# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_tri_150
_database_code_depnum_ccdc_archive 'CCDC 2045470'
loop_
_audit_author_name
_audit_author_address
'suzanne neville'
;UNSW
Australia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H54 Fe3 N42 O12 Pd3, 6(H2 O)'
_chemical_formula_sum            'C78 H66 Fe3 N42 O18 Pd3'
_chemical_formula_weight         2366.44
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3089(12)
_cell_length_b                   15.7917(19)
_cell_length_c                   16.1627(18)
_cell_angle_alpha                110.114(4)
_cell_angle_beta                 107.329(4)
_cell_angle_gamma                93.312(5)
_cell_volume                     2320.6(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.5693
_cell_measurement_theta_min      2.3439
_shelx_estimated_absorpt_T_max   0.745553
_shelx_estimated_absorpt_T_min   0.649037
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker- v2018.1.0'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.745553
_exptl_transmission_factor_min   0.649037
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10288
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6718
_reflns_number_total             10288
_reflns_special_details          
;
 Reflection 11 -2 2 and -4 -14 2 were affected by beamstop and omitted from refinement.
 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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         1.756
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.052
_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)+(0.0923P)²+11.1333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O9A(0.5)
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C16(H16), C28(H28), C20(H20), C29(H29), C12(H12),
 C30(H30), C19(H19), C6(H6), C27(H27), C24(H24), C18(H18), C31(H31), C9(H9),
 C7(H7), C22(H22), C10(H10), C37(H37), C23(H23), C35(H35), C17(H17), C36(H36),
 C11(H11), C25(H25), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16226(4) 0.50866(3) 0.33706(3) 0.01967(14) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.01973(17) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0146(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66098(8) 0.50968(5) 0.33633(5) 0.01551(18) Uani 1 1 d . . . . .
N21 N -0.1453(6) 0.5025(3) 0.3339(3) 0.0234(11) Uani 1 1 d . . . . .
N20 N 0.6037(5) 0.5206(3) 0.2103(4) 0.0235(11) Uani 1 1 d . . . . .
N8 N 0.4676(5) 0.5177(3) 0.3386(3) 0.0241(11) Uani 1 1 d . . . . .
N1 N 0.1992(5) 0.5087(3) 0.0042(3) 0.0218(10) Uani 1 1 d . . . . .
N2 N 0.0627(5) 0.5183(3) 0.1372(4) 0.0218(11) Uani 1 1 d . . . . .
N9 N 0.2770(5) 0.5030(4) 0.5381(4) 0.0260(11) Uani 1 1 d . . . . .
N3 N 0.0068(5) 0.6408(3) 0.0313(4) 0.0261(11) Uani 1 1 d . . . . .
N10 N 0.7157(5) 0.6500(4) 0.4058(4) 0.0290(12) Uani 1 1 d . . . . .
C39 C 0.5656(6) 0.5140(4) 0.1344(4) 0.0220(12) Uani 1 1 d . . . . .
N15 N 0.5937(5) 0.3708(3) 0.2648(4) 0.0249(11) Uani 1 1 d . . . . .
N16 N 0.4674(6) 0.3360(4) 0.1936(4) 0.0342(13) Uani 1 1 d . . . . .
C38 C 0.2325(6) 0.5036(4) 0.4645(5) 0.0239(13) Uani 1 1 d . . . . .
C15 C -0.0317(7) 0.5041(4) 0.3369(4) 0.0249(13) Uani 1 1 d . . . . .
C1 C 0.3097(7) 0.5061(4) 0.0028(4) 0.0251(13) Uani 1 1 d . . . . .
O7 O 0.3691(6) 0.6901(5) 0.2250(6) 0.078(2) Uani 1 1 d G . . . .
H7A H 0.310640 0.689249 0.172304 0.116 Uiso 1 1 d G U . . .
H7B H 0.328834 0.701117 0.267187 0.116 Uiso 1 1 d G U . . .
N4 N 0.1179(6) 0.7087(4) 0.0915(4) 0.0359(14) Uani 1 1 d . . . . .
N6 N -0.1404(6) 0.8299(4) 0.0083(4) 0.0399(15) Uani 1 1 d . . . . .
C2 C 0.0984(6) 0.5165(4) 0.2111(5) 0.0232(13) Uani 1 1 d . . . . .
C14 C 0.3582(7) 0.5145(4) 0.3369(4) 0.0241(13) Uani 1 1 d . . . . .
N5 N -0.0525(6) 0.7715(4) 0.0318(4) 0.0317(12) Uani 1 1 d . . . . .
N18 N 0.5799(6) 0.1309(4) 0.1947(4) 0.0371(14) Uani 1 1 d . . . . .
N17 N 0.5698(5) 0.2229(3) 0.2144(4) 0.0283(12) Uani 1 1 d . . . . .
N12 N 0.7272(6) 0.7969(4) 0.4492(4) 0.0422(15) Uani 1 1 d . . . . .
O1 O 0.0791(7) 1.2995(5) 0.1905(5) 0.0738(19) Uani 1 1 d . . . . .
O2 O -0.0163(7) 1.2354(5) 0.2614(4) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.0802(7) 0.7870(5) 0.0897(5) 0.0343(15) Uani 1 1 d . . . . .
H4 H 0.137608 0.845642 0.123992 0.041 Uiso 1 1 calc R U . . .
N13 N 0.7167(7) 0.8869(4) 0.4563(5) 0.0467(16) Uani 1 1 d . . . . .
C3 C -0.0925(6) 0.6789(4) -0.0037(4) 0.0266(13) Uani 1 1 d . . . . .
H3 H -0.180492 0.646609 -0.047868 0.032 Uiso 1 1 calc R U . . .
N7 N -0.0208(8) 1.2581(4) 0.1938(5) 0.0474(17) Uani 1 1 d . . . . .
C5 C -0.0963(7) 0.9146(4) 0.0537(5) 0.0333(15) Uani 1 1 d . . . . .
H5 H -0.008417 0.935356 0.101702 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6557(7) 0.7141(5) 0.3861(5) 0.0340(15) Uani 1 1 d . . . . .
H16 H 0.573691 0.704103 0.334912 0.041 Uiso 1 1 calc R U . . .
O4 O 0.3068(8) 0.9904(4) 0.2035(5) 0.077(2) Uani 1 1 d . . . . .
O6 O 1.1790(7) -0.0953(5) 0.3568(5) 0.084(2) Uani 1 1 d . . . . .
C28 C 0.6524(6) 0.3029(4) 0.2757(4) 0.0258(13) Uani 1 1 d . . . . .
H28 H 0.740264 0.308837 0.320209 0.031 Uiso 1 1 calc R U . . .
N11 N 0.8279(7) 0.6898(5) 0.4865(5) 0.061(2) Uani 1 1 d . . . . .
O5 O 1.0825(7) -0.0023(5) 0.2961(5) 0.0723(19) Uani 1 1 d . . . . .
C20 C 0.4789(8) 1.0176(5) 0.3746(5) 0.0391(17) Uani 1 1 d . . . . .
H20 H 0.399517 0.971297 0.336964 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6872(7) 0.1155(4) 0.2495(5) 0.0329(15) Uani 1 1 d . . . . .
H29 H 0.753627 0.164146 0.300321 0.039 Uiso 1 1 calc R U . . .
C12 C -0.2143(9) 1.3083(5) 0.1081(5) 0.0415(19) Uani 1 1 d . . . . .
H12 H -0.169684 1.370253 0.143895 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4672(8) 1.1115(4) 0.3846(5) 0.0385(17) Uani 1 1 d . . . . .
C30 C 0.7015(7) 0.0212(5) 0.2300(5) 0.0350(16) Uani 1 1 d . . . . .
H30 H 0.631772 -0.024933 0.178906 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5919(8) 0.9933(5) 0.4143(5) 0.0401(17) Uani 1 1 d . . . . .
H19 H 0.672600 1.039250 0.447758 0.048 Uiso 1 1 calc R U . . .
C13 C -0.1513(8) 1.2353(5) 0.1206(5) 0.0388(17) Uani 1 1 d . . . . .
C6 C -0.1800(8) 0.9806(5) 0.0325(5) 0.0384(17) Uani 1 1 d . . . . .
H6 H -0.267103 0.959108 -0.016304 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4568(7) 0.2487(5) 0.1642(5) 0.0387(17) Uani 1 1 d . . . . .
H27 H 0.380532 0.206926 0.114070 0.046 Uiso 1 1 calc R U . . .
C8 C -0.2085(8) 1.1423(5) 0.0671(5) 0.0384(17) Uani 1 1 d . . . . .
O8 O 1.1039(7) 0.6839(5) 0.5517(5) 0.094(3) Uani 1 1 d G . . . .
H8A H 1.015436 0.675664 0.519388 0.141 Uiso 1 1 d G U . . .
H8B H 1.135827 0.632635 0.533320 0.141 Uiso 1 1 d G U . . .
C24 C 0.4494(10) 1.2958(5) 0.4166(7) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.440407 1.358157 0.429976 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6040(8) 0.9006(5) 0.4112(5) 0.0394(17) Uani 1 1 d . . . . .
H18 H 0.527611 0.851736 0.375552 0.047 Uiso 1 1 calc R U . . .
O3 O 0.1871(8) 1.0909(5) 0.1796(5) 0.086(2) Uani 1 1 d . . . . .
C31 C 0.8082(7) -0.0046(5) 0.2803(5) 0.0321(15) Uani 1 1 d . . . . .
H31 H 0.878251 0.041483 0.331314 0.038 Uiso 1 1 calc R U . . .
C9 C -0.3407(9) 1.1275(5) 0.0010(5) 0.048(2) Uani 1 1 d . . . . .
H9 H -0.385645 1.066403 -0.038420 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1374(8) 1.0695(5) 0.0795(5) 0.0424(18) Uani 1 1 d . . . . .
H7 H -0.049269 1.087565 0.127242 0.051 Uiso 1 1 calc R U . . .
N14 N 0.2803(9) 1.0678(5) 0.2298(6) 0.064(2) Uani 1 1 d . . . . .
C22 C 0.5591(9) 1.1851(5) 0.4622(6) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.629578 1.172275 0.507301 0.070 Uiso 1 1 calc R U . . .
C32 C 0.8220(7) -0.1016(4) 0.2603(5) 0.0329(15) Uani 1 1 d . . . . .
C10 C -0.4062(11) 1.1975(6) -0.0085(7) 0.069(3) Uani 1 1 d . . . . .
H10 H -0.497904 1.184458 -0.051166 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3702(8) 1.1378(5) 0.3216(6) 0.0446(19) Uani 1 1 d . . . . .
C37 C 0.7024(9) -0.1703(5) 0.2204(5) 0.0478(19) Uani 1 1 d . . . . .
H37 H 0.614613 -0.152160 0.209701 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5499(11) 1.2753(5) 0.4747(7) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.616969 1.323176 0.525909 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8377(9) -0.2910(5) 0.2199(6) 0.050(2) Uani 1 1 d . . . . .
H35 H 0.841903 -0.353749 0.208482 0.060 Uiso 1 1 calc R U . . .
C17 C 0.8334(9) 0.7791(6) 0.5105(7) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.901991 0.824440 0.563237 0.085 Uiso 1 1 calc R U . . .
C33 C 0.9412(9) -0.1356(5) 0.2766(6) 0.047(2) Uani 1 1 d . . . . .
