# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_BUT-232
_database_code_depnum_ccdc_archive 'CCDC 2265020'
loop_
_audit_author_name
_audit_author_address
'Wei Wu'
;Beijing University of technology
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C146 H78 N8 O32 Pd0.20 Zr6'
_chemical_formula_weight         3024.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   40.1656(8)
_cell_length_b                   40.1656(8)
_cell_length_c                   24.2320(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     33855.4(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6919
_cell_measurement_theta_min      3.3620
_cell_measurement_theta_max      61.9460

_exptl_crystal_description       block
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.445
_exptl_crystal_F_000             4546
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.357
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54575
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         74.155
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             12070
_reflns_number_gt                6124
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1103P)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         12070
_refine_ls_number_parameters     340
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_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
Zr1 Zr 0.46453(2) 0.92906(2) 0.500000 0.06807(19) Uani 1 4 d S TU P . .
Zr2 Zr 0.54353(2) 1.000000 0.57265(2) 0.07672(17) Uani 1 2 d S TU P A .
Pd1 Pd 0.23670(15) 0.76330(15) 0.000000 0.142(3) Uani 0.1 4 d S TU P . .
C1 C 0.39942(11) 0.90908(10) 0.40819(16) 0.0883(11) Uani 1 1 d . U . . .
C2 C 0.36592(11) 0.87794(10) 0.37797(16) 0.0962(12) Uani 1 1 d . U . . .
C3 C 0.35090(13) 0.88722(12) 0.33315(19) 0.1252(17) Uani 1 1 d . U . . .
H3 H 0.361400 0.912761 0.322416 0.150 Uiso 1 1 calc R U . . .
C4 C 0.32021(14) 0.85855(13) 0.3041(2) 0.1330(19) Uani 1 1 d . U . . .
H4 H 0.310868 0.865097 0.273357 0.160 Uiso 1 1 calc R U . . .
C5 C 0.30321(12) 0.82053(12) 0.31988(17) 0.1102(15) Uani 1 1 d . U . . .
C6 C 0.31874(14) 0.81198(12) 0.36474(17) 0.1241(17) Uani 1 1 d . U . . .
H6 H 0.308154 0.786546 0.376048 0.149 Uiso 1 1 calc R U . . .
C7 C 0.34987(13) 0.84059(11) 0.39332(17) 0.1166(16) Uani 1 1 d . U . . .
H7 H 0.359834 0.834055 0.423387 0.140 Uiso 1 1 calc R U . . .
C8 C 0.24137(11) 0.75863(11) 0.3173(2) 0.116(2) Uani 1 2 d S TU P . .
H8 H 0.242663 0.757339 0.355499 0.139 Uiso 1 2 calc R U P . .
C9 C 0.27071(12) 0.78986(12) 0.28912(16) 0.1134(15) Uani 1 1 d . U . . .
C10 C 0.26868(13) 0.79107(13) 0.23227(17) 0.1202(16) Uani 1 1 d . U . . .
H10 H 0.287961 0.811837 0.213113 0.144 Uiso 1 1 calc R U . . .
C11 C 0.23827(11) 0.76173(11) 0.2032(2) 0.110(2) Uani 1 2 d S TU P . .
C12 C 0.23730(11) 0.76270(11) 0.1414(2) 0.1057(17) Uani 1 2 d S TU P . .
C13 C 0.23574(17) 0.7296(2) 0.1157(3) 0.109(2) Uani 0.5 1 d D U P . .
C14 C 0.2375(3) 0.6995(3) 0.1429(4) 0.137(3) Uani 0.5 1 d D U P . .
H14 H 0.240352 0.697442 0.180618 0.164 Uiso 0.5 1 calc R U P . .
C15 C 0.2343(4) 0.6739(3) 0.1036(4) 0.153(4) Uani 0.5 1 d D U P . .
H15 H 0.233747 0.650766 0.109612 0.183 Uiso 0.5 1 calc R U P . .
C16 C 0.2321(3) 0.6888(3) 0.0520(4) 0.116(2) Uani 0.5 1 d D U P . .
C17 C 0.2315(5) 0.6715(4) 0.000000 0.128(4) Uani 0.5 2 d DS TU P . .
C23 C 0.2335(2) 0.7899(2) 0.1155(3) 0.114(3) Uani 0.5 1 d D U P . .
C24 C 0.2317(4) 0.8196(3) 0.1424(3) 0.154(4) Uani 0.5 1 d D U P . .
H24 H 0.230493 0.822338 0.180332 0.185 Uiso 0.5 1 calc R U P . .
C25 C 0.2318(4) 0.8446(3) 0.1023(4) 0.175(5) Uani 0.5 1 d D U P . .
H25 H 0.233323 0.868181 0.108310 0.210 Uiso 0.5 1 calc R U P . .
C26 C 0.2292(4) 0.8271(3) 0.0513(3) 0.154(4) Uani 0.5 1 d D U P . .
C27 C 0.2280(6) 0.8434(5) 0.000000 0.164(6) Uani 0.5 2 d DS TU P . .
C31 C 0.2255(5) 0.6303(3) 0.000000 0.173(6) Uani 0.5 2 d DS TU P . .
C32 C 0.2584(5) 0.6292(3) 0.000000 0.178(8) Uani 0.5 4 d DS TU P . .
H32 H 0.282182 0.651748 0.000000 0.214 Uiso 0.25 2 calc R U P . .
C33 C 0.2562(5) 0.5959(4) 0.000000 0.265(10) Uani 0.5 2 d DS TU P . .
H33 H 0.279034 0.595333 0.000000 0.318 Uiso 0.5 2 calc R U P . .
C34 C 0.2236(5) 0.5626(5) 0.000000 0.303(11) Uani 0.5 2 d DS TU P . .
H34 H 0.223521 0.539343 0.000000 0.364 Uiso 0.5 2 calc R U P . .
C35 C 0.1905(6) 0.5637(5) 0.000000 0.317(11) Uani 0.5 2 d DS TU P . .
H35 H 0.166757 0.541121 0.000000 0.381 Uiso 0.5 2 calc R U P . .
C36 C 0.1926(5) 0.5963(3) 0.000000 0.236(10) Uani 0.5 4 d DS TU P . .
H36 H 0.169605 0.596663 0.000000 0.283 Uiso 0.25 2 calc R U P . .
C41 C 0.2203(7) 0.8751(5) 0.000000 0.223(8) Uani 0.5 2 d DS TU P . .
C42 C 0.2508(6) 0.9108(6) 0.000000 0.300(10) Uani 0.5 2 d DS TU P . .
H42 H 0.275519 0.914244 0.000000 0.359 Uiso 0.5 2 calc R U P . .
C43 C 0.2459(8) 0.9419(6) 0.000000 0.356(13) Uani 0.5 2 d DS TU P . .
H43 H 0.267165 0.966615 0.000000 0.427 Uiso 0.5 2 calc R U P . .
C44 C 0.2103(9) 0.9370(7) 0.000000 0.376(14) Uani 0.5 2 d DS TU P . .
H44 H 0.206886 0.958212 0.000000 0.451 Uiso 0.5 2 calc R U P . .
C45 C 0.1796(7) 0.9013(7) 0.000000 0.372(12) Uani 0.5 2 d DS TU P . .
H45 H 0.154899 0.897807 0.000000 0.446 Uiso 0.5 2 calc R U P . .
C46 C 0.1846(7) 0.8704(5) 0.000000 0.319(11) Uani 0.5 2 d DS TU P . .
H46 H 0.163357 0.845762 0.000000 0.383 Uiso 0.5 2 calc R U P . .
C51 C 0.500000 1.000000 0.6841(4) 0.134(4) Uani 1 4 d S TU P A .
