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

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

data_swq11_sq
_database_code_depnum_ccdc_archive 'CCDC 1980844'
loop_
_audit_author_name
_audit_author_address
JINTONG
;Beijing University of technology
China
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N8 O4 Pd2 [+ solvent]'
_chemical_formula_sum            'C40 H28 N8 O4 Pd2 [+ solvent]'
_chemical_formula_weight         897.50

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                   19.4170(19)
_cell_length_b                   28.8384(18)
_cell_length_c                   17.3860(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.524(3)
_cell_angle_gamma                90
_cell_volume                     9731.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4129
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.02

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20062
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9456
_reflns_number_gt                7887
_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       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.04P)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         9456
_refine_ls_number_parameters     487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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 -0.0100(2) 0.09714(15) 0.5361(2) 0.0639(11) Uani 1 1 d . . . . .
H1 H -0.050809 0.111413 0.553482 0.077 Uiso 1 1 calc R U . . .
C2 C -0.0131(2) 0.07184(16) 0.4691(2) 0.0695(12) Uani 1 1 d . . . . .
H2 H -0.055734 0.067764 0.441853 0.083 Uiso 1 1 calc R U . . .
C3 C 0.0467(2) 0.0524(2) 0.4421(3) 0.0851(15) Uani 1 1 d . . . . .
H3 H 0.046456 0.037175 0.393640 0.102 Uiso 1 1 calc R U . . .
C4 C 0.1072(2) 0.05543(18) 0.4866(2) 0.0760(13) Uani 1 1 d . . . . .
H4 H 0.148129 0.040328 0.471261 0.091 Uiso 1 1 calc R U . . .
C5 C 0.10607(17) 0.08113(13) 0.5540(2) 0.0496(8) Uani 1 1 d . . . . .
C6 C 0.16577(16) 0.08447(11) 0.60767(19) 0.0432(7) Uani 1 1 d . . . . .
C7 C 0.22972(17) 0.06470(12) 0.5948(2) 0.0516(8) Uani 1 1 d . . . . .
H7 H 0.238795 0.050382 0.546874 0.062 Uiso 1 1 calc R U . . .
C8 C 0.28044(18) 0.06619(14) 0.6532(2) 0.0581(10) Uani 1 1 d . . . . .
H8 H 0.324263 0.052504 0.645699 0.070 Uiso 1 1 calc R U . . .
C9 C 0.26648(18) 0.08745(14) 0.7210(2) 0.0579(10) Uani 1 1 d . . . . .
H9 H 0.300318 0.088431 0.761484 0.070 Uiso 1 1 calc R U . . .
C10 C 0.20235(16) 0.10766(12) 0.7305(2) 0.0474(8) Uani 1 1 d . . . . .
H10 H 0.193003 0.122639 0.777748 0.057 Uiso 1 1 calc R U . . .
C11 C 0.12695(14) 0.20237(10) 0.79683(17) 0.0367(6) Uani 1 1 d . . . . .
H11 H 0.165863 0.209101 0.766778 0.044 Uiso 1 1 calc R U . . .
C12 C 0.11397(15) 0.22268(10) 0.86814(18) 0.0375(6) Uani 1 1 d . . . . .
C13 C 0.05064(15) 0.20199(11) 0.88774(18) 0.0386(7) Uani 1 1 d . . . . .
H13 H 0.026412 0.208431 0.933279 0.046 Uiso 1 1 calc R U . . .
C14 C 0.15416(17) 0.25738(11) 0.90983(19) 0.0465(8) Uani 1 1 d . . . . .
C15 C 0.22297(19) 0.26570(14) 0.8894(2) 0.0607(11) Uani 1 1 d . . . . .
H15 H 0.241556 0.247510 0.849408 0.073 Uiso 1 1 calc R U . . .
C16 C 0.2644(2) 0.29841(16) 0.9239(3) 0.0692(13) Uani 1 1 d . . . . .
H16 H 0.310191 0.303093 0.907475 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2392(3) 0.32359(16) 0.9809(3) 0.0760(14) Uani 1 1 d . U . . .
