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

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

data_aml1p39_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1561152'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 N6 O4 Pd2, 2(C2 H3 O2), C2 H3 N'
_chemical_formula_sum            'C48 H69 N7 O8 Pd2'
_chemical_formula_weight         1084.90

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.293(6)
_cell_length_b                   9.5059(14)
_cell_length_c                   34.347(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.823(2)
_cell_angle_gamma                90
_cell_volume                     11057(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             4496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.20
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.494543
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33088
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12753
_reflns_number_gt                4691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 A considerable amount of electron density attibutable to partially 
 disordered CH3CN solvent molecules was removed with the SQUEEZE
 option of PLATON
 (Spek, A. L. (2009) Acta Cryst. D65, 148-155. PLATON,
 A Multipurpose Crystallographic Tool, Utrecht University,
 Utrecht, THe Netherlands.)
 Those solvent molecules are, however, included in the reported
 chemical formula and derived values
 (e.g. formula weight, F(000), etc).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1534P)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_number_reflns         12753
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.3075
_refine_ls_wR_factor_gt          0.2415
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.51830(2) 0.25465(8) 0.40698(3) 0.0694(3) Uani 1 1 d . . . . .
O1 O 0.5607(2) 0.3739(8) 0.4024(3) 0.098(2) Uani 1 1 d . . . . .
N1 N 0.5505(2) 0.0674(9) 0.4168(3) 0.085(3) Uani 1 1 d . . . . .
C1 C 0.5599(3) 0.0177(13) 0.3806(4) 0.092(3) Uani 1 1 d . . . . .
H1A H 0.5733 0.0952 0.3736 0.110 Uiso 1 1 calc R U . . .
H1B H 0.5788 -0.0616 0.3921 0.110 Uiso 1 1 calc R U . . .
N2 N 0.4809(2) 0.1376(9) 0.4200(3) 0.073(2) Uani 1 1 d . . . . .
Pd2 Pd 0.30212(2) 0.04768(9) 0.16547(3) 0.0900(4) Uani 1 1 d . . . . .
C2 C 0.5876(3) 0.0932(13) 0.4561(4) 0.104(4) Uani 1 1 d . . . . .
H2A H 0.6039 0.0081 0.4637 0.156 Uiso 1 1 calc R U . . .
H2B H 0.5823 0.1185 0.4805 0.156 Uiso 1 1 calc R U . . .
H2C H 0.6016 0.1705 0.4505 0.156 Uiso 1 1 calc R U . . .
O2 O 0.5290(5) 0.3980(14) 0.3317(5) 0.190(6) Uani 1 1 d . . . . .
N3 N 0.4893(2) 0.4292(8) 0.4154(3) 0.071(2) Uani 1 1 d . . . . .
C3 C 0.5278(4) -0.0462(11) 0.4259(4) 0.091(3) Uani 1 1 d . . . . .
H3A H 0.5462 -0.1182 0.4457 0.109 Uiso 1 1 calc R U . . .
H3B H 0.5092 -0.0926 0.3981 0.109 Uiso 1 1 calc R U . . .
N4 N 0.2647(2) 0.2052(10) 0.1663(4) 0.093(3) Uani 1 1 d . . . . .
C4 C 0.5050(3) 0.0203(11) 0.4476(4) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.4878 -0.0510 0.4509 0.097 Uiso 1 1 calc R U . . .
H4B H 0.5237 0.0555 0.4772 0.097 Uiso 1 1 calc R U . . .
N5 N 0.3036(3) -0.0194(10) 0.2210(4) 0.105(3) Uani 1 1 d . . . . .
C5 C 0.4469(3) 0.0876(11) 0.3794(3) 0.084(3) Uani 1 1 d . . . . .
H5A H 0.4331 0.1683 0.3608 0.126 Uiso 1 1 calc R U . . .
H5B H 0.4287 0.0360 0.3870 0.126 Uiso 1 1 calc R U . . .
H5C H 0.4561 0.0253 0.3635 0.126 Uiso 1 1 calc R U . . .
N6 N 0.3277(3) -0.1492(10) 0.1661(4) 0.110(3) Uani 1 1 d . . . . .
C6 C 0.4683(3) 0.2337(10) 0.4462(4) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.4455 0.1926 0.4482 0.092 Uiso 1 1 calc R U . . .
H6B H 0.4903 0.2449 0.4764 0.092 Uiso 1 1 calc R U . . .
C7 C 0.4572(3) 0.3744(11) 0.4238(4) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.4327 0.3651 0.3956 0.094 Uiso 1 1 calc R U . . .
H7B H 0.4522 0.4414 0.4427 0.094 Uiso 1 1 calc R U . . .
C8 C 0.5204(3) 0.4928(11) 0.4568(4) 0.086(3) Uani 1 1 d . . . . .
H8A H 0.5434 0.5176 0.4528 0.128 Uiso 1 1 calc R U . . .
H8B H 0.5283 0.4249 0.4809 0.128 Uiso 1 1 calc R U . . .
H8C H 0.5100 0.5777 0.4639 0.128 Uiso 1 1 calc R U . . .
C9 C 0.4748(3) 0.5476(10) 0.3822(3) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.4738 0.6341 0.3977 0.092 Uiso 1 1 calc R U . . .
H9B H 0.4949 0.5634 0.3721 0.092 Uiso 1 1 calc R U . . .
C11 C 0.42909(17) 0.4690(7) 0.3025(3) 0.150(6) Uani 1 1 d G . . . .
H11 H 0.4510 0.4407 0.2985 0.179 Uiso 1 1 calc R U . . .
C10 C 0.4353(2) 0.5317(8) 0.3418(2) 0.101(4) Uani 1 1 d G . . . .
C19 C 0.4032(3) 0.5731(7) 0.3477(2) 0.166(8) Uani 1 1 d G . . . .
H19 H 0.4075 0.6160 0.3745 0.200 Uiso 1 1 calc R U . . .
C18 C 0.3650(3) 0.5519(7) 0.3143(2) 0.129(4) Uani 1 1 d G . . . .
H18 H 0.3431 0.5802 0.3183 0.155 Uiso 1 1 calc R U . . .
C17 C 0.35882(18) 0.4892(5) 0.2750(2) 0.129(4) Uani 1 1 d G . . . .
C12 C 0.39086(17) 0.4478(5) 0.2691(2) 0.152(5) Uani 1 1 d G . . . .
C13 C 0.3847(2) 0.3851(7) 0.2298(2) 0.152(5) Uani 1 1 d G . . . .
H13 H 0.4066 0.3568 0.2258 0.183 Uiso 1 1 calc R U . . .
C14 C 0.3465(2) 0.3639(7) 0.1964(2) 0.117(5) Uani 1 1 d G . . . .
H14 H 0.3422 0.3211 0.1696 0.140 Uiso 1 1 calc R U . . .
C15 C 0.31441(19) 0.4053(7) 0.2023(2) 0.083(3) Uani 1 1 d G . . . .
C16 C 0.32059(17) 0.4680(7) 0.2416(2) 0.133(5) Uani 1 1 d G . . . .
H16 H 0.2987 0.4963 0.2456 0.160 Uiso 1 1 calc R U . . .
C20 C 0.2750(3) 0.3536(11) 0.1628(4) 0.090(3) Uani 1 1 d . . . . .
H20A H 0.2533 0.4149 0.1606 0.108 Uiso 1 1 calc R U . . .