C52 C 0.6132(3) 1.000000 0.500000 0.163(4) Uani 1 4 d S TU P A .
N1 N 0.23391(18) 0.72355(19) 0.0595(3) 0.1026(18) Uani 0.5 1 d D U P . .
N2 N 0.2334(2) 0.79488(18) 0.0599(2) 0.121(2) Uani 0.5 1 d D U P . .
O1 O 0.5234(4) 0.9711(3) 0.500000 0.081(3) Uani 0.5 2 d S TU P A 1
O1' O 0.5294(4) 0.9592(3) 0.500000 0.085(3) Uani 0.5 2 d S TU P A 2
O2 O 0.48264(5) 0.96529(10) 0.57120(17) 0.1057(13) Uani 1 2 d S TU P A .
O3 O 0.59681(11) 1.000000 0.5543(3) 0.1361(16) Uani 1 2 d S TU P . .
O4 O 0.52991(14) 1.000000 0.66007(15) 0.1175(14) Uani 1 2 d S TU P . .
O5 O 0.40986(7) 0.94294(6) 0.39612(11) 0.0981(8) Uani 1 1 d . U . . .
O6 O 0.41491(7) 0.89774(6) 0.44404(9) 0.0831(7) Uani 1 1 d . 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
Zr1 O1 2.108(14) 20 ?
Zr1 O1 2.108(14) . ?
Zr1 O2 2.136(4) 16_556 ?
Zr1 O2 2.136(4) . ?
Zr1 O6 2.211(2) 16_556 ?
Zr1 O6 2.211(2) . ?
Zr1 O6 2.211(2) 20 ?
Zr1 O6 2.211(2) 11_556 ?
Zr1 O1' 2.258(14) 20 ?
Zr1 O1' 2.258(15) . ?
Zr1 Zr2 3.4994(5) . ?
Zr1 Zr2 3.4995(5) 16_556 ?
Zr2 O1 2.040(6) . ?
Zr2 O1 2.041(6) 8_676 ?
Zr2 O2 2.125(2) . ?
Zr2 O2 2.125(2) 4_675 ?
Zr2 O3 2.185(5) . ?
Zr2 O4 2.188(4) . ?
Zr2 O5 2.245(2) 11_556 ?
Zr2 O5 2.245(2) 13_676 ?
Zr2 O1' 2.274(6) . ?
Zr2 O1' 2.274(6) 8_676 ?
Zr2 Zr2 3.4972(10) 4_675 ?
Pd1 N2 1.976(9) . ?
Pd1 N2 1.977(9) 10_665 ?
Pd1 N2 1.977(9) 19_665 ?
Pd1 N2 1.977(9) 16 ?
Pd1 N1 2.112(9) . ?
Pd1 N1 2.112(9) 16 ?
Pd1 N1 2.112(9) 19_665 ?
Pd1 N1 2.112(9) 10_665 ?
C1 O5 1.241(4) . ?
C1 O6 1.278(4) . ?
C1 C2 1.493(5) . ?
C2 C7 1.355(5) . ?
C2 C3 1.381(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.380(6) . ?
C5 C9 1.473(5) . ?
C6 C7 1.388(5) . ?
C8 C9 1.397(4) . ?
C8 C9 1.397(4) 19_665 ?
C9 C10 1.382(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.500(8) . ?
C12 C23 1.332(9) 19_665 ?
C12 C23 1.332(9) . ?
C12 C13 1.439(9) 19_665 ?
C12 C13 1.440(9) . ?
C13 N1 1.380(8) . ?
C13 C13 1.391(12) 19_665 ?
C13 C14 1.412(10) . ?
C14 C15 1.358(10) . ?
C15 C16 1.407(10) . ?
C16 N1 1.373(9) . ?
C16 C17 1.432(11) . ?
C16 C34 1.601(12) 21_565 ?
C17 C34 0.38(2) 21_565 ?
C17 C33 1.28(2) 21_565 ?
C17 C31 1.548(15) . ?
C17 C35 1.73(2) 21_565 ?
C23 C23 0.943(15) 19_665 ?
C23 N2 1.363(8) . ?
C23 C24 1.395(10) . ?
C23 N2 1.711(9) 19_665 ?
C23 C24 1.972(12) 19_665 ?
C24 C25 1.392(10) . ?
C25 C26 1.399(10) . ?
C26 N2 1.401(10) . ?
C26 C27 1.418(11) . ?
C27 C41 1.450(15) . ?
C31 C33 1.217(17) 21_565 ?
C31 C34 1.274(16) 21_565 ?
C31 C35 1.342(17) 21_565 ?
C31 C32 1.346(11) . ?
C31 C36 1.346(13) . ?
C31 C31 1.41(2) 21_565 ?
C32 C33 1.296(13) . ?
C33 C34 1.323(14) . ?
C34 C35 1.355(14) . ?
C35 C36 1.270(13) . ?
C41 C42 1.341(12) . ?
C41 C46 1.349(14) . ?
C42 C43 1.362(15) . ?
C43 C44 1.340(15) . ?
C44 C45 1.346(15) . ?
C45 C46 1.352(14) . ?
C51 O4 1.335(5) 4_675 ?
C51 O4 1.335(5) . ?
C52 O3 1.471(7) 16_556 ?
C52 O3 1.471(7) . ?
N1 N1 1.709(13) 19_665 ?
N2 N2 1.134(13) 19_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 O1 92.2(5) 20 . ?
O1 Zr1 O2 65.86(14) 20 16_556 ?
O1 Zr1 O2 65.86(14) . 16_556 ?
O1 Zr1 O2 65.86(14) 20 . ?
O1 Zr1 O2 65.86(14) . . ?
O2 Zr1 O2 107.7(2) 16_556 . ?
O1 Zr1 O6 84.1(2) 20 16_556 ?
O1 Zr1 O6 141.85(7) . 16_556 ?
O2 Zr1 O6 141.82(6) 16_556 16_556 ?
O2 Zr1 O6 78.19(10) . 16_556 ?
O1 Zr1 O6 84.1(2) 20 . ?
O1 Zr1 O6 141.85(7) . . ?
O2 Zr1 O6 78.18(10) 16_556 . ?
O2 Zr1 O6 141.82(6) . . ?
O6 Zr1 O6 75.68(12) 16_556 . ?
O1 Zr1 O6 141.85(7) 20 20 ?
O1 Zr1 O6 84.1(2) . 20 ?
O2 Zr1 O6 78.19(10) 16_556 20 ?
O2 Zr1 O6 141.81(6) . 20 ?
O6 Zr1 O6 120.94(12) 16_556 20 ?
O6 Zr1 O6 76.21(13) . 20 ?
O1 Zr1 O6 141.85(7) 20 11_556 ?
O1 Zr1 O6 84.1(2) . 11_556 ?
O2 Zr1 O6 141.81(6) 16_556 11_556 ?
O2 Zr1 O6 78.19(10) . 11_556 ?
O6 Zr1 O6 76.21(13) 16_556 11_556 ?
O6 Zr1 O6 120.95(12) . 11_556 ?
O6 Zr1 O6 75.67(12) 20 11_556 ?
O1 Zr1 O1' 16.2(3) 20 20 ?
O1 Zr1 O1' 108.4(3) . 20 ?
O2 Zr1 O1' 74.09(14) 16_556 20 ?
O2 Zr1 O1' 74.09(14) . 20 ?
O6 Zr1 O1' 71.50(19) 16_556 20 ?
O6 Zr1 O1' 71.50(19) . 20 ?
O6 Zr1 O1' 140.85(8) 20 20 ?
O6 Zr1 O1' 140.85(8) 11_556 20 ?
O2 Zr1 O1' 74.09(14) 16_556 . ?
O2 Zr1 O1' 74.09(14) . . ?