C18 C 0.1688(2) 0.31760(13) 1.0085(3) 0.0709(13) Uani 1 1 d . . . . .
H18 H 0.151662 0.335553 1.049663 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1270(2) 0.28277(12) 0.9694(2) 0.0576(10) Uani 1 1 d . . . . .
H19 H 0.081055 0.277372 0.984631 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2901(2) 0.35964(16) 1.0123(3) 0.0660(11) Uani 1 1 d . U . . .
C21 C 0.01759(18) 0.40856(12) 0.5319(2) 0.0510(8) Uani 1 1 d . . . . .
H21 H 0.057399 0.393684 0.553103 0.061 Uiso 1 1 calc R U . . .
C22 C 0.0217(2) 0.43214(15) 0.4628(2) 0.0647(10) Uani 1 1 d . . . . .
H22 H 0.063600 0.432521 0.435846 0.078 Uiso 1 1 calc R U . . .
C23 C -0.0359(2) 0.45525(16) 0.4333(3) 0.0777(13) Uani 1 1 d . . . . .
H23 H -0.032859 0.473543 0.388117 0.093 Uiso 1 1 calc R U . . .
C24 C -0.0979(2) 0.45137(16) 0.4705(2) 0.0696(12) Uani 1 1 d . . . . .
H24 H -0.138984 0.464201 0.448564 0.084 Uiso 1 1 calc R U . . .
C25 C -0.09845(17) 0.42810(11) 0.5410(2) 0.0494(8) Uani 1 1 d . . . . .
C26 C -0.15909(16) 0.42629(11) 0.5903(2) 0.0486(8) Uani 1 1 d . . . . .
C27 C -0.22221(19) 0.44748(13) 0.5708(3) 0.0631(11) Uani 1 1 d . . . . .
H27 H -0.228735 0.462836 0.522824 0.076 Uiso 1 1 calc R U . . .
C28 C -0.27563(19) 0.44555(14) 0.6237(3) 0.0719(13) Uani 1 1 d . . . . .
H28 H -0.318770 0.459850 0.612319 0.086 Uiso 1 1 calc R U . . .
C29 C -0.26456(18) 0.42285(14) 0.6917(3) 0.0681(12) Uani 1 1 d . . . . .
H29 H -0.300192 0.421129 0.727960 0.082 Uiso 1 1 calc R U . . .
C30 C -0.20069(17) 0.40205(13) 0.7080(2) 0.0575(10) Uani 1 1 d . . . . .
H30 H -0.193137 0.386665 0.755792 0.069 Uiso 1 1 calc R U . . .
C31 C 0.05754(16) 0.30803(11) 0.61981(19) 0.0432(7) Uani 1 1 d . . . . .
H31 H 0.036425 0.301358 0.571144 0.052 Uiso 1 1 calc R U . . .
C32 C 0.11867(15) 0.28807(11) 0.64845(19) 0.0432(7) Uani 1 1 d . . . . .
C33 C 0.12892(15) 0.30852(11) 0.7202(2) 0.0432(7) Uani 1 1 d . . . . .
H33 H 0.166768 0.302470 0.754499 0.052 Uiso 1 1 calc R U . . .
C34 C 0.16253(16) 0.25324(11) 0.6109(2) 0.0446(8) Uani 1 1 d . . . . .
C35 C 0.13775(18) 0.22875(12) 0.5483(2) 0.0513(8) Uani 1 1 d . . . . .
H35 H 0.092230 0.234165 0.529037 0.062 Uiso 1 1 calc R U . . .
C36 C 0.17927(18) 0.19594(12) 0.5130(2) 0.0531(9) Uani 1 1 d . . . . .
H36 H 0.162611 0.179209 0.469290 0.064 Uiso 1 1 calc R U . . .
C37 C 0.24615(17) 0.18805(12) 0.5432(2) 0.0501(8) Uani 1 1 d . . . . .
C38 C 0.27047(19) 0.21220(13) 0.6043(2) 0.0558(9) Uani 1 1 d . . . . .
H38 H 0.315992 0.206682 0.623506 0.067 Uiso 1 1 calc R U . . .