N19 N 1.0758(8) -0.0737(5) 0.3139(5) 0.0588(19) Uani 1 1 d . . . . .
C36 C 0.7076(10) -0.2615(6) 0.1968(7) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.624655 -0.305536 0.164818 0.076 Uiso 1 1 calc R U . . .
C11 C -0.3415(11) 1.2865(6) 0.0428(6) 0.060(2) Uani 1 1 d . . . . .
H11 H -0.387163 1.334310 0.032198 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3563(9) 1.2290(5) 0.3367(8) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.285871 1.244342 0.293878 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9521(10) -0.2288(6) 0.2577(6) 0.056(2) Uani 1 1 d . . . . .
H34 H 1.040107 -0.246468 0.271948 0.068 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.184(9) Uani 1 2 d S . P . .
O9A O 1.1163(14) 0.8352(10) 0.4997(11) 0.091(5) Uani 0.5 1 d . . 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
Pd1 C38 2.001(7) . ?
Pd1 C15 1.996(7) . ?
Pd1 C2 1.994(7) . ?
Pd1 C14 2.017(6) . ?
Pd2 C39 2.000(6) . ?
Pd2 C39 2.000(6) 2_665 ?
Pd2 C1 1.983(7) . ?
Pd2 C1 1.983(7) 2_665 ?
Fe1 N1 2.030(5) 2_565 ?
Fe1 N1 2.030(5) . ?
Fe1 N2 2.025(5) 2_565 ?
Fe1 N2 2.026(5) . ?
Fe1 N3 2.095(5) 2_565 ?
Fe1 N3 2.095(5) . ?
Fe2 N21 2.017(5) 1_655 ?
Fe2 N20 2.015(5) . ?
Fe2 N8 2.016(5) . ?
Fe2 N9 2.021(6) 2_666 ?
Fe2 N10 2.064(6) . ?
Fe2 N15 2.057(5) . ?
N21 C15 1.156(9) . ?
N20 C39 1.137(8) . ?
N8 C14 1.117(8) . ?
N1 C1 1.149(8) . ?
N2 C2 1.151(8) . ?
N9 C38 1.145(8) . ?
N3 N4 1.373(7) . ?
N3 C3 1.301(8) . ?
N10 C16 1.297(8) . ?
N10 N11 1.374(8) . ?
N15 N16 1.383(7) . ?
N15 C28 1.298(7) . ?
N16 C27 1.280(9) . ?
O7 H7A 0.8803 . ?
O7 H7B 0.8735 . ?
N4 C4 1.325(9) . ?
N6 N5 1.395(7) . ?
N6 C5 1.261(8) . ?
N5 C4 1.360(8) . ?
N5 C3 1.360(8) . ?
N18 N17 1.394(7) . ?
N18 C29 1.289(9) . ?
N17 C28 1.348(8) . ?
N17 C27 1.378(8) . ?
N12 N13 1.399(8) . ?
N12 C16 1.348(9) . ?
N12 C17 1.356(10) . ?
O1 N7 1.212(8) . ?
O2 N7 1.252(8) . ?
C4 H4 0.9500 . ?
N13 C18 1.250(9) . ?
C3 H3 0.9500 . ?
N7 C13 1.429(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.456(10) . ?
C16 H16 0.9500 . ?
O4 N14 1.224(9) . ?
O6 N19 1.223(9) . ?
C28 H28 0.9500 . ?
N11 C17 1.321(11) . ?
O5 N19 1.259(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.451(10) . ?
C20 C19 1.301(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.439(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(10) . ?
C12 C11 1.352(12) . ?
C21 C22 1.408(10) . ?
C21 C26 1.394(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.335(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.461(10) . ?
C13 C8 1.405(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.318(9) . ?
C27 H27 0.9500 . ?
C8 C9 1.406(11) . ?
C8 C7 1.439(10) . ?
O8 H8A 0.8821 . ?
O8 H8B 0.8803 . ?
C24 H24 0.9500 . ?
C24 C23 1.314(13) . ?
C24 C25 1.382(13) . ?
C18 H18 0.9500 . ?
O3 N14 1.223(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.478(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(10) . ?
C7 H7 0.9500 . ?
N14 C26 1.489(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(12) . ?
C32 C37 1.415(10) . ?
C32 C33 1.359(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(13) . ?
C26 C25 1.398(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.366(11) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.431(12) . ?
C35 C34 1.324(11) . ?
C17 H17 0.9500 . ?
C33 N19 1.478(11) . ?
C33 C34 1.416(10) . ?
C36 H36 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C34 H34 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 C14 87.9(2) . . ?
C15 Pd1 C38 92.5(2) . . ?
C15 Pd1 C14 179.4(2) . . ?
C2 Pd1 C38 178.0(2) . . ?
C2 Pd1 C15 89.1(2) . . ?
C2 Pd1 C14 90.5(2) . . ?
C39 Pd2 C39 180.0 2_665 . ?
C1 Pd2 C39 90.0(2) 2_665 2_665 ?
C1 Pd2 C39 90.0(2) . . ?
C1 Pd2 C39 90.0(2) . 2_665 ?
C1 Pd2 C39 90.0(2) 2_665 . ?
C1 Pd2 C1 180.0 . 2_665 ?
N1 Fe1 N1 180.0 . 2_565 ?
N1 Fe1 N3 92.3(2) . . ?
N1 Fe1 N3 92.3(2) 2_565 2_565 ?
N1 Fe1 N3 87.7(2) 2_565 . ?
N1 Fe1 N3 87.7(2) . 2_565 ?
N2 Fe1 N1 90.03(19) . . ?
N2 Fe1 N1 89.97(19) . 2_565 ?
N2 Fe1 N1 89.97(19) 2_565 . ?
N2 Fe1 N1 90.03(19) 2_565 2_565 ?
N2 Fe1 N2 180.0 2_565 . ?
N2 Fe1 N3 87.81(19) . 2_565 ?
N2 Fe1 N3 92.19(19) . . ?
N2 Fe1 N3 87.81(19) 2_565 . ?
N2 Fe1 N3 92.19(19) 2_565 2_565 ?
N3 Fe1 N3 180.0 . 2_565 ?
N21 Fe2 N9 88.24(19) 1_655 2_666 ?
N21 Fe2 N10 90.1(2) 1_655 . ?
N21 Fe2 N15 93.3(2) 1_655 . ?
N20 Fe2 N21 90.21(19) . 1_655 ?
N20 Fe2 N8 89.6(2) . . ?
N20 Fe2 N9 178.33(19) . 2_666 ?
N20 Fe2 N10 92.0(2) . . ?
N20 Fe2 N15 86.9(2) . . ?
N8 Fe2 N21 179.6(2) . 1_655 ?
N8 Fe2 N9 92.0(2) . 2_666 ?
N8 Fe2 N10 89.5(2) . . ?
N8 Fe2 N15 87.1(2) . . ?
N9 Fe2 N10 88.7(2) 2_666 . ?
N9 Fe2 N15 92.6(2) 2_666 . ?
N15 Fe2 N10 176.40(19) . . ?
C15 N21 Fe2 175.6(5) . 1_455 ?
C39 N20 Fe2 170.5(5) . . ?
C14 N8 Fe2 174.2(5) . . ?
C1 N1 Fe1 174.5(5) . . ?
C2 N2 Fe1 170.9(5) . . ?
C38 N9 Fe2 173.8(5) . 2_666 ?
N4 N3 Fe1 125.9(4) . . ?
C3 N3 Fe1 126.0(4) . . ?
C3 N3 N4 108.1(5) . . ?
C16 N10 Fe2 129.3(5) . . ?
C16 N10 N11 108.9(6) . . ?
N11 N10 Fe2 121.9(4) . . ?
N20 C39 Pd2 178.8(5) . . ?
N16 N15 Fe2 121.3(4) . . ?
C28 N15 Fe2 129.9(4) . . ?
C28 N15 N16 108.8(5) . . ?
C27 N16 N15 105.8(5) . . ?
N9 C38 Pd1 177.4(6) . . ?
N21 C15 Pd1 177.3(6) . . ?
N1 C1 Pd2 179.2(5) . . ?
H7A O7 H7B 109.4 . . ?
C4 N4 N3 106.5(5) . . ?
C5 N6 N5 116.3(6) . . ?
N2 C2 Pd1 177.8(5) . . ?
N8 C14 Pd1 178.6(6) . . ?
C4 N5 N6 132.7(6) . . ?
C3 N5 N6 122.6(5) . . ?
C3 N5 C4 104.7(5) . . ?
C29 N18 N17 115.5(5) . . ?
C28 N17 N18 134.4(5) . . ?
C28 N17 C27 104.1(5) . . ?
C27 N17 N18 121.5(5) . . ?
C16 N12 N13 133.6(6) . . ?
C16 N12 C17 105.3(6) . . ?
C17 N12 N13 120.9(6) . . ?
N4 C4 N5 110.2(6) . . ?
N4 C4 H4 124.9 . . ?
N5 C4 H4 124.9 . . ?
C18 N13 N12 117.7(6) . . ?
N3 C3 N5 110.4(5) . . ?
N3 C3 H3 124.8 . . ?
N5 C3 H3 124.8 . . ?
O1 N7 O2 122.4(8) . . ?
O1 N7 C13 120.7(7) . . ?
O2 N7 C13 116.9(7) . . ?
N6 C5 H5 120.0 . . ?
N6 C5 C6 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
N10 C16 N12 109.8(6) . . ?
N10 C16 H16 125.1 . . ?
N12 C16 H16 125.1 . . ?
N15 C28 N17 109.7(5) . . ?
N15 C28 H28 125.1 . . ?
N17 C28 H28 125.1 . . ?
C17 N11 N10 105.6(6) . . ?
C21 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.6(7) . . ?
N18 C29 H29 121.6 . . ?
N18 C29 C30 116.7(6) . . ?
C30 C29 H29 121.6 . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.8(7) . . ?
C22 C21 C20 120.4(8) . . ?
C26 C21 C20 125.3(7) . . ?
C26 C21 C22 114.3(7) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(7) . . ?
C31 C30 H30 118.4 . . ?
C20 C19 H19 117.6 . . ?
C20 C19 C18 124.8(7) . . ?
C18 C19 H19 117.6 . . ?
C12 C13 N7 117.0(7) . . ?
C12 C13 C8 124.5(7) . . ?
C8 C13 N7 118.5(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(7) . . ?
C7 C6 H6 119.3 . . ?
N16 C27 N17 111.6(6) . . ?
N16 C27 H27 124.2 . . ?
N17 C27 H27 124.2 . . ?
C13 C8 C9 113.9(7) . . ?
C13 C8 C7 122.6(7) . . ?
C9 C8 C7 123.5(7) . . ?
H8A O8 H8B 110.2 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(8) . . ?
C25 C24 H24 119.1 . . ?
N13 C18 C19 118.8(7) . . ?
N13 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C30 C31 H31 118.5 . . ?
C30 C31 C32 122.9(6) . . ?
C32 C31 H31 118.5 . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(8) . . ?
C10 C9 H9 118.8 . . ?
C6 C7 C8 127.7(7) . . ?
C6 C7 H7 116.2 . . ?
C8 C7 H7 116.2 . . ?
O4 N14 C26 119.5(8) . . ?
O3 N14 O4 121.5(9) . . ?
O3 N14 C26 118.8(8) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(9) . . ?
C23 C22 H22 119.0 . . ?