O6 Zr1 O1' 140.85(8) 16_556 . ?
O6 Zr1 O1' 140.85(8) . . ?
O6 Zr1 O1' 71.50(19) 20 . ?
O6 Zr1 O1' 71.50(19) 11_556 . ?
O1' Zr1 O1' 124.6(5) 20 . ?
O1 Zr1 Zr2 82.6(2) 20 . ?
O1 Zr1 Zr2 31.90(8) . . ?
O2 Zr1 Zr2 89.45(10) 16_556 . ?
O2 Zr1 Zr2 34.70(5) . . ?
O6 Zr1 Zr2 110.32(6) 16_556 . ?
O6 Zr1 Zr2 164.68(6) . . ?
O6 Zr1 Zr2 110.35(6) 20 . ?
O6 Zr1 Zr2 74.37(6) 11_556 . ?
O1' Zr1 Zr2 96.6(2) 20 . ?
O1' Zr1 Zr2 39.63(15) . . ?
O1 Zr1 Zr2 82.6(2) 20 16_556 ?
O1 Zr1 Zr2 31.90(8) . 16_556 ?
O2 Zr1 Zr2 34.70(5) 16_556 16_556 ?
O2 Zr1 Zr2 89.45(10) . 16_556 ?
O6 Zr1 Zr2 164.69(6) 16_556 16_556 ?
O6 Zr1 Zr2 110.32(6) . 16_556 ?
O6 Zr1 Zr2 74.37(6) 20 16_556 ?
O6 Zr1 Zr2 110.35(6) 11_556 16_556 ?
O1' Zr1 Zr2 96.6(2) 20 16_556 ?
O1' Zr1 Zr2 39.63(15) . 16_556 ?
Zr2 Zr1 Zr2 60.408(15) . 16_556 ?
O1 Zr2 O1 59.1(5) . 8_676 ?
O1 Zr2 O2 67.2(4) . . ?
O1 Zr2 O2 100.0(3) 8_676 . ?
O1 Zr2 O2 100.0(3) . 4_675 ?
O1 Zr2 O2 67.2(4) 8_676 4_675 ?
O2 Zr2 O2 69.25(15) . 4_675 ?
O1 Zr2 O3 86.3(4) . . ?
O1 Zr2 O3 86.3(4) 8_676 . ?
O2 Zr2 O3 143.34(9) . . ?
O2 Zr2 O3 143.33(9) 4_675 . ?
O1 Zr2 O4 143.8(4) . . ?
O1 Zr2 O4 143.8(4) 8_676 . ?
O2 Zr2 O4 79.06(16) . . ?
O2 Zr2 O4 79.06(16) 4_675 . ?
O3 Zr2 O4 116.2(2) . . ?
O1 Zr2 O5 83.8(2) . 11_556 ?
O1 Zr2 O5 139.7(3) 8_676 11_556 ?
O2 Zr2 O5 76.66(11) . 11_556 ?
O2 Zr2 O5 140.71(11) 4_675 11_556 ?
O3 Zr2 O5 75.64(10) . 11_556 ?
O4 Zr2 O5 75.79(9) . 11_556 ?
O1 Zr2 O5 139.7(3) . 13_676 ?
O1 Zr2 O5 83.8(3) 8_676 13_676 ?
O2 Zr2 O5 140.72(11) . 13_676 ?
O2 Zr2 O5 76.66(11) 4_675 13_676 ?
O3 Zr2 O5 75.64(10) . 13_676 ?
O4 Zr2 O5 75.79(9) . 13_676 ?
O5 Zr2 O5 124.31(13) 11_556 13_676 ?
O2 Zr2 O1' 73.9(4) . . ?
O2 Zr2 O1' 115.6(3) 4_675 . ?
O3 Zr2 O1' 74.6(4) . . ?
O4 Zr2 O1' 141.0(3) . . ?
O5 Zr2 O1' 70.97(19) 11_556 . ?
O5 Zr2 O1' 140.9(3) 13_676 . ?
O1 Zr2 O1' 69.6(3) . 8_676 ?
O1 Zr2 O1' 15.7(4) 8_676 8_676 ?
O2 Zr2 O1' 115.6(3) . 8_676 ?
O2 Zr2 O1' 73.9(4) 4_675 8_676 ?
O3 Zr2 O1' 74.6(4) . 8_676 ?
O4 Zr2 O1' 141.0(3) . 8_676 ?
O5 Zr2 O1' 141.0(3) 11_556 8_676 ?
O5 Zr2 O1' 70.97(19) 13_676 8_676 ?
O1 Zr2 Zr2 83.5(3) . 4_675 ?
O1 Zr2 Zr2 83.5(3) 8_676 4_675 ?
O2 Zr2 Zr2 34.64(8) . 4_675 ?
O2 Zr2 Zr2 34.64(8) 4_675 4_675 ?
O3 Zr2 Zr2 168.26(16) . 4_675 ?
O4 Zr2 Zr2 75.52(15) . 4_675 ?
O5 Zr2 Zr2 108.86(7) 11_556 4_675 ?
O5 Zr2 Zr2 108.87(7) 13_676 4_675 ?
O1 Zr2 Zr1 81.8(2) . 13_676 ?
O1 Zr2 Zr1 33.1(4) 8_676 13_676 ?
O2 Zr2 Zr1 88.92(10) . 13_676 ?
O2 Zr2 Zr1 34.91(9) 4_675 13_676 ?
O3 Zr2 Zr1 112.76(10) . 13_676 ?
O4 Zr2 Zr1 111.23(10) . 13_676 ?
O5 Zr2 Zr1 162.67(7) 11_556 13_676 ?
O5 Zr2 Zr1 73.01(6) 13_676 13_676 ?
Zr2 Zr2 Zr1 60.021(8) 4_675 13_676 ?
N2 Pd1 N2 104.1(6) . 10_665 ?
N2 Pd1 N2 33.3(4) . 19_665 ?
N2 Pd1 N2 94.6(6) 10_665 19_665 ?
N2 Pd1 N2 94.6(6) . 16 ?
N2 Pd1 N2 33.3(4) 10_665 16 ?
N2 Pd1 N2 104.1(6) 19_665 16 ?
N2 Pd1 N1 89.4(3) . . ?
N2 Pd1 N1 139.4(3) 10_665 . ?
N2 Pd1 N1 75.9(3) 19_665 . ?
N2 Pd1 N1 172.6(3) 16 . ?
N2 Pd1 N1 172.6(3) . 16 ?
N2 Pd1 N1 75.9(3) 10_665 16 ?
N2 Pd1 N1 139.4(3) 19_665 16 ?
N2 Pd1 N1 89.4(3) 16 16 ?
N1 Pd1 N1 86.1(5) . 16 ?
N2 Pd1 N1 75.9(3) . 19_665 ?
N2 Pd1 N1 172.6(3) 10_665 19_665 ?
N2 Pd1 N1 89.4(3) 19_665 19_665 ?
N2 Pd1 N1 139.4(3) 16 19_665 ?
N1 Pd1 N1 47.7(4) . 19_665 ?
N1 Pd1 N1 105.0(6) 16 19_665 ?
N2 Pd1 N1 139.4(3) . 10_665 ?
N2 Pd1 N1 89.4(3) 10_665 10_665 ?
N2 Pd1 N1 172.6(3) 19_665 10_665 ?
N2 Pd1 N1 75.9(3) 16 10_665 ?
N1 Pd1 N1 105.0(6) . 10_665 ?
N1 Pd1 N1 47.7(4) 16 10_665 ?
N1 Pd1 N1 86.1(5) 19_665 10_665 ?
O5 C1 O6 126.4(3) . . ?
O5 C1 C2 118.2(4) . . ?