C39 C 0.22988(17) 0.24499(13) 0.6395(2) 0.0549(9) Uani 1 1 d . . . . .
H39 H 0.247415 0.261832 0.682692 0.066 Uiso 1 1 calc R U . . .
C40 C 0.2929(2) 0.15317(13) 0.5055(2) 0.0549(9) Uani 1 1 d . . . . .
N1 N 0.15326(12) 0.10664(9) 0.67480(14) 0.0376(6) Uani 1 1 d . . . . .
N2 N 0.04862(13) 0.10249(10) 0.57802(16) 0.0455(6) Uani 1 1 d . . . . .
N3 N 0.07721(11) 0.17215(8) 0.77654(14) 0.0337(5) Uani 1 1 d . . . . .
N4 N 0.02981(12) 0.17222(8) 0.83328(14) 0.0356(5) Uani 1 1 d . . . . .
N5 N -0.14970(13) 0.40354(9) 0.65680(17) 0.0459(7) Uani 1 1 d . . . . .
N6 N -0.04164(13) 0.40644(9) 0.56906(16) 0.0432(6) Uani 1 1 d . . . . .
N7 N 0.03353(12) 0.33765(9) 0.67088(15) 0.0390(6) Uani 1 1 d . . . . .
N8 N 0.07763(12) 0.33792(9) 0.73373(16) 0.0404(6) Uani 1 1 d . . . . .
O1 O 0.34820(19) 0.36757(12) 0.9896(2) 0.0866(10) Uani 1 1 d . . . . .
O2 O 0.26159(18) 0.37700(11) 1.06963(18) 0.0784(9) Uani 1 1 d . . . . .
O3 O 0.26344(14) 0.13275(9) 0.44741(18) 0.0626(7) Uani 1 1 d . . . . .
O4 O 0.35232(14) 0.14502(10) 0.52663(16) 0.0640(7) Uani 1 1 d . . . . .
Pd1 Pd 0.06054(2) 0.13838(2) 0.67691(2) 0.03370(8) Uani 1 1 d . . . . .
Pd2 Pd -0.05666(2) 0.37196(2) 0.66845(2) 0.03792(8) 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
C1 N2 1.343(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 N2 1.350(4) . ?
C5 C6 1.472(5) . ?
C6 N1 1.358(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.396(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 N1 1.341(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.341(4) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.417(4) . ?
C12 C14 1.451(4) . ?
C13 N4 1.333(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(5) . ?
C14 C19 1.384(5) . ?
C15 C16 1.368(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.333(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(7) . ?
C17 C20 1.526(6) . ?
C18 C19 1.449(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O1 1.226(6) . ?
C20 O2 1.257(5) . ?
C21 C22 1.384(5) . ?
C21 N6 1.335(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(6) . ?
C24 H24 0.9500 . ?
C25 N6 1.348(4) . ?
C25 C26 1.476(5) . ?
C26 N5 1.338(5) . ?
C26 C27 1.403(4) . ?
C27 C28 1.406(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(5) . ?
C29 H29 0.9500 . ?
C30 N5 1.350(5) . ?
C30 H30 0.9500 . ?
C31 N7 1.326(4) . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 C34 1.480(4) . ?
C33 N8 1.333(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 C39 1.407(5) . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.345(5) . ?
C37 C40 1.516(5) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O4 1.224(4) . ?
C40 O3 1.290(5) . ?
N1 Pd1 2.021(2) . ?
N2 Pd1 2.015(3) . ?
N3 N4 1.367(3) . ?
N3 Pd1 2.006(2) . ?
N4 Pd1 2.011(2) 2_556 ?
N5 Pd2 2.028(2) . ?
N6 Pd2 2.022(3) . ?
N7 N8 1.370(3) . ?
N7 Pd2 2.011(2) . ?
N8 Pd2 2.015(3) 2_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
N2 C1 C2 122.6(4) . . ?
N2 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N2 C5 C4 122.5(3) . . ?
N2 C5 C6 114.7(3) . . ?
C4 C5 C6 122.7(3) . . ?
N1 C6 C7 120.8(3) . . ?
N1 C6 C5 114.8(3) . . ?