C37 C32 C31 119.9(6) . . ?
C33 C32 C31 127.1(6) . . ?
C33 C32 C37 113.0(7) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C21 C26 N14 120.0(7) . . ?
C21 C26 C25 123.6(8) . . ?
C25 C26 N14 116.3(8) . . ?
C32 C37 H37 118.5 . . ?
C36 C37 C32 123.0(8) . . ?
C36 C37 H37 118.5 . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(8) . . ?
N12 C17 H17 124.8 . . ?
N11 C17 N12 110.4(7) . . ?
N11 C17 H17 124.8 . . ?
C32 C33 N19 120.1(7) . . ?
C32 C33 C34 126.2(8) . . ?
C34 C33 N19 113.7(8) . . ?
O6 N19 O5 121.5(8) . . ?
O6 N19 C33 119.5(8) . . ?
O5 N19 C33 118.9(8) . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C12 C11 C10 121.8(8) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C24 C25 C26 117.2(9) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C35 C34 C33 118.9(8) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 N4 C4 178.7(4) . . . . ?
Fe1 N3 C3 N5 -179.7(4) . . . . ?
Fe2 N10 C16 N12 -179.0(5) . . . . ?
Fe2 N10 N11 C17 179.0(6) . . . . ?
Fe2 N15 N16 C27 -179.9(5) . . . . ?
Fe2 N15 C28 N17 178.8(4) . . . . ?
N3 N4 C4 N5 1.3(8) . . . . ?
N10 N11 C17 N12 1.3(11) . . . . ?
N15 N16 C27 N17 1.5(8) . . . . ?
N16 N15 C28 N17 -0.2(7) . . . . ?
N4 N3 C3 N5 -0.6(7) . . . . ?
N6 N5 C4 N4 177.7(7) . . . . ?
N6 N5 C3 N3 -178.0(6) . . . . ?
N6 C5 C6 C7 179.1(8) . . . . ?
N5 N6 C5 C6 178.7(6) . . . . ?
N18 N17 C28 N15 179.6(6) . . . . ?
N18 N17 C27 N16 179.6(6) . . . . ?
N18 C29 C30 C31 179.2(7) . . . . ?
N17 N18 C29 C30 -179.1(6) . . . . ?
N12 N13 C18 C19 -177.6(6) . . . . ?
O1 N7 C13 C12 -64.4(10) . . . . ?
O1 N7 C13 C8 116.5(8) . . . . ?
O2 N7 C13 C12 113.9(8) . . . . ?
O2 N7 C13 C8 -65.3(9) . . . . ?
C4 N5 C3 N3 1.3(7) . . . . ?
N13 N12 C16 N10 173.1(7) . . . . ?
N13 N12 C17 N11 -175.4(8) . . . . ?
C3 N3 N4 C4 -0.4(7) . . . . ?
C3 N5 C4 N4 -1.6(8) . . . . ?
N7 C13 C8 C9 176.3(7) . . . . ?
N7 C13 C8 C7 -3.8(11) . . . . ?
C5 N6 N5 C4 -6.8(11) . . . . ?
C5 N6 N5 C3 172.4(6) . . . . ?
C5 C6 C7 C8 -179.5(7) . . . . ?
C16 N10 N11 C17 -2.3(10) . . . . ?
C16 N12 N13 C18 20.6(12) . . . . ?
C16 N12 C17 N11 0.1(11) . . . . ?
O4 N14 C26 C21 -12.0(12) . . . . ?
O4 N14 C26 C25 164.4(8) . . . . ?
C28 N15 N16 C27 -0.8(7) . . . . ?
C28 N17 C27 N16 -1.6(8) . . . . ?
N11 N10 C16 N12 2.4(8) . . . . ?
C20 C21 C22 C23 -179.1(8) . . . . ?
C20 C21 C26 N14 -8.3(12) . . . . ?
C20 C21 C26 C25 175.6(7) . . . . ?
C20 C19 C18 N13 -176.3(7) . . . . ?
C29 N18 N17 C28 5.0(11) . . . . ?
C29 N18 N17 C27 -176.7(6) . . . . ?
C29 C30 C31 C32 179.7(6) . . . . ?
C12 C13 C8 C9 -2.8(11) . . . . ?
C12 C13 C8 C7 177.1(7) . . . . ?
C21 C20 C19 C18 175.2(7) . . . . ?
C21 C22 C23 C24 3.7(14) . . . . ?
C21 C26 C25 C24 3.4(12) . . . . ?
C30 C31 C32 C37 -30.4(10) . . . . ?
C30 C31 C32 C33 150.2(8) . . . . ?
C19 C20 C21 C22 -22.9(11) . . . . ?
C19 C20 C21 C26 156.4(8) . . . . ?
C13 C12 C11 C10 0.3(13) . . . . ?
C13 C8 C9 C10 -0.9(12) . . . . ?
C13 C8 C7 C6 -178.7(8) . . . . ?
C27 N17 C28 N15 1.1(7) . . . . ?
C8 C9 C10 C11 4.1(15) . . . . ?
O3 N14 C26 C21 172.9(8) . . . . ?
O3 N14 C26 C25 -10.7(12) . . . . ?
C31 C32 C37 C36 177.4(8) . . . . ?
C31 C32 C33 N19 -3.4(12) . . . . ?
C31 C32 C33 C34 179.3(8) . . . . ?
C9 C8 C7 C6 1.2(13) . . . . ?
C9 C10 C11 C12 -3.9(15) . . . . ?
C7 C8 C9 C10 179.2(9) . . . . ?
N14 C26 C25 C24 -172.8(7) . . . . ?
C22 C21 C26 N14 171.0(7) . . . . ?
C22 C21 C26 C25 -5.1(11) . . . . ?
C32 C37 C36 C35 6.0(14) . . . . ?
C32 C33 N19 O6 155.8(8) . . . . ?
C32 C33 N19 O5 -28.1(11) . . . . ?
C32 C33 C34 C35 0.6(14) . . . . ?
C26 C21 C22 C23 1.6(12) . . . . ?
C37 C32 C33 N19 177.1(7) . . . . ?
C37 C32 C33 C34 -0.2(12) . . . . ?
C23 C24 C25 C26 2.3(13) . . . . ?
C17 N12 N13 C18 -165.5(8) . . . . ?
C17 N12 C16 N10 -1.6(9) . . . . ?
C33 C32 C37 C36 -3.1(12) . . . . ?
N19 C33 C34 C35 -176.9(8) . . . . ?
C36 C35 C34 C33 2.1(13) . . . . ?
C11 C12 C13 N7 -176.0(7) . . . . ?
C11 C12 C13 C8 3.1(12) . . . . ?
C25 C24 C23 C22 -5.7(15) . . . . ?
C34 C35 C36 C37 -5.3(14) . . . . ?
C34 C33 N19 O6 -26.6(11) . . . . ?
C34 C33 N19 O5 149.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_tri_150             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O9B Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT420_tri_150             
;
PROBLEM: D-H Without Acceptor O7 --H7B . Please Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT973_tri_150             
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1 1.77 eA-3
RESPONSE: Satellite peak from the  heavy metal
;
# end Validation Reply Form
####################################################################### 
# 
# 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_tri_100
_database_code_depnum_ccdc_archive 'CCDC 2045472'
loop_
_audit_author_name
_audit_author_address
'suzanne neville'
;UNSW
Australia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H54 Fe3 N42 O12 Pd3, 6(H2 O)'
_chemical_formula_sum            'C78 H66 Fe3 N42 O18 Pd3'
_chemical_formula_weight         2366.44
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1602(9)
_cell_length_b                   15.7199(15)
_cell_length_c                   15.9084(14)
_cell_angle_alpha                110.052(3)
_cell_angle_beta                 106.996(3)
_cell_angle_gamma                93.533(4)
_cell_volume                     2245.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4481
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5588
_cell_measurement_theta_min      2.3642
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS- Bruker- v2018.1.0'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.745554
_exptl_transmission_factor_min   0.594711
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9976
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_min         2.131
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7194
_reflns_number_total             9976
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         1.657
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.165
_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     664
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0638
_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)+(0.0584P)²+18.2760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O9A(0.5)
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C16(H16), C28(H28), C20(H20), C29(H29), C12(H12),
 C30(H30), C19(H19), C6(H6), C27(H27), C24(H24), C18(H18), C31(H31), C9(H9),
 C7(H7), C22(H22), C10(H10), C37(H37), C23(H23), C35(H35), C17(H17), C36(H36),
 C11(H11), C25(H25), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16277(4) 0.50888(3) 0.33695(3) 0.00971(12) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.00967(14) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0092(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66116(8) 0.50864(5) 0.33628(5) 0.01029(17) Uani 1 1 d . . . . .
N21 N -0.1497(5) 0.5020(3) 0.3336(3) 0.0133(9) Uani 1 1 d . . . . .
N20 N 0.6049(5) 0.5196(3) 0.2134(3) 0.0150(10) Uani 1 1 d . . . . .
N8 N 0.4720(5) 0.5155(3) 0.3390(3) 0.0136(9) Uani 1 1 d . . . . .
N1 N 0.1925(5) 0.5081(3) 0.0026(3) 0.0133(9) Uani 1 1 d . . . . .
N2 N 0.0611(4) 0.5162(3) 0.1330(3) 0.0117(9) Uani 1 1 d . . . . .
N9 N 0.2796(5) 0.5043(3) 0.5410(3) 0.0158(10) Uani 1 1 d . . . . .
N3 N 0.0079(5) 0.6350(3) 0.0310(3) 0.0155(10) Uani 1 1 d . . . . .
N10 N 0.7152(5) 0.6434(3) 0.4048(3) 0.0175(10) Uani 1 1 d . . . . .
C39 C 0.5661(5) 0.5141(4) 0.1360(4) 0.0126(11) Uani 1 1 d . . . . .
N15 N 0.5959(5) 0.3751(3) 0.2661(3) 0.0168(10) Uani 1 1 d . . . . .
N16 N 0.4670(5) 0.3404(4) 0.1938(4) 0.0237(11) Uani 1 1 d . . . . .
C38 C 0.2345(6) 0.5044(4) 0.4666(4) 0.0150(11) Uani 1 1 d . . . . .
C15 C -0.0342(6) 0.5039(4) 0.3370(4) 0.0153(11) Uani 1 1 d . . . . .
C1 C 0.3061(6) 0.5063(4) 0.0027(4) 0.0137(11) Uani 1 1 d . . . . .
O7 O 0.3687(6) 0.6871(4) 0.2320(5) 0.0560(18) Uani 1 1 d G . . . .
H7A H 0.297853 0.688742 0.186349 0.084 Uiso 1 1 d G U . . .
H7B H 0.358791 0.633411 0.236085 0.084 Uiso 1 1 d G U . . .
N4 N 0.1208(5) 0.7019(3) 0.0924(4) 0.0199(11) Uani 1 1 d . . . . .
N6 N -0.1365(6) 0.8258(3) 0.0083(4) 0.0253(12) Uani 1 1 d . . . . .
C2 C 0.0983(5) 0.5156(4) 0.2087(4) 0.0113(10) Uani 1 1 d . . . . .
C14 C 0.3597(6) 0.5136(4) 0.3364(4) 0.0130(11) Uani 1 1 d . . . . .
N5 N -0.0492(5) 0.7661(3) 0.0318(4) 0.0211(11) Uani 1 1 d . . . . .
