# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_TT236
_database_code_depnum_ccdc_archive 'CCDC 1907426'
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C240 H168 N12 O38 Pd2'
_chemical_formula_weight         4040.66

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   20.0773(5)
_cell_length_b                   20.0773(5)
_cell_length_c                   23.9655(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9660.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(1)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.62

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale gray'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.270
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26091
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9442
_reflns_number_gt                6932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.973

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9442
_refine_ls_number_parameters     1145
_refine_ls_number_restraints     4400
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3162
_refine_ls_wR_factor_gt          0.2732
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_restrained_S_all      1.341
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003

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
N31 N 0.2039(12) 0.3725(14) 0.2505(10) 0.160(6) Uani 0.557(19) 1 d D U P A 1
N41 N 0.1962(16) 0.3816(18) 0.2428(12) 0.165(6) Uani 0.443(19) 1 d D U P A 2
C2A C 0.1213(11) 0.4308(11) 1.0828(11) 0.064(4) Uani 0.583(5) 1 d D U P B 1
H2AA H 0.093306 0.416201 1.111824 0.077 Uiso 0.583(5) 1 calc R U P B 1
C3A C 0.1856(11) 0.4065(13) 1.0814(10) 0.071(4) Uani 0.583(5) 1 d D U P B 1
H3AA H 0.202329 0.378138 1.109293 0.085 Uiso 0.583(5) 1 calc R U P B 1
C4A C 0.2245(13) 0.4266(12) 1.0360(9) 0.071(4) Uani 0.583(5) 1 d D U P B 1
H4AA H 0.267786 0.409605 1.031870 0.085 Uiso 0.583(5) 1 calc R U P B 1
C5A C 0.2000(12) 0.4712(12) 0.9972(10) 0.063(3) Uani 0.583(5) 1 d D U P B 1
C6A C 0.1355(12) 0.4959(12) 1.0034(11) 0.061(4) Uani 0.583(5) 1 d D U P B 1
H6AA H 0.119448 0.528017 0.978253 0.073 Uiso 0.583(5) 1 calc R U P B 1
C7A C 0.2490(12) 0.5617(10) 0.9330(8) 0.053(3) Uani 0.583(5) 1 d D U P B 1
C8A C 0.2426(12) 0.4961(9) 0.9528(11) 0.057(3) Uani 0.583(5) 1 d D U P B 1
C9A C 0.2755(12) 0.4469(12) 0.9225(9) 0.062(4) Uani 0.583(5) 1 d D U P B 1
H9AA H 0.274867 0.402870 0.935692 0.075 Uiso 0.583(5) 1 calc R U P B 1
C10A C 0.3094(12) 0.4612(12) 0.8728(9) 0.064(4) Uani 0.583(5) 1 d D U P B 1
H10A H 0.327163 0.425874 0.851805 0.077 Uiso 0.583(5) 1 calc R U P B 1
C11A C 0.3175(12) 0.5259(10) 0.8537(10) 0.059(3) Uani 0.583(5) 1 d D U P B 1
C12A C 0.2852(12) 0.5758(10) 0.8841(9) 0.058(3) Uani 0.583(5) 1 d D U P B 1
C13A C 0.2884(13) 0.6426(10) 0.8685(10) 0.064(3) Uani 0.583(5) 1 d D U P B 1
H13A H 0.310747 0.654076 0.835348 0.077 Uiso 0.583(5) 1 calc R U P B 1
C14A C 0.2596(12) 0.6929(11) 0.9004(9) 0.069(4) Uani 0.583(5) 1 d D U P B 1
H14A H 0.261819 0.736931 0.887184 0.082 Uiso 0.583(5) 1 calc R U P B 1
C15A C 0.2277(11) 0.6808(10) 0.9511(9) 0.066(3) Uani 0.583(5) 1 d D U P B 1
H15A H 0.211831 0.715127 0.974264 0.080 Uiso 0.583(5) 1 calc R U P B 1
C16A C 0.2213(13) 0.6137(9) 0.9643(10) 0.064(4) Uani 0.583(5) 1 d D U P B 1
H16A H 0.196797 0.602425 0.996415 0.077 Uiso 0.583(5) 1 calc R U P B 1
C17A C 0.3582(8) 0.5435(9) 0.8016(6) 0.066(3) Uani 0.583(5) 1 d G U P B 1
C18A C 0.4187(8) 0.5770(9) 0.7995(7) 0.067(3) Uani 0.583(5) 1 d DG U P B 1
C19A C 0.4479(4) 0.5912(5) 0.7482(9) 0.066(3) Uani 0.583(5) 1 d DG U P B 1
C20A C 0.4166(8) 0.5718(9) 0.6991(7) 0.065(3) Uani 0.583(5) 1 d DG U P B 1
C21A C 0.3561(8) 0.5382(9) 0.7013(6) 0.065(3) Uani 0.583(5) 1 d G U P B 1
C22A C 0.3269(4) 0.5241(6) 0.7525(8) 0.066(3) Uani 0.583(5) 1 d G U P B 1
H22A H 0.285989 0.501403 0.753927 0.080 Uiso 0.583(5) 1 calc R U P B 1
C23A C 0.2872(13) 0.5763(10) 0.6161(10) 0.060(3) Uani 0.583(5) 1 d D U P B 1
C24A C 0.3197(13) 0.5248(11) 0.6445(10) 0.060(3) Uani 0.583(5) 1 d D U P B 1
C25A C 0.3144(12) 0.4592(12) 0.6269(10) 0.067(4) Uani 0.583(5) 1 d D U P B 1
H25A H 0.338535 0.425117 0.644679 0.080 Uiso 0.583(5) 1 calc R U P B 1
C26A C 0.2725(12) 0.4450(13) 0.5821(9) 0.066(4) Uani 0.583(5) 1 d D U P B 1
H26A H 0.263169 0.400470 0.572856 0.079 Uiso 0.583(5) 1 calc R U P B 1
C27A C 0.2443(14) 0.4964(9) 0.5511(13) 0.062(3) Uani 0.583(5) 1 d D U P B 1
C28A C 0.2487(14) 0.5632(10) 0.5686(9) 0.059(3) Uani 0.583(5) 1 d D U P B 1
C29A C 0.2222(16) 0.6184(10) 0.5415(12) 0.072(4) Uani 0.583(5) 1 d D U P B 1
H29A H 0.202060 0.613157 0.506299 0.086 Uiso 0.583(5) 1 calc R U P B 1
C30A C 0.2250(12) 0.6811(11) 0.5657(9) 0.073(4) Uani 0.583(5) 1 d D U P B 1
H30A H 0.202057 0.716113 0.548083 0.088 Uiso 0.583(5) 1 calc R U P B 1
C31A C 0.2600(12) 0.6954(12) 0.6145(9) 0.071(4) Uani 0.583(5) 1 d D U P B 1