C7 C6 C5 124.2(3) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C9 121.9(3) . . ?
N1 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 C12 111.1(3) . . ?
N3 C11 H11 124.5 . . ?
C12 C11 H11 124.5 . . ?
C11 C12 C13 102.4(3) . . ?
C11 C12 C14 128.6(3) . . ?
C13 C12 C14 129.0(3) . . ?
N4 C13 C12 110.4(3) . . ?
N4 C13 H13 124.8 . . ?
C12 C13 H13 124.8 . . ?
C15 C14 C19 118.7(3) . . ?
C15 C14 C12 119.4(3) . . ?
C19 C14 C12 121.9(3) . . ?
C16 C15 C14 123.8(5) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 122.8(4) . . ?
C16 C17 C20 112.9(5) . . ?
C18 C17 C20 124.2(5) . . ?
C19 C18 C17 116.2(4) . . ?
C19 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C14 C19 C18 119.9(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O1 C20 O2 127.6(5) . . ?
O1 C20 C17 127.2(5) . . ?
O2 C20 C17 105.1(4) . . ?
C22 C21 N6 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
N6 C21 H21 119.6 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N6 C25 C24 121.0(4) . . ?
N6 C25 C26 115.5(3) . . ?
C24 C25 C26 123.5(3) . . ?
N5 C26 C27 121.3(4) . . ?
N5 C26 C25 115.3(3) . . ?
C27 C26 C25 123.4(4) . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N5 C30 C29 120.9(4) . . ?
N5 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N7 C31 C32 109.7(3) . . ?
N7 C31 H31 125.2 . . ?
C32 C31 H31 125.2 . . ?
C33 C32 C31 104.2(3) . . ?
C33 C32 C34 127.8(3) . . ?
C31 C32 C34 128.0(3) . . ?
N8 C33 C32 109.8(3) . . ?
N8 C33 H33 125.1 . . ?
C32 C33 H33 125.1 . . ?
C35 C34 C39 119.7(3) . . ?
C35 C34 C32 120.3(3) . . ?
C39 C34 C32 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 C40 118.9(3) . . ?
C36 C37 C40 120.2(4) . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 119.6(4) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
O4 C40 O3 122.8(3) . . ?
O4 C40 C37 124.6(4) . . ?
O3 C40 C37 112.6(3) . . ?
C6 N1 C10 119.4(3) . . ?
C6 N1 Pd1 114.1(2) . . ?
C10 N1 Pd1 126.4(2) . . ?
C5 N2 C1 118.3(3) . . ?
C5 N2 Pd1 114.9(2) . . ?
C1 N2 Pd1 126.7(2) . . ?
C11 N3 N4 107.7(2) . . ?
C11 N3 Pd1 129.9(2) . . ?
N4 N3 Pd1 121.84(17) . . ?
C13 N4 N3 108.4(2) . . ?
C13 N4 Pd1 128.5(2) . 2_556 ?
N3 N4 Pd1 122.56(18) . 2_556 ?
C26 N5 C30 120.0(3) . . ?
C26 N5 Pd2 114.0(2) . . ?
C30 N5 Pd2 125.9(3) . . ?
C25 N6 C21 120.7(3) . . ?
C25 N6 Pd2 113.7(2) . . ?
C21 N6 Pd2 125.6(2) . . ?
C31 N7 N8 108.3(2) . . ?
C31 N7 Pd2 128.6(2) . . ?
N8 N7 Pd2 122.6(2) . . ?
C33 N8 N7 108.0(3) . . ?
C33 N8 Pd2 128.8(2) . 2_556 ?
N7 N8 Pd2 122.68(19) . 2_556 ?
N3 Pd1 N4 87.75(9) . 2_556 ?
N3 Pd1 N2 176.85(10) . . ?
N4 Pd1 N2 95.39(10) 2_556 . ?
N3 Pd1 N1 96.44(10) . . ?
N4 Pd1 N1 173.52(10) 2_556 . ?
N2 Pd1 N1 80.45(10) . . ?
N7 Pd2 N6 96.58(10) . . ?
N7 Pd2 N8 86.44(10) . 2_556 ?
