ?
C3 C4 C5 C21 -39.7(2) . . . . ?
C4 C5 C21 C22 81.90(19) . . . . ?
C4 C5 C21 C23 -38.0(2) . . . . ?
C4 C5 C21 C24 -158.81(16) . . . . ?
C5 N2 C25 C26 92.3(2) . . . . ?
C5 N2 C25 C30 -95.5(2) . . . . ?
C6 N1 C1 Pd1 -28.7(3) . . . . ?
C6 N1 C1 C4 172.03(14) . . . . ?
C6 N1 C2 C3 -161.28(14) . . . . ?
C6 N1 C2 C18 81.30(18) . . . . ?
C6 N1 C2 C19 -40.2(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C12 C13 -132.52(18) . . . . ?
C6 C7 C12 C14 104.1(2) . . . . ?
C6 C11 C15 C16 124.35(18) . . . . ?
C6 C11 C15 C17 -113.34(19) . . . . ?
C7 C6 C11 C10 -3.3(3) . . . . ?
C7 C6 C11 C15 172.02(16) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C8 C7 C12 C13 49.9(2) . . . . ?
C8 C7 C12 C14 -73.4(2) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C6 1.7(3) . . . . ?
C9 C10 C11 C15 -173.93(16) . . . . ?
C10 C11 C15 C16 -60.4(2) . . . . ?
C10 C11 C15 C17 62.0(2) . . . . ?
C11 C6 C7 C8 2.3(3) . . . . ?
C11 C6 C7 C12 -175.27(16) . . . . ?
C12 C7 C8 C9 178.00(16) . . . . ?
C18 C2 C3 C4 90.86(16) . . . . ?
C19 C2 C3 C4 -144.75(15) . . . . ?
C20 C4 C5 N2 -90.04(17) . . . . ?
C20 C4 C5 C21 88.29(18) . . . . ?
C25 N2 C5 C4 168.84(15) . . . . ?
C25 N2 C5 C21 -9.3(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C25 C26 C31 C32 -127.15(19) . . . . ?
C25 C26 C31 C33 110.4(2) . . . . ?
C25 C30 C34 C35 99.7(2) . . . . ?
C25 C30 C34 C36 -135.71(18) . . . . ?
C26 C25 C30 C29 -5.9(3) . . . . ?
C26 C25 C30 C34 173.00(17) . . . . ?
C26 C27 C28 C29 -3.0(3) . . . . ?
C27 C26 C31 C32 53.9(2) . . . . ?
C27 C26 C31 C33 -68.6(2) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 3.3(3) . . . . ?
C28 C29 C30 C34 -175.64(18) . . . . ?
C29 C30 C34 C35 -81.4(2) . . . . ?
C29 C30 C34 C36 43.1(2) . . . . ?
C30 C25 C26 C27 4.0(3) . . . . ?
C30 C25 C26 C31 -174.98(17) . . . . ?
C31 C26 C27 C28 179.53(18) . . . . ?
C38 C39 C40 C41 -0.9(3) . . . . ?
C39 C38 C43 C42 -1.3(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C38 1.0(3) . . . . ?
C43 C38 C39 C40 1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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 
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#######################################################################

data_stru4949_0m
_database_code_depnum_ccdc_archive 'CCDC 2288557'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;University of Bern
Germany
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2023-07-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H60 N2 O Pd'
_chemical_formula_sum            'C44 H60 N2 O Pd'
_chemical_formula_weight         739.34
_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'
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                   12.9417(8)
_cell_length_b                   17.4620(11)
_cell_length_c                   18.3894(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.537(2)
_cell_angle_gamma                90
_cell_volume                     4003.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    155.75
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      155.75
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7311
_reflns_number_total             8860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C22 \\sim C27-C22
 with sigma of 0.002
3. Rigid bond restraints
 C28A, C28, C27A, C27, C29A, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C27)=Sof(H27)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C11(H11), C14(H14), C27A(H27A), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C39(H39), C38(H38), C37(H37), C25(H25), C24(H24), C23(H23), C9(H9),
 C8(H8), C7(H7)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C29A(H29A,H29B,
 H29C), C29(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62830(2) 0.64369(2) 0.23937(2) 0.03542(5) Uani 1 1 d . . . . .
O1 O 0.44860(13) 0.54389(9) 0.18938(10) 0.0665(5) Uani 1 1 d . . . . .
N1 N 0.74867(12) 0.71695(9) 0.32051(8) 0.0381(3) Uani 1 1 d . . . . .
N2 N 0.43800(12) 0.73788(8) 0.27473(8) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.53611(15) 0.72635(10) 0.27137(9) 0.0351(4) Uani 1 1 d . . . . .
C33 C 0.52036(16) 0.57660(12) 0.17362(12) 0.0459(5) Uani 1 1 d . . . . .
C34 C 0.54768(17) 0.55870(15) 0.09892(12) 0.0576(6) Uani 1 1 d . . . . .
H34A H 0.507031 0.513529 0.073965 0.069 Uiso 1 1 calc R U . . .
H34B H 0.530692 0.602930 0.064070 0.069 Uiso 1 1 calc R U . . .
C35 C 0.66536(15) 0.54281(11) 0.12108(11) 0.0415(4) Uani 1 1 d . . . . .
C40 C 0.71483(18) 0.49989(12) 0.07655(12) 0.0507(5) Uani 1 1 d . . . . .
H40 H 0.674098 0.481522 0.028846 0.061 Uiso 1 1 calc R U . . .
C39 C 0.82181(19) 0.48392(14) 0.10098(15) 0.0623(6) Uani 1 1 d . . . . .
H39 H 0.856383 0.455602 0.070137 0.075 Uiso 1 1 calc R U . . .
C38 C 0.87864(19) 0.50947(15) 0.17089(17) 0.0710(7) Uani 1 1 d . . . . .
H38 H 0.952676 0.497400 0.189035 0.085 Uiso 1 1 calc R U . . .
C37 C 0.82952(18) 0.55250(13) 0.21517(14) 0.0607(6) Uani 1 1 d . . . . .
H37 H 0.871078 0.569558 0.263163 0.073 Uiso 1 1 calc R U . . .
C36 C 0.72128(15) 0.57173(11) 0.19192(11) 0.0415(4) Uani 1 1 d . . . . .
C21 C 0.85630(15) 0.68751(11) 0.34669(11) 0.0430(4) Uani 1 1 d . . . . .
C26 C 0.87758(18) 0.62758(12) 0.39914(12) 0.0514(5) Uani 1 1 d . . . . .
C30 C 0.7926(2) 0.58971(13) 0.42950(13) 0.0605(6) Uani 1 1 d . . . . .
H30 H 0.723266 0.617110 0.408173 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7778(2) 0.50625(14) 0.40420(16) 0.0747(7) Uani 1 1 d . . . . .
H31A H 0.753794 0.503994 0.348972 0.112 Uiso 1 1 calc R U . . .
H31B H 0.724017 0.482135 0.425425 0.112 Uiso 1 1 calc R U . . .
H31C H 0.846186 0.479020 0.421945 0.112 Uiso 1 1 calc R U . . .
C32 C 0.8191(3) 0.59411(18) 0.51538(16) 0.0959(10) Uani 1 1 d . . . . .
H32A H 0.881606 0.561887 0.537555 0.144 Uiso 1 1 calc R U . . .
H32B H 0.757593 0.576014 0.532149 0.144 Uiso 1 1 calc R U . . .