H31A H 0.262927 0.738543 0.629454 0.085 Uiso 0.583(5) 1 calc R U P B 1
C32A C 0.2901(13) 0.6403(10) 0.6394(10) 0.066(4) Uani 0.583(5) 1 d D U P B 1
H32A H 0.313281 0.646321 0.673152 0.079 Uiso 0.583(5) 1 calc R U P B 1
C33A C 0.1206(13) 0.4305(14) 0.4163(12) 0.069(4) Uani 0.583(5) 1 d D U P B 1
H33A H 0.092412 0.414098 0.388156 0.083 Uiso 0.583(5) 1 calc R U P B 1
C34A C 0.1850(12) 0.4072(15) 0.4219(11) 0.076(4) Uani 0.583(5) 1 d D U P B 1
H34A H 0.199754 0.372233 0.398947 0.091 Uiso 0.583(5) 1 calc R U P B 1
C35A C 0.2284(14) 0.4346(12) 0.4610(10) 0.071(4) Uani 0.583(5) 1 d D U P B 1
H35A H 0.274061 0.424337 0.459338 0.085 Uiso 0.583(5) 1 calc R U P B 1
C36A C 0.2048(15) 0.4768(13) 0.5024(11) 0.065(3) Uani 0.583(5) 1 d D U P B 1
C37A C 0.1394(15) 0.497(3) 0.4951(19) 0.065(4) Uani 0.583(5) 1 d D U P B 1
H37A H 0.121060 0.525289 0.521972 0.078 Uiso 0.583(5) 1 calc R U P B 1
C39A C 0.4706(13) 0.6515(11) 0.8615(11) 0.094(5) Uani 0.583(5) 1 d D U P B 1
H39A H 0.439778 0.674637 0.886505 0.112 Uiso 0.583(5) 1 calc R U P B 1
H39B H 0.471709 0.676226 0.826221 0.112 Uiso 0.583(5) 1 calc R U P B 1
C40A C 0.5379(13) 0.6532(18) 0.8865(10) 0.118(5) Uani 0.583(5) 1 d D U P B 1
H40A H 0.563373 0.613295 0.876463 0.142 Uiso 0.583(5) 1 calc R U P B 1
H40B H 0.562538 0.692707 0.874231 0.142 Uiso 0.583(5) 1 calc R U P B 1
C42A C 0.4875(19) 0.6032(18) 0.9609(13) 0.128(8) Uani 0.583(5) 1 d D U P B 1
H42A H 0.480602 0.607017 1.000882 0.193 Uiso 0.583(5) 1 calc R U P B 1
H42B H 0.444809 0.604256 0.942025 0.193 Uiso 0.583(5) 1 calc R U P B 1
H42C H 0.509850 0.561487 0.952785 0.193 Uiso 0.583(5) 1 calc R U P B 1
C43A C 0.5644(6) 0.5784(9) 0.7433(14) 0.087(4) Uani 0.583(5) 1 d D U P B 1
H43A H 0.567152 0.565400 0.703960 0.105 Uiso 0.583(5) 1 calc R U P B 1
H43B H 0.559690 0.537986 0.765935 0.105 Uiso 0.583(5) 1 calc R U P B 1
C44A C 0.6249(10) 0.6154(13) 0.7599(11) 0.109(5) Uani 0.583(5) 1 d D U P B 1
H44A H 0.616793 0.639753 0.794725 0.131 Uiso 0.583(5) 1 calc R U P B 1
H44B H 0.661924 0.584473 0.765950 0.131 Uiso 0.583(5) 1 calc R U P B 1
C46A C 0.7002(13) 0.6916(18) 0.7291(16) 0.121(8) Uani 0.583(5) 1 d D U P B 1
H46A H 0.710523 0.722403 0.699077 0.182 Uiso 0.583(5) 1 calc R U P B 1
H46B H 0.696152 0.715996 0.763845 0.182 Uiso 0.583(5) 1 calc R U P B 1
H46C H 0.735491 0.658920 0.732283 0.182 Uiso 0.583(5) 1 calc R U P B 1
C47A C 0.4557(13) 0.6539(11) 0.6383(12) 0.093(4) Uani 0.583(5) 1 d D U P B 1
H47A H 0.459906 0.678307 0.673571 0.111 Uiso 0.583(5) 1 calc R U P B 1
H47B H 0.416546 0.670823 0.618442 0.111 Uiso 0.583(5) 1 calc R U P B 1
C48A C 0.5159(13) 0.6636(15) 0.6042(12) 0.111(4) Uani 0.583(5) 1 d D U P B 1
H48A H 0.501019 0.686699 0.570371 0.133 Uiso 0.583(5) 1 calc R U P B 1
H48B H 0.543522 0.695529 0.624709 0.133 Uiso 0.583(5) 1 calc R U P B 1
C50A C 0.5823(18) 0.6295(16) 0.5333(11) 0.117(8) Uani 0.583(5) 1 d D U P B 1
H50A H 0.612495 0.594732 0.520945 0.176 Uiso 0.583(5) 1 calc R U P B 1
H50B H 0.545136 0.632577 0.507568 0.176 Uiso 0.583(5) 1 calc R U P B 1
H50C H 0.605790 0.671727 0.534229 0.176 Uiso 0.583(5) 1 calc R U P B 1
C2B C 0.1346(16) 0.4469(15) 1.0845(14) 0.066(4) Uani 0.417(5) 1 d D U P B 2
H2BA H 0.109240 0.429660 1.114183 0.079 Uiso 0.417(5) 1 calc R U P B 2
C3B C 0.2013(15) 0.4301(16) 1.0826(13) 0.068(4) Uani 0.417(5) 1 d D U P B 2
H3BA H 0.220351 0.401682 1.109375 0.081 Uiso 0.417(5) 1 calc R U P B 2
C4B C 0.2393(15) 0.4569(16) 1.0395(13) 0.069(4) Uani 0.417(5) 1 d D U P B 2
H4BA H 0.285355 0.449208 1.036690 0.083 Uiso 0.417(5) 1 calc R U P B 2
C5B C 0.2052(16) 0.4955(18) 1.0007(15) 0.065(4) Uani 0.417(5) 1 d D U P B 2
C6B C 0.1390(17) 0.5159(16) 1.0064(14) 0.064(4) Uani 0.417(5) 1 d D U P B 2
H6BA H 0.120368 0.548513 0.982976 0.076 Uiso 0.417(5) 1 calc R U P B 2
C7B C 0.2445(18) 0.5890(14) 0.9308(13) 0.059(3) Uani 0.417(5) 1 d D U P B 2
C8B C 0.2424(18) 0.5224(13) 0.9474(16) 0.062(3) Uani 0.417(5) 1 d D U P B 2
C9B C 0.2699(14) 0.4745(16) 0.9118(11) 0.063(4) Uani 0.417(5) 1 d D U P B 2
H9BA H 0.257918 0.429394 0.914765 0.076 Uiso 0.417(5) 1 calc R U P B 2
C10B C 0.3157(15) 0.4959(17) 0.8715(13) 0.064(4) Uani 0.417(5) 1 d D U P B 2
H10B H 0.349066 0.466596 0.859039 0.077 Uiso 0.417(5) 1 calc R U P B 2
C11B C 0.3125(18) 0.5600(15) 0.8497(13) 0.066(4) Uani 0.417(5) 1 d D U P B 2
C12B C 0.2826(17) 0.6069(15) 0.8846(13) 0.061(3) Uani 0.417(5) 1 d D U P B 2
C13B C 0.2832(19) 0.6740(14) 0.8698(17) 0.070(5) Uani 0.417(5) 1 d D U P B 2
H13B H 0.308979 0.685487 0.838510 0.084 Uiso 0.417(5) 1 calc R U P B 2
C14B C 0.2500(17) 0.7261(16) 0.8963(13) 0.074(4) Uani 0.417(5) 1 d D U P B 2
H14B H 0.252971 0.770601 0.884487 0.088 Uiso 0.417(5) 1 calc R U P B 2
C15B C 0.2121(17) 0.7062(15) 0.9417(13) 0.072(4) Uani 0.417(5) 1 d D U P B 2
H15B H 0.185552 0.737589 0.960427 0.086 Uiso 0.417(5) 1 calc R U P B 2