N6 Pd2 N8 176.64(10) . 2_556 ?
N7 Pd2 N5 174.75(11) . . ?
N6 Pd2 N5 80.93(12) . . ?
N8 Pd2 N5 95.94(11) 2_556 . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_xxx_sq
_database_code_depnum_ccdc_archive 'CCDC 1980845'
loop_
_audit_author_name
_audit_author_address
JINTONG
;Beijing University of technology
China
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H56 Cu N16 O8 Pd4, 2(N O3) [+ solvent]'
_chemical_formula_sum            'C80 H56 Cu N18 O14 Pd4 [+ solvent]'
_chemical_formula_weight         1982.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3240 1.3010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9480 1.0360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   33.5608(19)
_cell_length_b                   33.5608(19)
_cell_length_c                   33.5608(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37800(6)
_cell_formula_units_Z            12
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3815
_cell_measurement_theta_min      2,01
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             11844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.720
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchroton radiation'
_diffrn_measurement_device_type  'mar ccd'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52138
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_full        25.595
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             5525
_reflns_number_gt                4763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.775
_reflns_Friedel_fraction_full    0.895

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.05P)²+1.66P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0885(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5525
_refine_ls_number_parameters     265
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.24242(17) 0.03448(19) 0.14167(14) 0.0908(16) Uani 1 1 d . . . . .
H1 H 0.256566 0.054781 0.155419 0.109 Uiso 1 1 calc R U . . .
C2 C 0.22036(19) 0.04601(19) 0.10770(18) 0.0970(16) Uani 1 1 d . . . . .
H2 H 0.216803 0.073151 0.100487 0.116 Uiso 1 1 calc R U . . .
C3 C 0.20416(19) 0.01487(18) 0.08551(16) 0.1002(19) Uani 1 1 d . . . . .
H3 H 0.190873 0.020306 0.061114 0.120 Uiso 1 1 calc R U . . .
C4 C 0.20750(18) -0.0248(2) 0.09926(17) 0.108(2) Uani 1 1 d . . . . .
H4 H 0.194835 -0.045549 0.084766 0.130 Uiso 1 1 calc R U . . .
C5 C 0.22848(17) -0.03398(16) 0.13287(15) 0.0848(14) Uani 1 1 d . . . . .
C6 C 0.22760(17) -0.07309(16) 0.15224(15) 0.0874(16) Uani 1 1 d . . . . .
C7 C 0.21007(17) -0.10793(18) 0.13714(15) 0.0858(15) Uani 1 1 d . . . . .
H7 H 0.198113 -0.107577 0.111489 0.103 Uiso 1 1 calc R U . . .
C8 C 0.20999(16) -0.14068(19) 0.15781(15) 0.0864(15) Uani 1 1 d . . . . .
H8 H 0.197834 -0.163749 0.146804 0.104 Uiso 1 1 calc R U . . .
C9 C 0.22688(17) -0.14310(16) 0.19503(16) 0.0873(14) Uani 1 1 d . . . . .
H9 H 0.225100 -0.166858 0.210313 0.105 Uiso 1 1 calc R U . . .
C10 C 0.24704(14) -0.10914(14) 0.20996(14) 0.0737(12) Uani 1 1 d . . . . .
H10 H 0.260276 -0.110474 0.234939 0.088 Uiso 1 1 calc R U . . .
C11 C 0.32979(13) 0.04708(16) 0.18862(15) 0.0762(12) Uani 1 1 d . . . . .
H11 H 0.336542 0.040043 0.162049 0.091 Uiso 1 1 calc R U . . .
C12 C 0.34686(15) 0.08002(13) 0.21118(18) 0.0786(14) Uani 1 1 d . . . . .
C13 C 0.33075(12) 0.07652(13) 0.24775(16) 0.0689(11) Uani 1 1 d . . . . .
H13 H 0.337811 0.093028 0.269634 0.083 Uiso 1 1 calc R U . . .
C14 C 0.37964(19) 0.10550(15) 0.1935(2) 0.096(2) Uani 1 1 d . . . . .