O6 C1 C2 115.5(3) . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 120.1(4) . . ?
C5 C4 C3 121.5(4) . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C9 120.8(4) . . ?
C4 C5 C9 121.8(4) . . ?
C5 C6 C7 121.3(4) . . ?
C2 C7 C6 120.8(4) . . ?
C9 C8 C9 121.2(5) . 19_665 ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C5 121.2(4) . . ?
C8 C9 C5 120.0(4) . . ?
C9 C10 C11 121.1(4) . . ?
C10 C11 C10 119.2(5) 19_665 . ?
C10 C11 C12 120.4(3) 19_665 . ?
C10 C11 C12 120.4(3) . . ?
C23 C12 C23 41.4(7) 19_665 . ?
C23 C12 C13 125.7(6) 19_665 19_665 ?
C23 C12 C13 104.0(5) . 19_665 ?
C23 C12 C13 104.0(5) 19_665 . ?
C23 C12 C13 125.7(6) . . ?
C13 C12 C13 57.8(5) 19_665 . ?
C23 C12 C11 120.4(7) 19_665 . ?
C23 C12 C11 120.4(7) . . ?
C13 C12 C11 113.4(6) 19_665 . ?
C13 C12 C11 113.4(6) . . ?
N1 C13 C13 96.6(4) . 19_665 ?
N1 C13 C14 109.2(6) . . ?
C13 C13 C14 113.8(3) 19_665 . ?
N1 C13 C12 124.3(6) . . ?
C13 C13 C12 61.1(3) 19_665 . ?
C14 C13 C12 126.4(7) . . ?
C15 C14 C13 107.2(6) . . ?
C14 C15 C16 107.7(6) . . ?
N1 C16 C15 109.4(6) . . ?
N1 C16 C17 126.0(9) . . ?
C15 C16 C17 124.4(9) . . ?
N1 C16 C34 134.1(8) . 21_565 ?
C15 C16 C34 116.1(8) . 21_565 ?
C17 C16 C34 12.8(9) . 21_565 ?
C34 C17 C33 88(4) 21_565 21_565 ?
C34 C17 C16 109.9(17) 21_565 . ?
C33 C17 C16 110.0(9) 21_565 . ?
C34 C17 C16 109.9(17) 21_565 16 ?
C33 C17 C16 110.0(9) 21_565 16 ?
C16 C17 C16 123.1(13) . 16 ?
C34 C17 C31 38(4) 21_565 . ?
C33 C17 C31 49.9(10) 21_565 . ?
C16 C17 C31 118.3(6) . . ?
C16 C17 C31 118.3(6) 16 . ?
C34 C17 C35 10(4) 21_565 21_565 ?
C33 C17 C35 97.9(14) 21_565 21_565 ?
C16 C17 C35 106.3(8) . 21_565 ?
C16 C17 C35 106.3(8) 16 21_565 ?
C31 C17 C35 48.0(8) . 21_565 ?
C23 C23 C12 69.3(4) 19_665 . ?
C23 C23 N2 94.0(4) 19_665 . ?
C12 C23 N2 126.6(7) . . ?
C23 C23 C24 113.6(6) 19_665 . ?
C12 C23 C24 124.1(7) . . ?
N2 C23 C24 109.2(6) . . ?
C23 C23 N2 52.6(3) 19_665 19_665 ?
C12 C23 N2 103.9(6) . 19_665 ?
N2 C23 N2 41.4(5) . 19_665 ?
C24 C23 N2 121.9(7) . 19_665 ?
C23 C23 C24 40.4(4) 19_665 19_665 ?
C12 C23 C24 91.5(6) . 19_665 ?
N2 C23 C24 107.8(6) . 19_665 ?
C24 C23 C24 73.2(9) . 19_665 ?
N2 C23 C24 74.9(4) 19_665 19_665 ?
C25 C24 C23 108.0(6) . . ?
C25 C24 C23 113.0(6) . 19_665 ?
C23 C24 C23 26.0(5) . 19_665 ?
C24 C25 C26 106.4(6) . . ?
C25 C26 N2 108.6(6) . . ?
C25 C26 C27 123.6(9) . . ?
N2 C26 C27 127.3(8) . . ?
C26 C27 C26 122.6(13) 16 . ?
C26 C27 C41 118.5(7) 16 . ?
C26 C27 C41 118.5(7) . . ?
C33 C31 C34 64.1(8) 21_565 21_565 ?
C33 C31 C35 126.5(11) 21_565 21_565 ?
C34 C31 C35 62.4(7) 21_565 21_565 ?
C33 C31 C32 60.5(7) 21_565 . ?
C34 C31 C32 124.6(10) 21_565 . ?
C35 C31 C32 173.0(11) 21_565 . ?
C33 C31 C36 177.2(11) 21_565 . ?
C34 C31 C36 118.7(10) 21_565 . ?
C35 C31 C36 56.4(7) 21_565 . ?
C32 C31 C36 116.7(8) . . ?
C33 C31 C31 118.8(8) 21_565 21_565 ?
C34 C31 C31 177.1(8) 21_565 21_565 ?
C35 C31 C31 114.7(7) 21_565 21_565 ?
C32 C31 C31 58.3(5) . 21_565 ?
C36 C31 C31 58.3(5) . 21_565 ?
C33 C31 C17 53.5(11) 21_565 . ?
C34 C31 C17 10.7(11) 21_565 . ?
C35 C31 C17 73.0(11) 21_565 . ?
C32 C31 C17 114.0(11) . . ?
C36 C31 C17 129.4(11) . . ?
C31 C31 C17 172.3(9) 21_565 . ?
C33 C32 C31 118.1(9) . . ?
C32 C33 C34 124.7(10) . . ?
C33 C34 C35 117.1(10) . . ?
C36 C35 C34 118.4(10) . . ?
C35 C36 C31 125.0(10) . . ?
C42 C41 C46 119.2(10) . . ?
C42 C41 C27 117(2) . . ?
C46 C41 C27 124(2) . . ?
C41 C42 C43 120.5(10) . . ?
C44 C43 C42 119.8(10) . . ?
C43 C44 C45 120.0(10) . . ?
C44 C45 C46 119.9(10) . . ?
C41 C46 C45 120.5(10) . . ?
O4 C51 O4 128.4(8) 4_675 . ?
O3 C52 O3 126.9(11) 16_556 . ?
C16 N1 C13 106.4(6) . . ?
C16 N1 N1 122.3(5) . 19_665 ?
C13 N1 N1 83.4(4) . 19_665 ?
C16 N1 Pd1 129.4(6) . . ?
C13 N1 Pd1 124.2(5) . . ?
N1 N1 Pd1 66.14(18) 19_665 . ?
N2 N2 C23 86.0(4) 19_665 . ?
N2 N2 C26 113.8(6) 19_665 . ?
C23 N2 C26 107.1(6) . . ?
N2 N2 C23 52.6(3) 19_665 19_665 ?
C23 N2 C23 33.3(5) . 19_665 ?
C26 N2 C23 117.2(6) . 19_665 ?
N2 N2 Pd1 73.3(2) 19_665 . ?
C23 N2 Pd1 128.7(6) . . ?
C26 N2 Pd1 124.1(5) . . ?
C23 N2 Pd1 109.9(4) 19_665 . ?
Zr2 O1 Zr2 119.3(6) . 16_556 ?
Zr2 O1 Zr1 115.0(4) . . ?
Zr2 O1 Zr1 115.0(4) 16_556 . ?
Zr1 O1' Zr2 101.1(4) . . ?
Zr1 O1' Zr2 101.1(4) . 16_556 ?
Zr2 O1' Zr2 101.4(4) . 16_556 ?
Zr2 O2 Zr2 110.72(15) . 4_675 ?