H20B H 0.2771 0.3647 0.1353 0.108 Uiso 1 1 calc R U . . .
C21 C 0.2261(3) 0.1754(15) 0.1268(5) 0.131(5) Uani 1 1 d . . . . .
H21A H 0.2285 0.1922 0.1000 0.197 Uiso 1 1 calc R U . . .
H21B H 0.2057 0.2374 0.1270 0.197 Uiso 1 1 calc R U . . .
H21C H 0.2187 0.0771 0.1275 0.197 Uiso 1 1 calc R U . . .
C22 C 0.2607(4) 0.1839(13) 0.2065(5) 0.109(4) Uani 1 1 d . . . . .
H22A H 0.2342 0.2158 0.2012 0.131 Uiso 1 1 calc R U . . .
H22B H 0.2806 0.2418 0.2306 0.131 Uiso 1 1 calc R U . . .
C23 C 0.2662(4) 0.0294(13) 0.2207(6) 0.132(6) Uani 1 1 d . . . . .
H23A H 0.2683 0.0198 0.2504 0.159 Uiso 1 1 calc R U . . .
H23B H 0.2435 -0.0274 0.1997 0.159 Uiso 1 1 calc R U . . .
C24 C 0.3383(4) 0.0362(14) 0.2599(5) 0.112(4) Uani 1 1 d . . . . .
H24A H 0.3625 0.0084 0.2587 0.169 Uiso 1 1 calc R U . . .
H24B H 0.3388 -0.0018 0.2867 0.169 Uiso 1 1 calc R U . . .
H24C H 0.3368 0.1391 0.2602 0.169 Uiso 1 1 calc R U . . .
C25 C 0.3048(4) -0.1775(12) 0.2210(6) 0.125(5) Uani 1 1 d . . . . .
H25A H 0.3115 -0.2145 0.2506 0.150 Uiso 1 1 calc R U . . .
H25B H 0.2788 -0.2159 0.1996 0.150 Uiso 1 1 calc R U . . .
C26 C 0.3358(4) -0.2179(11) 0.2083(6) 0.116(5) Uani 1 1 d . . . . .
H26A H 0.3621 -0.1886 0.2317 0.139 Uiso 1 1 calc R U . . .
H26B H 0.3360 -0.3213 0.2051 0.139 Uiso 1 1 calc R U . . .
C27 C 0.2937(4) -0.2189(14) 0.1263(6) 0.153(7) Uani 1 1 d . . . . .
H27A H 0.2903 -0.1725 0.0992 0.229 Uiso 1 1 calc R U . . .
H27B H 0.2693 -0.2103 0.1287 0.229 Uiso 1 1 calc R U . . .
H27C H 0.2997 -0.3187 0.1253 0.229 Uiso 1 1 calc R U . . .
C28 C 0.3632(3) -0.1533(12) 0.1586(4) 0.099(4) Uani 1 1 d . . . . .
H28A H 0.3670 -0.2508 0.1511 0.119 Uiso 1 1 calc R U . . .
H28B H 0.3583 -0.0929 0.1330 0.119 Uiso 1 1 calc R U . . .
C29 C 0.3994(4) -0.1065(14) 0.1965(4) 0.090(3) Uani 1 1 d . . . . .
C30 C 0.4273(5) -0.1951(16) 0.2273(5) 0.112(4) Uani 1 1 d . . . . .
H30 H 0.4238 -0.2938 0.2231 0.134 Uiso 1 1 calc R U . . .
C31 C 0.4617(4) -0.1429(13) 0.2655(5) 0.091(4) Uani 1 1 d . . . . .
C32 C 0.4895(5) -0.2335(15) 0.2960(6) 0.117(5) Uani 1 1 d . . . . .
H32 H 0.4871 -0.3325 0.2918 0.141 Uiso 1 1 calc R U . . .
C33 C 0.5209(4) -0.1756(18) 0.3326(6) 0.117(5) Uani 1 1 d . . . . .
H33 H 0.5397 -0.2372 0.3538 0.140 Uiso 1 1 calc R U . . .
C35 C 0.5262(4) -0.0274(16) 0.3398(5) 0.090(3) Uani 1 1 d . . . . .
C36 C 0.5016(5) 0.0572(16) 0.3116(6) 0.111(4) Uani 1 1 d . . . . .
H36 H 0.5059 0.1555 0.3165 0.134 Uiso 1 1 calc R U . . .
C37 C 0.4652(4) 0.0058(12) 0.2697(5) 0.097(4) Uani 1 1 d . . . . .
C38 C 0.4397(6) 0.0979(15) 0.2410(6) 0.127(5) Uani 1 1 d . . . . .
H38 H 0.4436 0.1965 0.2454 0.152 Uiso 1 1 calc R U . . .
C39 C 0.4081(5) 0.0442(16) 0.2054(5) 0.119(5) Uani 1 1 d . . . . .
H39 H 0.3902 0.1090 0.1846 0.143 Uiso 1 1 calc R U . . .
C40 C 0.5597(7) 0.4145(18) 0.3700(8) 0.144(5) Uani 1 1 d . . . . .
C41 C 0.5964(4) 0.4892(14) 0.3720(6) 0.136(6) Uani 1 1 d . . . . .
H41A H 0.5895 0.5326 0.3434 0.204 Uiso 1 1 calc R U . . .
H41B H 0.6176 0.4203 0.3790 0.204 Uiso 1 1 calc R U . . .
H41C H 0.6055 0.5621 0.3948 0.204 Uiso 1 1 calc R U . . .
O3 O 0.2964(4) 0.1010(13) 0.1078(5) 0.169(6) Uani 1 1 d . . . . .
O1T O 0.4489(3) 0.7484(9) 0.4592(3) 0.117(3) Uani 1 1 d . . . . .
C1T C 0.4157(4) 0.7749(14) 0.4410(4) 0.090(3) Uani 1 1 d . . . . .
O2T O 0.4020(4) 0.8792(14) 0.4201(6) 0.222(8) Uani 1 1 d . . . . .
C2T C 0.3856(4) 0.6703(15) 0.4421(5) 0.134(5) Uani 1 1 d . . . . .
H2TA H 0.3969 0.5754 0.4477 0.201 Uiso 1 1 calc R U . . .
H2TB H 0.3615 0.6718 0.4137 0.201 Uiso 1 1 calc R U . . .
H2TC H 0.3792 0.6971 0.4656 0.201 Uiso 1 1 calc R U . . .
O1S O 0.2878(3) 0.1178(13) 0.3280(5) 0.156(4) Uani 1 1 d . . . . .
C1S C 0.3055(5) 0.220(2) 0.3516(7) 0.142(7) Uani 1 1 d . . . . .
O2S O 0.2903(4) 0.3189(14) 0.3637(6) 0.219(7) Uani 1 1 d . . . . .
C2S C 0.3493(4) 0.2432(15) 0.3692(6) 0.154(7) Uani 1 1 d . . . . .
H2SA H 0.3559 0.2386 0.3450 0.231 Uiso 1 1 calc R U . . .
H2SB H 0.3638 0.1701 0.3909 0.231 Uiso 1 1 calc R U . . .
H2SC H 0.3564 0.3358 0.3833 0.231 Uiso 1 1 calc R U . . .
C43 C 0.3059(5) 0.185(2) 0.0491(6) 0.191(8) Uani 1 1 d . . . . .