N18 N 0.5783(6) 0.1335(3) 0.1932(4) 0.0268(12) Uani 1 1 d . . . . .
N17 N 0.5700(5) 0.2259(3) 0.2137(4) 0.0213(11) Uani 1 1 d . . . . .
N12 N 0.7297(6) 0.7915(3) 0.4509(4) 0.0265(12) Uani 1 1 d . . . . .
O1 O 0.0912(6) 1.3006(4) 0.1954(4) 0.0470(14) Uani 1 1 d . . . . .
O2 O -0.0057(7) 1.2310(4) 0.2649(4) 0.0508(15) Uani 1 1 d . . . . .
C4 C 0.0850(6) 0.7810(4) 0.0915(4) 0.0201(12) Uani 1 1 d . . . . .
H4 H 0.143893 0.839566 0.127079 0.024 Uiso 1 1 calc R U . . .
N13 N 0.7226(6) 0.8822(3) 0.4592(4) 0.0312(13) Uani 1 1 d . . . . .
C3 C -0.0927(6) 0.6743(4) -0.0054(4) 0.0161(11) Uani 1 1 d . . . . .
H3 H -0.181836 0.642808 -0.050661 0.019 Uiso 1 1 calc R U . . .
N7 N -0.0090(6) 1.2565(4) 0.1977(4) 0.0283(12) Uani 1 1 d . . . . .
C5 C -0.0891(7) 0.9111(4) 0.0535(4) 0.0205(12) Uani 1 1 d . . . . .
H5 H 0.001536 0.931922 0.100224 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6569(7) 0.7082(4) 0.3839(4) 0.0204(12) Uani 1 1 d . . . . .
H16 H 0.576567 0.699045 0.330599 0.025 Uiso 1 1 calc R U . . .
O4 O 0.3116(7) 0.9911(4) 0.2044(4) 0.0558(17) Uani 1 1 d . . . . .
O6 O 1.1829(7) -0.0961(5) 0.3552(5) 0.0636(18) Uani 1 1 d . . . . .
C28 C 0.6551(6) 0.3057(4) 0.2762(4) 0.0185(12) Uani 1 1 d . . . . .
H28 H 0.744037 0.310823 0.320707 0.022 Uiso 1 1 calc R U . . .
N11 N 0.8272(6) 0.6838(4) 0.4890(4) 0.0431(18) Uani 1 1 d . . . . .
O5 O 1.0848(7) -0.0007(4) 0.2966(5) 0.0557(16) Uani 1 1 d . . . . .
C20 C 0.4845(7) 1.0154(4) 0.3770(5) 0.0265(14) Uani 1 1 d . . . . .
H20 H 0.403331 0.969381 0.339384 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6857(7) 0.1173(4) 0.2484(5) 0.0253(13) Uani 1 1 d . . . . .
H29 H 0.752699 0.165766 0.300312 0.030 Uiso 1 1 calc R U . . .
C12 C -0.2053(7) 1.3077(4) 0.1090(5) 0.0240(14) Uani 1 1 d . . . . .
H12 H -0.158883 1.369811 0.144293 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4751(7) 1.1101(4) 0.3879(4) 0.0257(14) Uani 1 1 d . . . . .
C30 C 0.6997(7) 0.0221(4) 0.2279(5) 0.0289(15) Uani 1 1 d . . . . .
H30 H 0.629742 -0.024228 0.175637 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5995(8) 0.9902(4) 0.4165(5) 0.0292(15) Uani 1 1 d . . . . .
H19 H 0.682119 1.035590 0.450278 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1427(7) 1.2339(4) 0.1222(5) 0.0251(14) Uani 1 1 d . . . . .
C6 C -0.1757(7) 0.9772(4) 0.0329(5) 0.0249(13) Uani 1 1 d . . . . .
H6 H -0.264905 0.955703 -0.015391 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4569(7) 0.2531(4) 0.1647(5) 0.0249(14) Uani 1 1 d . . . . .
H27 H 0.379097 0.211344 0.114337 0.030 Uiso 1 1 calc R U . . .
C8 C -0.2029(7) 1.1397(4) 0.0676(5) 0.0239(13) Uani 1 1 d . . . . .
O8 O 1.1074(9) 0.6852(6) 0.5489(6) 0.101(3) Uani 1 1 d G . . . .
H8A H 1.060051 0.655236 0.570674 0.151 Uiso 1 1 d G U . . .
H8B H 1.157803 0.649903 0.521713 0.151 Uiso 1 1 d G U . . .
C24 C 0.4600(8) 1.2981(5) 0.4234(5) 0.0345(17) Uani 1 1 d . . . . .
H24 H 0.453766 1.360991 0.435973 0.041 Uiso 1 1 calc R U . . .
C18 C 0.6080(7) 0.8960(4) 0.4114(5) 0.0273(14) Uani 1 1 d . . . . .
H18 H 0.530632 0.847067 0.373780 0.033 Uiso 1 1 calc R U . . .
O3 O 0.1986(7) 1.0957(4) 0.1808(4) 0.0568(16) Uani 1 1 d . . . . .
C31 C 0.8080(7) -0.0033(5) 0.2800(5) 0.0270(14) Uani 1 1 d . . . . .
H31 H 0.878277 0.042929 0.332093 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3353(8) 1.1262(5) 0.0023(5) 0.0320(16) Uani 1 1 d . . . . .
H9 H -0.382350 1.064878 -0.036837 0.038 Uiso 1 1 calc R U . . .
C7 C -0.1307(7) 1.0670(4) 0.0811(5) 0.0286(15) Uani 1 1 d . . . . .
H7 H -0.041684 1.085055 0.129512 0.034 Uiso 1 1 calc R U . . .
N14 N 0.2895(8) 1.0699(5) 0.2319(5) 0.0459(17) Uani 1 1 d . . . . .
C22 C 0.5674(8) 1.1826(4) 0.4684(5) 0.0345(17) Uani 1 1 d . . . . .
H22 H 0.637512 1.168221 0.513295 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8213(7) -0.1008(4) 0.2587(5) 0.0279(15) Uani 1 1 d . . . . .
C10 C -0.4006(9) 1.1965(5) -0.0080(5) 0.0405(19) Uani 1 1 d . . . . .
H10 H -0.493033 1.183177 -0.051569 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3784(8) 1.1386(4) 0.3256(5) 0.0317(15) Uani 1 1 d . . . . .
C37 C 0.6976(9) -0.1689(5) 0.2188(5) 0.0388(18) Uani 1 1 d . . . . .
H37 H 0.609253 -0.149836 0.208273 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5595(9) 1.2747(5) 0.4844(6) 0.0402(19) Uani 1 1 d . . . . .
H23 H 0.625054 1.321551 0.538946 0.048 Uiso 1 1 calc R U . . .
C35 C 0.8345(9) -0.2905(5) 0.2173(6) 0.0384(18) Uani 1 1 d . . . . .
H35 H 0.838112 -0.353829 0.204267 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8324(8) 0.7719(5) 0.5141(6) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.899336 0.816818 0.569553 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9427(9) -0.1351(5) 0.2758(6) 0.0389(18) Uani 1 1 d . . . . .
N19 N 1.0789(8) -0.0735(5) 0.3125(5) 0.0443(16) Uani 1 1 d . . . . .
C36 C 0.7017(9) -0.2608(5) 0.1952(6) 0.045(2) Uani 1 1 d . . . . .
H36 H 0.617339 -0.304767 0.164227 0.054 Uiso 1 1 calc R U . . .
C11 C -0.3363(8) 1.2859(5) 0.0429(5) 0.0359(17) Uani 1 1 d . . . . .
H11 H -0.383000 1.333788 0.032448 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3671(8) 1.2302(5) 0.3426(6) 0.0386(18) Uani 1 1 d . . . . .
H25 H 0.296350 1.245917 0.299268 0.046 Uiso 1 1 calc R U . . .
C34 C 0.9505(9) -0.2292(5) 0.2557(6) 0.045(2) Uani 1 1 d . . . . .
H34 H 1.038841 -0.247934 0.269948 0.054 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.203(12) Uani 1 2 d S . P . .
O9A O 1.0962(18) 0.8494(19) 0.4954(11) 0.152(12) Uani 0.5 1 d . . 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
Pd1 C38 2.004(6) . ?
Pd1 C15 1.998(6) . ?
Pd1 C2 1.994(5) . ?
Pd1 C14 2.001(5) . ?
Pd2 C39 1.997(6) 2_665 ?
Pd2 C39 1.997(6) . ?
Pd2 C1 1.991(6) 2_665 ?
Pd2 C1 1.991(6) . ?
Fe1 N1 1.940(5) . ?
Fe1 N1 1.940(5) 2_565 ?
Fe1 N2 1.942(5) . ?
Fe1 N2 1.942(5) 2_565 ?
Fe1 N3 1.997(5) . ?
Fe1 N3 1.997(5) 2_565 ?
Fe2 N21 1.943(5) 1_655 ?
Fe2 N20 1.941(5) . ?
Fe2 N8 1.944(5) . ?
Fe2 N9 1.954(5) 2_666 ?
Fe2 N10 1.975(5) . ?
Fe2 N15 1.970(5) . ?
N21 C15 1.157(8) . ?
N20 C39 1.148(7) . ?
N8 C14 1.127(7) . ?
N1 C1 1.155(7) . ?
N2 C2 1.156(7) . ?
N9 C38 1.137(7) . ?
N3 N4 1.367(7) . ?
N3 C3 1.320(7) . ?
N10 C16 1.301(8) . ?
N10 N11 1.389(7) . ?
N15 N16 1.392(7) . ?
N15 C28 1.313(7) . ?
N16 C27 1.276(8) . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8694 . ?
N4 C4 1.320(7) . ?
N6 N5 1.398(7) . ?
N6 C5 1.267(7) . ?
N5 C4 1.367(8) . ?
N5 C3 1.346(7) . ?
N18 N17 1.389(7) . ?
N18 C29 1.286(8) . ?
N17 C28 1.348(7) . ?
N17 C27 1.370(8) . ?
N12 N13 1.394(7) . ?
N12 C16 1.364(8) . ?
N12 C17 1.354(9) . ?
O1 N7 1.214(8) . ?
O2 N7 1.257(7) . ?
C4 H4 0.9500 . ?
N13 C18 1.268(9) . ?
C3 H3 0.9500 . ?
N7 C13 1.452(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.463(8) . ?
C16 H16 0.9500 . ?
O4 N14 1.223(8) . ?
O6 N19 1.223(9) . ?
C28 H28 0.9500 . ?
N11 C17 1.296(9) . ?
O5 N19 1.255(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.452(9) . ?
C20 C19 1.309(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.443(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(8) . ?
C12 C11 1.368(10) . ?
C21 C22 1.408(9) . ?
C21 C26 1.393(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.344(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.465(9) . ?
C13 C8 1.420(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.328(9) . ?
C27 H27 0.9500 . ?
C8 C9 1.389(9) . ?
C8 C7 1.440(8) . ?
O8 H8A 0.8691 . ?
O8 H8B 0.8702 . ?
C24 H24 0.9500 . ?
C24 C23 1.347(11) . ?
C24 C25 1.381(11) . ?
C18 H18 0.9500 . ?
O3 N14 1.230(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.476(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(9) . ?
C7 H7 0.9500 . ?
N14 C26 1.481(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(9) . ?
C32 C37 1.425(10) . ?
C32 C33 1.368(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(10) . ?