Zr2 O2 Zr1 110.39(13) . . ?
Zr2 O2 Zr1 110.39(13) 4_675 . ?
C52 O3 Zr2 128.3(6) . . ?
C51 O4 Zr2 130.3(5) . . ?
C1 O5 Zr2 133.8(2) . 13_676 ?
C1 O6 Zr1 132.5(2) . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.050




# start Validation Reply Form
_vrf_PLAT307_BUT-232             
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Pd1 Check
RESPONSE: The Pd1 atom is partially occupied
and it is coordinated with four N atoms 
on a porphyrin ring.
The alert may be resulted from the disorder
of the porphyrin ring at two positions.
;
# 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_BUT-229
_database_code_depnum_ccdc_archive 'CCDC 2265021'
loop_
_audit_author_name
_audit_author_address
'Wei Wu'
;Beijing University of technology
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C139 H76 N12 O32 Pd0.50 Zr6'
_chemical_formula_weight         3026.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 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, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.3571(8)
_cell_length_b                   34.6876(7)
_cell_length_c                   49.1146(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     32978.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4203
_cell_measurement_theta_min      4.3780
_cell_measurement_theta_max      66.1960

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.610
_exptl_crystal_F_000             6052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.986
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            20781
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.600
_diffrn_reflns_theta_max         73.134
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8472
_reflns_number_gt                4432
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1230P)²+25.7103P] 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         8472
_refine_ls_number_parameters     307
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_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
C1 C 1.1059(5) 0.7196(3) 0.7607(3) 0.155(6) Uani 0.5 1 d D U P A 1
H1 H 1.129619 0.699006 0.768361 0.186 Uiso 0.5 1 calc R U P A 1
C2 C 1.0350(4) 0.7194(3) 0.7600(2) 0.141(5) Uani 0.5 1 d D U P A 1
H2 H 1.010967 0.698147 0.766526 0.169 Uiso 0.5 1 calc R U P A 1
C3 C 1.000000 0.750000 0.750000 0.086(5) Uani 0.5 4 d DS TU P A 1
N1 N 1.1416(6) 0.750000 0.750000 0.114(4) Uani 0.5 2 d DS TU P A 1
C4 C 0.9330(10) 0.750000 0.750000 0.124(5) Uani 0.5 2 d DS TU P A 1
C5 C 0.8928(6) 0.7477(3) 0.72434(17) 0.130(5) Uani 0.5 1 d D U P A 1
C6 C 0.9251(5) 0.7447(5) 0.69875(18) 0.160(6) Uani 0.5 1 d D U P A 1
H6 H 0.972371 0.742935 0.695528 0.192 Uiso 0.5 1 calc R U P A 1
C7 C 0.8736(6) 0.7450(5) 0.67938(18) 0.159(6) Uani 0.5 1 d D U P A 1
H7 H 0.879757 0.742536 0.660676 0.190 Uiso 0.5 1 calc R U P A 1
C8 C 0.8112(5) 0.7495(4) 0.69272(17) 0.110(3) Uani 0.5 1 d D U P A 1
C9 C 0.750000 0.750000 0.68036(13) 0.096(2) Uani 0.5 2 d S TU P A 1
N2 N 0.8231(4) 0.7500(3) 0.72058(14) 0.111(3) Uani 0.5 1 d D U P A 1
C1' C 0.6901(9) 0.9524(5) 0.7610(6) 0.474(17) Uani 0.5 1 d D U P A 2
H1' H 0.652244 0.965786 0.767765 0.569 Uiso 0.5 1 calc R U P A 2
C2' C 0.6903(8) 0.9096(5) 0.7612(6) 0.397(13) Uani 0.5 1 d D U P A 2
H2' H 0.652913 0.896219 0.768401 0.476 Uiso 0.5 1 calc R U P A 2
C3' C 0.750000 0.8884(5) 0.750000 0.247(10) Uani 0.5 2 d DS TU P A 2
N1' N 0.750000 0.9737(6) 0.750000 0.55(2) Uani 0.5 2 d DS TU P A 2
C4' C 0.750000 0.8482(5) 0.750000 0.165(7) Uani 0.5 2 d DS TU P A 2
C5' C 0.7353(4) 0.8301(3) 0.72580(19) 0.139(4) Uani 0.5 1 d D U P A 2
C6' C 0.7192(7) 0.8486(3) 0.7017(2) 0.175(6) Uani 0.5 1 d D U P A 2
H6' H 0.713456 0.874944 0.699157 0.210 Uiso 0.5 1 calc R U P A 2
C7' C 0.7133(8) 0.8195(3) 0.6816(2) 0.164(5) Uani 0.5 1 d D U P A 2
H7' H 0.700688 0.823211 0.663537 0.196 Uiso 0.5 1 calc R U P A 2
C8' C 0.7305(7) 0.7830(3) 0.69418(18) 0.126(4) Uani 0.5 1 d D U P A 2
C9' C 0.750000 0.750000 0.68036(13) 0.096(2) Uani 0.5 2 d S TU P A 2
N2' N 0.7452(3) 0.7905(2) 0.72161(14) 0.113(3) Uani 0.5 1 d D U P A 2
C41 C 0.6089(3) 0.59296(14) 0.54553(10) 0.0983(18) Uani 1 1 d . U . . .
C42 C 0.6404(4) 0.62461(14) 0.56181(10) 0.1071(19) Uani 1 1 d . U . . .
C43 C 0.6808(4) 0.61786(15) 0.58414(10) 0.128(2) Uani 1 1 d . U . . .
H43 H 0.690808 0.592674 0.589307 0.154 Uiso 1 1 calc R U . . .
C44 C 0.7069(4) 0.64838(16) 0.59907(11) 0.132(3) Uani 1 1 d . U . . .
H44 H 0.733256 0.643365 0.614494 0.158 Uiso 1 1 calc R U . . .
C45 C 0.6948(4) 0.68546(15) 0.59173(10) 0.120(2) Uani 1 1 d . U . . .
C46 C 0.6518(4) 0.69217(15) 0.56969(11) 0.139(3) Uani 1 1 d . U . . .
H46 H 0.640512 0.717371 0.564993 0.167 Uiso 1 1 calc R U . . .
C47 C 0.6255(4) 0.66221(16) 0.55467(11) 0.128(2) Uani 1 1 d . U . . .
H47 H 0.597657 0.667232 0.539660 0.154 Uiso 1 1 calc R U . . .
C48 C 0.7237(4) 0.71842(16) 0.60756(9) 0.111(2) Uani 1 1 d . U . . .
C49 C 0.7235(3) 0.71925(16) 0.63572(9) 0.111(2) Uani 1 1 d . U . . .
H49 H 0.704977 0.698541 0.645289 0.134 Uiso 1 1 calc R U . . .
C50 C 0.750000 0.750000 0.59381(13) 0.116(3) Uani 1 2 d S TU P . .
H50 H 0.750003 0.749999 0.574871 0.139 Uiso 1 2 calc R U P . .
C51 C 0.750000 0.750000 0.64982(12) 0.106(3) Uani 1 2 d S TU P . .
O1 O 0.4071(3) 0.53463(14) 0.500000 0.122(2) Uani 1 2 d S TU P . .
O2 O 0.500000 0.53458(13) 0.46381(11) 0.1058(16) Uani 1 2 d S TU P . .
O3 O 0.2946(3) 0.500000 0.46642(11) 0.1285(18) Uani 1 2 d S TU P . .
O4 O 0.4174(3) 0.500000 0.41935(8) 0.120(2) Uani 1 2 d S TU P . .
O5 O 0.5688(2) 0.60291(8) 0.52695(6) 0.0915(11) Uani 1 1 d . U . . .