H43A H 0.2789 0.2137 0.0286 0.286 Uiso 1 1 calc R U . . .
H43B H 0.3131 0.1019 0.0376 0.286 Uiso 1 1 calc R U . . .
H43C H 0.3241 0.2623 0.0524 0.286 Uiso 1 1 calc R U . . .
O4 O 0.3492(6) 0.193(2) 0.1180(7) 0.254(8) Uani 1 1 d . . . . .
C42 C 0.3086(8) 0.150(2) 0.0951(8) 0.144(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.023(7) . ?
Pd1 O1 2.047(7) . ?
Pd1 N3 2.091(8) . ?
Pd1 N1 2.101(9) . ?
O1 C40 1.16(2) . ?
N1 C2 1.451(14) . ?
N1 C3 1.508(12) . ?
N1 C1 1.524(14) . ?
C1 C35 1.456(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C5 1.474(12) . ?
N2 C4 1.476(12) . ?
N2 C6 1.508(12) . ?
Pd2 O3 1.955(14) . ?
Pd2 N5 1.985(11) . ?
Pd2 N4 2.081(8) . ?
Pd2 N6 2.107(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O2 C40 1.30(2) . ?
N3 C7 1.481(11) . ?
N3 C8 1.492(12) . ?
N3 C9 1.512(12) . ?
C3 C4 1.521(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C22 1.475(16) . ?
N4 C20 1.484(14) . ?
N4 C21 1.495(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C24 1.475(16) . ?
N5 C23 1.500(14) . ?
N5 C25 1.503(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C26 1.485(17) . ?
N6 C28 1.500(14) . ?
N6 C27 1.532(16) . ?
C6 C7 1.501(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.509(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C10 C19 1.3900 . ?
C19 C18 1.3900 . ?
C19 H19 0.9500 . ?
C18 C17 1.3900 . ?
C18 H18 0.9500 . ?
C17 C12 1.3900 . ?
C17 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.563(11) . ?
C16 H16 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.492(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.459(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.385(17) . ?
C29 C39 1.471(18) . ?
C30 C31 1.445(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(17) . ?
C31 C37 1.420(16) . ?
C32 C33 1.385(19) . ?
C32 H32 0.9500 . ?
C33 C35 1.429(18) . ?
C33 H33 0.9500 . ?
C35 C36 1.272(17) . ?
C36 C37 1.544(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.339(18) . ?
C38 C39 1.357(19) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.55(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O3 C42 0.91(2) . ?
O1T C1T 1.150(12) . ?
C1T O2T 1.192(14) . ?
C1T C2T 1.538(16) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 0.9800 . ?
O1S C1S 1.24(2) . ?
C1S O2S 1.27(2) . ?
C1S C2S 1.51(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C43 C42 1.57(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O4 C42 1.44(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 O1 172.6(4) . . ?
N2 Pd1 N3 85.9(3) . . ?
O1 Pd1 N3 93.6(3) . . ?
N2 Pd1 N1 85.5(3) . . ?
O1 Pd1 N1 93.1(3) . . ?
N3 Pd1 N1 163.7(3) . . ?
C40 O1 Pd1 125.7(13) . . ?
C2 N1 C3 109.7(9) . . ?
C2 N1 C1 108.1(8) . . ?
C3 N1 C1 109.1(8) . . ?
C2 N1 Pd1 104.6(7) . . ?
C3 N1 Pd1 106.7(6) . . ?
C1 N1 Pd1 118.4(7) . . ?
C35 C1 N1 115.8(9) . . ?
C35 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C35 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C5 N2 C4 112.0(8) . . ?
C5 N2 C6 111.9(8) . . ?
C4 N2 C6 110.8(8) . . ?
C5 N2 Pd1 111.9(6) . . ?
C4 N2 Pd1 105.1(6) . . ?
C6 N2 Pd1 104.7(6) . . ?
O3 Pd2 N5 174.4(5) . . ?
O3 Pd2 N4 94.2(5) . . ?
N5 Pd2 N4 86.0(4) . . ?
O3 Pd2 N6 94.2(5) . . ?
N5 Pd2 N6 84.2(5) . . ?
N4 Pd2 N6 163.4(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 N3 C8 108.8(8) . . ?
C7 N3 C9 111.3(7) . . ?
C8 N3 C9 105.5(7) . . ?
C7 N3 Pd1 106.8(6) . . ?
C8 N3 Pd1 102.4(6) . . ?
C9 N3 Pd1 121.2(6) . . ?
N1 C3 C4 108.7(8) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C22 N4 C20 110.7(9) . . ?
C22 N4 C21 109.4(10) . . ?
C20 N4 C21 107.2(10) . . ?
C22 N4 Pd2 106.7(8) . . ?
C20 N4 Pd2 118.2(7) . . ?
C21 N4 Pd2 104.3(7) . . ?
N2 C4 C3 109.4(8) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C24 N5 C23 110.4(10) . . ?
C24 N5 C25 110.1(11) . . ?
C23 N5 C25 109.7(9) . . ?
C24 N5 Pd2 111.4(7) . . ?
C23 N5 Pd2 107.1(9) . . ?
C25 N5 Pd2 108.0(9) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 N6 C28 111.4(10) . . ?
C26 N6 C27 112.6(11) . . ?
C28 N6 C27 107.1(11) . . ?
C26 N6 Pd2 106.6(8) . . ?
C28 N6 Pd2 118.4(8) . . ?
C27 N6 Pd2 100.3(8) . . ?
C7 C6 N2 109.1(8) . . ?
C7 C6 H6A 109.9 . . ?
N2 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C6 110.6(8) . . ?
N3 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N3 118.5(7) . . ?
C10 C9 H9A 107.7 . . ?
N3 C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
N3 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C19 C10 C11 120.0 . . ?
C19 C10 C9 114.4(7) . . ?
C11 C10 C9 125.3(7) . . ?
C10 C19 C18 120.0 . . ?
C10 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C12 C17 C18 120.0 . . ?
C12 C17 C16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C11 120.0 . . ?
C17 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C20 110.1(6) . . ?
C16 C15 C20 129.4(6) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N4 C20 C15 114.5(8) . . ?
N4 C20 H20A 108.6 . . ?
C15 C20 H20A 108.6 . . ?
N4 C20 H20B 108.6 . . ?
C15 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 111.7(10) . . ?
N4 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N4 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 C22 106.8(9) . . ?
N5 C23 H23A 110.4 . . ?
C22 C23 H23A 110.4 . . ?
N5 C23 H23B 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 106.5(10) . . ?
C26 C25 H25A 110.4 . . ?
N5 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
N5 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N6 C26 C25 109.8(12) . . ?
N6 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
N6 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N6 113.3(10) . . ?
C29 C28 H28A 108.9 . . ?
N6 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
N6 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 124.7(13) . . ?
C30 C29 C39 114.4(14) . . ?
C28 C29 C39 120.8(12) . . ?
C29 C30 C31 122.5(13) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C37 122.5(15) . . ?
C32 C31 C30 121.6(14) . . ?
C37 C31 C30 115.9(12) . . ?
C33 C32 C31 118.2(14) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C35 122.8(15) . . ?
C32 C33 H33 118.6 . . ?
C35 C33 H33 118.6 . . ?
C36 C35 C33 119.8(15) . . ?