C26 C25 1.389(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.369(10) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.441(11) . ?
C35 C34 1.314(11) . ?
C17 H17 0.9500 . ?
C33 N19 1.473(10) . ?
C33 C34 1.415(10) . ?
C36 H36 0.9500 . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C34 H34 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
C15 Pd1 C38 92.8(2) . . ?
C15 Pd1 C14 179.8(3) . . ?
C2 Pd1 C38 177.9(2) . . ?
C2 Pd1 C15 89.1(2) . . ?
C2 Pd1 C14 90.7(2) . . ?
C14 Pd1 C38 87.4(2) . . ?
C39 Pd2 C39 180.0 . 2_665 ?
C1 Pd2 C39 89.6(2) . 2_665 ?
C1 Pd2 C39 89.6(2) 2_665 . ?
C1 Pd2 C39 90.4(2) . . ?
C1 Pd2 C39 90.4(2) 2_665 2_665 ?
C1 Pd2 C1 180.0 2_665 . ?
N1 Fe1 N1 180.0 . 2_565 ?
N1 Fe1 N2 90.21(18) 2_565 2_565 ?
N1 Fe1 N2 90.21(18) . . ?
N1 Fe1 N2 89.79(18) 2_565 . ?
N1 Fe1 N2 89.79(18) . 2_565 ?
N1 Fe1 N3 87.89(19) . 2_565 ?
N1 Fe1 N3 87.89(19) 2_565 . ?
N1 Fe1 N3 92.11(19) 2_565 2_565 ?
N1 Fe1 N3 92.11(19) . . ?
N2 Fe1 N2 180.0 . 2_565 ?
N2 Fe1 N3 87.48(19) 2_565 . ?
N2 Fe1 N3 92.52(19) 2_565 2_565 ?
N2 Fe1 N3 87.48(19) . 2_565 ?
N2 Fe1 N3 92.52(19) . . ?
N3 Fe1 N3 180.0 2_565 . ?
N21 Fe2 N8 179.9(2) 1_655 . ?
N21 Fe2 N9 88.50(19) 1_655 2_666 ?
N21 Fe2 N10 89.9(2) 1_655 . ?
N21 Fe2 N15 93.23(19) 1_655 . ?
N20 Fe2 N21 90.48(19) . 1_655 ?
N20 Fe2 N8 89.47(19) . . ?
N20 Fe2 N9 178.74(19) . 2_666 ?
N20 Fe2 N10 92.4(2) . . ?
N20 Fe2 N15 86.6(2) . . ?
N8 Fe2 N9 91.54(19) . 2_666 ?
N8 Fe2 N10 90.01(19) . . ?
N8 Fe2 N15 86.9(2) . . ?
N9 Fe2 N10 88.4(2) 2_666 . ?
N9 Fe2 N15 92.7(2) 2_666 . ?
N15 Fe2 N10 176.71(19) . . ?
C15 N21 Fe2 175.3(5) . 1_455 ?
C39 N20 Fe2 171.2(5) . . ?
C14 N8 Fe2 175.5(5) . . ?
C1 N1 Fe1 175.2(5) . . ?
C2 N2 Fe1 172.4(4) . . ?
C38 N9 Fe2 173.1(5) . 2_666 ?
N4 N3 Fe1 125.2(4) . . ?
C3 N3 Fe1 126.1(4) . . ?
C3 N3 N4 108.7(5) . . ?
C16 N10 Fe2 129.0(4) . . ?
C16 N10 N11 108.5(5) . . ?
N11 N10 Fe2 122.5(4) . . ?
N20 C39 Pd2 178.0(5) . . ?
N16 N15 Fe2 121.2(4) . . ?
C28 N15 Fe2 130.3(4) . . ?
C28 N15 N16 108.5(5) . . ?
C27 N16 N15 105.1(5) . . ?
N9 C38 Pd1 177.4(5) . . ?
N21 C15 Pd1 177.0(5) . . ?
N1 C1 Pd2 178.5(5) . . ?
H7A O7 H7B 109.5 . . ?
C4 N4 N3 106.5(5) . . ?
C5 N6 N5 116.4(5) . . ?
N2 C2 Pd1 177.6(5) . . ?
N8 C14 Pd1 177.4(5) . . ?
C4 N5 N6 132.5(5) . . ?
C3 N5 N6 121.8(5) . . ?
C3 N5 C4 105.7(5) . . ?
C29 N18 N17 115.4(5) . . ?
C28 N17 N18 134.3(5) . . ?
C28 N17 C27 104.0(5) . . ?
C27 N17 N18 121.7(5) . . ?
C16 N12 N13 133.5(6) . . ?
C17 N12 N13 120.9(5) . . ?
C17 N12 C16 105.4(5) . . ?
N4 C4 N5 109.9(5) . . ?
N4 C4 H4 125.0 . . ?
N5 C4 H4 125.0 . . ?
C18 N13 N12 116.4(6) . . ?
N3 C3 N5 109.2(5) . . ?
N3 C3 H3 125.4 . . ?
N5 C3 H3 125.4 . . ?
O1 N7 O2 123.3(6) . . ?
O1 N7 C13 120.0(6) . . ?
O2 N7 C13 116.6(6) . . ?
N6 C5 H5 120.4 . . ?
N6 C5 C6 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
N10 C16 N12 108.9(5) . . ?
N10 C16 H16 125.5 . . ?
N12 C16 H16 125.5 . . ?
N15 C28 N17 109.5(5) . . ?
N15 C28 H28 125.3 . . ?
N17 C28 H28 125.3 . . ?
C17 N11 N10 106.1(6) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.2(6) . . ?
N18 C29 H29 121.5 . . ?
N18 C29 C30 117.0(6) . . ?
C30 C29 H29 121.5 . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.8(6) . . ?
C22 C21 C20 119.9(6) . . ?
C26 C21 C20 125.8(6) . . ?
C26 C21 C22 114.3(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.5(6) . . ?
C31 C30 H30 118.8 . . ?
C20 C19 H19 118.1 . . ?
C20 C19 C18 123.7(6) . . ?
C18 C19 H19 118.1 . . ?
C12 C13 N7 117.1(6) . . ?
C12 C13 C8 124.2(6) . . ?
C8 C13 N7 118.7(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
N16 C27 N17 112.9(5) . . ?
N16 C27 H27 123.5 . . ?
N17 C27 H27 123.5 . . ?
C13 C8 C7 121.7(6) . . ?
C9 C8 C13 113.7(6) . . ?
C9 C8 C7 124.6(6) . . ?
H8A O8 H8B 109.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
N13 C18 C19 117.5(6) . . ?
N13 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.1(6) . . ?
C32 C31 H31 118.9 . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(7) . . ?
C10 C9 H9 118.5 . . ?
C6 C7 C8 126.7(7) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
O4 N14 O3 121.3(7) . . ?
O4 N14 C26 120.5(7) . . ?
O3 N14 C26 118.1(6) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(7) . . ?
C23 C22 H22 118.8 . . ?
C37 C32 C31 118.9(6) . . ?
C33 C32 C31 127.0(6) . . ?
C33 C32 C37 114.1(7) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(8) . . ?
C11 C10 H10 119.3 . . ?
C21 C26 N14 119.4(6) . . ?
C25 C26 C21 123.6(7) . . ?
C25 C26 N14 116.8(7) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 C32 122.2(8) . . ?
C36 C37 H37 118.9 . . ?
C24 C23 C22 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(7) . . ?
N12 C17 H17 124.5 . . ?
N11 C17 N12 111.1(6) . . ?
N11 C17 H17 124.5 . . ?
C32 C33 N19 120.2(6) . . ?
C32 C33 C34 125.0(7) . . ?
C34 C33 N19 114.7(7) . . ?
O6 N19 O5 122.2(7) . . ?
O6 N19 C33 119.0(7) . . ?
O5 N19 C33 118.7(7) . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
C24 C25 C26 119.1(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?

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
Fe1 N3 N4 C4 178.7(4) . . . . ?
Fe1 N3 C3 N5 -179.5(4) . . . . ?
Fe2 N10 C16 N12 -179.7(4) . . . . ?
Fe2 N10 N11 C17 -179.8(6) . . . . ?
Fe2 N15 N16 C27 -179.3(4) . . . . ?
Fe2 N15 C28 N17 178.5(4) . . . . ?
N3 N4 C4 N5 0.9(7) . . . . ?
N10 N11 C17 N12 0.0(10) . . . . ?
N15 N16 C27 N17 1.0(7) . . . . ?
N16 N15 C28 N17 -0.4(7) . . . . ?
N4 N3 C3 N5 -0.8(6) . . . . ?
N6 N5 C4 N4 177.7(6) . . . . ?
N6 N5 C3 N3 -177.9(5) . . . . ?
N6 C5 C6 C7 177.9(7) . . . . ?
N5 N6 C5 C6 -179.5(5) . . . . ?
N18 N17 C28 N15 -179.8(6) . . . . ?
N18 N17 C27 N16 179.4(6) . . . . ?
N18 C29 C30 C31 179.4(6) . . . . ?
N17 N18 C29 C30 -178.5(5) . . . . ?
N12 N13 C18 C19 -177.9(6) . . . . ?
O1 N7 C13 C12 -61.4(8) . . . . ?
O1 N7 C13 C8 119.5(7) . . . . ?
O2 N7 C13 C12 116.3(7) . . . . ?
O2 N7 C13 C8 -62.8(8) . . . . ?
C4 N5 C3 N3 1.3(7) . . . . ?
N13 N12 C16 N10 173.0(6) . . . . ?
N13 N12 C17 N11 -174.5(7) . . . . ?
C3 N3 N4 C4 0.0(6) . . . . ?
C3 N5 C4 N4 -1.4(7) . . . . ?
N7 C13 C8 C9 175.4(6) . . . . ?
N7 C13 C8 C7 -4.1(10) . . . . ?
C5 N6 N5 C4 -4.8(10) . . . . ?
C5 N6 N5 C3 174.1(6) . . . . ?
C5 C6 C7 C8 178.8(6) . . . . ?
C16 N10 N11 C17 -1.1(9) . . . . ?
C16 N12 N13 C18 21.6(11) . . . . ?
C16 N12 C17 N11 1.0(10) . . . . ?
O4 N14 C26 C21 -8.8(11) . . . . ?
O4 N14 C26 C25 166.2(7) . . . . ?
C28 N15 N16 C27 -0.4(7) . . . . ?
C28 N17 C27 N16 -1.2(8) . . . . ?
N11 N10 C16 N12 1.7(7) . . . . ?
C20 C21 C22 C23 -177.4(7) . . . . ?
C20 C21 C26 N14 -10.2(11) . . . . ?
C20 C21 C26 C25 175.1(7) . . . . ?
C20 C19 C18 N13 -174.3(7) . . . . ?
C29 N18 N17 C28 5.1(10) . . . . ?
C29 N18 N17 C27 -175.7(6) . . . . ?
C29 C30 C31 C32 179.8(6) . . . . ?
C12 C13 C8 C9 -3.7(10) . . . . ?
C12 C13 C8 C7 176.8(6) . . . . ?
C21 C20 C19 C18 175.6(6) . . . . ?
C21 C22 C23 C24 1.3(12) . . . . ?
C21 C26 C25 C24 3.0(12) . . . . ?
C30 C31 C32 C37 -31.7(10) . . . . ?
C30 C31 C32 C33 150.4(7) . . . . ?