O6 O 0.6266(2) 0.55870(9) 0.55117(7) 0.1108(13) Uani 1 1 d . U . . .
Zr1 Zr 0.500000 0.57049(2) 0.500000 0.0759(3) Uani 1 4 d S TU P . .
Zr2 Zr 0.40850(4) 0.500000 0.46387(2) 0.0832(3) Uani 1 2 d S TU P . .
Pd1 Pd 0.750000 0.750000 0.750000 0.0868(9) Uani 0.25 4 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.365(8) . ?
C1 C2 1.372(10) . ?
C1 N2 1.962(14) 21_766 ?
C1 H1 0.9300 . ?
C2 C3 1.351(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.296(19) 21_766 ?
C3 C4 1.296(19) . ?
N1 C5 1.428(10) 20_755 ?
N1 C5 1.428(10) 21_766 ?
N1 C4 1.45(2) 21_766 ?
N1 N2 1.598(9) 21_766 ?
N1 N2 1.598(9) 20_755 ?
N1 Pd1 2.098(12) 21_766 ?
C4 C5 1.484(13) . ?
C4 C5 1.484(13) 8_566 ?
C5 N2 1.364(11) . ?
C5 C6 1.408(11) . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.332(10) . ?
C8 N2 1.387(9) . ?
C9 C51 1.500(8) . ?
N2 Pd1 2.022(7) . ?
C1' N1' 1.477(11) . ?
C1' C2' 1.483(12) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.477(11) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.39(2) . ?
N1' N1' 1.82(4) 25_676 ?
C4' C5' 1.375(12) . ?
C4' C5' 1.375(12) 11_656 ?
C5' C6' 1.381(11) . ?
C5' N2' 1.401(10) . ?
C6' C7' 1.415(11) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.446(11) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.385(10) . ?
C8' N2' 1.401(10) . ?
C9' C51 1.500(8) . ?
N2' Pd1 1.983(8) . ?
C41 O5 1.246(6) . ?
C41 O6 1.267(6) . ?
C41 C42 1.488(7) . ?
C42 C43 1.368(7) . ?
C42 C47 1.381(7) . ?
C43 C44 1.383(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.356(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(8) . ?
C45 C48 1.491(7) . ?
C46 C47 1.372(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.384(6) . ?
C48 C50 1.384(6) . ?
C49 C51 1.371(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
O1 Zr2 2.143(3) . ?
O1 Zr2 2.143(3) 18_556 ?
O1 Zr1 2.187(5) . ?
O2 Zr2 2.139(3) 2_665 ?
O2 Zr2 2.139(3) . ?
O2 Zr1 2.170(4) . ?
O3 Zr2 2.209(7) . ?
O4 Zr2 2.193(4) . ?
O5 Zr1 2.189(3) . ?
O6 Zr2 2.270(3) 17_666 ?
Zr1 Zr2 3.5022(6) . ?
Zr1 Zr2 3.5022(6) 2_665 ?
Zr1 Zr2 3.5022(6) 18_556 ?
Zr1 Zr2 3.5022(6) 17_666 ?
Zr2 Zr2 3.5423(16) 2_665 ?
Zr2 Zr2 3.5491(10) 18_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.1(6) . . ?
N1 C1 N2 53.9(4) . 21_766 ?
C2 C1 N2 135.5(8) . 21_766 ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N2 C1 H1 82.9 21_766 . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C4 180.0 21_766 . ?
C4 C3 C2 120.1(4) 21_766 20_755 ?
C4 C3 C2 59.9(4) . 20_755 ?
C4 C3 C2 59.9(4) 21_766 8_566 ?
C4 C3 C2 120.1(4) . 8_566 ?
C2 C3 C2 180.0(9) 20_755 8_566 ?
C4 C3 C2 59.9(4) 21_766 . ?
C4 C3 C2 120.1(4) . . ?
C2 C3 C2 60.3(7) 20_755 . ?
C2 C3 C2 119.7(7) 8_566 . ?
C4 C3 C2 120.1(4) 21_766 21_766 ?
C4 C3 C2 59.9(4) . 21_766 ?
C2 C3 C2 119.7(7) 20_755 21_766 ?
C2 C3 C2 60.3(7) 8_566 21_766 ?
C2 C3 C2 180.0 . 21_766 ?
C1 N1 C1 119.1(9) . 8_566 ?
C1 N1 C5 93.4(7) . 20_755 ?
C1 N1 C5 57.9(7) 8_566 20_755 ?
C1 N1 C5 57.9(7) . 21_766 ?
C1 N1 C5 93.4(7) 8_566 21_766 ?
C5 N1 C5 124.4(12) 20_755 21_766 ?
C1 N1 C4 59.6(4) . 21_766 ?
C1 N1 C4 59.6(4) 8_566 21_766 ?
C5 N1 C4 62.2(6) 20_755 21_766 ?
C5 N1 C4 62.2(6) 21_766 21_766 ?
C1 N1 N2 82.5(6) . 21_766 ?
C1 N1 N2 124.3(7) 8_566 21_766 ?
C5 N1 N2 175.9(7) 20_755 21_766 ?
C5 N1 N2 53.2(4) 21_766 21_766 ?
C4 N1 N2 115.3(5) 21_766 21_766 ?
C1 N1 N2 124.3(7) . 20_755 ?
C1 N1 N2 82.5(6) 8_566 20_755 ?
C5 N1 N2 53.2(4) 20_755 20_755 ?
C5 N1 N2 175.9(7) 21_766 20_755 ?
C4 N1 N2 115.3(5) 21_766 20_755 ?
N2 N1 N2 129.4(10) 21_766 20_755 ?
C1 N1 Pd1 120.4(4) . 21_766 ?
C1 N1 Pd1 120.4(4) 8_566 21_766 ?
C5 N1 Pd1 117.8(6) 20_755 21_766 ?
C5 N1 Pd1 117.8(6) 21_766 21_766 ?
C4 N1 Pd1 180.0 21_766 21_766 ?
N2 N1 Pd1 64.7(5) 21_766 21_766 ?
N2 N1 Pd1 64.7(5) 20_755 21_766 ?
C3 C4 C2 62.1(8) . 20_755 ?
C3 C4 C2 62.1(8) . 21_766 ?
C2 C4 C2 124.3(16) 20_755 21_766 ?
C3 C4 C1 122.6(7) . 20_755 ?
C2 C4 C1 60.5(3) 20_755 20_755 ?
C2 C4 C1 175.0(14) 21_766 20_755 ?
C3 C4 C1 122.6(7) . 21_766 ?
C2 C4 C1 175.0(14) 20_755 21_766 ?
C2 C4 C1 60.5(3) 21_766 21_766 ?
C1 C4 C1 114.7(14) 20_755 21_766 ?
C3 C4 N1 180.0 . 21_766 ?
C2 C4 N1 117.9(8) 20_755 21_766 ?
C2 C4 N1 117.9(8) 21_766 21_766 ?
C1 C4 N1 57.4(7) 20_755 21_766 ?
C1 C4 N1 57.4(7) 21_766 21_766 ?
C3 C4 C5 121.7(7) . . ?
C2 C4 C5 121.2(6) 20_755 . ?
C2 C4 C5 88.4(6) 21_766 . ?
C1 C4 C5 89.7(9) 20_755 . ?
C1 C4 C5 55.9(7) 21_766 . ?
N1 C4 C5 58.3(7) 21_766 . ?
C3 C4 C5 121.7(7) . 8_566 ?
C2 C4 C5 88.4(6) 20_755 8_566 ?
C2 C4 C5 121.2(6) 21_766 8_566 ?
C1 C4 C5 55.9(7) 20_755 8_566 ?
C1 C4 C5 89.7(9) 21_766 8_566 ?
N1 C4 C5 58.3(7) 21_766 8_566 ?