C36 C35 C1 123.6(14) . . ?
C33 C35 C1 116.6(14) . . ?
C35 C36 C37 122.4(14) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C37 C31 125.0(15) . . ?
C38 C37 C36 120.7(13) . . ?
C31 C37 C36 114.3(13) . . ?
C37 C38 C39 117.1(15) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
C38 C39 C29 125.1(15) . . ?
C38 C39 H39 117.5 . . ?
C29 C39 H39 117.5 . . ?
O1 C40 O2 123(2) . . ?
O1 C40 C41 119(2) . . ?
O2 C40 C41 118.2(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O3 Pd2 142(3) . . ?
O1T C1T O2T 125.2(13) . . ?
O1T C1T C2T 119.6(12) . . ?
O2T C1T C2T 115.2(12) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?
O1S C1S O2S 126.5(16) . . ?
O1S C1S C2S 122.9(16) . . ?
O2S C1S C2S 110.6(19) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 C42 O4 124(3) . . ?
O3 C42 C43 142(3) . . ?
O4 C42 C43 92.2(18) . . ?

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
C2 N1 C1 C35 173.9(11) . . . . ?
C3 N1 C1 C35 54.7(13) . . . . ?
Pd1 N1 C1 C35 -67.6(12) . . . . ?
C2 N1 C3 C4 83.7(11) . . . . ?
C1 N1 C3 C4 -158.1(9) . . . . ?
Pd1 N1 C3 C4 -29.0(10) . . . . ?
C5 N2 C4 C3 72.3(10) . . . . ?
C6 N2 C4 C3 -162.0(8) . . . . ?
Pd1 N2 C4 C3 -49.4(10) . . . . ?
N1 C3 C4 N2 53.5(12) . . . . ?
C5 N2 C6 C7 -74.6(10) . . . . ?
C4 N2 C6 C7 159.6(8) . . . . ?
Pd1 N2 C6 C7 46.8(9) . . . . ?
C8 N3 C7 C6 -80.3(10) . . . . ?
C9 N3 C7 C6 163.9(8) . . . . ?
Pd1 N3 C7 C6 29.5(10) . . . . ?
N2 C6 C7 N3 -52.3(11) . . . . ?
C7 N3 C9 C10 -43.3(12) . . . . ?
C8 N3 C9 C10 -161.1(9) . . . . ?
Pd1 N3 C9 C10 83.6(10) . . . . ?
C12 C11 C10 C19 0.0 . . . . ?
C12 C11 C10 C9 173.5(6) . . . . ?
N3 C9 C10 C19 85.9(9) . . . . ?
N3 C9 C10 C11 -87.9(9) . . . . ?
C11 C10 C19 C18 0.0 . . . . ?
C9 C10 C19 C18 -174.2(6) . . . . ?
C10 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C12 0.0 . . . . ?
C19 C18 C17 C16 180.0 . . . . ?
C18 C17 C12 C13 180.0 . . . . ?
C16 C17 C12 C13 0.0 . . . . ?
C18 C17 C12 C11 0.0 . . . . ?
C16 C17 C12 C11 180.0 . . . . ?
C10 C11 C12 C13 180.0 . . . . ?
C10 C11 C12 C17 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C14 180.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C20 -173.0(6) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 171.4(7) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C18 C17 C16 C15 180.0 . . . . ?
C22 N4 C20 C15 59.2(11) . . . . ?
C21 N4 C20 C15 178.4(9) . . . . ?
Pd2 N4 C20 C15 -64.2(11) . . . . ?
C14 C15 C20 N4 82.3(9) . . . . ?
C16 C15 C20 N4 -89.8(9) . . . . ?
C20 N4 C22 C23 -157.7(9) . . . . ?
C21 N4 C22 C23 84.4(12) . . . . ?
Pd2 N4 C22 C23 -27.9(11) . . . . ?
C24 N5 C23 C22 75.5(14) . . . . ?
C25 N5 C23 C22 -163.0(12) . . . . ?
Pd2 N5 C23 C22 -46.0(13) . . . . ?
N4 C22 C23 N5 49.8(15) . . . . ?
C24 N5 C25 C26 -74.3(14) . . . . ?
C23 N5 C25 C26 164.0(13) . . . . ?
Pd2 N5 C25 C26 47.6(13) . . . . ?
C28 N6 C26 C25 164.1(10) . . . . ?
C27 N6 C26 C25 -75.4(13) . . . . ?
Pd2 N6 C26 C25 33.6(12) . . . . ?
N5 C25 C26 N6 -54.0(15) . . . . ?
C26 N6 C28 C29 -49.0(14) . . . . ?
C27 N6 C28 C29 -172.6(11) . . . . ?
Pd2 N6 C28 C29 75.1(13) . . . . ?
N6 C28 C29 C30 97.6(13) . . . . ?
N6 C28 C29 C39 -80.7(14) . . . . ?
C28 C29 C30 C31 -176.9(10) . . . . ?
C39 C29 C30 C31 1.5(16) . . . . ?
C29 C30 C31 C32 -179.9(10) . . . . ?
C29 C30 C31 C37 0.1(16) . . . . ?
C37 C31 C32 C33 2.4(17) . . . . ?
C30 C31 C32 C33 -177.7(10) . . . . ?
C31 C32 C33 C35 -1.2(18) . . . . ?
C32 C33 C35 C36 -0.8(19) . . . . ?
C32 C33 C35 C1 178.0(11) . . . . ?
N1 C1 C35 C36 75.5(15) . . . . ?
N1 C1 C35 C33 -103.2(12) . . . . ?
C33 C35 C36 C37 1.5(18) . . . . ?
C1 C35 C36 C37 -177.2(10) . . . . ?
C32 C31 C37 C38 178.7(12) . . . . ?
C30 C31 C37 C38 -1.2(17) . . . . ?
C32 C31 C37 C36 -1.7(15) . . . . ?
C30 C31 C37 C36 178.3(9) . . . . ?
C35 C36 C37 C38 179.3(12) . . . . ?
C35 C36 C37 C31 -0.3(16) . . . . ?
C31 C37 C38 C39 1(2) . . . . ?
C36 C37 C38 C39 -179.0(11) . . . . ?
C37 C38 C39 C29 1(2) . . . . ?
C30 C29 C39 C38 -2.3(19) . . . . ?
C28 C29 C39 C38 176.2(13) . . . . ?
Pd1 O1 C40 O2 6(3) . . . . ?
Pd1 O1 C40 C41 -173.1(9) . . . . ?
Pd2 O3 C42 O4 16(5) . . . . ?
Pd2 O3 C42 C43 174.2(18) . . . . ?

_refine_diff_density_max         1.208
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-3



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1561153'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C248 H264 N32 O16 Pd8 Zn2'
_chemical_formula_sum            'C248 H264 N32 O16 Pd8 Zn2'
_chemical_formula_weight         4930.91

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        Pmcb
_space_group_name_Hall           '-P 2bc 2'

_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+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   26.400(6)
_cell_length_b                   27.470(6)
_cell_length_c                   27.690(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20081(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4852
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20

_exptl_crystal_description       square
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_F_000             6765
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.69873
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   'synchrotron radiation'
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49214
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.771
_diffrn_reflns_theta_max         23.623
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.700
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.700
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.700
_reflns_number_total             13031
_reflns_number_gt                4241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'M2DM bruker'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond, (brandenburg, 1996)'
_computing_publication_material  'Platon, (Spek,2009)'

_refine_special_details          
;
 ?