C16B C 0.2129(17) 0.6404(14) 0.9600(15) 0.064(4) Uani 0.417(5) 1 d D U P B 2
H16B H 0.191017 0.629993 0.993600 0.077 Uiso 0.417(5) 1 calc R U P B 2
C17B C 0.3487(10) 0.5739(13) 0.7988(9) 0.070(3) Uani 0.417(5) 1 d G U P B 2
C18B C 0.4105(11) 0.6050(12) 0.8019(9) 0.071(3) Uani 0.417(5) 1 d DG U P B 2
C19B C 0.4440(6) 0.6226(9) 0.7533(12) 0.071(3) Uani 0.417(5) 1 d DG U P B 2
C20B C 0.4157(10) 0.6091(12) 0.7016(9) 0.074(3) Uani 0.417(5) 1 d DG U P B 2
C21B C 0.3539(10) 0.5780(13) 0.6985(8) 0.071(3) Uani 0.417(5) 1 d G U P B 2
C22B C 0.3205(6) 0.5604(10) 0.7471(11) 0.072(4) Uani 0.417(5) 1 d G U P B 2
H22B H 0.278695 0.539428 0.744963 0.087 Uiso 0.417(5) 1 calc R U P B 2
C23B C 0.2788(18) 0.6038(15) 0.6147(13) 0.064(3) Uani 0.417(5) 1 d D U P B 2
C24B C 0.3159(18) 0.5563(16) 0.6440(14) 0.066(3) Uani 0.417(5) 1 d D U P B 2
C25B C 0.3081(18) 0.4888(17) 0.6316(13) 0.066(4) Uani 0.417(5) 1 d D U P B 2
H25B H 0.319383 0.455178 0.657250 0.080 Uiso 0.417(5) 1 calc R U P B 2
C26B C 0.2823(16) 0.4744(17) 0.5786(12) 0.069(4) Uani 0.417(5) 1 d D U P B 2
H26B H 0.292862 0.433679 0.561394 0.083 Uiso 0.417(5) 1 calc R U P B 2
C27B C 0.241(2) 0.5199(14) 0.5512(19) 0.066(4) Uani 0.417(5) 1 d D U P B 2
C28B C 0.244(2) 0.5873(15) 0.5662(13) 0.062(3) Uani 0.417(5) 1 d D U P B 2
C29B C 0.209(2) 0.6340(15) 0.5349(17) 0.069(4) Uani 0.417(5) 1 d D U P B 2
H29B H 0.181950 0.619071 0.505358 0.082 Uiso 0.417(5) 1 calc R U P B 2
C30B C 0.2120(18) 0.7016(16) 0.5463(13) 0.076(4) Uani 0.417(5) 1 d D U P B 2
H30B H 0.195334 0.734563 0.522203 0.091 Uiso 0.417(5) 1 calc R U P B 2
C31B C 0.2427(18) 0.7154(19) 0.5973(14) 0.077(5) Uani 0.417(5) 1 d D U P B 2
H31B H 0.239485 0.759409 0.610314 0.092 Uiso 0.417(5) 1 calc R U P B 2
C32B C 0.2775(19) 0.6705(15) 0.6309(16) 0.070(4) Uani 0.417(5) 1 d D U P B 2
H32B H 0.299443 0.684863 0.663427 0.084 Uiso 0.417(5) 1 calc R U P B 2
C33B C 0.1263(16) 0.445(2) 0.4074(17) 0.071(4) Uani 0.417(5) 1 d D U P B 2
H33B H 0.102265 0.432052 0.375631 0.085 Uiso 0.417(5) 1 calc R U P B 2
C34B C 0.1949(16) 0.4394(19) 0.4096(14) 0.075(4) Uani 0.417(5) 1 d D U P B 2
H34B H 0.218185 0.419021 0.380168 0.089 Uiso 0.417(5) 1 calc R U P B 2
C35B C 0.2292(18) 0.4638(18) 0.4555(14) 0.074(4) Uani 0.417(5) 1 d D U P B 2
H35B H 0.275562 0.457132 0.456422 0.089 Uiso 0.417(5) 1 calc R U P B 2
C36B C 0.2006(19) 0.497(2) 0.5005(16) 0.066(4) Uani 0.417(5) 1 d D U P B 2
C37B C 0.132(2) 0.497(4) 0.495(3) 0.066(4) Uani 0.417(5) 1 d D U P B 2
H37B H 0.107774 0.518321 0.523186 0.080 Uiso 0.417(5) 1 calc R U P B 2
C39B C 0.4907(16) 0.5707(18) 0.8662(12) 0.095(5) Uani 0.417(5) 1 d D U P B 2
H39C H 0.533576 0.581451 0.848919 0.114 Uiso 0.417(5) 1 calc R U P B 2
H39D H 0.475927 0.527852 0.851069 0.114 Uiso 0.417(5) 1 calc R U P B 2
C40B C 0.501(2) 0.563(2) 0.9271(13) 0.118(6) Uani 0.417(5) 1 d D U P B 2
H40C H 0.458362 0.562912 0.947351 0.141 Uiso 0.417(5) 1 calc R U P B 2
H40D H 0.526043 0.523001 0.936086 0.141 Uiso 0.417(5) 1 calc R U P B 2
C42B C 0.576(2) 0.612(2) 0.9851(18) 0.110(9) Uani 0.417(5) 1 d D U P B 2
H42D H 0.601080 0.652380 0.992348 0.165 Uiso 0.417(5) 1 calc R U P B 2
H42E H 0.547560 0.602346 1.016868 0.165 Uiso 0.417(5) 1 calc R U P B 2
H42F H 0.606488 0.575241 0.979240 0.165 Uiso 0.417(5) 1 calc R U P B 2
C43B C 0.5295(11) 0.7010(12) 0.7653(14) 0.089(5) Uani 0.417(5) 1 d D U P B 2
H43C H 0.526644 0.703947 0.806094 0.106 Uiso 0.417(5) 1 calc R U P B 2
H43D H 0.501058 0.735528 0.748936 0.106 Uiso 0.417(5) 1 calc R U P B 2
C44B C 0.5990(11) 0.708(2) 0.7464(18) 0.111(5) Uani 0.417(5) 1 d D U P B 2
H44C H 0.606426 0.684201 0.711492 0.134 Uiso 0.417(5) 1 calc R U P B 2
H44D H 0.610063 0.755525 0.740626 0.134 Uiso 0.417(5) 1 calc R U P B 2
C46B C 0.7037(12) 0.682(3) 0.776(2) 0.118(9) Uani 0.417(5) 1 d D U P B 2
H46D H 0.729546 0.663516 0.805885 0.177 Uiso 0.417(5) 1 calc R U P B 2
H46E H 0.710780 0.656433 0.741961 0.177 Uiso 0.417(5) 1 calc R U P B 2
H46F H 0.717815 0.728018 0.769115 0.177 Uiso 0.417(5) 1 calc R U P B 2
C47B C 0.5032(15) 0.581(2) 0.6419(12) 0.101(4) Uani 0.417(5) 1 d D U P B 2
H47C H 0.497605 0.538758 0.662382 0.121 Uiso 0.417(5) 1 calc R U P B 2
H47D H 0.541069 0.604116 0.658673 0.121 Uiso 0.417(5) 1 calc R U P B 2
C48B C 0.521(2) 0.5645(18) 0.5838(11) 0.113(6) Uani 0.417(5) 1 d D U P B 2
H48C H 0.565406 0.545300 0.583886 0.135 Uiso 0.417(5) 1 calc R U P B 2
H48D H 0.490037 0.529395 0.571248 0.135 Uiso 0.417(5) 1 calc R U P B 2
C50B C 0.555(2) 0.592(2) 0.4975(13) 0.117(9) Uani 0.417(5) 1 d D U P B 2
H50D H 0.555709 0.626302 0.468703 0.175 Uiso 0.417(5) 1 calc R U P B 2
H50E H 0.600777 0.582495 0.508655 0.175 Uiso 0.417(5) 1 calc R U P B 2
H50F H 0.534643 0.552224 0.483046 0.175 Uiso 0.417(5) 1 calc R U P B 2
C1F C 0.0172(8) 0.4720(9) 0.6057(4) 0.092(4) Uani 1 1 d D U . . .