C5 C4 C5 116.6(13) . 8_566 ?
C1 C5 N2 92.5(8) 21_766 . ?
C1 C5 C6 122.6(10) 21_766 . ?
N2 C5 C6 108.9(6) . . ?
C1 C5 N1 58.8(5) 21_766 21_766 ?
N2 C5 N1 69.8(7) . 21_766 ?
C6 C5 N1 178.3(10) . 21_766 ?
C1 C5 C4 58.8(6) 21_766 . ?
N2 C5 C4 129.2(8) . . ?
C6 C5 C4 121.9(9) . . ?
N1 C5 C4 59.5(8) 21_766 . ?
C1 C5 C2 44.4(5) 21_766 21_766 ?
N2 C5 C2 136.4(7) . 21_766 ?
C6 C5 C2 94.3(7) . 21_766 ?
N1 C5 C2 87.4(6) 21_766 21_766 ?
C4 C5 C2 42.4(5) . 21_766 ?
C1 C5 C1 85.6(6) 21_766 20_755 ?
N2 C5 C1 99.2(6) . 20_755 ?
C6 C5 C1 137.9(9) . 20_755 ?
N1 C5 C1 42.1(4) 21_766 20_755 ?
C4 C5 C1 43.4(6) . 20_755 ?
C2 C5 C1 85.8(6) 21_766 20_755 ?
C7 C6 C5 107.1(7) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C6 C7 C8 107.8(6) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 124.2(8) . . ?
C9 C8 N2 126.6(8) . . ?
C7 C8 N2 108.9(7) . . ?
C8 C9 C8 125.8(9) . 14_665 ?
C8 C9 C51 117.1(5) . . ?
C8 C9 C51 117.1(5) 14_665 . ?
C5 N2 C8 107.2(6) . . ?
C5 N2 C1 43.5(5) . 21_766 ?
C8 N2 C1 125.8(8) . 21_766 ?
C5 N2 Pd1 126.5(5) . . ?
C8 N2 Pd1 126.1(6) . . ?
C1 N2 Pd1 98.9(5) 21_766 . ?
N1' C1' C2' 120.1(6) . . ?
N1' C1' H1' 119.9 . . ?
C2' C1' H1' 119.9 . . ?
C3' C2' C1' 119.8(6) . . ?
C3' C2' H2' 120.1 . . ?
C1' C2' H2' 120.1 . . ?
C4' C3' C2' 119.9(5) . . ?
C2' C3' C2' 120.2(9) 11_656 . ?
C5' C4' C3' 117.2(7) . . ?
C5' C4' C3' 117.2(7) 11_656 . ?
C4' C5' C6' 125.1(9) . . ?
C4' C5' N2' 123.1(9) . . ?
C6' C5' N2' 111.1(7) . . ?
C5' C6' C7' 106.6(7) . . ?
C5' C6' H6' 126.7 . . ?
C7' C6' H6' 126.7 . . ?
C6' C7' C8' 107.9(6) . . ?
C6' C7' H7' 126.0 . . ?
C8' C7' H7' 126.0 . . ?
C9' C8' N2' 124.7(8) . . ?
C9' C8' C7' 125.3(8) . . ?
N2' C8' C7' 107.1(6) . . ?
C8' C9' C51 119.3(5) . . ?
C8' C9' C51 119.3(5) 14_665 . ?
C5' N2' C8' 107.2(6) . . ?
C5' N2' Pd1 126.7(5) . . ?
C8' N2' Pd1 123.6(6) . . ?
O5 C41 O6 126.0(4) . . ?
O5 C41 C42 116.3(5) . . ?
O6 C41 C42 117.6(5) . . ?
C43 C42 C47 119.0(5) . . ?
C43 C42 C41 122.6(5) . . ?
C47 C42 C41 118.4(5) . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 118.1(5) . . ?
C44 C45 C48 121.6(5) . . ?
C46 C45 C48 120.3(5) . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C42 120.1(6) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C49 C48 C50 118.2(5) . . ?
C49 C48 C45 122.4(5) . . ?
C50 C48 C45 119.4(4) . . ?
C51 C49 C48 121.3(5) . . ?
C51 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C48 C50 C48 121.6(6) . 14_665 ?
C48 C50 H50 119.2 . . ?
C48 C50 H50 119.2 14_665 . ?
C49 C51 C49 119.4(6) 14_665 . ?
C49 C51 C9 120.3(3) 14_665 . ?
C49 C51 C9 120.3(3) . . ?
C49 C51 C9' 120.3(3) 14_665 . ?
C49 C51 C9' 120.3(3) . . ?
Zr2 O1 Zr2 111.8(2) . 18_556 ?
Zr2 O1 Zr1 107.9(2) . . ?
Zr2 O1 Zr1 107.9(2) 18_556 . ?
Zr2 O2 Zr2 111.8(2) 2_665 . ?
Zr2 O2 Zr1 108.71(16) 2_665 . ?
Zr2 O2 Zr1 108.71(16) . . ?
C41 O5 Zr1 132.8(3) . . ?
C41 O6 Zr2 133.6(4) . 17_666 ?
O2 Zr1 O2 109.9(3) . 18_556 ?
O2 Zr1 O1 70.95(10) . 3_656 ?
O2 Zr1 O1 70.95(10) 18_556 3_656 ?
O2 Zr1 O1 70.94(10) . . ?
O2 Zr1 O1 70.94(10) 18_556 . ?
O1 Zr1 O1 110.7(3) 3_656 . ?
O2 Zr1 O5 142.19(10) . . ?
O2 Zr1 O5 78.45(13) 18_556 . ?
O1 Zr1 O5 77.97(16) 3_656 . ?
O1 Zr1 O5 142.45(9) . . ?
O2 Zr1 O5 78.44(13) . 3_656 ?
O2 Zr1 O5 142.19(10) 18_556 3_656 ?
O1 Zr1 O5 142.45(9) 3_656 3_656 ?
O1 Zr1 O5 77.97(16) . 3_656 ?
O5 Zr1 O5 118.18(17) . 3_656 ?
O2 Zr1 O5 78.44(13) . 18_556 ?
O2 Zr1 O5 142.19(10) 18_556 18_556 ?
O1 Zr1 O5 77.97(16) 3_656 18_556 ?
O1 Zr1 O5 142.45(9) . 18_556 ?
O5 Zr1 O5 74.42(17) . 18_556 ?
O5 Zr1 O5 75.0(2) 3_656 18_556 ?
O2 Zr1 O5 142.19(10) . 20_655 ?
O2 Zr1 O5 78.44(13) 18_556 20_655 ?
O1 Zr1 O5 142.45(9) 3_656 20_655 ?
O1 Zr1 O5 77.97(16) . 20_655 ?
O5 Zr1 O5 75.0(2) . 20_655 ?
O5 Zr1 O5 74.42(17) 3_656 20_655 ?
O5 Zr1 O5 118.18(17) 18_556 20_655 ?
O2 Zr1 Zr2 35.35(7) . . ?
O2 Zr1 Zr2 90.81(12) 18_556 . ?
O1 Zr1 Zr2 91.08(14) 3_656 . ?
O1 Zr1 Zr2 35.60(8) . . ?
O5 Zr1 Zr2 166.62(9) . . ?
O5 Zr1 Zr2 75.19(8) 3_656 . ?
O5 Zr1 Zr2 111.10(8) 18_556 . ?
O5 Zr1 Zr2 110.93(10) 20_655 . ?
O2 Zr1 Zr2 35.34(7) . 2_665 ?
O2 Zr1 Zr2 90.81(12) 18_556 2_665 ?
O1 Zr1 Zr2 35.60(8) 3_656 2_665 ?