;
_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_number_reflns         13031
_refine_ls_number_parameters     628
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1135
_refine_ls_wR_factor_ref         0.3367
_refine_ls_wR_factor_gt          0.3016
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      1.525
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002

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 0.32454(4) 0.65855(4) 0.09444(4) 0.1719(6) Uani 1 1 d . U . . .
Pd2 Pd 0.31784(3) 0.89184(4) 0.30295(4) 0.1785(6) Uani 1 1 d D U . . .
Zn9 Zn 0.0000 0.88355(9) -0.09323(7) 0.1716(9) Uani 1 2 d S TU P . .
N24 N 0.3752(3) 0.9309(4) 0.2677(5) 0.199(5) Uani 1 1 d . U . . .
O1 O 0.2500(4) 0.6389(4) 0.0033(3) 0.199(4) Uani 1 1 d . U . . .
C36 C 0.0910(4) 0.9457(4) -0.1573(4) 0.139(3) Uani 1 1 d . U . . .
N23 N 0.3722(5) 0.8487(5) 0.3291(5) 0.192(4) Uani 1 1 d D U . . .
N11 N 0.3791(4) 0.6355(5) 0.1407(4) 0.179(4) Uani 1 1 d D U . . .
C22 C 0.3587(7) 0.5928(7) 0.1643(6) 0.242(8) Uani 1 1 d D U . . .
H22A H 0.3628 0.5652 0.1428 0.291 Uiso 1 1 calc R U . . .
H22B H 0.3788 0.5864 0.1929 0.291 Uiso 1 1 calc R U . . .
O23 O 0.2683(3) 0.6892(4) 0.0556(4) 0.209(4) Uani 1 1 d D U . . .
C99 C 0.3783(4) 0.9732(5) 0.2966(5) 0.199(5) Uani 1 1 d . U . . .
H99A H 0.3477 0.9917 0.2933 0.298 Uiso 1 1 calc R U . . .
H99B H 0.4066 0.9926 0.2864 0.298 Uiso 1 1 calc R U . . .
H99C H 0.3827 0.9640 0.3298 0.298 Uiso 1 1 calc R U . . .
C45 C 0.0397(4) 0.9591(4) -0.1667(4) 0.143(3) Uani 1 1 d . U . . .
C76 C 0.0930(4) 0.8044(5) -0.0512(5) 0.167(4) Uani 1 1 d D U . . .
C56 C 0.1320(4) 0.7710(4) -0.0333(3) 0.172(5) Uani 1 1 d DG U . . .
C18 C 0.2183(4) 0.7950(5) 0.3092(3) 0.225(9) Uani 1 1 d DG U . . .
C52 C 0.0272(4) 0.7527(7) -0.0122(6) 0.238(7) Uani 1 1 d . U . . .
H52 H 0.0488 0.7304 0.0025 0.286 Uiso 1 1 calc R U . . .
N7 N 0.0000 0.8199(4) -0.0581(4) 0.144(4) Uani 1 2 d S TU P . .
C125 C 0.4236(5) 0.6293(7) 0.1123(5) 0.205(6) Uani 1 1 d . U . . .
H12A H 0.4218 0.5983 0.0955 0.246 Uiso 1 1 calc R U . . .
H12B H 0.4529 0.6285 0.1334 0.246 Uiso 1 1 calc R U . . .
C21 C 0.3070(6) 0.5954(6) 0.1783(5) 0.212(6) Uani 1 1 d D U . . .
H21A H 0.3029 0.6167 0.2059 0.254 Uiso 1 1 calc R U . . .
H21B H 0.2943 0.5633 0.1867 0.254 Uiso 1 1 calc R U . . .
N61 N 0.0000 0.9352(5) -0.1435(4) 0.152(4) Uani 1 2 d S TU P . .
N10 N 0.2778(5) 0.6161(4) 0.1334(4) 0.179(3) Uani 1 1 d . U . . .
C31 C 0.1055(5) 0.8445(5) -0.0801(4) 0.164(4) Uani 1 1 d D U . . .
N66 N 0.2705(6) 0.8572(6) 0.3525(6) 0.238(5) Uani 1 1 d D U . . .
C49 C 0.0411(4) 0.7960(6) -0.0408(4) 0.177(5) Uani 1 1 d D U . . .
C83 C 0.4300(4) 0.6699(6) 0.0758(5) 0.205(6) Uani 1 1 d . U . . .
H83A H 0.4543 0.6615 0.0508 0.246 Uiso 1 1 calc R U . . .
H83B H 0.4397 0.7003 0.0909 0.246 Uiso 1 1 calc R U . . .
C29 C 0.4207(5) 0.8743(8) 0.3267(8) 0.273(11) Uani 1 1 d . U . . .
H29A H 0.4488 0.8515 0.3270 0.328 Uiso 1 1 calc R U . . .
H29B H 0.4244 0.8968 0.3534 0.328 Uiso 1 1 calc R U . . .
C105 C 0.3604(6) 0.8974(10) 0.1757(12) 0.420(18) Uani 1 1 d D U . . .
C81 C 0.2404(5) 0.6785(6) 0.0178(7) 0.227(9) Uani 1 1 d D U . . .
C267 C 0.3744(5) 0.8038(5) 0.3025(5) 0.207(6) Uani 1 1 d D U . . .
H26A H 0.3840 0.8104 0.2697 0.311 Uiso 1 1 calc R U . . .
H26B H 0.3417 0.7885 0.3030 0.311 Uiso 1 1 calc R U . . .
H26C H 0.3989 0.7826 0.3171 0.311 Uiso 1 1 calc R U . . .
C93 C 0.1058(4) 0.9083(5) -0.1249(4) 0.136(3) Uani 1 1 d . U . . .
C2 C 0.1701(4) 0.6909(4) -0.0301(3) 0.207(6) Uani 1 1 d DG U . . .
H2 H 0.1712 0.6592 -0.0417 0.248 Uiso 1 1 calc R U . . .
C126 C 0.2275(8) 0.8340(7) 0.3373(5) 0.325(17) Uani 1 1 d D U . . .
H128 H 0.2098 0.8264 0.3671 0.389 Uiso 1 1 calc R U . . .
H129 H 0.2078 0.8597 0.3223 0.389 Uiso 1 1 calc R U . . .
C6 C 0.3860(4) 0.6754(5) 0.1775(4) 0.189(5) Uani 1 1 d . U . . .
H6A H 0.3995 0.7038 0.1619 0.284 Uiso 1 1 calc R U . . .
H6B H 0.4090 0.6647 0.2021 0.284 Uiso 1 1 calc R U . . .
H6C H 0.3539 0.6832 0.1918 0.284 Uiso 1 1 calc R U . . .
C7 C 0.0287(3) 0.9982(4) -0.1969(4) 0.153(4) Uani 1 1 d . U . . .
H7 H 0.0509 1.0190 -0.2129 0.183 Uiso 1 1 calc R U . . .
C11 C 0.2641(6) 0.8969(7) 0.3883(5) 0.240(7) Uani 1 1 d D U . . .
H11A H 0.2967 0.9095 0.3971 0.361 Uiso 1 1 calc R U . . .
H11B H 0.2474 0.8844 0.4165 0.361 Uiso 1 1 calc R U . . .