H32C H 0.835148 0.647268 0.531601 0.144 Uiso 1 1 calc R U . . .
C25 C 0.9821(2) 0.60014(16) 0.42161(15) 0.0695(7) Uani 1 1 d . . . . .
H25 H 0.999370 0.560963 0.458738 0.083 Uiso 1 1 calc R U . . .
C24 C 1.0599(2) 0.62756(18) 0.39220(17) 0.0782(8) Uani 1 1 d . . . . .
H24 H 1.130818 0.607994 0.409195 0.094 Uiso 1 1 calc R U . . .
C23 C 1.03690(19) 0.68337(17) 0.33806(16) 0.0713(7) Uani 1 1 d . . . . .
H23 H 1.091900 0.701234 0.316954 0.086 Uiso 1 1 calc R U . . .
C22 C 0.93388(18) 0.71467(13) 0.31316(13) 0.0545(5) Uani 1 1 d D . . . .
C20 C 0.71454(15) 0.77848(10) 0.34436(10) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.59997(15) 0.80036(10) 0.29672(11) 0.0414(4) Uani 1 1 d . . . . .
C19 C 0.61320(19) 0.83852(14) 0.22341(13) 0.0607(6) Uani 1 1 d . . . . .
H19A H 0.542309 0.848047 0.188882 0.091 Uiso 1 1 calc R U . . .
H19B H 0.654040 0.804417 0.199102 0.091 Uiso 1 1 calc R U . . .
H19C H 0.651585 0.887168 0.236004 0.091 Uiso 1 1 calc R U . . .
C3 C 0.52676(18) 0.84936(12) 0.33128(15) 0.0588(6) Uani 1 1 d . . . . .
H3A H 0.553805 0.849647 0.386992 0.071 Uiso 1 1 calc R U . . .
H3B H 0.525004 0.902783 0.312963 0.071 Uiso 1 1 calc R U . . .
C4 C 0.41524(17) 0.81468(11) 0.30756(12) 0.0467(5) Uani 1 1 d . . . . .
C17 C 0.3368(2) 0.86386(14) 0.25081(16) 0.0734(8) Uani 1 1 d . . . . .
H17A H 0.327330 0.912882 0.274156 0.110 Uiso 1 1 calc R U . . .
H17B H 0.267622 0.837468 0.234506 0.110 Uiso 1 1 calc R U . . .
H17C H 0.364713 0.873078 0.207025 0.110 Uiso 1 1 calc R U . . .
C5 C 0.35369(15) 0.67997(11) 0.25719(11) 0.0398(4) Uani 1 1 d . . . . .
C10 C 0.27681(16) 0.68056(13) 0.18742(12) 0.0481(5) Uani 1 1 d . . . . .
C9 C 0.1943(2) 0.62692(16) 0.17635(17) 0.0687(7) Uani 1 1 d . . . . .
H9 H 0.140018 0.626654 0.129871 0.082 Uiso 1 1 calc R U . . .
C8 C 0.1896(2) 0.57501(17) 0.23038(19) 0.0777(8) Uani 1 1 d . . . . .
H8 H 0.131369 0.540003 0.221756 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2679(2) 0.57278(14) 0.29700(17) 0.0676(7) Uani 1 1 d . . . . .
H7 H 0.264600 0.534895 0.333384 0.081 Uiso 1 1 calc R U . . .
C6 C 0.35268(17) 0.62495(12) 0.31278(12) 0.0482(5) Uani 1 1 d . . . . .
C11 C 0.4396(2) 0.61596(14) 0.38561(13) 0.0583(6) Uani 1 1 d . . . . .
H11 H 0.489790 0.660320 0.390363 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5031(2) 0.54265(16) 0.38364(17) 0.0799(8) Uani 1 1 d . . . . .
H12A H 0.455299 0.498318 0.378661 0.120 Uiso 1 1 calc R U . . .
H12B H 0.560803 0.538234 0.430475 0.120 Uiso 1 1 calc R U . . .
H12C H 0.534093 0.544347 0.340518 0.120 Uiso 1 1 calc R U . . .
C13 C 0.3955(3) 0.6154(2) 0.45549(16) 0.0902(9) Uani 1 1 d . . . . .
H13A H 0.348301 0.659649 0.453674 0.135 Uiso 1 1 calc R U . . .
H13B H 0.455249 0.618029 0.501273 0.135 Uiso 1 1 calc R U . . .
H13C H 0.354849 0.568129 0.456005 0.135 Uiso 1 1 calc R U . . .
C14 C 0.28145(19) 0.73164(15) 0.12145(12) 0.0599(6) Uani 1 1 d . . . . .
H14 H 0.341150 0.769215 0.139438 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3059(3) 0.6835(2) 0.05885(16) 0.1018(11) Uani 1 1 d . . . . .
H15A H 0.377623 0.661071 0.076923 0.153 Uiso 1 1 calc R U . . .
H15B H 0.303105 0.716010 0.014929 0.153 Uiso 1 1 calc R U . . .
H15C H 0.252632 0.642472 0.044478 0.153 Uiso 1 1 calc R U . . .
C16 C 0.1772(2) 0.77666(19) 0.08866(16) 0.0864(9) Uani 1 1 d . . . . .
H16A H 0.120112 0.741198 0.063488 0.130 Uiso 1 1 calc R U . . .
H16B H 0.188699 0.814294 0.052069 0.130 Uiso 1 1 calc R U . . .
H16C H 0.156374 0.803174 0.129530 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3697(3) 0.80171(16) 0.37484(16) 0.0812(8) Uani 1 1 d . . . . .
H18A H 0.420881 0.771967 0.413432 0.122 Uiso 1 1 calc R U . . .
H18B H 0.301897 0.773572 0.358410 0.122 Uiso 1 1 calc R U . . .
H18C H 0.356982 0.851243 0.395970 0.122 Uiso 1 1 calc R U . . .
C45 C 0.77246(18) 0.82936(12) 0.41193(12) 0.0517(5) Uani 1 1 d . . . . .
C41 C 0.8944(2) 0.81733(16) 0.44336(15) 0.0757(8) Uani 1 1 d . . . . .
H41A H 0.929691 0.825613 0.403021 0.114 Uiso 1 1 calc R U . . .
H41B H 0.908404 0.764949 0.462622 0.114 Uiso 1 1 calc R U . . .
H41C H 0.922717 0.853784 0.484383 0.114 Uiso 1 1 calc R U . . .
C42 C 0.7586(2) 0.91502(12) 0.39109(16) 0.0686(7) Uani 1 1 d . . . . .
H42A H 0.789247 0.925493 0.348810 0.103 Uiso 1 1 calc R U . . .
H42B H 0.795655 0.946014 0.434721 0.103 Uiso 1 1 calc R U . . .
H42C H 0.682137 0.927971 0.376507 0.103 Uiso 1 1 calc R U . . .
C43 C 0.7235(2) 0.80967(16) 0.47802(14) 0.0770(8) Uani 1 1 d . . . . .
H43A H 0.647264 0.823327 0.463993 0.116 Uiso 1 1 calc R U . . .
H43B H 0.761034 0.838563 0.523033 0.116 Uiso 1 1 calc R U . . .
H43C H 0.731273 0.754681 0.488757 0.116 Uiso 1 1 calc R U . . .