C15 C 0.39838(18) 0.13129(19) 0.2162(2) 0.110(2) Uani 1 1 d . . . . .
H15 H 0.393938 0.130846 0.244131 0.132 Uiso 1 1 calc R U . . .
C16 C 0.42640(18) 0.16115(19) 0.1992(2) 0.1002(17) Uani 1 1 d . . . . .
H16 H 0.436460 0.182813 0.214417 0.120 Uiso 1 1 calc R U . . .
C17 C 0.43682(16) 0.15514(18) 0.1596(3) 0.108(2) Uani 1 1 d D . . . .
C18 C 0.41890(18) 0.1261(2) 0.1370(2) 0.105(2) Uani 1 1 d . . . . .
H18 H 0.425292 0.123135 0.109568 0.126 Uiso 1 1 calc R U . . .
C19 C 0.39086(17) 0.1008(2) 0.1553(2) 0.1039(19) Uani 1 1 d . . . . .
H19 H 0.379516 0.079720 0.140180 0.125 Uiso 1 1 calc R U . . .
C20 C 0.46698(17) 0.18331(18) 0.14238(18) 0.102(2) Uani 1 1 d D . . . .
Cu1 Cu 0.500000 0.250000 0.125000 0.0843(4) Uani 1 4 d S T P . .
N1 N 0.24506(12) -0.00215(12) 0.15596(12) 0.0726(9) Uani 1 1 d . . . . .
N2 N 0.24753(12) -0.07388(12) 0.18823(11) 0.0732(10) Uani 1 1 d . . . . .
N3 N 0.30138(11) 0.02725(10) 0.21292(11) 0.0664(9) Uani 1 1 d . . . . .
N4 N 0.30246(11) 0.04593(11) 0.25004(12) 0.0711(9) Uani 1 1 d . . . . .
N5 N 0.1540(2) 0.000000 0.250000 0.0986(19) Uani 1 2 d S T P . .
O1 O 0.47582(14) 0.17261(15) 0.11019(16) 0.1187(14) Uani 1 1 d . . . . .
O2 O 0.47652(12) 0.20846(12) 0.16323(13) 0.0966(11) Uani 1 1 d . . . . .
O3 O 0.19234(17) 0.000000 0.250000 0.122(2) Uani 1 2 d S T P . .
O4 O 0.13709(13) 0.01841(12) 0.27634(15) 0.1033(11) Uani 1 1 d . . . . .
Pd1 Pd 0.27464(2) -0.02344(2) 0.20340(2) 0.06789(13) 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
C1 N1 1.323(7) . ?
C1 C2 1.413(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.432(7) . ?
C5 C6 1.465(7) . ?
C6 N2 1.381(7) . ?
C6 C7 1.404(7) . ?
C7 C8 1.300(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(7) . ?
C9 H9 0.9500 . ?
C10 N2 1.390(6) . ?
C10 H10 0.9500 . ?
C11 N3 1.420(6) . ?
C11 C12 1.457(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.346(7) . ?
C12 C14 1.515(8) . ?
C13 N4 1.401(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.314(9) . ?
C14 C19 1.345(9) . ?
C15 C16 1.487(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(10) . ?
C17 C20 1.5010(14) . ?
C18 C19 1.408(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O2 1.142(7) . ?
C20 O1 1.176(7) . ?
C20 Cu1 2.565(6) . ?
Cu1 O2 2.052(3) . ?
Cu1 O2 2.052(3) 26_554 ?
Cu1 O2 2.052(3) 39_454 ?
Cu1 O2 2.052(3) 16_545 ?
N1 Pd1 2.008(4) . ?
N2 Pd1 1.988(4) . ?
N3 N4 1.395(5) . ?
N3 Pd1 1.950(3) . ?
N4 Pd1 1.970(4) 28_445 ?
N5 O4 1.219(5) . ?
N5 O4 1.219(5) 28_445 ?
N5 O3 1.287(9) . ?

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 125.6(5) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 115.5(5) . . ?
C3 C2 H2 122.3 . . ?
C1 C2 H2 122.3 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 N1 118.6(5) . . ?
C4 C5 C6 124.0(5) . . ?