C19 C20 C21 C22 -25.2(10) . . . . ?
C19 C20 C21 C26 156.2(7) . . . . ?
C13 C12 C11 C10 -0.9(11) . . . . ?
C13 C8 C9 C10 0.0(11) . . . . ?
C13 C8 C7 C6 -178.5(7) . . . . ?
C27 N17 C28 N15 0.9(7) . . . . ?
C8 C9 C10 C11 3.0(13) . . . . ?
O3 N14 C26 C21 175.2(7) . . . . ?
O3 N14 C26 C25 -9.8(11) . . . . ?
C31 C32 C37 C36 178.4(7) . . . . ?
C31 C32 C33 N19 -5.1(11) . . . . ?
C31 C32 C33 C34 178.8(7) . . . . ?
C9 C8 C7 C6 2.1(12) . . . . ?
C9 C10 C11 C12 -2.5(12) . . . . ?
C7 C8 C9 C10 179.5(7) . . . . ?
N14 C26 C25 C24 -171.7(7) . . . . ?
C22 C21 C26 N14 171.1(7) . . . . ?
C22 C21 C26 C25 -3.5(11) . . . . ?
C32 C37 C36 C35 4.8(12) . . . . ?
C32 C33 N19 O6 156.8(8) . . . . ?
C32 C33 N19 O5 -25.0(11) . . . . ?
C32 C33 C34 C35 0.4(13) . . . . ?
C26 C21 C22 C23 1.3(11) . . . . ?
C37 C32 C33 N19 176.9(6) . . . . ?
C37 C32 C33 C34 0.8(11) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C17 N12 N13 C18 -164.4(7) . . . . ?
C17 N12 C16 N10 -1.7(8) . . . . ?
C33 C32 C37 C36 -3.4(11) . . . . ?
N19 C33 C34 C35 -175.9(7) . . . . ?
C36 C35 C34 C33 0.9(12) . . . . ?
C11 C12 C13 N7 -174.9(6) . . . . ?
C11 C12 C13 C8 4.2(10) . . . . ?
C25 C24 C23 C22 -1.9(12) . . . . ?
C34 C35 C36 C37 -3.4(13) . . . . ?
C34 C33 N19 O6 -26.7(11) . . . . ?
C34 C33 N19 O5 151.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_tri_100             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O9B Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT420_tri_100             
;
PROBLEM: D-H Without Acceptor O7 --H7B . Please Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT430_tri_100             
;
PROBLEM: Short Inter D...A Contact O9A ..O9B . 2.60 Ang.
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
# end Validation Reply Form
####################################################################### 
# 
# 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_tri_250
_database_code_depnum_ccdc_archive 'CCDC 2045471'
loop_
_audit_author_name
_audit_author_address
'suzanne neville'
;UNSW
Australia
;
_audit_update_record             
;
2020-12-17 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H54 Fe3 N42 O12 Pd3, 6(H2 O)'
_chemical_formula_sum            'C78 H66 Fe3 N42 O18 Pd3'
_chemical_formula_weight         2366.44
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5134(8)
_cell_length_b                   15.8864(15)
_cell_length_c                   16.5425(15)
_cell_angle_alpha                110.227(4)
_cell_angle_beta                 107.844(3)
_cell_angle_gamma                92.631(3)
_cell_volume                     2431.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.4747
_cell_measurement_theta_min      2.3110
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.74553
_exptl_absorpt_correction_T_min  0.661035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker- v2018.1.0'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.74553
_exptl_transmission_factor_min   0.661035
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11169
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.057
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8391
_reflns_number_total             11169
_reflns_special_details          
;
 Reflection -2 -1 4, 1 -2 1 and 1 1 1 were affected by beamstop and omitted from refinement. 
 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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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         2.661
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.023
_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)+(0.1164P)²+8.7175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O9A(0.5)
3.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C16(H16), C28(H28), C20(H20), C29(H29), C12(H12),
 C30(H30), C19(H19), C6(H6), C27(H27), C24(H24), C18(H18), C31(H31), C9(H9),
 C7(H7), C22(H22), C10(H10), C37(H37), C23(H23), C35(H35), C17(H17), C36(H36),
 C11(H11), C25(H25), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.16224(3) 0.50936(2) 0.33655(2) 0.01818(13) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.000000 0.01537(14) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.0165(2) Uani 1 2 d S . P . .
Fe2 Fe 0.66139(6) 0.51044(5) 0.33701(4) 0.01781(17) Uani 1 1 d . . . . .
N21 N -0.1371(4) 0.5025(3) 0.3346(3) 0.0301(10) Uani 1 1 d . . . . .
N20 N 0.6023(5) 0.5227(3) 0.2059(3) 0.0306(10) Uani 1 1 d . . . . .
N8 N 0.4601(5) 0.5195(4) 0.3394(3) 0.0328(10) Uani 1 1 d . . . . .
N1 N 0.2055(5) 0.5079(3) 0.0043(3) 0.0280(9) Uani 1 1 d . . . . .
N2 N 0.0645(5) 0.5200(3) 0.1419(3) 0.0314(10) Uani 1 1 d . . . . .
N9 N 0.2720(5) 0.5030(4) 0.5321(3) 0.0344(11) Uani 1 1 d . . . . .
N3 N 0.0073(5) 0.6479(3) 0.0325(3) 0.0317(10) Uani 1 1 d . . . . .
N10 N 0.7161(4) 0.6595(3) 0.4095(3) 0.0332(10) Uani 1 1 d . . . . .
C39 C 0.5646(5) 0.5144(3) 0.1313(3) 0.0219(10) Uani 1 1 d . . . . .
N15 N 0.5911(5) 0.3635(3) 0.2612(3) 0.0355(10) Uani 1 1 d . . . . .
N16 N 0.4672(5) 0.3293(4) 0.1908(4) 0.0504(14) Uani 1 1 d . . . . .
C38 C 0.2302(5) 0.5041(4) 0.4608(4) 0.0270(11) Uani 1 1 d . . . . .
C15 C -0.0279(5) 0.5043(4) 0.3361(3) 0.0255(11) Uani 1 1 d . . . . .
C1 C 0.3117(5) 0.5046(3) 0.0023(3) 0.0214(10) Uani 1 1 d . . . . .
O7 O 0.3711(8) 0.6962(6) 0.2209(7) 0.127(3) Uani 1 1 d G . . . .
H7A H 0.310324 0.716753 0.247430 0.191 Uiso 1 1 d G U . . .
H7B H 0.387542 0.644275 0.226539 0.191 Uiso 1 1 d G U . . .
N4 N 0.1144(5) 0.7159(4) 0.0917(4) 0.0451(12) Uani 1 1 d . . . . .
N6 N -0.1436(6) 0.8340(4) 0.0088(4) 0.0609(17) Uani 1 1 d . . . . .
C2 C 0.0994(5) 0.5168(4) 0.2132(4) 0.0246(10) Uani 1 1 d . . . . .
C14 C 0.3535(5) 0.5157(4) 0.3371(3) 0.0250(10) Uani 1 1 d . . . . .
N5 N -0.0550(5) 0.7766(3) 0.0330(4) 0.0421(12) Uani 1 1 d . . . . .
N18 N 0.5808(6) 0.1261(4) 0.1939(4) 0.0543(15) Uani 1 1 d . . . . .
N17 N 0.5692(5) 0.2169(3) 0.2122(3) 0.0405(11) Uani 1 1 d . . . . .
N12 N 0.7248(6) 0.8053(3) 0.4499(4) 0.0524(15) Uani 1 1 d . . . . .
O1 O 0.0660(8) 1.2952(6) 0.1851(6) 0.126(3) Uani 1 1 d . . . . .
O2 O -0.0256(9) 1.2392(7) 0.2560(5) 0.125(3) Uani 1 1 d . . . . .
C4 C 0.0748(6) 0.7927(4) 0.0892(4) 0.0446(15) Uani 1 1 d . . . . .
H4 H 0.129271 0.850570 0.122022 0.054 Uiso 1 1 calc R U . . .
N13 N 0.7108(7) 0.8933(4) 0.4566(5) 0.0640(17) Uani 1 1 d . . . . .
C3 C -0.0934(6) 0.6852(4) -0.0024(4) 0.0413(14) Uani 1 1 d . . . . .
H3 H -0.178704 0.653361 -0.045295 0.050 Uiso 1 1 calc R U . . .
N7 N -0.0321(8) 1.2582(4) 0.1883(5) 0.0677(19) Uani 1 1 d . . . . .
C5 C -0.0999(7) 0.9182(4) 0.0525(4) 0.0447(15) Uani 1 1 d . . . . .
H5 H -0.013767 0.938348 0.098416 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6557(6) 0.7222(4) 0.3898(4) 0.0399(13) Uani 1 1 d . . . . .
H16 H 0.574916 0.711582 0.340430 0.048 Uiso 1 1 calc R U . . .
O4 O 0.3028(10) 0.9900(5) 0.2032(6) 0.125(3) Uani 1 1 d . . . . .
O6 O 1.1775(9) -0.0982(9) 0.3538(8) 0.194(6) Uani 1 1 d . . . . .
C28 C 0.6494(6) 0.2967(4) 0.2725(4) 0.0345(12) Uani 1 1 d . . . . .
H28 H 0.734842 0.302712 0.316080 0.041 Uiso 1 1 calc R U . . .
N11 N 0.8284(6) 0.7006(4) 0.4875(5) 0.074(2) Uani 1 1 d . . . . .
O5 O 1.0806(9) -0.0035(6) 0.2947(7) 0.129(3) Uani 1 1 d . . . . .
C20 C 0.4751(7) 1.0210(4) 0.3728(5) 0.0489(16) Uani 1 1 d . . . . .
H20 H 0.399339 0.974812 0.335703 0.059 Uiso 1 1 calc R U . . .
C29 C 0.6871(7) 0.1102(4) 0.2465(5) 0.0469(15) Uani 1 1 d . . . . .
H29 H 0.752780 0.158176 0.294382 0.056 Uiso 1 1 calc R U . . .
C12 C -0.2250(10) 1.3070(5) 0.1031(6) 0.061(2) Uani 1 1 d . . . . .
H12 H -0.184028 1.368135 0.137936 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4597(7) 1.1142(4) 0.3804(5) 0.0480(16) Uani 1 1 d . . . . .
C30 C 0.7026(7) 0.0185(5) 0.2304(5) 0.0528(17) Uani 1 1 d . . . . .
H30 H 0.633515 -0.027212 0.182519 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5848(8) 0.9978(5) 0.4132(5) 0.0544(17) Uani 1 1 d . . . . .
H19 H 0.661584 1.043649 0.447420 0.065 Uiso 1 1 calc R U . . .
C13 C -0.1584(8) 1.2361(5) 0.1171(5) 0.0536(17) Uani 1 1 d . . . . .
C6 C -0.1835(8) 0.9848(5) 0.0317(5) 0.0552(18) Uani 1 1 d . . . . .
H6 H -0.268153 0.963790 -0.015800 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4583(7) 0.2414(5) 0.1618(5) 0.0573(19) Uani 1 1 d . . . . .
H27 H 0.385269 0.200013 0.112712 0.069 Uiso 1 1 calc R U . . .
C8 C -0.2156(8) 1.1431(4) 0.0633(5) 0.0530(17) Uani 1 1 d . . . . .
O8 O 1.0944(8) 0.6791(7) 0.5556(6) 0.136(4) Uani 1 1 d G . . . .