C28A C 0.9382(19) 0.7323(12) 0.1712(10) 0.076(5) Uani 0.184(10) 1 d . U P A 2
H28A H 1.014171 0.744799 0.178690 0.115 Uiso 0.184(10) 1 calc R U P A 2
H28B H 0.895380 0.758211 0.125907 0.115 Uiso 0.184(10) 1 calc R U P A 2
H28C H 0.928281 0.676756 0.165169 0.115 Uiso 0.184(10) 1 calc R U P A 2
C28 C 0.8698(6) 0.7440(3) 0.1779(3) 0.103(2) Uani 0.816(10) 1 d . U P A 1
H28D H 0.845685 0.784984 0.140805 0.155 Uiso 0.816(10) 1 calc R U P A 1
H28E H 0.809613 0.709773 0.177301 0.155 Uiso 0.816(10) 1 calc R U P A 1
H28F H 0.927329 0.714903 0.165156 0.155 Uiso 0.816(10) 1 calc R U P A 1
C29A C 0.919(3) 0.8449(10) 0.2482(12) 0.100(8) Uani 0.184(10) 1 d . U P A 2
H29A H 0.931660 0.866079 0.202015 0.150 Uiso 0.184(10) 1 calc R U P A 2
H29B H 0.980706 0.855598 0.291063 0.150 Uiso 0.184(10) 1 calc R U P A 2
H29C H 0.854562 0.868596 0.257014 0.150 Uiso 0.184(10) 1 calc R U P A 2
C29 C 1.0090(5) 0.8292(3) 0.2580(3) 0.116(2) Uani 0.816(10) 1 d . U P A 1
H29D H 1.063688 0.799154 0.242738 0.174 Uiso 0.816(10) 1 calc R U P A 1
H29E H 1.038579 0.848244 0.309494 0.174 Uiso 0.816(10) 1 calc R U P A 1
H29F H 0.987250 0.872598 0.223481 0.174 Uiso 0.816(10) 1 calc R U P A 1
C27A C 0.902(2) 0.7586(11) 0.2395(7) 0.055(5) Uani 0.184(10) 1 d D U P A 2
H27A H 0.822564 0.752949 0.222747 0.066 Uiso 0.184(10) 1 calc R U P A 2
C27 C 0.9110(6) 0.7783(3) 0.2552(2) 0.0697(15) Uani 0.816(10) 1 d D U P A 1
H27 H 0.853218 0.811430 0.265109 0.084 Uiso 0.816(10) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.2460(15) . ?
Pd1 C1 2.0565(18) . ?
Pd1 C33 1.970(2) . ?
Pd1 C36 2.0859(19) . ?
O1 C33 1.190(2) . ?
N1 C21 1.441(2) . ?
N1 C20 1.283(2) . ?
N2 C1 1.303(2) . ?
N2 C4 1.531(2) . ?
N2 C5 1.459(2) . ?
C1 C2 1.538(2) . ?
C33 C34 1.539(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.493(3) . ?
C35 C40 1.387(3) . ?
C35 C36 1.404(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.373(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(3) . ?
C21 C26 1.400(3) . ?
C21 C22 1.395(3) . ?
C26 C30 1.512(3) . ?
C26 C25 1.389(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.526(3) . ?
C30 C32 1.526(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.352(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.400(3) . ?
C22 C27A 1.515(4) . ?
C22 C27 1.514(4) . ?
C20 C2 1.554(3) . ?
C20 C45 1.548(3) . ?
C2 C19 1.554(3) . ?
C2 C3 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(3) . ?
C4 C17 1.513(3) . ?
C4 C18 1.523(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 C10 1.397(3) . ?
C5 C6 1.406(3) . ?
C10 C9 1.394(3) . ?
C10 C14 1.520(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.358(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.365(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(3) . ?
C6 C11 1.508(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(3) . ?
C11 C13 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.526(4) . ?
C14 C16 1.538(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C45 C41 1.543(3) . ?
C45 C42 1.543(3) . ?
C45 C43 1.552(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C27A 1.52(2) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 C27 1.502(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C27A 1.52(2) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C29 C27 1.538(7) . ?
C27A H27A 1.0000 . ?
C27 H27 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N1 76.26(6) . . ?
C1 Pd1 C36 170.55(7) . . ?
C33 Pd1 N1 176.44(8) . . ?
C33 Pd1 C1 102.86(8) . . ?
C33 Pd1 C36 77.21(8) . . ?
C36 Pd1 N1 104.23(7) . . ?
C21 N1 Pd1 117.07(11) . . ?
C20 N1 Pd1 117.59(12) . . ?
C20 N1 C21 125.10(16) . . ?
C1 N2 C4 116.53(16) . . ?
C1 N2 C5 124.26(15) . . ?
C5 N2 C4 118.86(15) . . ?
N2 C1 Pd1 140.28(14) . . ?
N2 C1 C2 107.89(15) . . ?
C2 C1 Pd1 111.76(12) . . ?
O1 C33 Pd1 127.39(17) . . ?
O1 C33 C34 120.03(19) . . ?
C34 C33 Pd1 111.95(14) . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.80(16) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C40 C35 C34 122.52(18) . . ?
C40 C35 C36 122.52(19) . . ?
C36 C35 C34 114.90(17) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.9 . . ?
C40 C39 H39 120.5 . . ?
C40 C39 C38 118.9(2) . . ?
C38 C39 H39 120.5 . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.3(2) . . ?
C36 C37 H37 118.9 . . ?
C35 C36 Pd1 113.15(14) . . ?
C37 C36 Pd1 131.51(15) . . ?
C37 C36 C35 115.13(18) . . ?
C26 C21 N1 119.41(19) . . ?
C22 C21 N1 118.48(18) . . ?
C22 C21 C26 121.80(19) . . ?
C21 C26 C30 123.58(19) . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C30 119.0(2) . . ?
C26 C30 H30 108.1 . . ?
C26 C30 C31 110.4(2) . . ?
C26 C30 C32 112.1(2) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C32 C30 C31 109.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C21 C22 C23 117.3(2) . . ?
C21 C22 C27A 120.9(10) . . ?
C21 C22 C27 122.2(3) . . ?
C23 C22 C27A 119.7(10) . . ?
C23 C22 C27 120.4(3) . . ?
N1 C20 C2 112.15(16) . . ?
N1 C20 C45 128.18(17) . . ?
C45 C20 C2 119.67(16) . . ?
C1 C2 C20 108.57(14) . . ?
C1 C2 C19 105.82(16) . . ?
C19 C2 C20 106.51(16) . . ?
C3 C2 C1 104.64(16) . . ?
C3 C2 C20 120.34(17) . . ?
C3 C2 C19 110.11(18) . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.67(16) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C3 C4 N2 101.20(15) . . ?
C3 C4 C18 111.8(2) . . ?
C17 C4 N2 112.92(17) . . ?
C17 C4 C3 112.5(2) . . ?
C17 C4 C18 108.1(2) . . ?
C18 C4 N2 110.31(17) . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C5 N2 120.29(17) . . ?
C10 C5 C6 121.99(19) . . ?
C6 C5 N2 117.72(17) . . ?
C5 C10 C14 124.5(2) . . ?
C9 C10 C5 117.3(2) . . ?
C9 C10 C14 118.1(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C5 C6 C11 124.54(19) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C11 118.3(2) . . ?
C6 C11 H11 108.0 . . ?
C6 C11 C12 110.1(2) . . ?
C6 C11 C13 112.8(2) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 109.7(2) . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.3 . . ?
C10 C14 C15 109.8(2) . . ?
C10 C14 C16 113.3(2) . . ?
C15 C14 H14 108.3 . . ?
C15 C14 C16 108.9(2) . . ?