O1 Zr1 Zr2 91.08(14) . 2_665 ?
O5 Zr1 Zr2 110.93(10) . 2_665 ?
O5 Zr1 Zr2 111.10(8) 3_656 2_665 ?
O5 Zr1 Zr2 75.19(8) 18_556 2_665 ?
O5 Zr1 Zr2 166.62(9) 20_655 2_665 ?
Zr2 Zr1 Zr2 60.76(2) . 2_665 ?
O2 Zr1 Zr2 90.81(12) . 18_556 ?
O2 Zr1 Zr2 35.34(7) 18_556 18_556 ?
O1 Zr1 Zr2 91.08(14) 3_656 18_556 ?
O1 Zr1 Zr2 35.60(8) . 18_556 ?
O5 Zr1 Zr2 111.10(8) . 18_556 ?
O5 Zr1 Zr2 110.93(10) 3_656 18_556 ?
O5 Zr1 Zr2 166.62(9) 18_556 18_556 ?
O5 Zr1 Zr2 75.19(8) 20_655 18_556 ?
Zr2 Zr1 Zr2 60.889(18) . 18_556 ?
Zr2 Zr1 Zr2 91.43(2) 2_665 18_556 ?
O2 Zr1 Zr2 90.81(12) . 17_666 ?
O2 Zr1 Zr2 35.34(7) 18_556 17_666 ?
O1 Zr1 Zr2 35.60(8) 3_656 17_666 ?
O1 Zr1 Zr2 91.08(14) . 17_666 ?
O5 Zr1 Zr2 75.19(8) . 17_666 ?
O5 Zr1 Zr2 166.62(9) 3_656 17_666 ?
O5 Zr1 Zr2 110.93(10) 18_556 17_666 ?
O5 Zr1 Zr2 111.10(8) 20_655 17_666 ?
Zr2 Zr1 Zr2 91.43(2) . 17_666 ?
Zr2 Zr1 Zr2 60.891(18) 2_665 17_666 ?
Zr2 Zr1 Zr2 60.76(2) 18_556 17_666 ?
O2 Zr2 O2 68.2(2) 2_665 . ?
O2 Zr2 O1 109.0(2) 2_665 . ?
O2 Zr2 O1 72.40(19) . . ?
O2 Zr2 O1 72.40(19) 2_665 19_565 ?
O2 Zr2 O1 109.0(2) . 19_565 ?
O1 Zr2 O1 68.2(2) . 19_565 ?
O2 Zr2 O4 86.2(2) 2_665 . ?
O2 Zr2 O4 86.2(2) . . ?
O1 Zr2 O4 145.74(11) . . ?
O1 Zr2 O4 145.74(11) 19_565 . ?
O2 Zr2 O3 145.77(10) 2_665 . ?
O2 Zr2 O3 145.77(10) . . ?
O1 Zr2 O3 86.6(2) . . ?
O1 Zr2 O3 86.6(2) 19_565 . ?
O4 Zr2 O3 97.8(2) . . ?
O2 Zr2 O6 75.19(15) 2_665 17_666 ?
O2 Zr2 O6 138.62(16) . 17_666 ?
O1 Zr2 O6 140.20(15) . 17_666 ?
O1 Zr2 O6 76.28(15) 19_565 17_666 ?
O4 Zr2 O6 72.50(11) . 17_666 ?
O3 Zr2 O6 73.72(13) . 17_666 ?
O2 Zr2 O6 138.62(16) 2_665 3_656 ?
O2 Zr2 O6 75.19(15) . 3_656 ?
O1 Zr2 O6 76.28(15) . 3_656 ?
O1 Zr2 O6 140.20(15) 19_565 3_656 ?
O4 Zr2 O6 72.50(11) . 3_656 ?
O3 Zr2 O6 73.72(13) . 3_656 ?
O6 Zr2 O6 127.53(18) 17_666 3_656 ?
O2 Zr2 Zr1 88.48(13) 2_665 . ?
O2 Zr2 Zr1 35.94(12) . . ?
O1 Zr2 Zr1 36.45(15) . . ?
O1 Zr2 Zr1 88.76(15) 19_565 . ?
O4 Zr2 Zr1 117.72(11) . . ?
O3 Zr2 Zr1 118.44(9) . . ?
O6 Zr2 Zr1 160.47(10) 17_666 . ?
O6 Zr2 Zr1 71.94(9) 3_656 . ?
O2 Zr2 Zr1 35.94(12) 2_665 17_666 ?
O2 Zr2 Zr1 88.48(12) . 17_666 ?
O1 Zr2 Zr1 88.76(15) . 17_666 ?
O1 Zr2 Zr1 36.45(15) 19_565 17_666 ?
O4 Zr2 Zr1 117.72(11) . 17_666 ?
O3 Zr2 Zr1 118.44(9) . 17_666 ?
O6 Zr2 Zr1 71.93(9) 17_666 17_666 ?
O6 Zr2 Zr1 160.47(10) 3_656 17_666 ?
Zr1 Zr2 Zr1 88.57(2) . 17_666 ?
O2 Zr2 Zr2 34.10(10) 2_665 2_665 ?
O2 Zr2 Zr2 34.11(10) . 2_665 ?
O1 Zr2 Zr2 90.75(18) . 2_665 ?
O1 Zr2 Zr2 90.75(18) 19_565 2_665 ?
O4 Zr2 Zr2 85.47(17) . 2_665 ?
O3 Zr2 Zr2 176.76(14) . 2_665 ?
O6 Zr2 Zr2 107.41(12) 17_666 2_665 ?
O6 Zr2 Zr2 107.41(12) 3_656 2_665 ?
Zr1 Zr2 Zr2 59.621(12) . 2_665 ?
Zr1 Zr2 Zr2 59.622(12) 17_666 2_665 ?
O2 Zr2 Zr2 90.07(14) 2_665 18_556 ?
O2 Zr2 Zr2 90.07(14) . 18_556 ?
O1 Zr2 Zr2 34.10(11) . 18_556 ?
O1 Zr2 Zr2 34.10(11) 19_565 18_556 ?
O4 Zr2 Zr2 175.47(17) . 18_556 ?
O3 Zr2 Zr2 86.75(14) . 18_556 ?
O6 Zr2 Zr2 108.99(9) 17_666 18_556 ?
O6 Zr2 Zr2 108.99(9) 3_656 18_556 ?
Zr1 Zr2 Zr2 59.557(9) . 18_556 ?
Zr1 Zr2 Zr2 59.557(9) 17_666 18_556 ?
Zr2 Zr2 Zr2 90.0 2_665 18_556 ?
N2' Pd1 N2' 89.6(5) 11_656 . ?
N2' Pd1 N2' 90.6(5) 14_665 . ?
N2 Pd1 N2 91.2(5) . 8_566 ?
N2 Pd1 N2 88.8(5) . 14_665 ?
N2 Pd1 N2 180.0(6) 8_566 14_665 ?
N2 Pd1 N2 180.0(6) . 11_656 ?
N2 Pd1 N2 88.8(5) 8_566 11_656 ?
N2 Pd1 N2 91.2(5) 14_665 11_656 ?
N2 Pd1 N1 45.6(2) . 21_766 ?
N2 Pd1 N1 45.6(2) 8_566 21_766 ?
N2 Pd1 N1 134.4(2) 14_665 21_766 ?
N2 Pd1 N1 134.4(2) 11_656 21_766 ?
N2 Pd1 N1 134.4(2) . 26_456 ?
N2 Pd1 N1 134.4(2) 8_566 26_456 ?
N2 Pd1 N1 45.6(2) 14_665 26_456 ?
N2 Pd1 N1 45.6(2) 11_656 26_456 ?
N1 Pd1 N1 180.0 21_766 26_456 ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.064