H8A H 1.126437 0.738965 0.587729 0.204 Uiso 1 1 d G U . . .
H8B H 1.158012 0.645669 0.568333 0.204 Uiso 1 1 d G U . . .
C24 C 0.4327(11) 1.2959(6) 0.4036(8) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.423581 1.356827 0.412991 0.098 Uiso 1 1 calc R U . . .
C18 C 0.6000(7) 0.9071(5) 0.4106(5) 0.0524(17) Uani 1 1 d . . . . .
H18 H 0.527335 0.858524 0.374557 0.063 Uiso 1 1 calc R U . . .
O3 O 0.1786(10) 1.0823(7) 0.1783(7) 0.147(4) Uani 1 1 d . . . . .
C31 C 0.8101(7) -0.0077(5) 0.2795(5) 0.0504(16) Uani 1 1 d . . . . .
H31 H 0.879115 0.037691 0.327842 0.060 Uiso 1 1 calc R U . . .
C9 C -0.3424(9) 1.1288(5) 0.0001(6) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.386317 1.068582 -0.036975 0.081 Uiso 1 1 calc R U . . .
C7 C -0.1439(8) 1.0713(5) 0.0766(5) 0.0570(18) Uani 1 1 d . . . . .
H7 H -0.058566 1.089493 0.123437 0.068 Uiso 1 1 calc R U . . .
N14 N 0.2707(10) 1.0654(7) 0.2304(7) 0.113(4) Uani 1 1 d . . . . .
C22 C 0.5483(9) 1.1883(5) 0.4527(6) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.620924 1.178123 0.496269 0.084 Uiso 1 1 calc R U . . .
C32 C 0.8248(7) -0.1029(4) 0.2612(5) 0.0468(15) Uani 1 1 d . . . . .
C10 C -0.4079(12) 1.1986(7) -0.0112(7) 0.101(4) Uani 1 1 d . . . . .
H10 H -0.495638 1.185535 -0.054678 0.121 Uiso 1 1 calc R U . . .
C26 C 0.3605(8) 1.1374(5) 0.3174(6) 0.062(2) Uani 1 1 d . . . . .
C37 C 0.7096(9) -0.1720(6) 0.2215(6) 0.072(2) Uani 1 1 d . . . . .
H37 H 0.623406 -0.154843 0.210269 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5326(11) 1.2764(5) 0.4621(7) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.595134 1.324498 0.512081 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8451(10) -0.2897(6) 0.2253(7) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.850175 -0.350802 0.217244 0.090 Uiso 1 1 calc R U . . .
C17 C 0.8301(8) 0.7888(5) 0.5105(7) 0.087(3) Uani 1 1 d . . . . .
H17 H 0.895426 0.833956 0.561808 0.104 Uiso 1 1 calc R U . . .
C33 C 0.9417(10) -0.1368(5) 0.2775(6) 0.072(2) Uani 1 1 d . . . . .
N19 N 1.0740(10) -0.0759(6) 0.3137(6) 0.093(2) Uani 1 1 d . . . . .
C36 C 0.7167(12) -0.2608(6) 0.1990(8) 0.098(4) Uani 1 1 d . . . . .
H36 H 0.637132 -0.304410 0.165780 0.118 Uiso 1 1 calc R U . . .
C11 C -0.3479(11) 1.2857(6) 0.0391(7) 0.083(3) Uani 1 1 d . . . . .
H11 H -0.393629 1.332593 0.028939 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3449(10) 1.2284(6) 0.3311(8) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.273056 1.241497 0.289381 0.105 Uiso 1 1 calc R U . . .
C34 C 0.9547(11) -0.2287(7) 0.2607(8) 0.092(3) Uani 1 1 d . . . . .
H34 H 1.040811 -0.245683 0.274702 0.110 Uiso 1 1 calc R U . . .
O9B O 1.000000 1.000000 0.500000 0.246(12) Uani 1 2 d S . P . .
O9A O 1.1261(19) 0.8284(18) 0.5007(15) 0.195(11) Uani 0.5 1 d . . 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
Pd1 C38 1.991(5) . ?
Pd1 C15 1.995(5) . ?
Pd1 C2 1.991(5) . ?
Pd1 C14 2.006(5) . ?
Pd2 C39 1.992(5) 2_665 ?
Pd2 C39 1.992(5) . ?
Pd2 C1 1.996(5) 2_665 ?
Pd2 C1 1.996(5) . ?
Fe1 N1 2.137(4) . ?
Fe1 N1 2.136(4) 2_565 ?
Fe1 N2 2.135(4) . ?
Fe1 N2 2.135(4) 2_565 ?
Fe1 N3 2.213(4) . ?
Fe1 N3 2.213(4) 2_565 ?
Fe2 N21 2.140(4) 1_655 ?
Fe2 N20 2.146(4) . ?
Fe2 N8 2.139(4) . ?
Fe2 N9 2.151(5) 2_666 ?
Fe2 N10 2.205(5) . ?
Fe2 N15 2.195(5) . ?
N21 C15 1.139(8) . ?
N20 C39 1.131(7) . ?
N8 C14 1.107(7) . ?
N1 C1 1.130(7) . ?
N2 C2 1.143(7) . ?
N9 C38 1.133(8) . ?
N3 N4 1.369(7) . ?
N3 C3 1.314(7) . ?
N10 C16 1.288(7) . ?
N10 N11 1.378(7) . ?
N15 N16 1.384(7) . ?
N15 C28 1.289(7) . ?
N16 C27 1.298(9) . ?
O7 H7A 0.8933 . ?
O7 H7B 0.8808 . ?
N4 C4 1.316(8) . ?
N6 N5 1.401(7) . ?
N6 C5 1.263(8) . ?
N5 C4 1.348(8) . ?
N5 C3 1.352(7) . ?
N18 N17 1.387(7) . ?
N18 C29 1.286(9) . ?
N17 C28 1.351(7) . ?
N17 C27 1.370(8) . ?
N12 N13 1.383(8) . ?
N12 C16 1.349(8) . ?
N12 C17 1.352(10) . ?
O1 N7 1.188(9) . ?
O2 N7 1.242(9) . ?
C4 H4 0.9400 . ?
N13 C18 1.257(9) . ?
C3 H3 0.9400 . ?
N7 C13 1.409(11) . ?
C5 H5 0.9400 . ?
C5 C6 1.470(9) . ?
C16 H16 0.9400 . ?
O4 N14 1.229(12) . ?
O6 N19 1.228(11) . ?
C28 H28 0.9400 . ?
N11 C17 1.316(10) . ?
O5 N19 1.297(11) . ?
C20 H20 0.9400 . ?
C20 C21 1.463(9) . ?
C20 C19 1.285(10) . ?
C29 H29 0.9400 . ?
C29 C30 1.414(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.403(10) . ?
C12 C11 1.334(12) . ?
C21 C22 1.389(10) . ?
C21 C26 1.395(11) . ?
C30 H30 0.9400 . ?
C30 C31 1.350(10) . ?
C19 H19 0.9400 . ?
C19 C18 1.444(10) . ?
C13 C8 1.421(9) . ?
C6 H6 0.9400 . ?
C6 C7 1.291(9) . ?
C27 H27 0.9400 . ?
C8 C9 1.370(11) . ?
C8 C7 1.437(9) . ?
O8 H8A 0.9010 . ?
O8 H8B 0.8930 . ?
C24 H24 0.9400 . ?
C24 C23 1.323(14) . ?
C24 C25 1.335(14) . ?
C18 H18 0.9400 . ?
O3 N14 1.194(11) . ?
C31 H31 0.9400 . ?
C31 C32 1.462(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.369(10) . ?
C7 H7 0.9400 . ?
N14 C26 1.483(12) . ?
C22 H22 0.9400 . ?
C22 C23 1.377(11) . ?
C32 C37 1.413(10) . ?
C32 C33 1.354(11) . ?
C10 H10 0.9400 . ?
C10 C11 1.344(13) . ?
C26 C25 1.409(10) . ?
C37 H37 0.9400 . ?
C37 C36 1.341(11) . ?
C23 H23 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.434(14) . ?
C35 C34 1.304(13) . ?
C17 H17 0.9400 . ?
C33 N19 1.481(12) . ?
C33 C34 1.410(12) . ?
C36 H36 0.9400 . ?
C11 H11 0.9400 . ?
C25 H25 0.9400 . ?
C34 H34 0.9400 . ?

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 C15 91.8(2) . . ?
C38 Pd1 C14 88.4(2) . . ?
C15 Pd1 C14 179.4(2) . . ?
C2 Pd1 C38 178.33(19) . . ?
C2 Pd1 C15 89.62(19) . . ?
C2 Pd1 C14 90.17(19) . . ?
C39 Pd2 C39 180.0 2_665 . ?
C39 Pd2 C1 90.37(19) 2_665 . ?
C39 Pd2 C1 89.63(19) 2_665 2_665 ?
C39 Pd2 C1 89.62(19) . . ?
C39 Pd2 C1 90.37(19) . 2_665 ?
C1 Pd2 C1 180.0 . 2_665 ?
N1 Fe1 N1 180.0 2_565 . ?
N1 Fe1 N3 92.07(17) 2_565 2_565 ?
N1 Fe1 N3 92.07(17) . . ?
N1 Fe1 N3 87.93(17) . 2_565 ?
N1 Fe1 N3 87.93(17) 2_565 . ?
N2 Fe1 N1 89.46(17) . 2_565 ?
N2 Fe1 N1 90.54(17) . . ?
N2 Fe1 N1 90.54(17) 2_565 2_565 ?
N2 Fe1 N1 89.46(17) 2_565 . ?
N2 Fe1 N2 180.0 2_565 . ?
N2 Fe1 N3 91.78(18) . . ?
N2 Fe1 N3 88.22(18) . 2_565 ?
N2 Fe1 N3 91.78(18) 2_565 2_565 ?
N2 Fe1 N3 88.23(18) 2_565 . ?
N3 Fe1 N3 180.0 2_565 . ?
N21 Fe2 N20 89.60(17) 1_655 . ?
N21 Fe2 N9 88.21(18) 1_655 2_666 ?
N21 Fe2 N10 90.50(18) 1_655 . ?
N21 Fe2 N15 93.43(18) 1_655 . ?
N20 Fe2 N9 177.79(16) . 2_666 ?
N20 Fe2 N10 91.56(18) . . ?
N20 Fe2 N15 86.72(18) . . ?
N8 Fe2 N21 179.52(18) . 1_655 ?
N8 Fe2 N20 90.19(18) . . ?
N8 Fe2 N9 91.99(18) . 2_666 ?
N8 Fe2 N10 89.08(18) . . ?
N8 Fe2 N15 86.99(19) . . ?
N9 Fe2 N10 88.77(19) 2_666 . ?
N9 Fe2 N15 93.09(19) 2_666 . ?
N15 Fe2 N10 175.70(17) . . ?
C15 N21 Fe2 175.6(5) . 1_455 ?
C39 N20 Fe2 168.9(5) . . ?
C14 N8 Fe2 173.5(5) . . ?
C1 N1 Fe1 174.3(5) . . ?
C2 N2 Fe1 169.5(5) . . ?
C38 N9 Fe2 174.8(5) . 2_666 ?
N4 N3 Fe1 127.0(3) . . ?
C3 N3 Fe1 124.8(4) . . ?
C3 N3 N4 108.2(5) . . ?