N1 C5 C6 115.8(4) . . ?
N2 C6 C7 120.2(5) . . ?
N2 C6 C5 113.3(4) . . ?
C7 C6 C5 126.5(5) . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.3(5) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 120.3(4) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N3 C11 C12 108.7(4) . . ?
N3 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
C13 C12 C11 104.5(4) . . ?
C13 C12 C14 134.3(5) . . ?
C11 C12 C14 120.7(5) . . ?
C12 C13 N4 112.7(4) . . ?
C12 C13 H13 123.6 . . ?
N4 C13 H13 123.6 . . ?
C15 C14 C19 119.7(7) . . ?
C15 C14 C12 119.5(7) . . ?
C19 C14 C12 120.7(5) . . ?
C14 C15 C16 121.7(7) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 115.3(6) . . ?
C17 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 C20 122.0(7) . . ?
C16 C17 C20 116.5(6) . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 122.1(7) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
O2 C20 O1 135.8(6) . . ?
O2 C20 C17 114.8(5) . . ?
O1 C20 C17 109.4(6) . . ?
O2 C20 Cu1 51.2(3) . . ?
O1 C20 Cu1 87.1(4) . . ?
C17 C20 Cu1 158.2(4) . . ?
O2 Cu1 O2 102.6(3) . 26_554 ?
O2 Cu1 O2 113.01(15) . 39_454 ?
O2 Cu1 O2 113.01(15) 26_554 39_454 ?
O2 Cu1 O2 113.01(15) . 16_545 ?
O2 Cu1 O2 113.01(15) 26_554 16_545 ?
O2 Cu1 O2 102.6(3) 39_454 16_545 ?
O2 Cu1 C20 25.71(17) . . ?
O2 Cu1 C20 128.1(2) 26_554 . ?
O2 Cu1 C20 100.6(2) 39_454 . ?
O2 Cu1 C20 95.77(16) 16_545 . ?
O2 Cu1 C20 128.1(2) . 26_554 ?
O2 Cu1 C20 25.70(17) 26_554 26_554 ?
O2 Cu1 C20 95.78(16) 39_454 26_554 ?
O2 Cu1 C20 100.6(2) 16_545 26_554 ?
C20 Cu1 C20 153.7(3) . 26_554 ?
O2 Cu1 C20 95.78(16) . 39_454 ?
O2 Cu1 C20 100.6(2) 26_554 39_454 ?
O2 Cu1 C20 25.70(17) 39_454 39_454 ?
O2 Cu1 C20 128.1(2) 16_545 39_454 ?
C20 Cu1 C20 92.97(6) . 39_454 ?
C20 Cu1 C20 92.97(6) 26_554 39_454 ?
O2 Cu1 C20 100.6(2) . 16_545 ?
O2 Cu1 C20 95.78(16) 26_554 16_545 ?
O2 Cu1 C20 128.1(2) 39_454 16_545 ?
O2 Cu1 C20 25.70(17) 16_545 16_545 ?
C20 Cu1 C20 92.96(6) . 16_545 ?
C20 Cu1 C20 92.97(6) 26_554 16_545 ?
C20 Cu1 C20 153.7(3) 39_454 16_545 ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Pd1 130.7(4) . . ?
C5 N1 Pd1 110.8(3) . . ?
C10 N2 C6 118.0(4) . . ?
C10 N2 Pd1 126.6(3) . . ?
C6 N2 Pd1 115.4(3) . . ?
N4 N3 C11 106.5(4) . . ?
N4 N3 Pd1 123.4(3) . . ?
C11 N3 Pd1 128.6(3) . . ?
N3 N4 C13 107.3(4) . . ?
N3 N4 Pd1 121.6(3) . 28_445 ?
C13 N4 Pd1 130.2(3) . 28_445 ?
O4 N5 O4 124.5(8) . 28_445 ?
O4 N5 O3 117.8(4) . . ?
O4 N5 O3 117.8(4) 28_445 . ?
C20 O2 Cu1 103.1(4) . . ?
N3 Pd1 N4 89.20(15) . 28_445 ?
N3 Pd1 N2 174.58(15) . . ?