H11C H 0.2440 0.9224 0.3744 0.361 Uiso 1 1 calc R U . . .
C84 C 0.1599(4) 0.8562(5) -0.0946(4) 0.152(4) Uani 1 1 d . U . . .
H84 H 0.1883 0.8385 -0.0853 0.183 Uiso 1 1 calc R U . . .
C34 C 0.1606(4) 0.8927(5) -0.1205(5) 0.183(5) Uani 1 1 d . U . . .
H34 H 0.1888 0.9074 -0.1343 0.219 Uiso 1 1 calc R U . . .
C9 C 0.2257(7) 0.6323(6) 0.1466(5) 0.235(7) Uani 1 1 d D U . . .
H9A H 0.2079 0.6421 0.1175 0.282 Uiso 1 1 calc R U . . .
H9B H 0.2074 0.6052 0.1607 0.282 Uiso 1 1 calc R U . . .
C25 C 0.3844 0.7699 0.0574 0.206(6) Uani 1 1 d . U . . .
N8 N 0.0770(3) 0.8792(4) -0.0996(3) 0.144(3) Uani 1 1 d D U . . .
C131 C 0.3830(5) 0.6433(5) 0.0120(5) 0.218(6) Uani 1 1 d D U . . .
H13A H 0.3515 0.6409 -0.0051 0.328 Uiso 1 1 calc R U . . .
H13B H 0.3948 0.6113 0.0203 0.328 Uiso 1 1 calc R U . . .
H13C H 0.4077 0.6592 -0.0080 0.328 Uiso 1 1 calc R U . . .
C127 C 0.2742(13) 0.5707(7) 0.0948(5) 0.44(2) Uani 1 1 d . U . . .
H131 H 0.3077 0.5599 0.0867 0.653 Uiso 1 1 calc R U . . .
H132 H 0.2572 0.5815 0.0661 0.653 Uiso 1 1 calc R U . . .
H133 H 0.2557 0.5444 0.1091 0.653 Uiso 1 1 calc R U . . .
C37 C 0.3714(6) 0.9284(11) 0.2106(6) 0.358(19) Uani 1 1 d D U . . .
H37A H 0.3486 0.9552 0.2036 0.429 Uiso 1 1 calc R U . . .
H37B H 0.4045 0.9401 0.2008 0.429 Uiso 1 1 calc R U . . .
C254 C 0.3996 0.8493 0.1214 0.194(6) Uani 1 1 d . U . . .
C253 C 0.3540 0.8244 0.1204 0.216(6) Uani 1 1 d D U . . .
C252 C 0.3487 0.7853 0.0877 0.194(5) Uani 1 1 d . U . . .
H252 H 0.3179 0.7690 0.0873 0.233 Uiso 1 1 calc R U . . .
C205 C 0.2210(6) 0.8143(5) 0.2673(4) 0.250(9) Uani 1 1 d D U . . .
H205 H 0.2206 0.8466 0.2572 0.300 Uiso 1 1 calc R U . . .
C256 C 0.3151 0.8821 0.1778 0.355(16) Uani 1 1 d D U . . .
H256 H 0.2886 0.8931 0.1971 0.426 Uiso 1 1 calc R U . . .
C251 C 0.4270 0.7922 0.0594 0.297(11) Uani 1 1 d . U . . .
H251 H 0.4551 0.7817 0.0421 0.357 Uiso 1 1 calc R U . . .
C201 C 0.2235(5) 0.6730(4) 0.2300(3) 0.280(9) Uani 1 1 d DG U . . .
H201 H 0.2231 0.6433 0.2461 0.336 Uiso 1 1 calc R U . . .
C207 C 0.2169(5) 0.7515(5) 0.3300(3) 0.282(12) Uani 1 1 d DG U . . .
H207 H 0.2136 0.7505 0.3635 0.338 Uiso 1 1 calc R U . . .
C258 C 0.4032(4) 0.8905(4) 0.1565(4) 0.254(9) Uani 1 1 d DG U . . .
H258 H 0.4323 0.9083 0.1632 0.305 Uiso 1 1 calc R U . . .
C257 C 0.4288(5) 0.8339(5) 0.0895(5) 0.367(16) Uani 1 1 d DG U . . .
H257 H 0.4571 0.8535 0.0846 0.441 Uiso 1 1 calc R U . . .
C278 C 0.2233(3) 0.7672(4) 0.1953(3) 0.252(8) Uani 1 1 d DG U . . .
H278 H 0.2221 0.7966 0.1787 0.302 Uiso 1 1 calc R U . . .
C282 C 0.3150 0.8426 0.1416 0.303(11) Uani 1 1 d . U . . .
H282 H 0.2837 0.8296 0.1333 0.364 Uiso 1 1 calc R U . . .
C301 C 0.2199(9) 0.7084(6) 0.3065(4) 0.347(17) Uani 1 1 d D U . . .
H301 H 0.2205 0.6774 0.3201 0.417 Uiso 1 1 calc R U . . .
C26 C 0.3810(5) 0.7237(8) 0.0300(5) 0.223(6) Uani 1 1 d . U . . .
H26D H 0.4110 0.7220 0.0098 0.268 Uiso 1 1 calc R U . . .
H26E H 0.3523 0.7269 0.0083 0.268 Uiso 1 1 calc R U . . .
N38 N 0.3754(6) 0.6716(6) 0.0561(6) 0.257(9) Uani 1 1 d D U . . .
C33 C 0.3570(7) 0.8399(6) 0.3781(7) 0.245(8) Uani 1 1 d D . . . .
H33A H 0.3610 0.8693 0.3969 0.294 Uiso 1 1 calc R U . . .
H33B H 0.3784 0.8149 0.3921 0.294 Uiso 1 1 calc R U . . .
C33A C 0.4178(8) 0.9029(7) 0.2762(6) 0.236(8) Uani 1 1 d . . . . .
H33C H 0.4473 0.9239 0.2739 0.284 Uiso 1 1 calc R U . . .
H33D H 0.4205 0.8791 0.2504 0.284 Uiso 1 1 calc R U . . .
C88 C 0.3019(8) 0.8235(8) 0.3796(5) 0.256(9) Uani 1 1 d . . . . .
H88A H 0.2989 0.7911 0.3660 0.307 Uiso 1 1 calc R U . . .
H88B H 0.2904 0.8222 0.4129 0.307 Uiso 1 1 calc R U . . .
C104 C 0.13611(19) 0.9515(2) -0.23263(17) 0.176(5) Uani 1 1 d G . . . .
H104 H 0.1173 0.9252 -0.2439 0.211 Uiso 1 1 calc R U . . .
C102 C 0.12983(16) 0.9719(2) -0.18383(17) 0.167(4) Uani 1 1 d G . . . .
C109 C 0.2015(2) 1.02854(18) -0.21210(17) 0.234(9) Uani 1 1 d G . . . .
H109 H 0.2241 1.0533 -0.2043 0.281 Uiso 1 1 calc R U . . .
C108 C 0.17691(18) 0.9778(2) -0.26355(16) 0.188(5) Uani 1 1 d G . . . .
H108 H 0.1820 0.9672 -0.2951 0.225 Uiso 1 1 calc R U . . .
C112 C 0.20280(18) 1.01177(19) -0.24872(17) 0.181(6) Uani 1 1 d DG . . . .