C16 N10 Fe2 129.1(4) . . ?
C16 N10 N11 108.2(5) . . ?
N11 N10 Fe2 122.7(4) . . ?
N20 C39 Pd2 179.4(5) . . ?
N16 N15 Fe2 121.7(4) . . ?
C28 N15 Fe2 129.1(4) . . ?
C28 N15 N16 109.2(5) . . ?
C27 N16 N15 105.4(5) . . ?
N9 C38 Pd1 178.0(6) . . ?
N21 C15 Pd1 178.5(5) . . ?
N1 C1 Pd2 179.4(6) . . ?
H7A O7 H7B 109.0 . . ?
C4 N4 N3 106.4(5) . . ?
C5 N6 N5 115.4(6) . . ?
N2 C2 Pd1 178.9(5) . . ?
N8 C14 Pd1 178.4(5) . . ?
C4 N5 N6 132.7(5) . . ?
C4 N5 C3 105.7(5) . . ?
C3 N5 N6 121.5(5) . . ?
C29 N18 N17 116.4(5) . . ?
C28 N17 N18 134.3(5) . . ?
C28 N17 C27 104.5(5) . . ?
C27 N17 N18 121.2(5) . . ?
C16 N12 N13 134.2(6) . . ?
C16 N12 C17 104.9(6) . . ?
C17 N12 N13 120.8(6) . . ?
N4 C4 N5 110.4(5) . . ?
N4 C4 H4 124.8 . . ?
N5 C4 H4 124.8 . . ?
C18 N13 N12 118.7(6) . . ?
N3 C3 N5 109.2(5) . . ?
N3 C3 H3 125.4 . . ?
N5 C3 H3 125.4 . . ?
O1 N7 O2 120.1(10) . . ?
O1 N7 C13 121.7(8) . . ?
O2 N7 C13 118.2(8) . . ?
N6 C5 H5 119.9 . . ?
N6 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
N10 C16 N12 110.5(5) . . ?
N10 C16 H16 124.8 . . ?
N12 C16 H16 124.8 . . ?
N15 C28 N17 109.7(5) . . ?
N15 C28 H28 125.1 . . ?
N17 C28 H28 125.1 . . ?
C17 N11 N10 105.9(6) . . ?
C21 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C19 C20 C21 124.6(7) . . ?
N18 C29 H29 120.9 . . ?
N18 C29 C30 118.2(6) . . ?
C30 C29 H29 120.9 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(7) . . ?
C22 C21 C20 121.1(7) . . ?
C22 C21 C26 114.1(7) . . ?
C26 C21 C20 124.8(6) . . ?
C29 C30 H30 117.9 . . ?
C31 C30 C29 124.2(7) . . ?
C31 C30 H30 117.9 . . ?
C20 C19 H19 117.3 . . ?
C20 C19 C18 125.4(7) . . ?
C18 C19 H19 117.3 . . ?
N7 C13 C8 119.2(7) . . ?
C12 C13 N7 118.7(7) . . ?
C12 C13 C8 122.1(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(7) . . ?
C7 C6 H6 119.0 . . ?
N16 C27 N17 111.1(6) . . ?
N16 C27 H27 124.4 . . ?
N17 C27 H27 124.4 . . ?
C13 C8 C7 121.3(7) . . ?
C9 C8 C13 114.6(7) . . ?
C9 C8 C7 124.0(7) . . ?
H8A O8 H8B 111.2 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(8) . . ?
C25 C24 H24 120.3 . . ?
N13 C18 C19 119.8(7) . . ?
N13 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C30 C31 H31 118.3 . . ?
C30 C31 C32 123.4(7) . . ?
C32 C31 H31 118.3 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.6(9) . . ?
C10 C9 H9 118.7 . . ?
C6 C7 C8 127.4(8) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
O4 N14 C26 119.9(9) . . ?
O3 N14 O4 117.5(11) . . ?
O3 N14 C26 121.5(10) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.2 . . ?
C37 C32 C31 120.8(7) . . ?
C33 C32 C31 127.3(6) . . ?
C33 C32 C37 112.0(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10 119.7 . . ?
C21 C26 N14 120.0(7) . . ?
C21 C26 C25 122.4(8) . . ?
C25 C26 N14 117.6(8) . . ?
C32 C37 H37 118.3 . . ?
C36 C37 C32 123.4(9) . . ?
C36 C37 H37 118.3 . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.1(9) . . ?
N12 C17 H17 124.8 . . ?
N11 C17 N12 110.5(6) . . ?
N11 C17 H17 124.8 . . ?
C32 C33 N19 120.2(7) . . ?
C32 C33 C34 126.8(9) . . ?
C34 C33 N19 112.9(9) . . ?
O6 N19 O5 120.6(11) . . ?
O6 N19 C33 120.0(11) . . ?
O5 N19 C33 119.1(9) . . ?
C37 C36 C35 120.4(10) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C24 C25 C26 119.6(9) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C35 C34 C33 118.8(10) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 N4 C4 179.4(4) . . . . ?
Fe1 N3 C3 N5 179.2(4) . . . . ?
Fe2 N10 C16 N12 -177.8(4) . . . . ?
Fe2 N10 N11 C17 179.0(6) . . . . ?
Fe2 N15 N16 C27 -179.9(5) . . . . ?
Fe2 N15 C28 N17 178.6(4) . . . . ?
N3 N4 C4 N5 2.0(7) . . . . ?
N10 N11 C17 N12 -0.7(12) . . . . ?
N15 N16 C27 N17 1.8(8) . . . . ?
N16 N15 C28 N17 -0.3(7) . . . . ?
N4 N3 C3 N5 -0.3(7) . . . . ?
N6 N5 C4 N4 178.4(7) . . . . ?
N6 N5 C3 N3 -179.0(6) . . . . ?
N6 C5 C6 C7 178.0(8) . . . . ?
N5 N6 C5 C6 179.0(6) . . . . ?
N18 N17 C28 N15 179.8(6) . . . . ?
N18 N17 C27 N16 179.3(6) . . . . ?
N18 C29 C30 C31 178.9(7) . . . . ?
N17 N18 C29 C30 179.8(6) . . . . ?
N12 N13 C18 C19 -177.3(7) . . . . ?
O1 N7 C13 C12 -68.0(11) . . . . ?
O1 N7 C13 C8 113.4(10) . . . . ?
O2 N7 C13 C12 111.0(9) . . . . ?
O2 N7 C13 C8 -67.6(10) . . . . ?
C4 N5 C3 N3 1.5(7) . . . . ?
N13 N12 C16 N10 174.7(7) . . . . ?
N13 N12 C17 N11 -175.7(8) . . . . ?
C3 N3 N4 C4 -1.0(7) . . . . ?
C3 N5 C4 N4 -2.2(8) . . . . ?
N7 C13 C8 C9 175.8(7) . . . . ?
N7 C13 C8 C7 -3.5(11) . . . . ?
C5 N6 N5 C4 -6.6(12) . . . . ?
C5 N6 N5 C3 174.0(7) . . . . ?
C5 C6 C7 C8 -179.9(7) . . . . ?
C16 N10 N11 C17 -0.7(10) . . . . ?
C16 N12 N13 C18 16.6(13) . . . . ?
C16 N12 C17 N11 1.7(11) . . . . ?
O4 N14 C26 C21 -17.6(16) . . . . ?
O4 N14 C26 C25 159.8(10) . . . . ?
C28 N15 N16 C27 -0.9(7) . . . . ?
C28 N17 C27 N16 -2.0(8) . . . . ?
N11 N10 C16 N12 1.9(8) . . . . ?
C20 C21 C22 C23 -178.0(8) . . . . ?
C20 C21 C26 N14 -6.9(12) . . . . ?
C20 C21 C26 C25 175.8(8) . . . . ?
C20 C19 C18 N13 -176.5(8) . . . . ?
C29 N18 N17 C28 3.5(11) . . . . ?
C29 N18 N17 C27 -178.3(7) . . . . ?
C29 C30 C31 C32 -179.4(7) . . . . ?
C12 C13 C8 C9 -2.8(11) . . . . ?
C12 C13 C8 C7 178.0(7) . . . . ?
C21 C20 C19 C18 176.5(7) . . . . ?
C21 C22 C23 C24 0.2(15) . . . . ?
C21 C26 C25 C24 4.4(14) . . . . ?
C30 C31 C32 C37 -28.1(11) . . . . ?
C30 C31 C32 C33 151.4(8) . . . . ?
C19 C20 C21 C22 -19.8(11) . . . . ?
C19 C20 C21 C26 158.8(8) . . . . ?
C13 C12 C11 C10 0.1(15) . . . . ?
C13 C8 C9 C10 1.0(13) . . . . ?
C13 C8 C7 C6 -178.8(8) . . . . ?
C27 N17 C28 N15 1.4(7) . . . . ?
C8 C9 C10 C11 1.2(17) . . . . ?
O3 N14 C26 C21 174.5(11) . . . . ?
O3 N14 C26 C25 -8.1(17) . . . . ?
C31 C32 C37 C36 176.6(9) . . . . ?
C31 C32 C33 N19 -3.2(13) . . . . ?
C31 C32 C33 C34 179.1(9) . . . . ?
C9 C8 C7 C6 1.9(14) . . . . ?
C9 C10 C11 C12 -1.8(17) . . . . ?
C7 C8 C9 C10 -179.7(9) . . . . ?
N14 C26 C25 C24 -173.0(10) . . . . ?
C22 C21 C26 N14 171.8(8) . . . . ?
C22 C21 C26 C25 -5.5(12) . . . . ?
C32 C37 C36 C35 8.0(16) . . . . ?
C32 C33 N19 O6 158.1(10) . . . . ?
C32 C33 N19 O5 -28.5(14) . . . . ?
C32 C33 C34 C35 0.4(17) . . . . ?
C26 C21 C22 C23 3.3(12) . . . . ?
C37 C32 C33 N19 176.2(8) . . . . ?
C37 C32 C33 C34 -1.4(13) . . . . ?
C23 C24 C25 C26 -0.6(15) . . . . ?
C17 N12 N13 C18 -166.9(9) . . . . ?
C17 N12 C16 N10 -2.2(9) . . . . ?
C33 C32 C37 C36 -3.0(13) . . . . ?
N19 C33 C34 C35 -177.4(10) . . . . ?
C36 C35 C34 C33 4.5(16) . . . . ?
C11 C12 C13 N7 -176.3(8) . . . . ?
C11 C12 C13 C8 2.3(12) . . . . ?
C25 C24 C23 C22 -1.6(16) . . . . ?
C34 C35 C36 C37 -8.7(17) . . . . ?
C34 C33 N19 O6 -23.9(14) . . . . ?
C34 C33 N19 O5 149.4(10) . . . . ?

_olex2_exptl_crystal_mounting_method MitiGen
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT415_tri_250             
;
PROBLEM: Short Inter D-H..H-X H8B ..H28 . 1.76 Ang.
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT973_tri_250             
;
PROBLEM: Check Calcd Positive Resid. Density on Pd2 2.88 eA-3
RESPONSE: Satellite peak from the  heavy metal 

;
_vrf_PLAT306_tri_250             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O9B Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
_vrf_PLAT420_tri_250             
;
PROBLEM: D-H Without Acceptor O7 --H7A . Please Check
RESPONSE: Hydrogen atoms were not included on disordered water molecules
;
# end Validation Reply Form