C16 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C45 C43 106.86(19) . . ?
C41 C45 C20 116.70(18) . . ?
C41 C45 C43 105.5(2) . . ?
C42 C45 C20 110.98(17) . . ?
C42 C45 C41 105.3(2) . . ?
C42 C45 C43 111.4(2) . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C27 C29 H29D 109.5 . . ?
C27 C29 H29E 109.5 . . ?
C27 C29 H29F 109.5 . . ?
C22 C27A C28A 121.0(16) . . ?
C22 C27A C29A 114.3(15) . . ?
C22 C27A H27A 103.5 . . ?
C28A C27A C29A 108.7(15) . . ?
C28A C27A H27A 103.5 . . ?
C29A C27A H27A 103.5 . . ?
C22 C27 C29 113.4(4) . . ?
C22 C27 H27 108.1 . . ?
C28 C27 C22 109.1(4) . . ?
C28 C27 C29 110.0(4) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?

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 N1 C21 C26 -73.7(2) . . . . ?
Pd1 N1 C21 C22 100.03(18) . . . . ?
Pd1 N1 C20 C2 -14.1(2) . . . . ?
Pd1 N1 C20 C45 165.48(17) . . . . ?
Pd1 C1 C2 C20 -40.63(17) . . . . ?
Pd1 C1 C2 C19 73.38(16) . . . . ?
Pd1 C1 C2 C3 -170.30(13) . . . . ?
Pd1 C33 C34 C35 43.0(2) . . . . ?
O1 C33 C34 C35 -128.6(2) . . . . ?
N1 C21 C26 C30 1.4(3) . . . . ?
N1 C21 C26 C25 178.81(18) . . . . ?
N1 C21 C22 C23 -178.08(19) . . . . ?
N1 C21 C22 C27A -14.6(11) . . . . ?
N1 C21 C22 C27 5.1(4) . . . . ?
N1 C20 C2 C1 34.8(2) . . . . ?
N1 C20 C2 C19 -78.8(2) . . . . ?
N1 C20 C2 C3 155.13(18) . . . . ?
N1 C20 C45 C41 16.0(3) . . . . ?
N1 C20 C45 C42 136.6(2) . . . . ?
N1 C20 C45 C43 -101.7(2) . . . . ?
N2 C1 C2 C20 141.69(15) . . . . ?
N2 C1 C2 C19 -104.30(18) . . . . ?
N2 C1 C2 C3 12.0(2) . . . . ?
N2 C5 C10 C9 -175.67(18) . . . . ?
N2 C5 C10 C14 8.8(3) . . . . ?
N2 C5 C6 C7 176.24(18) . . . . ?
N2 C5 C6 C11 -7.4(3) . . . . ?
C1 N2 C4 C3 -4.3(2) . . . . ?
C1 N2 C4 C17 116.1(2) . . . . ?
C1 N2 C4 C18 -122.8(2) . . . . ?
C1 N2 C5 C10 -101.1(2) . . . . ?
C1 N2 C5 C6 79.4(2) . . . . ?
C1 C2 C3 C4 -14.6(2) . . . . ?
C33 C34 C35 C40 157.30(19) . . . . ?
C33 C34 C35 C36 -20.0(3) . . . . ?
C34 C35 C40 C39 -176.9(2) . . . . ?
C34 C35 C36 Pd1 -9.0(2) . . . . ?
C34 C35 C36 C37 175.7(2) . . . . ?
C35 C40 C39 C38 1.5(4) . . . . ?
C40 C35 C36 Pd1 173.68(16) . . . . ?
C40 C35 C36 C37 -1.6(3) . . . . ?
C40 C39 C38 C37 -1.8(4) . . . . ?
C39 C38 C37 C36 0.3(4) . . . . ?
C38 C37 C36 Pd1 -172.9(2) . . . . ?
C38 C37 C36 C35 1.4(4) . . . . ?
C36 C35 C40 C39 0.2(3) . . . . ?
C21 N1 C20 C2 171.72(17) . . . . ?
C21 N1 C20 C45 -8.7(3) . . . . ?
C21 C26 C30 C31 114.6(2) . . . . ?
C21 C26 C30 C32 -122.6(2) . . . . ?
C21 C26 C25 C24 -2.6(4) . . . . ?
C21 C22 C27A C28A -124.1(19) . . . . ?
C21 C22 C27A C29A 103.0(19) . . . . ?
C21 C22 C27 C28 -89.5(5) . . . . ?
C21 C22 C27 C29 147.5(4) . . . . ?
C26 C21 C22 C23 -4.5(3) . . . . ?
C26 C21 C22 C27A 159.0(10) . . . . ?
C26 C21 C22 C27 178.7(3) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C30 C26 C25 C24 174.9(2) . . . . ?
C25 C26 C30 C31 -62.7(3) . . . . ?
C25 C26 C30 C32 60.1(3) . . . . ?
C25 C24 C23 C22 1.6(4) . . . . ?
C24 C23 C22 C21 1.0(4) . . . . ?
C24 C23 C22 C27A -162.7(11) . . . . ?
C24 C23 C22 C27 177.9(3) . . . . ?
C23 C22 C27A C28A 39(2) . . . . ?
C23 C22 C27A C29A -94(2) . . . . ?
C23 C22 C27 C28 93.8(6) . . . . ?
C23 C22 C27 C29 -29.2(6) . . . . ?
C22 C21 C26 C30 -172.1(2) . . . . ?
C22 C21 C26 C25 5.3(3) . . . . ?
C20 N1 C21 C26 100.5(2) . . . . ?
C20 N1 C21 C22 -85.7(2) . . . . ?
C20 C2 C3 C4 -136.94(19) . . . . ?
C2 C20 C45 C41 -164.4(2) . . . . ?
C2 C20 C45 C42 -43.8(3) . . . . ?
C2 C20 C45 C43 77.8(2) . . . . ?
C2 C3 C4 N2 11.6(2) . . . . ?
C2 C3 C4 C17 -109.2(2) . . . . ?
C2 C3 C4 C18 129.0(2) . . . . ?
C19 C2 C3 C4 98.7(2) . . . . ?
C4 N2 C1 Pd1 178.44(15) . . . . ?
C4 N2 C1 C2 -4.9(2) . . . . ?
C4 N2 C5 C10 86.0(2) . . . . ?
C4 N2 C5 C6 -93.5(2) . . . . ?
C5 N2 C1 Pd1 5.4(3) . . . . ?
C5 N2 C1 C2 -178.02(16) . . . . ?
C5 N2 C4 C3 169.16(17) . . . . ?
C5 N2 C4 C17 -70.4(2) . . . . ?
C5 N2 C4 C18 50.7(2) . . . . ?
C5 C10 C9 C8 -1.3(4) . . . . ?
C5 C10 C14 C15 109.3(3) . . . . ?
C5 C10 C14 C16 -128.8(2) . . . . ?
C5 C6 C11 C12 -108.9(2) . . . . ?
C5 C6 C11 C13 128.2(2) . . . . ?
C10 C5 C6 C7 -3.2(3) . . . . ?
C10 C5 C6 C11 173.2(2) . . . . ?
C10 C9 C8 C7 -1.6(4) . . . . ?
C9 C10 C14 C15 -66.2(3) . . . . ?
C9 C10 C14 C16 55.7(3) . . . . ?
C9 C8 C7 C6 2.2(4) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C8 C7 C6 C11 -176.5(2) . . . . ?
C7 C6 C11 C12 67.5(3) . . . . ?