C2F C 0.0840(7) 0.4711(8) 0.6252(6) 0.103(4) Uani 1 1 d D U . . .
O25 O 0.000000 0.500000 0.1690(6) 0.151(6) Uani 1 2 d S TU P . .
C3F C 0.0908(9) 0.4080(8) 0.6493(6) 0.106(4) Uani 1 1 d D U . . .
O34 O 0.1602(13) 0.382(2) 0.2904(12) 0.169(5) Uani 0.557(19) 1 d D U P A 1
O33 O 0.2670(13) 0.3657(16) 0.2631(12) 0.169(5) Uani 0.557(19) 1 d D U P A 1
O32 O 0.1836(16) 0.3646(19) 0.1991(12) 0.169(5) Uani 0.557(19) 1 d D U P A 1
C4F C 0.1273(6) 0.3945(6) 0.6984(6) 0.084(4) Uani 1 1 d D U . . .
O44 O 0.1563(19) 0.4294(19) 0.2286(14) 0.170(6) Uani 0.443(19) 1 d D U P A 2
O43 O 0.193(2) 0.355(2) 0.2927(13) 0.170(6) Uani 0.443(19) 1 d D U P A 2
O42 O 0.238(2) 0.358(2) 0.2060(15) 0.170(6) Uani 0.443(19) 1 d D U P A 2
C5F C 0.1649(8) 0.4467(5) 0.7183(6) 0.099(4) Uani 1 1 d D U . . .
C6F C 0.1600(8) 0.4403(6) 0.7774(7) 0.102(4) Uani 1 1 d D U . . .
C7F C 0.1648(7) 0.5045(7) 0.8030(7) 0.086(3) Uani 1 1 d D U . . .
C8F C 0.1563(14) 0.5702(10) 0.7826(10) 0.081(4) Uani 0.5 1 d D U P . .
C9F C 0.1556(13) 0.5776(9) 0.7239(8) 0.080(4) Uani 0.5 1 d D U P . .
C10F C 0.1609(7) 0.5147(6) 0.6992(6) 0.095(3) Uani 1 1 d D U . . .
C11F C 0.1254(8) 0.5189(6) 0.6496(5) 0.097(4) Uani 1 1 d D U . . .
C12F C 0.0964(8) 0.5815(9) 0.6479(6) 0.103(4) Uani 1 1 d D U . . .
C13F C 0.0344(8) 0.5855(8) 0.6228(7) 0.089(4) Uani 1 1 d D U . . .
C14F C -0.0142(9) 0.6260(9) 0.6461(7) 0.094(4) Uani 1 1 d D U . . .
C17F C 0.1137(8) 0.6146(7) 0.6935(8) 0.097(4) Uani 1 1 d D U . . .
C8G C 0.1695(10) 0.5449(6) 0.7537(7) 0.092(4) Uani 0.5 1 d D U P . .
C9G C 0.1406(11) 0.6074(9) 0.7472(10) 0.096(4) Uani 0.5 1 d D U P . .
N1A N 0.0958(10) 0.4741(12) 1.0454(12) 0.060(3) Uani 0.583(5) 1 d D U P B 1
N38A N 0.0995(12) 0.478(2) 0.4523(17) 0.063(4) Uani 0.583(5) 1 d D U P B 1
N1B N 0.1028(14) 0.4861(17) 1.0473(16) 0.062(4) Uani 0.417(5) 1 d D U P B 2
N38B N 0.0952(15) 0.471(3) 0.452(2) 0.067(4) Uani 0.417(5) 1 d D U P B 2
O18A O 0.4460(12) 0.5887(10) 0.8511(7) 0.079(4) Uani 0.583(5) 1 d D U P B 1
O19A O 0.5104(5) 0.6204(6) 0.7518(13) 0.070(3) Uani 0.583(5) 1 d D U P B 1
O20A O 0.4483(11) 0.5861(9) 0.6489(7) 0.078(4) Uani 0.583(5) 1 d D U P B 1
O41A O 0.5261(14) 0.6553(14) 0.9428(10) 0.131(5) Uani 0.583(5) 1 d D U P B 1
O45A O 0.6403(10) 0.6595(11) 0.7175(9) 0.119(5) Uani 0.583(5) 1 d D U P B 1
O49A O 0.5589(12) 0.6145(12) 0.5862(9) 0.129(4) Uani 0.583(5) 1 d D U P B 1
O18B O 0.4443(15) 0.6197(13) 0.8510(10) 0.076(4) Uani 0.417(5) 1 d D U P B 2
O19B O 0.5107(8) 0.6385(11) 0.7470(18) 0.078(4) Uani 0.417(5) 1 d D U P B 2
O20B O 0.4464(15) 0.6191(15) 0.6504(10) 0.084(4) Uani 0.417(5) 1 d D U P B 2
O41B O 0.5372(18) 0.6207(16) 0.9381(14) 0.123(6) Uani 0.417(5) 1 d D U P B 2
O45B O 0.6368(13) 0.6815(16) 0.7894(13) 0.114(5) Uani 0.417(5) 1 d D U P B 2
O49B O 0.5194(15) 0.6153(13) 0.5437(12) 0.112(5) Uani 0.417(5) 1 d D U P B 2
Pd01 Pd 0.000000 0.500000 1.04817(3) 0.0566(4) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N31 O32 1.308(15) . ?
N31 O33 1.309(15) . ?
N31 O34 1.311(15) . ?
N41 O44 1.30(3) . ?
N41 O42 1.312(17) . ?
N41 O43 1.315(17) . ?
C2A N1A 1.351(12) . ?
C2A C3A 1.382(11) . ?
C2A H2AA 0.9400 . ?
C3A C4A 1.398(11) . ?
C3A H3AA 0.9400 . ?
C4A C5A 1.382(11) . ?
C4A H4AA 0.9400 . ?
C5A C6A 1.393(11) . ?
C5A C8A 1.45(3) . ?
C6A N1A 1.356(11) . ?
C6A H6AA 0.9400 . ?
C7A C16A 1.401(10) . ?
C7A C8A 1.406(10) . ?
C7A C12A 1.407(10) . ?
C8A C9A 1.393(11) . ?
C9A C10A 1.401(11) . ?