C111 C 0.16660(18) 1.01303(19) -0.17815(17) 0.209(6) Uani 1 1 d G . . . .
H111 H 0.1659 1.0297 -0.1490 0.251 Uiso 1 1 calc R U . . .
C272 C 0.2249(5) 0.7682(3) 0.2405(2) 0.285(11) Uani 1 1 d DG U . . .
C46A C 0.2421(2) 1.0347(2) -0.27606(18) 0.207(7) Uani 1 1 d DG U . . .
O88A O 0.2615(3) 0.9269(3) 0.26735(16) 0.183(3) Uani 1 1 d G U . . .
O89B O 0.25432(19) 1.0112(3) -0.31474(17) 0.193(3) Uani 1 1 d DG U . . .
C203 C 0.2232(2) 0.7220(3) 0.1674(2) 0.224(7) Uani 1 1 d DG U . . .
H203 H 0.2212 0.7267 0.1342 0.269 Uiso 1 1 calc R U . . .
C206 C 0.2218(5) 0.7200(4) 0.2597(2) 0.287(12) Uani 1 1 d DG U . . .
C4 C 0.1657(3) 0.7872(4) -0.0007(3) 0.172(4) Uani 1 1 d DG U . . .
H4 H 0.1649 0.8194 0.0098 0.206 Uiso 1 1 calc R U . . .
C3B C 0.2025(3) 0.7544(4) 0.0175(2) 0.186(5) Uani 1 1 d DG U . . .
H3B H 0.2259 0.7657 0.0400 0.223 Uiso 1 1 calc R U . . .
C10 C 0.2257(4) 0.6730(3) 0.1809(3) 0.205(6) Uani 1 1 d DG U . . .
C63 C 0.2052(5) 0.7059(6) 0.0031(4) 0.172(5) Uani 1 1 d D U . . .
C1 C 0.1299(5) 0.7251(5) -0.0479(6) 0.192(6) Uani 1 1 d . U . . .
H1 H 0.1043 0.7144 -0.0685 0.230 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N38 1.75(2) . ?
Pd1 O23 2.017(10) . ?
Pd1 N11 2.028(11) . ?
Pd1 N10 2.013(12) . ?
Pd2 N23 1.997(10) . ?
Pd2 O88A 2.028(7) . ?
Pd2 N66 2.086(12) . ?
Pd2 N24 2.097(13) . ?
Zn9 N61 1.988(14) . ?
Zn9 N7 2.002(12) . ?
Zn9 N8 2.044(9) . ?
Zn9 N8 2.044(9) 7 ?
N24 C33A 1.38(2) . ?
N24 C99 1.412(13) . ?
N24 C37 1.59(2) . ?
O1 C81 1.187(16) . ?
C36 C93 1.419(14) . ?
C36 C45 1.427(13) . ?
C36 C102 1.454(10) . ?
N23 C33 1.434(14) . ?
N23 C267 1.438(12) . ?
N23 C29 1.46(2) . ?
N11 C125 1.425(15) . ?
N11 C22 1.447(14) . ?
N11 C6 1.507(14) . ?
C22 C21 1.421(14) . ?
O23 C81 1.315(14) . ?
C45 N61 1.393(13) . ?
C45 C7 1.392(12) . ?
C76 C31 1.401(15) . ?
C76 C49 1.418(12) . ?
C76 C56 1.467(12) . ?
C56 C1 1.328(14) . ?
C56 C4 1.342(10) . ?
C18 C205 1.278(7) . ?
C18 C207 1.328(9) . ?
C18 C126 1.346(13) . ?
C52 C52 1.44(2) 7 ?
C52 C49 1.477(17) . ?
N7 C49 1.355(12) 7 ?
N7 C49 1.355(12) . ?
C125 C83 1.516(18) . ?
C21 N10 1.567(15) . ?
N61 C45 1.393(13) 7 ?
N10 C9 1.491(17) . ?
N10 C127 1.644(18) . ?
C31 N8 1.329(10) . ?
C31 C84 1.526(16) . ?
N66 C126 1.370(14) . ?
N66 C88 1.451(19) . ?
N66 C11 1.483(18) . ?
C83 N38 1.540(16) . ?
C29 C33A 1.61(2) . ?
C105 C258 1.261(16) . ?
C105 C256 1.270(16) . ?
C105 C37 1.320(14) . ?
C81 C63 1.262(17) . ?
C93 N8 1.306(12) . ?
C93 C34 1.514(14) . ?
C2 C63 1.368(12) . ?
C2 C1 1.501(15) . ?
C126 C205 2.021(15) . ?
C7 C7 1.518(18) 7 ?
C84 C34 1.230(13) . ?
C9 C10 1.467(14) . ?
C25 C251 1.2826 . ?
C25 C252 1.3293 . ?
C25 C26 1.481(18) . ?
C131 N38 1.459(11) . ?
C37 C258 2.01(3) . ?
C254 C257 1.245(11) . ?
C254 C253 1.3852 . ?
C254 C258 1.496(13) . ?
C253 C282 1.2869 . ?
C253 C252 1.4111 . ?
C205 C272 1.471(8) . ?
C256 C282 1.4772 . ?
C251 C257 1.418(15) . ?
C201 C10 1.360(6) . ?
C201 C206 1.533(8) . ?
C207 C301 1.352(9) . ?
C278 C272 1.251(9) . ?
C278 C203 1.464(10) . ?
C301 C206 1.336(9) . ?
C26 N38 1.61(2) . ?
C33 C88 1.52(2) . ?
C104 C102 1.4725 . ?
C104 C108 1.5542 . ?
C102 C111 1.4967 . ?
C109 C112 1.1144 . ?
C109 C111 1.3830 . ?
C108 C112 1.2267 . ?
C112 C46A 1.4308 . ?
C272 C206 1.430(11) . ?
C46A O88A 1.196(13) 3_575 ?
C46A O89B 1.2922 . ?
O88A C46A 1.196(15) 3_575 ?
C203 C10 1.3959 . ?
C4 C3B 1.4191 . ?
C3B C63 1.392(16) . ?

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
N38 Pd1 O23 99.0(5) . . ?
N38 Pd1 N11 84.4(5) . . ?
O23 Pd1 N11 171.6(4) . . ?
N38 Pd1 N10 156.2(6) . . ?
O23 Pd1 N10 94.4(4) . . ?
N11 Pd1 N10 85.1(5) . . ?
N23 Pd2 O88A 170.2(4) . . ?
N23 Pd2 N66 85.5(7) . . ?
O88A Pd2 N66 95.6(5) . . ?
N23 Pd2 N24 87.3(5) . . ?
O88A Pd2 N24 93.5(4) . . ?
N66 Pd2 N24 166.5(6) . . ?
N61 Zn9 N7 164.6(5) . . ?
N61 Zn9 N8 88.9(3) . . ?
N7 Zn9 N8 89.5(3) . . ?
N61 Zn9 N8 88.9(3) . 7 ?
N7 Zn9 N8 89.5(3) . 7 ?
N8 Zn9 N8 168.0(5) . 7 ?
C33A N24 C99 108.4(11) . . ?
C33A N24 C37 101.3(12) . . ?
C99 N24 C37 127.2(16) . . ?
C33A N24 Pd2 102.9(11) . . ?
C99 N24 Pd2 101.5(9) . . ?
C37 N24 Pd2 113.3(9) . . ?