C7 C6 C11 C13 -55.4(3) . . . . ?
C6 C5 C10 C9 3.8(3) . . . . ?
C6 C5 C10 C14 -171.74(19) . . . . ?
C14 C10 C9 C8 174.5(2) . . . . ?
C45 C20 C2 C1 -144.85(18) . . . . ?
C45 C20 C2 C19 101.6(2) . . . . ?
C45 C20 C2 C3 -24.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT412_stru4949_0m         
;
PROBLEM: Short Intra XH3 .. XHn H3A ..H43A . 1.66 Ang.
RESPONSE: Close H-H atom distance caused by 
bulky ligand architecture of the CAAC.
Should be considered negligible. 
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_aag1807
_database_code_depnum_ccdc_archive 'CCDC 2288560'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2018-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H62 N2 Pd, 2(C2.5 H2.5 N0.5)'
_chemical_formula_sum            'C53 H67 N3 Pd'
_chemical_formula_weight         852.49
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1187(8)
_cell_length_b                   13.1872(6)
_cell_length_c                   32.3582(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.994(2)
_cell_angle_gamma                90
_cell_volume                     8744.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0428 before and 0.0393 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            71739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9167
_reflns_number_total             9630
_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_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.474
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+75.1704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N100, C100}
{N200, C200}
3. Uiso/Uaniso restraints and constraints
Uanis(N100) = Uanis(C100)
Uanis(N200) = Uanis(C200)
4. Others
 Fixed Sof: N100(0.5) H100(0.5) C100(0.5) H10A(0.5) H101(0.5) H10B(0.5)
 H102(0.5) N200(0.5) C200(0.5) H200(0.5) H201(0.5) H20D(0.5) H202(0.5) H20E(0.5)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), N100(H100),
 C100(H10A), C101(H101), C101(H10B), C102(H102), C200(H200), C201(H201),
 C201(H20D), C202(H202), C202(H20E)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28108(2) 0.54737(2) 0.61362(2) 0.01480(9) Uani 1 1 d . . . . .
N1 N 0.15235(16) 0.6604(3) 0.61906(11) 0.0146(7) Uani 1 1 d . . . . .
N2 N 0.23799(16) 0.4112(3) 0.63582(11) 0.0145(7) Uani 1 1 d . . . . .
C1 C 0.2030(2) 0.6020(3) 0.63373(13) 0.0145(8) Uani 1 1 d . . . . .
C2 C 0.0902(2) 0.6260(3) 0.63185(14) 0.0196(9) Uani 1 1 d . . . . .
C3 C 0.1210(2) 0.5738(3) 0.67389(13) 0.0169(8) Uani 1 1 d . . . . .
H3A H 0.093649 0.516119 0.678781 0.020 Uiso 1 1 calc R . . . .
H3B H 0.125724 0.622001 0.697902 0.020 Uiso 1 1 calc R . . . .
C4 C 0.18866(19) 0.5359(3) 0.66997(13) 0.0146(8) Uani 1 1 d . . . . .
C5 C 0.19884(19) 0.4228(3) 0.66093(13) 0.0144(8) Uani 1 1 d . . . . .
C6 C 0.15004(19) 0.7427(3) 0.58849(13) 0.0147(8) Uani 1 1 d . . . . .
C7 C 0.1528(2) 0.8438(3) 0.60378(13) 0.0176(8) Uani 1 1 d . . . . .
C8 C 0.1501(2) 0.9223(3) 0.57440(14) 0.0190(9) Uani 1 1 d . . . . .
H8 H 0.152849 0.990512 0.584128 0.023 Uiso 1 1 calc R . . . .
C9 C 0.1435(2) 0.9034(3) 0.53184(14) 0.0215(9) Uani 1 1 d . . . . .
H9 H 0.140696 0.958050 0.512345 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1410(2) 0.8044(4) 0.51755(14) 0.0210(9) Uani 1 1 d . . . . .
H10 H 0.136585 0.791856 0.488076 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1448(2) 0.7228(3) 0.54515(13) 0.0177(8) Uani 1 1 d . . . . .
C12 C 0.1595(2) 0.8763(3) 0.65010(14) 0.0228(9) Uani 1 1 d . . . . .
H12 H 0.158381 0.814084 0.667556 0.027 Uiso 1 1 calc R . . . .
C13 C 0.1023(3) 0.9454(4) 0.65396(16) 0.0321(11) Uani 1 1 d . . . . .
H13A H 0.107068 1.011827 0.641461 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.102413 0.953831 0.684070 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.060989 0.914500 0.638791 0.048 Uiso 1 1 calc GR . . . .
C14 C 0.2228(3) 0.9326(4) 0.66886(16) 0.0296(11) Uani 1 1 d . . . . .
H14A H 0.259749 0.886002 0.671451 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.222083 0.958822 0.697070 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.227445 0.989079 0.650142 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.1455(2) 0.6169(3) 0.52592(13) 0.0202(9) Uani 1 1 d . . . . .
H15 H 0.151862 0.565770 0.549393 0.024 Uiso 1 1 calc R . . . .
C16 C 0.0805(3) 0.5943(4) 0.49361(15) 0.0311(11) Uani 1 1 d . . . . .
H16A H 0.044611 0.598714 0.507853 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.081934 0.525868 0.482027 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.073686 0.643848 0.470387 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.2023(2) 0.6077(4) 0.50424(15) 0.0267(10) Uani 1 1 d . . . . .
H17A H 0.196899 0.657848 0.481286 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.202683 0.539427 0.492368 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.243565 0.620067 0.525196 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.0549(2) 0.5521(4) 0.59771(15) 0.0264(10) Uani 1 1 d . . . . .
H18A H 0.018068 0.521497 0.606620 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.085233 0.498771 0.593747 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.038814 0.588541 0.570820 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.0437(2) 0.7096(4) 0.63658(17) 0.0295(11) Uani 1 1 d . . . . .
H19A H 0.003230 0.679862 0.640814 0.044 Uiso 1 1 calc GR . . . .
H19B H 0.033970 0.751456 0.610799 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.063782 0.751731 0.661215 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.2419(2) 0.5682(3) 0.70967(13) 0.0201(9) Uani 1 1 d . . . . .
H20A H 0.230532 0.542932 0.735418 0.030 Uiso 1 1 calc GR . . . .
H20B H 0.244879 0.642390 0.710840 0.030 Uiso 1 1 calc GR . . . .
H20C H 0.284047 0.539832 0.707866 0.030 Uiso 1 1 calc GR . . . .
C21 C 0.1662(2) 0.3382(3) 0.68223(13) 0.0161(8) Uani 1 1 d . . . . .
C22 C 0.0937(2) 0.3262(4) 0.65718(15) 0.0227(9) Uani 1 1 d . . . . .
H22A H 0.091639 0.318101 0.626782 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.069047 0.386695 0.661424 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.074834 0.266360 0.667582 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.1679(2) 0.3655(3) 0.72901(14) 0.0217(9) Uani 1 1 d . . . . .
H23A H 0.143710 0.314321 0.740914 0.033 Uiso 1 1 calc GR . . . .
H23B H 0.147860 0.432152 0.730033 0.033 Uiso 1 1 calc GR . . . .
H23C H 0.213304 0.367241 0.745700 0.033 Uiso 1 1 calc GR . . . .
C24 C 0.1958(2) 0.2308(3) 0.68418(15) 0.0236(10) Uani 1 1 d . . . . .