C9A H9AA 0.9400 . ?
C10A C11A 1.386(11) . ?
C10A H10A 0.9400 . ?
C11A C12A 1.399(10) . ?
C11A C17A 1.53(3) . ?
C12A C13A 1.395(10) . ?
C13A C14A 1.392(11) . ?
C13A H13A 0.9400 . ?
C14A C15A 1.395(11) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.392(11) . ?
C15A H15A 0.9400 . ?
C16A H16A 0.9400 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A O18A 1.374(10) . ?
C18A C19A 1.3900 . ?
C19A O19A 1.387(10) . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A O20A 1.393(10) . ?
C21A C22A 1.3900 . ?
C21A C24A 1.57(3) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.399(10) . ?
C23A C28A 1.400(10) . ?
C23A C32A 1.404(11) . ?
C24A C25A 1.388(11) . ?
C25A C26A 1.392(11) . ?
C25A H25A 0.9400 . ?
C26A C27A 1.392(11) . ?
C26A H26A 0.9400 . ?
C27A C28A 1.408(10) . ?
C27A C36A 1.46(4) . ?
C28A C29A 1.392(11) . ?
C29A C30A 1.388(11) . ?
C29A H29A 0.9400 . ?
C30A C31A 1.394(11) . ?
C30A H30A 0.9400 . ?
C31A C32A 1.394(11) . ?
C31A H31A 0.9400 . ?
C32A H32A 0.9400 . ?
C33A N38A 1.349(12) . ?
C33A C34A 1.381(11) . ?
C33A H33A 0.9400 . ?
C34A C35A 1.393(11) . ?
C34A H34A 0.9400 . ?
C35A C36A 1.390(11) . ?
C35A H35A 0.9400 . ?
C36A C37A 1.384(12) . ?
C37A N38A 1.355(12) . ?
C37A H37A 0.9400 . ?
C39A O18A 1.376(13) . ?
C39A C40A 1.479(19) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C40A O41A 1.370(13) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C42A O41A 1.372(14) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C42A H42C 0.9700 . ?
C43A O19A 1.389(13) . ?
C43A C44A 1.479(19) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C44A O45A 1.383(13) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C46A O45A 1.392(13) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C46A H46C 0.9700 . ?
C47A O20A 1.392(13) . ?
C47A C48A 1.474(19) . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C48A O49A 1.380(13) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C50A O49A 1.386(13) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C50A H50C 0.9700 . ?
C2B N1B 1.350(12) . ?
C2B C3B 1.383(12) . ?
C2B H2BA 0.9400 . ?
C3B C4B 1.392(12) . ?
C3B H3BA 0.9400 . ?
C4B C5B 1.391(12) . ?
C4B H4BA 0.9400 . ?
C5B C6B 1.397(12) . ?
C5B C8B 1.57(5) . ?
C6B N1B 1.359(12) . ?
C6B H6BA 0.9400 . ?
C7B C12B 1.393(11) . ?
C7B C8B 1.396(11) . ?
C7B C16B 1.400(11) . ?
C8B C9B 1.399(11) . ?
C9B C10B 1.402(11) . ?
C9B H9BA 0.9400 . ?
C10B C11B 1.391(11) . ?
C10B H10B 0.9400 . ?
C11B C12B 1.396(11) . ?
C11B C17B 1.45(3) . ?
C12B C13B 1.394(11) . ?
C13B C14B 1.392(11) . ?
C13B H13B 0.9400 . ?
C14B C15B 1.386(11) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.391(11) . ?
C15B H15B 0.9400 . ?
C16B H16B 0.9400 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.3900 . ?
C18B O18B 1.389(11) . ?
C18B C19B 1.3900 . ?
C19B O19B 1.386(12) . ?
C19B C20B 1.3900 . ?
C20B O20B 1.389(12) . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B C24B 1.57(4) . ?
C22B H22B 0.9400 . ?
C23B C28B 1.392(11) . ?
C23B C32B 1.395(11) . ?
C23B C24B 1.397(11) . ?
C24B C25B 1.397(11) . ?
C25B C26B 1.402(11) . ?
C25B H25B 0.9400 . ?
C26B C27B 1.399(11) . ?
C26B H26B 0.9400 . ?
C27B C28B 1.400(11) . ?
C27B C36B 1.53(5) . ?
C28B C29B 1.397(11) . ?
C29B C30B 1.386(11) . ?
C29B H29B 0.9400 . ?
C30B C31B 1.396(11) . ?
C30B H30B 0.9400 . ?
C31B C32B 1.397(11) . ?
C31B H31B 0.9400 . ?
C32B H32B 0.9400 . ?
C33B N38B 1.352(13) . ?
C33B C34B 1.384(12) . ?
C33B H33B 0.9400 . ?
C34B C35B 1.387(12) . ?
C34B H34B 0.9400 . ?
C35B C36B 1.394(12) . ?
C35B H35B 0.9400 . ?
C36B C37B 1.387(12) . ?
C37B N38B 1.354(13) . ?
C37B H37B 0.9400 . ?
C39B O18B 1.402(13) . ?
C39B C40B 1.48(2) . ?
C39B H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C40B O41B 1.389(14) . ?
C40B H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C42B O41B 1.380(14) . ?
C42B H42D 0.9700 . ?
C42B H42E 0.9700 . ?
C42B H42F 0.9700 . ?
C43B O19B 1.381(14) . ?
C43B C44B 1.475(19) . ?
C43B H43C 0.9800 . ?
C43B H43D 0.9800 . ?
C44B O45B 1.390(14) . ?
C44B H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C46B O45B 1.385(14) . ?
C46B H46D 0.9700 . ?
C46B H46E 0.9700 . ?
C46B H46F 0.9700 . ?
C47B O20B 1.392(14) . ?
C47B C48B 1.47(2) . ?
C47B H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C48B O49B 1.403(14) . ?
C48B H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C50B O49B 1.402(14) . ?
C50B H50D 0.9700 . ?
C50B H50E 0.9700 . ?
C50B H50F 0.9700 . ?
C1F C1F 1.32(3) 2_565 ?
C1F C2F 1.419(10) . ?
C1F C13F 1.60(2) 2_565 ?
C2F C11F 1.398(9) . ?
C2F C3F 1.399(10) . ?
C3F C4F 1.412(10) . ?
C3F C14F 1.68(2) 2_565 ?
C4F C5F 1.376(10) . ?
C4F C9G 1.54(3) 7_456 ?
C4F C8F 1.60(3) 7_456 ?
C5F C6F 1.427(10) . ?
C5F C10F 1.443(9) . ?
C6F C7F 1.431(10) . ?
C6F C17F 1.58(2) 7_456 ?
C6F C9G 2.03(2) 7_456 ?
C7F C8F 1.418(11) . ?
C7F C8G 1.436(10) . ?
C7F C14F 1.46(2) 7_456 ?
C8F C8G 0.90(3) . ?
C8F C9G 1.17(3) . ?
C8F C9F 1.416(11) . ?
C9F C9G 0.87(3) . ?
C9F C8G 1.01(3) . ?
C9F C17F 1.34(2) . ?
C9F C10F 1.398(11) . ?
C10F C11F 1.389(9) . ?
C10F C8G 1.450(10) . ?
C11F C12F 1.387(10) . ?
C12F C17F 1.325(19) . ?
C12F C13F 1.385(10) . ?
C13F C14F 1.387(10) . ?