C93 C36 C45 124.3(9) . . ?
C93 C36 C102 118.9(10) . . ?
C45 C36 C102 116.7(10) . . ?
C33 N23 C267 110.4(15) . . ?
C33 N23 C29 111.8(16) . . ?
C267 N23 C29 110.7(12) . . ?
C33 N23 Pd2 104.1(9) . . ?
C267 N23 Pd2 110.6(8) . . ?
C29 N23 Pd2 109.1(11) . . ?
C125 N11 C22 117.3(15) . . ?
C125 N11 C6 111.1(12) . . ?
C22 N11 C6 109.3(12) . . ?
C125 N11 Pd1 106.0(8) . . ?
C22 N11 Pd1 106.0(9) . . ?
C6 N11 Pd1 106.6(8) . . ?
C21 C22 N11 116.1(15) . . ?
C81 O23 Pd1 138.1(10) . . ?
N61 C45 C7 119.0(10) . . ?
N61 C45 C36 120.5(10) . . ?
C7 C45 C36 120.4(10) . . ?
C31 C76 C49 118.1(12) . . ?
C31 C76 C56 121.3(11) . . ?
C49 C76 C56 120.6(12) . . ?
C1 C56 C4 123.3(11) . . ?
C1 C56 C76 117.5(11) . . ?
C4 C56 C76 119.0(11) . . ?
C205 C18 C207 140.3(9) . . ?
C205 C18 C126 100.7(11) . . ?
C207 C18 C126 118.1(11) . . ?
C52 C52 C49 104.4(6) 7 . ?
C49 N7 C49 106.5(14) 7 . ?
C49 N7 Zn9 126.5(7) 7 . ?
C49 N7 Zn9 126.5(7) . . ?
N11 C125 C83 111.8(13) . . ?
C22 C21 N10 105.9(12) . . ?
C45 N61 C45 97.6(13) . 7 ?
C45 N61 Zn9 131.2(7) . . ?
C45 N61 Zn9 131.2(7) 7 . ?
C9 N10 C21 111.6(12) . . ?
C9 N10 C127 109.4(15) . . ?
C21 N10 C127 105.6(12) . . ?
C9 N10 Pd1 121.5(9) . . ?
C21 N10 Pd1 109.5(8) . . ?
C127 N10 Pd1 97.2(9) . . ?
N8 C31 C76 131.6(12) . . ?
N8 C31 C84 105.9(12) . . ?
C76 C31 C84 122.6(10) . . ?
C126 N66 C88 109.6(17) . . ?
C126 N66 C11 116.9(16) . . ?
C88 N66 C11 100.9(15) . . ?
C126 N66 Pd2 120.5(12) . . ?
C88 N66 Pd2 106.8(11) . . ?
C11 N66 Pd2 99.9(9) . . ?
N7 C49 C76 128.6(12) . . ?
N7 C49 C52 112.4(10) . . ?
C76 C49 C52 118.7(11) . . ?
C125 C83 N38 98.9(13) . . ?
N23 C29 C33A 103.6(12) . . ?
C258 C105 C256 144(2) . . ?
C258 C105 C37 102.1(16) . . ?
C256 C105 C37 113(2) . . ?
O1 C81 C63 126.5(16) . . ?
O1 C81 O23 110.7(14) . . ?
C63 C81 O23 122.4(16) . . ?
N8 C93 C36 128.4(10) . . ?
N8 C93 C34 109.8(11) . . ?
C36 C93 C34 121.4(11) . . ?
C63 C2 C1 120.8(11) . . ?
C18 C126 N66 134(2) . . ?
C18 C126 C205 38.4(5) . . ?
N66 C126 C205 119.3(14) . . ?
C45 C7 C7 102.0(6) . 7 ?
C34 C84 C31 109.9(12) . . ?
C84 C34 C93 105.3(11) . . ?
C10 C9 N10 112.8(12) . . ?
C251 C25 C252 116.2 . . ?
C251 C25 C26 119.0(5) . . ?
C252 C25 C26 123.5(5) . . ?
C93 N8 C31 109.1(12) . . ?
C93 N8 Zn9 126.1(8) . . ?
C31 N8 Zn9 124.6(9) . . ?
C105 C37 N24 140(3) . . ?
C105 C37 C258 37.9(9) . . ?
N24 C37 C258 137.7(13) . . ?
C257 C254 C253 110.9(6) . . ?
C257 C254 C258 132.7(7) . . ?
C253 C254 C258 116.2(4) . . ?
C282 C253 C254 119.6 . . ?
C282 C253 C252 120.7 . . ?
C254 C253 C252 118.3 . . ?
C25 C252 C253 125.2 . . ?
C18 C205 C272 96.1(9) . . ?
C18 C205 C126 40.9(7) . . ?
C272 C205 C126 135.1(10) . . ?
C105 C256 C282 102.4(12) . . ?
C25 C251 C257 116.2(4) . . ?
C10 C201 C206 122.5(6) . . ?
C18 C207 C301 125.3(8) . . ?
C105 C258 C254 109.4(14) . . ?
C105 C258 C37 40.0(9) . . ?
C254 C258 C37 148.4(9) . . ?
C254 C257 C251 132.1(8) . . ?
C272 C278 C203 123.1(7) . . ?
C253 C282 C256 126.5 . . ?
C206 C301 C207 105.1(8) . . ?
C25 C26 N38 122.4(11) . . ?
C131 N38 C83 98.7(11) . . ?
C131 N38 C26 94.9(15) . . ?
C83 N38 C26 95.8(14) . . ?
C131 N38 Pd1 120.2(13) . . ?
C83 N38 Pd1 119.8(12) . . ?
C26 N38 Pd1 121.6(8) . . ?
N23 C33 C88 110.2(15) . . ?
N24 C33A C29 117.3(16) . . ?
N66 C88 C33 110.0(16) . . ?
C102 C104 C108 114.0 . . ?
C36 C102 C104 110.8(5) . . ?
C36 C102 C111 141.1(5) . . ?
C104 C102 C111 108.1 . . ?
C112 C109 C111 120.8 . . ?
C112 C108 C104 123.7 . . ?
C109 C112 C108 126.9 . . ?
C109 C112 C46A 108.8 . . ?
C108 C112 C46A 124.2 . . ?
C109 C111 C102 126.3 . . ?
C278 C272 C206 110.5(8) . . ?
C278 C272 C205 121.4(8) . . ?
C206 C272 C205 127.2(7) . . ?
O88A C46A O89B 120.1(5) 3_575 . ?
O88A C46A C112 126.3(5) 3_575 . ?
O89B C46A C112 113.5 . . ?
C46A O88A Pd2 129.4(5) 3_575 . ?
C10 C203 C278 132.5(3) . . ?
C301 C206 C272 125.8(7) . . ?
C301 C206 C201 108.8(7) . . ?
C272 C206 C201 125.3(5) . . ?
C56 C4 C3B 118.7(8) . . ?
C63 C3B C4 122.8(8) . . ?
C201 C10 C203 105.4(4) . . ?
C201 C10 C9 130.2(9) . . ?
C203 C10 C9 124.1(8) . . ?
C81 C63 C2 122.4(15) . . ?
C81 C63 C3B 121.0(13) . . ?
C2 C63 C3B 116.5(12) . . ?
C56 C1 C2 117.6(12) . . ?

_refine_diff_density_max         1.104
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-2