H24A H 0.242546 0.233970 0.697863 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.189671 0.203998 0.655232 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.174041 0.186252 0.700679 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.2630(2) 0.3137(3) 0.62602(14) 0.0158(8) Uani 1 1 d . . . . .
C26 C 0.2284(2) 0.2573(3) 0.59104(13) 0.0169(8) Uani 1 1 d . . . . .
C27 C 0.2561(2) 0.1680(3) 0.58107(15) 0.0220(9) Uani 1 1 d . . . . .
H27 H 0.233552 0.128725 0.557471 0.026 Uiso 1 1 calc R . . . .
C28 C 0.3161(2) 0.1354(4) 0.60502(16) 0.0265(10) Uani 1 1 d . . . . .
H28 H 0.334202 0.073345 0.598285 0.032 Uiso 1 1 calc R . . . .
C29 C 0.3496(2) 0.1936(4) 0.63871(16) 0.0256(10) Uani 1 1 d . . . . .
H29 H 0.390548 0.170252 0.655061 0.031 Uiso 1 1 calc R . . . .
C30 C 0.3253(2) 0.2853(3) 0.64957(14) 0.0185(9) Uani 1 1 d . . . . .
C31 C 0.1643(2) 0.2942(3) 0.56263(14) 0.0201(9) Uani 1 1 d . . . . .
H31 H 0.148874 0.352929 0.577164 0.024 Uiso 1 1 calc R . . . .
C32 C 0.1111(2) 0.2132(4) 0.55493(15) 0.0240(10) Uani 1 1 d . . . . .
H32A H 0.122934 0.157989 0.537994 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.069578 0.243172 0.539525 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.106479 0.186534 0.582322 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.1760(3) 0.3324(4) 0.52027(15) 0.0284(11) Uani 1 1 d . . . . .
H33A H 0.189935 0.275670 0.505003 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.210000 0.384589 0.525894 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.135462 0.361168 0.502875 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.3663(2) 0.3520(4) 0.68432(15) 0.0260(10) Uani 1 1 d . . . . .
H34 H 0.349759 0.422941 0.678665 0.031 Uiso 1 1 calc R . . . .
C35 C 0.3609(3) 0.3244(5) 0.72898(17) 0.0427(15) Uani 1 1 d . . . . .
H35A H 0.316143 0.336191 0.731392 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.391031 0.366551 0.749825 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.372133 0.252768 0.734494 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.4383(2) 0.3529(4) 0.68318(17) 0.0287(10) Uani 1 1 d . . . . .
H36A H 0.457211 0.285644 0.690911 0.043 Uiso 1 1 calc GR . . . .
H36B H 0.461739 0.403249 0.703484 0.043 Uiso 1 1 calc GR . . . .
H36C H 0.442028 0.370359 0.654433 0.043 Uiso 1 1 calc GR . . . .
C37 C 0.3548(2) 0.4884(3) 0.58790(13) 0.0161(8) Uani 1 1 d . . . . .
C38 C 0.3603(2) 0.3927(3) 0.57043(14) 0.0205(9) Uani 1 1 d . . . . .
H38 H 0.326456 0.344462 0.569030 0.025 Uiso 1 1 calc R . . . .
C39 C 0.4145(2) 0.3662(4) 0.55497(14) 0.0224(9) Uani 1 1 d . . . . .
H39 H 0.416962 0.300115 0.543749 0.027 Uiso 1 1 calc R . . . .
C40 C 0.4641(2) 0.4341(4) 0.55574(15) 0.0256(10) Uani 1 1 d . . . . .
H40 H 0.501293 0.414997 0.545877 0.031 Uiso 1 1 calc R . . . .
C41 C 0.4590(2) 0.5306(4) 0.57109(14) 0.0244(10) Uani 1 1 d . . . . .
H41 H 0.492448 0.578663 0.571048 0.029 Uiso 1 1 calc R . . . .
C42 C 0.4050(2) 0.5589(3) 0.58679(13) 0.0182(9) Uani 1 1 d . . . . .
C43 C 0.3929(2) 0.6607(4) 0.60052(13) 0.0196(9) Uani 1 1 d . . . . .
C44 C 0.4356(2) 0.7427(4) 0.60391(14) 0.0253(10) Uani 1 1 d . . . . .
H44 H 0.477129 0.733438 0.597962 0.030 Uiso 1 1 calc R . . . .
C45 C 0.4179(2) 0.8377(4) 0.61591(16) 0.0298(11) Uani 1 1 d . . . . .
H45 H 0.447107 0.893386 0.618160 0.036 Uiso 1 1 calc R . . . .
C46 C 0.3572(2) 0.8506(4) 0.62457(16) 0.0291(11) Uani 1 1 d . . . . .
H46 H 0.344459 0.915500 0.632398 0.035 Uiso 1 1 calc R . . . .
C47 C 0.3152(2) 0.7690(4) 0.62182(16) 0.0265(10) Uani 1 1 d . . . . .
H47 H 0.274183 0.778914 0.628402 0.032 Uiso 1 1 calc R . . . .
C48 C 0.3311(2) 0.6735(3) 0.60978(13) 0.0187(9) Uani 1 1 d . . . . .
N100 N 0.5607(2) 0.6185(4) 0.74040(16) 0.0347(11) Uani 0.5 1 d . . P A 1
H100 H 0.599172 0.619234 0.734378 0.042 Uiso 0.5 1 calc R . P A 1
C100 C 0.5607(2) 0.6185(4) 0.74040(16) 0.0347(11) Uani 0.5 1 d . . P A 2
H10A H 0.602232 0.619294 0.733899 0.042 Uiso 0.5 1 calc R . P A 2
C101 C 0.5551(3) 0.6183(4) 0.78126(17) 0.0369(13) Uani 1 1 d . . . . .
H101 H 0.593557 0.618659 0.803768 0.044 Uiso 0.5 1 calc R . P A 1
H10B H 0.593557 0.618659 0.803768 0.044 Uiso 0.5 1 calc R . P A 2
C102 C 0.4952(3) 0.6175(4) 0.79090(16) 0.0308(11) Uani 1 1 d . . . . .
H102 H 0.492934 0.616266 0.819857 0.037 Uiso 0.5 1 calc R . P B 1
N200 N 0.5437(3) -0.0049(6) 0.7869(2) 0.0618(18) Uani 0.5 1 d . . P C 1
C200 C 0.5437(3) -0.0049(6) 0.7869(2) 0.0618(18) Uani 0.5 1 d . . P C 2
H200 H 0.575625 -0.003920 0.813257 0.074 Uiso 0.5 1 calc R . P C 2
C201 C 0.5216(3) 0.0812(5) 0.7687(3) 0.066(2) Uani 1 1 d . . . . .
H201 H 0.536643 0.143594 0.782243 0.080 Uiso 0.5 1 calc R . P C 1
H20D H 0.536643 0.143594 0.782243 0.080 Uiso 0.5 1 calc R . P C 2
C202 C 0.5216(3) -0.0970(5) 0.7687(2) 0.0455(15) Uani 1 1 d . . . . .
H202 H 0.536957 -0.158941 0.782523 0.055 Uiso 0.5 1 calc R . P C 1
H20E H 0.536957 -0.158941 0.782523 0.055 Uiso 0.5 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.210(4) . ?
Pd1 C1 2.044(4) . ?
Pd1 C37 2.085(4) . ?
Pd1 C48 1.990(4) . ?
N1 C1 1.311(5) . ?
N1 C2 1.537(5) . ?
N1 C6 1.461(5) . ?