C17F C9G 1.403(11) . ?
C8G C9G 1.391(11) . ?
N1A Pd01 1.99(2) . ?
N38A Pd01 2.05(2) 7_456 ?
N1B Pd01 2.08(3) . ?
N38B Pd01 2.00(3) 7_456 ?

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
O32 N31 O33 120.3(10) . . ?
O32 N31 O34 119.8(10) . . ?
O33 N31 O34 119.7(10) . . ?
O44 N41 O42 119.6(13) . . ?
O44 N41 O43 120.6(13) . . ?
O42 N41 O43 119.8(18) . . ?
N1A C2A C3A 124.4(18) . . ?
N1A C2A H2AA 117.8 . . ?
C3A C2A H2AA 117.8 . . ?
C2A C3A C4A 116(2) . . ?
C2A C3A H3AA 122.0 . . ?
C4A C3A H3AA 122.0 . . ?
C5A C4A C3A 121(3) . . ?
C5A C4A H4AA 119.6 . . ?
C3A C4A H4AA 119.6 . . ?
C4A C5A C6A 119(2) . . ?
C4A C5A C8A 120(2) . . ?
C6A C5A C8A 120.2(19) . . ?
N1A C6A C5A 120.7(18) . . ?
N1A C6A H6AA 119.6 . . ?
C5A C6A H6AA 119.6 . . ?
C16A C7A C8A 118.7(16) . . ?
C16A C7A C12A 120.2(17) . . ?
C8A C7A C12A 121.1(18) . . ?
C9A C8A C7A 116(2) . . ?
C9A C8A C5A 114.6(18) . . ?
C7A C8A C5A 128.6(19) . . ?
C8A C9A C10A 122(2) . . ?
C8A C9A H9AA 119.0 . . ?
C10A C9A H9AA 119.0 . . ?
C11A C10A C9A 122(2) . . ?
C11A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C10A C11A C12A 116(2) . . ?
C10A C11A C17A 123.2(17) . . ?
C12A C11A C17A 120.4(18) . . ?
C13A C12A C11A 121.8(17) . . ?
C13A C12A C7A 116.2(18) . . ?
C11A C12A C7A 122.0(18) . . ?
C14A C13A C12A 122(2) . . ?
C14A C13A H13A 119.0 . . ?
C12A C13A H13A 119.0 . . ?
C13A C14A C15A 123(2) . . ?
C13A C14A H14A 118.5 . . ?
C15A C14A H14A 118.5 . . ?
C16A C15A C14A 114(2) . . ?
C16A C15A H15A 122.9 . . ?
C14A C15A H15A 122.9 . . ?
C15A C16A C7A 124(2) . . ?
C15A C16A H16A 117.9 . . ?
C7A C16A H16A 117.9 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C11A 127.4(16) . . ?
C22A C17A C11A 112.6(16) . . ?
O18A C18A C19A 126.4(17) . . ?
O18A C18A C17A 113.4(17) . . ?
C19A C18A C17A 120.0 . . ?
O19A C19A C18A 114(2) . . ?
O19A C19A C20A 125(2) . . ?
C18A C19A C20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A O20A 122.1(16) . . ?
C19A C20A O20A 117.9(16) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A C24A 122.3(16) . . ?
C20A C21A C24A 117.3(16) . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C24A C23A C28A 121.0(18) . . ?
C24A C23A C32A 117.5(18) . . ?
C28A C23A C32A 121.3(18) . . ?
C25A C24A C23A 121(2) . . ?
C25A C24A C21A 117.6(17) . . ?
C23A C24A C21A 120.9(19) . . ?
C24A C25A C26A 118(2) . . ?
C24A C25A H25A 120.8 . . ?
C26A C25A H25A 120.8 . . ?
C27A C26A C25A 120(2) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C26A C27A C28A 121(2) . . ?
C26A C27A C36A 116.6(19) . . ?
C28A C27A C36A 122(2) . . ?
C29A C28A C23A 116.2(18) . . ?
C29A C28A C27A 126.6(18) . . ?
C23A C28A C27A 117.1(18) . . ?
C30A C29A C28A 121(2) . . ?
C30A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C29A C30A C31A 124(2) . . ?
C29A C30A H30A 118.0 . . ?
C31A C30A H30A 118.1 . . ?
C30A C31A C32A 115(2) . . ?
C30A C31A H31A 122.7 . . ?
C32A C31A H31A 122.7 . . ?
C31A C32A C23A 122(2) . . ?
C31A C32A H32A 118.8 . . ?
C23A C32A H32A 118.8 . . ?
N38A C33A C34A 118(2) . . ?
N38A C33A H33A 121.0 . . ?
C34A C33A H33A 121.0 . . ?
C33A C34A C35A 121(3) . . ?
C33A C34A H34A 119.4 . . ?
C35A C34A H34A 119.4 . . ?
C36A C35A C34A 121(3) . . ?
C36A C35A H35A 119.7 . . ?
C34A C35A H35A 119.7 . . ?
C37A C36A C35A 114(3) . . ?
C37A C36A C27A 123(2) . . ?
C35A C36A C27A 123(2) . . ?
N38A C37A C36A 125(2) . . ?
N38A C37A H37A 117.4 . . ?
C36A C37A H37A 117.4 . . ?
O18A C39A C40A 115(2) . . ?
O18A C39A H39A 108.5 . . ?
C40A C39A H39A 108.5 . . ?
O18A C39A H39B 108.5 . . ?
C40A C39A H39B 108.5 . . ?
H39A C39A H39B 107.5 . . ?
O41A C40A C39A 104(2) . . ?
O41A C40A H40A 111.0 . . ?
C39A C40A H40A 111.0 . . ?
O41A C40A H40B 111.0 . . ?
C39A C40A H40B 111.0 . . ?
H40A C40A H40B 109.0 . . ?
O41A C42A H42A 109.5 . . ?
O41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
O41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O19A C43A C44A 107.2(17) . . ?
O19A C43A H43A 110.3 . . ?
C44A C43A H43A 110.3 . . ?
O19A C43A H43B 110.3 . . ?
C44A C43A H43B 110.3 . . ?
H43A C43A H43B 108.5 . . ?
O45A C44A C43A 108(2) . . ?
O45A C44A H44A 110.1 . . ?
C43A C44A H44A 110.1 . . ?
O45A C44A H44B 110.1 . . ?
C43A C44A H44B 110.1 . . ?
H44A C44A H44B 108.4 . . ?
O45A C46A H46A 109.5 . . ?
O45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
O45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
O20A C47A C48A 108(2) . . ?
O20A C47A H47A 110.0 . . ?
C48A C47A H47A 110.0 . . ?
O20A C47A H47B 110.0 . . ?
C48A C47A H47B 110.0 . . ?
H47A C47A H47B 108.4 . . ?
O49A C48A C47A 126(2) . . ?
O49A C48A H48A 105.7 . . ?
C47A C48A H48A 105.7 . . ?
O49A C48A H48B 105.7 . . ?
C47A C48A H48B 105.7 . . ?
H48A C48A H48B 106.2 . . ?
O49A C50A H50A 109.5 . . ?
O49A C50A H50B 109.4 . . ?
H50A C50A H50B 109.5 . . ?
O49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
N1B C2B C3B 125(2) . . ?
N1B C2B H2BA 117.4 . . ?
C3B C2B H2BA 117.3 . . ?
C2B C3B C4B 117(3) . . ?
C2B C3B H3BA 121.3 . . ?
C4B C3B H3BA 121.3 . . ?
C5B C4B C3B 116(3) . . ?
C5B C4B H4BA 121.9 . . ?
C3B C4B H4BA 121.9 . . ?
C4B C5B C6B 125(3) . . ?
C4B C5B C8B 120(3) . . ?
C6B C5B C8B 115(3) . . ?
N1B C6B C5B 117(2) . . ?
N1B C6B H6BA 121.6 . . ?
C5B C6B H6BA 121.6 . . ?
C12B C7B C8B 119(3) . . ?
C12B C7B C16B 117(3) . . ?
C8B C7B C16B 123(2) . . ?
C7B C8B C9B 118(3) . . ?
C7B C8B C5B 125(2) . . ?
C9B C8B C5B 117(2) . . ?
C8B C9B C10B 118(3) . . ?
C8B C9B H9BA 121.0 . . ?
C10B C9B H9BA 121.0 . . ?
C11B C10B C9B 121(3) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 115(3) . . ?
C10B C11B C17B 118(2) . . ?
C12B C11B C17B 126(3) . . ?
C7B C12B C13B 117(3) . . ?
C7B C12B C11B 123(3) . . ?
C13B C12B C11B 120(3) . . ?
C14B C13B C12B 127(3) . . ?
C14B C13B H13B 116.4 . . ?
C12B C13B H13B 116.4 . . ?
C15B C14B C13B 114(3) . . ?
C15B C14B H14B 123.1 . . ?
C13B C14B H14B 123.1 . . ?
C14B C15B C16B 121(3) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C15B C16B C7B 123(3) . . ?
C15B C16B H16B 118.4 . . ?
C7B C16B H16B 118.4 . . ?
C18B C17B C22B 120.0 . . ?
C18B C17B C11B 119(2) . . ?
C22B C17B C11B 121(2) . . ?
O18B C18B C17B 125(2) . . ?
O18B C18B C19B 115(2) . . ?
C17B C18B C19B 120.0 . . ?
O19B C19B C20B 110(3) . . ?
O19B C19B C18B 128(3) . . ?
C20B C19B C18B 120.0 . . ?
O20B C20B C19B 125(2) . . ?
O20B C20B C21B 114(2) . . ?
C19B C20B C21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B C24B 113(2) . . ?
C20B C21B C24B 127(2) . . ?
C21B C22B C17B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C17B C22B H22B 120.0 . . ?
C28B C23B C32B 117(3) . . ?
C28B C23B C24B 121(3) . . ?
C32B C23B C24B 122(3) . . ?
C25B C24B C23B 120(3) . . ?
C25B C24B C21B 120(2) . . ?
C23B C24B C21B 119(2) . . ?
C24B C25B C26B 116(3) . . ?
C24B C25B H25B 122.1 . . ?
C26B C25B H25B 122.2 . . ?
C27B C26B C25B 121(3) . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C26B C27B C28B 119(3) . . ?
C26B C27B C36B 120(3) . . ?
C28B C27B C36B 121(3) . . ?
C23B C28B C29B 123(3) . . ?
C23B C28B C27B 118(3) . . ?
C29B C28B C27B 119(2) . . ?
C30B C29B C28B 122(3) . . ?
C30B C29B H29B 119.0 . . ?
C28B C29B H29B 119.0 . . ?
C29B C30B C31B 113(3) . . ?
C29B C30B H30B 123.6 . . ?
C31B C30B H30B 123.7 . . ?
C30B C31B C32B 127(3) . . ?
C30B C31B H31B 116.6 . . ?
C32B C31B H31B 116.6 . . ?
C23B C32B C31B 118(3) . . ?
C23B C32B H32B 121.0 . . ?
C31B C32B H32B 121.1 . . ?
N38B C33B C34B 118(3) . . ?
N38B C33B H33B 121.2 . . ?
C34B C33B H33B 121.2 . . ?
C33B C34B C35B 120(3) . . ?
C33B C34B H34B 120.2 . . ?
C35B C34B H34B 120.2 . . ?
C34B C35B C36B 125(3) . . ?
C34B C35B H35B 117.3 . . ?
C36B C35B H35B 117.3 . . ?
C37B C36B C35B 109(4) . . ?
C37B C36B C27B 128(3) . . ?
C35B C36B C27B 123(3) . . ?
N38B C37B C36B 128(3) . . ?
N38B C37B H37B 116.0 . . ?
C36B C37B H37B 116.0 . . ?
O18B C39B C40B 115(3) . . ?
O18B C39B H39C 108.6 . . ?
C40B C39B H39C 108.6 . . ?
O18B C39B H39D 108.6 . . ?
C40B C39B H39D 108.6 . . ?
H39C C39B H39D 107.6 . . ?
O41B C40B C39B 100(3) . . ?
O41B C40B H40C 111.7 . . ?
C39B C40B H40C 111.8 . . ?
O41B C40B H40D 111.7 . . ?
C39B C40B H40D 111.7 . . ?
H40C C40B H40D 109.5 . . ?
O41B C42B H42D 109.5 . . ?
O41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
O41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O19B C43B C44B 105(2) . . ?
O19B C43B H43C 110.8 . . ?
C44B C43B H43C 110.8 . . ?
O19B C43B H43D 110.8 . . ?
C44B C43B H43D 110.8 . . ?
H43C C43B H43D 108.9 . . ?
O45B C44B C43B 104(3) . . ?
O45B C44B H44C 110.9 . . ?
C43B C44B H44C 110.9 . . ?
O45B C44B H44D 110.9 . . ?
C43B C44B H44D 110.9 . . ?
H44C C44B H44D 108.9 . . ?
O45B C46B H46D 109.5 . . ?
O45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
O45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
O20B C47B C48B 117(3) . . ?
O20B C47B H47C 108.1 . . ?
C48B C47B H47C 108.1 . . ?
O20B C47B H47D 108.1 . . ?
C48B C47B H47D 108.1 . . ?
H47C C47B H47D 107.3 . . ?
O49B C48B C47B 119(3) . . ?
O49B C48B H48C 107.6 . . ?
C47B C48B H48C 107.6 . . ?
O49B C48B H48D 107.6 . . ?
C47B C48B H48D 107.6 . . ?
H48C C48B H48D 107.0 . . ?
O49B C50B H50D 109.5 . . ?
O49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
O49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C1F C1F C2F 120(2) 2_565 . ?
C1F C1F C13F 105.9(19) 2_565 2_565 ?
C2F C1F C13F 121.1(13) . 2_565 ?
C11F C2F C3F 113.0(13) . . ?
C11F C2F C1F 133.6(16) . . ?
C3F C2F C1F 103.9(13) . . ?
C2F C3F C4F 124.7(13) . . ?
C2F C3F C14F 104.9(12) . 2_565 ?
C4F C3F C14F 115.8(12) . 2_565 ?
C5F C4F C3F 115.2(13) . . ?
C5F C4F C9G 101.5(11) . 7_456 ?
C3F C4F C9G 131.3(13) . 7_456 ?
C5F C4F C8F 141.3(15) . 7_456 ?
C3F C4F C8F 89.3(10) . 7_456 ?
C9G C4F C8F 43.9(11) 7_456 7_456 ?
C4F C5F C6F 103.7(15) . . ?
C4F C5F C10F 125.6(13) . . ?
C6F C5F C10F 113.3(9) . . ?