N2 C5 1.301(5) . ?
N2 C25 1.453(5) . ?
C1 C4 1.549(5) . ?
C2 C3 1.523(6) . ?
C2 C18 1.526(7) . ?
C2 C19 1.508(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.548(5) . ?
C4 C5 1.546(6) . ?
C4 C20 1.548(6) . ?
C5 C21 1.557(5) . ?
C6 C7 1.419(6) . ?
C6 C11 1.405(6) . ?
C7 C8 1.398(6) . ?
C7 C12 1.532(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(6) . ?
C11 C15 1.530(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(6) . ?
C12 C14 1.521(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.540(6) . ?
C15 C17 1.533(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.557(6) . ?
C21 C23 1.547(6) . ?
C21 C24 1.544(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C26 1.403(6) . ?
C25 C30 1.403(6) . ?
C26 C27 1.386(6) . ?
C26 C31 1.521(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(6) . ?
C30 C34 1.522(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.527(6) . ?
C31 C33 1.535(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.521(7) . ?
C34 C36 1.529(6) . ?
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 C38 1.400(6) . ?
C37 C42 1.417(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.406(6) . ?
C42 C43 1.456(7) . ?
C43 C44 1.396(6) . ?
C43 C48 1.417(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(7) . ?
N100 H100 0.8800 . ?
N100 C101 1.356(7) . ?
N100 C102 1.358(7) 2_656 ?
C100 H10A 0.9500 . ?
C100 C101 1.356(7) . ?
C100 C102 1.358(7) 2_656 ?
C101 H101 0.9500 . ?
C101 H10B 0.9500 . ?
C101 C102 1.375(8) . ?
C102 H102 0.9500 . ?
N200 C201 1.312(10) . ?
N200 C202 1.382(9) . ?
C200 H200 0.9500 . ?
C200 C201 1.312(10) . ?
C200 C202 1.382(9) . ?
C201 C201 1.328(16) 2_656 ?
C201 H201 0.9500 . ?
C201 H20D 0.9500 . ?
C202 C202 1.325(13) 2_656 ?
C202 H202 0.9500 . ?
C202 H20E 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
C1 Pd1 N2 75.85(14) . . ?
C1 Pd1 C37 174.81(16) . . ?
C37 Pd1 N2 103.44(14) . . ?
C48 Pd1 N2 164.95(15) . . ?
C48 Pd1 C1 101.92(17) . . ?
C48 Pd1 C37 80.10(17) . . ?
C1 N1 C2 113.9(3) . . ?
C1 N1 C6 124.9(3) . . ?
C6 N1 C2 120.7(3) . . ?
C5 N2 Pd1 118.8(3) . . ?
C5 N2 C25 124.0(4) . . ?
C25 N2 Pd1 116.6(2) . . ?
N1 C1 Pd1 137.9(3) . . ?
N1 C1 C4 108.2(3) . . ?
C4 C1 Pd1 111.3(3) . . ?
C3 C2 N1 99.6(3) . . ?
C3 C2 C18 112.7(4) . . ?
C18 C2 N1 107.0(3) . . ?
C19 C2 N1 115.5(4) . . ?
C19 C2 C3 112.8(4) . . ?
C19 C2 C18 109.0(4) . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.0(3) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C1 C4 C20 103.7(3) . . ?
C3 C4 C1 103.6(3) . . ?
C3 C4 C20 110.1(3) . . ?
C5 C4 C1 109.7(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C20 108.4(3) . . ?
N2 C5 C4 111.7(3) . . ?
N2 C5 C21 127.5(4) . . ?
C4 C5 C21 120.7(3) . . ?
C7 C6 N1 118.0(4) . . ?
C11 C6 N1 121.3(4) . . ?
C11 C6 C7 120.7(4) . . ?
C6 C7 C12 126.2(4) . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C12 115.9(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C15 124.8(4) . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C15 116.8(4) . . ?
C7 C12 H12 108.3 . . ?
C7 C12 C13 110.9(4) . . ?
C13 C12 H12 108.3 . . ?
C14 C12 C7 113.0(4) . . ?
C14 C12 H12 108.3 . . ?
C14 C12 C13 108.1(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.6 . . ?
C11 C15 C16 111.0(4) . . ?
C11 C15 C17 110.1(4) . . ?
C16 C15 H15 108.6 . . ?
C17 C15 H15 108.6 . . ?
C17 C15 C16 110.0(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C5 109.1(3) . . ?
C23 C21 C5 111.0(3) . . ?
C23 C21 C22 108.7(3) . . ?
C24 C21 C5 117.2(3) . . ?
C24 C21 C22 105.4(4) . . ?
C24 C21 C23 105.1(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 120.0(4) . . ?
C30 C25 N2 117.4(4) . . ?
C30 C25 C26 122.2(4) . . ?
C25 C26 C31 122.1(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C31 119.7(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.3(4) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 C34 122.6(4) . . ?
C29 C30 C25 116.7(4) . . ?
C29 C30 C34 120.7(4) . . ?
C26 C31 H31 107.9 . . ?
C26 C31 C32 112.7(4) . . ?
C26 C31 C33 109.5(4) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.8(4) . . ?
C33 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.1 . . ?
C30 C34 C36 112.2(4) . . ?
C35 C34 C30 113.8(4) . . ?
C35 C34 H34 107.1 . . ?
C35 C34 C36 109.1(4) . . ?
C36 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Pd1 129.9(3) . . ?
C38 C37 C42 116.4(4) . . ?
C42 C37 Pd1 113.6(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.7(4) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.1(4) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C43 114.1(4) . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 C43 124.9(4) . . ?
C44 C43 C42 125.5(4) . . ?
C44 C43 C48 120.1(4) . . ?
C48 C43 C42 114.4(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.1(4) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 Pd1 116.3(3) . . ?
C47 C48 Pd1 125.1(3) . . ?
C47 C48 C43 117.8(4) . . ?
C101 N100 H100 121.2 . . ?
C101 N100 C102 117.6(5) . 2_656 ?
C102 N100 H100 121.2 2_656 . ?
C101 C100 H10A 121.2 . . ?
C101 C100 C102 117.6(5) . 2_656 ?
C102 C100 H10A 121.2 2_656 . ?
N100 C101 H101 119.2 . . ?
N100 C101 C102 121.5(5) . . ?
C100 C101 H10B 119.2 . . ?
C100 C101 C102 121.5(5) . . ?
C102 C101 H101 119.2 . . ?
C102 C101 H10B 119.2 . . ?
N100 C102 C101 120.9(5) 2_656 . ?
N100 C102 H102 119.6 2_656 . ?
C101 C102 H102 119.6 . . ?
C201 N200 C202 121.4(6) . . ?
C201 C200 H200 119.3 . . ?
C201 C200 C202 121.4(6) . . ?
C202 C200 H200 119.3 . . ?
N200 C201 C201 120.1(4) . 2_656 ?
N200 C201 H201 120.0 . . ?
C200 C201 H20D 120.0 . . ?
C201 C201 H201 120.0 2_656 . ?
C201 C201 H20D 120.0 2_656 . ?
N200 C202 H202 120.8 . . ?
C200 C202 H20E 120.8 . . ?
C202 C202 N200 118.5(4) 2_656 . ?
C202 C202 C200 118.5(4) 2_656 . ?
C202 C202 H202 120.8 2_656 . ?
C202 C202 H20E 120.8 2_656 . ?

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 N2 C5 C4 1.2(4) . . . . ?