C5F C6F C7F 109.9(8) . . ?
C5F C6F C17F 122.7(16) . 7_456 ?
C7F C6F C17F 117.9(13) . 7_456 ?
C5F C6F C9G 79.6(13) . 7_456 ?
C7F C6F C9G 151.9(13) . 7_456 ?
C17F C6F C9G 43.6(7) 7_456 7_456 ?
C8F C7F C6F 133.0(15) . . ?
C8F C7F C8G 36.7(12) . . ?
C6F C7F C8G 99.2(9) . . ?
C8F C7F C14F 95.8(13) . 7_456 ?
C6F C7F C14F 116.2(13) . 7_456 ?
C8G C7F C14F 130.4(14) . 7_456 ?
C8G C8F C9G 83.2(18) . . ?
C8G C8F C9F 45.3(16) . . ?
C9G C8F C9F 37.9(15) . . ?
C8G C8F C7F 72.8(11) . . ?
C9G C8F C7F 151(2) . . ?
C9F C8F C7F 116(2) . . ?
C8G C8F C4F 144(3) . 8_556 ?
C9G C8F C4F 65.1(15) . 8_556 ?
C9F C8F C4F 101.6(19) . 8_556 ?
C7F C8F C4F 130.2(15) . 8_556 ?
C9G C9F C8G 95(2) . . ?
C9G C9F C17F 75.6(16) . . ?
C8G C9F C17F 157(3) . . ?
C9G C9F C10F 156(4) . . ?
C8G C9F C10F 72.0(10) . . ?
C17F C9F C10F 108.7(8) . . ?
C9G C9F C8F 55.8(17) . . ?
C8G C9F C8F 39.2(15) . . ?
C17F C9F C8F 127(2) . . ?
C10F C9F C8F 109(2) . . ?
C11F C10F C9F 105.6(7) . . ?
C11F C10F C5F 110.9(11) . . ?
C9F C10F C5F 136.5(13) . . ?
C11F C10F C8G 143.9(12) . . ?
C9F C10F C8G 41.5(11) . . ?
C5F C10F C8G 95.9(9) . . ?
C12F C11F C10F 107.1(6) . . ?
C12F C11F C2F 111.2(14) . . ?
C10F C11F C2F 128.4(13) . . ?
C17F C12F C13F 124.5(15) . . ?
C17F C12F C11F 108.7(8) . . ?
C13F C12F C11F 116.2(15) . . ?
C12F C13F C14F 119.3(17) . . ?
C12F C13F C1F 130.6(15) . 2_565 ?
C14F C13F C1F 94.0(13) . 2_565 ?
C13F C14F C7F 123.8(17) . 8_556 ?
C13F C14F C3F 115.0(14) . 2_565 ?
C7F C14F C3F 107.4(12) 8_556 2_565 ?
C12F C17F C9F 109.6(8) . . ?
C12F C17F C9G 143.6(13) . . ?
C9F C17F C9G 37.0(13) . . ?
C12F C17F C6F 118.2(14) . 8_556 ?
C9F C17F C6F 120.8(16) . 8_556 ?
C9G C17F C6F 85.4(12) . 8_556 ?
C8F C8G C9F 95.4(15) . . ?
C8F C8G C9G 56.8(16) . . ?
C9F C8G C9G 38.6(15) . . ?
C8F C8G C7F 70.5(10) . . ?
C9F C8G C7F 159(2) . . ?
C9G C8G C7F 125.0(17) . . ?
C8F C8G C10F 153(3) . . ?
C9F C8G C10F 66.5(8) . . ?
C9G C8G C10F 103.0(16) . . ?
C7F C8G C10F 119.9(9) . . ?
C9F C9G C8F 86.3(15) . . ?
C9F C9G C8G 46.4(17) . . ?
C8F C9G C8G 39.9(14) . . ?
C9F C9G C17F 67.4(18) . . ?
C8F C9G C17F 146(2) . . ?
C8G C9G C17F 110.9(18) . . ?
C9F C9G C4F 152(3) . 8_556 ?
C8F C9G C4F 71.0(17) . 8_556 ?
C8G C9G C4F 109.3(16) . 8_556 ?
C17F C9G C4F 125.1(15) . 8_556 ?
C9F C9G C6F 116.5(19) . 8_556 ?
C8F C9G C6F 139(2) . 8_556 ?
C8G C9G C6F 146.9(17) . 8_556 ?
C17F C9G C6F 51.0(9) . 8_556 ?
C4F C9G C6F 75.1(11) 8_556 8_556 ?
C2A N1A C6A 118.6(13) . . ?
C2A N1A Pd01 120.7(14) . . ?
C6A N1A Pd01 120.6(14) . . ?
C33A N38A C37A 119.7(16) . . ?
C33A N38A Pd01 117.2(16) . 7_456 ?
C37A N38A Pd01 121.3(16) . 7_456 ?
C2B N1B C6B 118.7(15) . . ?
C2B N1B Pd01 122.6(18) . . ?
C6B N1B Pd01 118.6(18) . . ?
C33B N38B C37B 119.5(16) . . ?
C33B N38B Pd01 123(3) . 7_456 ?
C37B N38B Pd01 114(2) . 7_456 ?
C18A O18A C39A 117.4(12) . . ?
C19A O19A C43A 116.0(11) . . ?
C47A O20A C20A 114.1(12) . . ?
C40A O41A C42A 112.7(16) . . ?
C44A O45A C46A 110.1(15) . . ?
C48A O49A C50A 110.0(15) . . ?
C18B O18B C39B 113.3(12) . . ?
C43B O19B C19B 116.1(14) . . ?
C20B O20B C47B 114.2(13) . . ?
C42B O41B C40B 110.4(16) . . ?
C46B O45B C44B 110.3(16) . . ?
C50B O49B C48B 107.1(15) . . ?
N1A Pd01 N1A 176.1(16) 2_565 . ?
N1A Pd01 N38B 88(2) 2_565 7_456 ?
N1A Pd01 N38B 92(2) . 7_456 ?
N1A Pd01 N38B 92(2) 2_565 8_556 ?
N1A Pd01 N38B 88(2) . 8_556 ?
N38B Pd01 N38B 179(3) 7_456 8_556 ?
N1A Pd01 N38A 92.4(14) 2_565 7_456 ?
N1A Pd01 N38A 87.6(14) . 7_456 ?
N38B Pd01 N38A 4(3) 7_456 7_456 ?
N38B Pd01 N38A 176(3) 8_556 7_456 ?
N1A Pd01 N38A 87.6(14) 2_565 8_556 ?
N1A Pd01 N38A 92.4(14) . 8_556 ?
N38A Pd01 N38A 179(2) 7_456 8_556 ?
N1A Pd01 N1B 7.5(15) 2_565 2_565 ?
N1A Pd01 N1B 172.2(14) . 2_565 ?
N38B Pd01 N1B 80.8(19) 7_456 2_565 ?
N38B Pd01 N1B 99.2(19) 8_556 2_565 ?
N38A Pd01 N1B 85.0(16) 7_456 2_565 ?
N38A Pd01 N1B 95.0(16) 8_556 2_565 ?
N38B Pd01 N1B 99.2(19) 7_456 . ?
N38B Pd01 N1B 80.8(19) 8_556 . ?
N1B Pd01 N1B 179(2) 2_565 . ?

_refine_diff_density_max         2.467
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.140