Pd1 N2 C5 C21 -176.4(3) . . . . ?
Pd1 N2 C25 C26 -98.9(4) . . . . ?
Pd1 N2 C25 C30 74.0(4) . . . . ?
Pd1 C1 C4 C3 -168.1(3) . . . . ?
Pd1 C1 C4 C5 -38.8(4) . . . . ?
Pd1 C1 C4 C20 76.9(3) . . . . ?
Pd1 C37 C38 C39 -179.3(3) . . . . ?
Pd1 C37 C42 C41 178.8(3) . . . . ?
Pd1 C37 C42 C43 -4.8(4) . . . . ?
N1 C1 C4 C3 -2.8(4) . . . . ?
N1 C1 C4 C5 126.5(4) . . . . ?
N1 C1 C4 C20 -117.8(4) . . . . ?
N1 C2 C3 C4 -27.8(4) . . . . ?
N1 C6 C7 C8 -179.5(4) . . . . ?
N1 C6 C7 C12 1.3(6) . . . . ?
N1 C6 C11 C10 178.2(4) . . . . ?
N1 C6 C11 C15 -4.2(6) . . . . ?
N2 C5 C21 C22 -102.1(5) . . . . ?
N2 C5 C21 C23 138.2(4) . . . . ?
N2 C5 C21 C24 17.5(6) . . . . ?
N2 C25 C26 C27 175.7(4) . . . . ?
N2 C25 C26 C31 -0.5(6) . . . . ?
N2 C25 C30 C29 -177.6(4) . . . . ?
N2 C25 C30 C34 0.2(6) . . . . ?
C1 N1 C2 C3 28.7(4) . . . . ?
C1 N1 C2 C18 -88.7(4) . . . . ?
C1 N1 C2 C19 149.7(4) . . . . ?
C1 N1 C6 C7 -105.7(5) . . . . ?
C1 N1 C6 C11 74.7(5) . . . . ?
C1 C4 C5 N2 23.4(5) . . . . ?
C1 C4 C5 C21 -158.8(3) . . . . ?
C2 N1 C1 Pd1 142.8(4) . . . . ?
C2 N1 C1 C4 -16.6(5) . . . . ?
C2 N1 C6 C7 83.2(5) . . . . ?
C2 N1 C6 C11 -96.5(5) . . . . ?
C2 C3 C4 C1 20.4(4) . . . . ?
C2 C3 C4 C5 -102.4(4) . . . . ?
C2 C3 C4 C20 130.8(4) . . . . ?
C3 C4 C5 N2 143.1(4) . . . . ?
C3 C4 C5 C21 -39.1(5) . . . . ?
C4 C5 C21 C22 80.5(5) . . . . ?
C4 C5 C21 C23 -39.3(5) . . . . ?
C4 C5 C21 C24 -160.0(4) . . . . ?
C5 N2 C25 C26 90.1(5) . . . . ?
C5 N2 C25 C30 -97.0(5) . . . . ?
C6 N1 C1 Pd1 -28.8(7) . . . . ?
C6 N1 C1 C4 171.8(4) . . . . ?
C6 N1 C2 C3 -159.3(3) . . . . ?
C6 N1 C2 C18 83.3(4) . . . . ?
C6 N1 C2 C19 -38.2(6) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
C6 C7 C12 C13 -122.6(5) . . . . ?
C6 C7 C12 C14 115.9(5) . . . . ?
C6 C11 C15 C16 117.3(5) . . . . ?
C6 C11 C15 C17 -120.7(4) . . . . ?
C7 C6 C11 C10 -1.4(6) . . . . ?
C7 C6 C11 C15 176.2(4) . . . . ?
C7 C8 C9 C10 -1.5(7) . . . . ?
C8 C7 C12 C13 58.2(5) . . . . ?
C8 C7 C12 C14 -63.3(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C6 1.3(6) . . . . ?
C9 C10 C11 C15 -176.5(4) . . . . ?
C10 C11 C15 C16 -65.1(5) . . . . ?
C10 C11 C15 C17 56.9(5) . . . . ?
C11 C6 C7 C8 0.1(6) . . . . ?
C11 C6 C7 C12 -179.1(4) . . . . ?
C12 C7 C8 C9 -179.4(4) . . . . ?
C18 C2 C3 C4 85.3(4) . . . . ?
C19 C2 C3 C4 -150.8(4) . . . . ?
C20 C4 C5 N2 -89.3(4) . . . . ?
C20 C4 C5 C21 88.5(4) . . . . ?
C25 N2 C5 C4 172.0(4) . . . . ?
C25 N2 C5 C21 -5.6(6) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C25 C26 C31 C32 -131.4(4) . . . . ?
C25 C26 C31 C33 104.9(5) . . . . ?
C25 C30 C34 C35 96.5(5) . . . . ?
C25 C30 C34 C36 -139.0(4) . . . . ?
C26 C25 C30 C29 -4.8(6) . . . . ?
C26 C25 C30 C34 172.9(4) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C27 C26 C31 C32 52.5(5) . . . . ?
C27 C26 C31 C33 -71.3(5) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 C25 3.5(7) . . . . ?
C28 C29 C30 C34 -174.3(4) . . . . ?
C29 C30 C34 C35 -85.9(5) . . . . ?
C29 C30 C34 C36 38.7(6) . . . . ?
C30 C25 C26 C27 3.1(6) . . . . ?
C30 C25 C26 C31 -173.1(4) . . . . ?
C31 C26 C27 C28 176.4(4) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C37 C42 C43 C44 177.4(4) . . . . ?
C37 C42 C43 C48 -4.1(5) . . . . ?
C38 C37 C42 C41 -3.6(6) . . . . ?
C38 C37 C42 C43 172.8(4) . . . . ?
C38 C39 C40 C41 -1.7(7) . . . . ?
C39 C40 C41 C42 1.7(7) . . . . ?
C40 C41 C42 C37 1.0(7) . . . . ?
C40 C41 C42 C43 -175.0(4) . . . . ?
C41 C42 C43 C44 -6.3(7) . . . . ?
C41 C42 C43 C48 172.1(4) . . . . ?
C42 C37 C38 C39 3.6(6) . . . . ?
C42 C43 C44 C45 177.7(4) . . . . ?
C42 C43 C48 Pd1 11.7(5) . . . . ?
C42 C43 C48 C47 -178.1(4) . . . . ?
C43 C44 C45 C46 0.1(7) . . . . ?
C44 C43 C48 Pd1 -169.8(3) . . . . ?
C44 C43 C48 C47 0.4(6) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C45 C46 C47 C48 -1.2(8) . . . . ?
C46 C47 C48 Pd1 169.8(4) . . . . ?
C46 C47 C48 C43 0.6(7) . . . . ?
C48 C43 C44 C45 -0.7(7) . . . . ?
N100 C101 C102 N100 -1.0(7) . . . 2_656 ?
C102 N100 C101 C102 -0.3(7) 2_656 . . . ?
C102 C100 C101 C102 -0.3(7) 2_656 . . . ?
C201 N200 C202 C202 1.8(12) . . . 2_656 ?
C201 C200 C202 C202 1.8(12) . . . 2_656 ?
C202 N200 C201 C201 -1.8(15) . . . 2_656 ?
C202 C200 C201 C201 -1.8(15) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT331_aag1807             
;
PROBLEM: Small Aver Phenyl C-C Dist C200 --C202 . 1.34 Ang.
RESPONSE: Problem caused by the disorder of pyridine
and its subsequent refinement with a EXYZ constraint.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