N4 Pd1 N2 95.39(16) 28_445 . ?
N3 Pd1 N1 92.70(15) . . ?
N4 Pd1 N1 178.05(15) 28_445 . ?
N2 Pd1 N1 82.74(16) . . ?

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
N1 C1 C2 C3 -7.7(9) . . . . ?
C1 C2 C3 C4 5.2(9) . . . . ?
C2 C3 C4 C5 -4.1(10) . . . . ?
C3 C4 C5 N1 4.3(9) . . . . ?
C3 C4 C5 C6 169.4(6) . . . . ?
C4 C5 C6 N2 -173.0(5) . . . . ?
N1 C5 C6 N2 -7.5(7) . . . . ?
C4 C5 C6 C7 9.1(9) . . . . ?
N1 C5 C6 C7 174.5(5) . . . . ?
N2 C6 C7 C8 4.6(8) . . . . ?
C5 C6 C7 C8 -177.6(6) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C7 C8 C9 C10 -3.8(9) . . . . ?
C8 C9 C10 N2 3.6(8) . . . . ?
N3 C11 C12 C13 4.6(5) . . . . ?
N3 C11 C12 C14 177.1(4) . . . . ?
C11 C12 C13 N4 -4.4(5) . . . . ?
C14 C12 C13 N4 -175.4(5) . . . . ?
C13 C12 C14 C15 -0.7(9) . . . . ?
C11 C12 C14 C15 -170.5(5) . . . . ?
C13 C12 C14 C19 176.4(6) . . . . ?
C11 C12 C14 C19 6.6(7) . . . . ?
C19 C14 C15 C16 12.1(9) . . . . ?
C12 C14 C15 C16 -170.7(5) . . . . ?
C14 C15 C16 C17 -11.4(8) . . . . ?
C15 C16 C17 C18 6.7(9) . . . . ?
C15 C16 C17 C20 -176.4(5) . . . . ?
C16 C17 C18 C19 -3.2(9) . . . . ?
C20 C17 C18 C19 -180.0(5) . . . . ?
C15 C14 C19 C18 -8.2(9) . . . . ?
C12 C14 C19 C18 174.7(5) . . . . ?
C17 C18 C19 C14 3.5(9) . . . . ?
C18 C17 C20 O2 172.4(6) . . . . ?
C16 C17 C20 O2 -4.5(8) . . . . ?
C18 C17 C20 O1 -9.8(9) . . . . ?
C16 C17 C20 O1 173.3(6) . . . . ?
C18 C17 C20 Cu1 127.4(12) . . . . ?
C16 C17 C20 Cu1 -49.5(16) . . . . ?
C2 C1 N1 C5 8.2(8) . . . . ?
C2 C1 N1 Pd1 -179.9(5) . . . . ?
C4 C5 N1 C1 -6.1(8) . . . . ?
C6 C5 N1 C1 -172.4(5) . . . . ?
C4 C5 N1 Pd1 -179.6(4) . . . . ?
C6 C5 N1 Pd1 14.1(6) . . . . ?
C9 C10 N2 C6 0.6(7) . . . . ?
C9 C10 N2 Pd1 -179.0(4) . . . . ?
C7 C6 N2 C10 -4.6(7) . . . . ?
C5 C6 N2 C10 177.2(4) . . . . ?
C7 C6 N2 Pd1 175.0(4) . . . . ?
C5 C6 N2 Pd1 -3.1(6) . . . . ?
C12 C11 N3 N4 -3.1(5) . . . . ?
C12 C11 N3 Pd1 -169.5(3) . . . . ?
C11 N3 N4 C13 0.5(4) . . . . ?
Pd1 N3 N4 C13 167.7(3) . . . . ?
C11 N3 N4 Pd1 -169.8(3) . . . 28_445 ?
Pd1 N3 N4 Pd1 -2.6(4) . . . 28_445 ?
C12 C13 N4 N3 2.6(5) . . . . ?
C12 C13 N4 Pd1 171.8(3) . . . 28_445 ?
O1 C20 O2 Cu1 22.6(10) . . . . ?
C17 C20 O2 Cu1 -160.3(4) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.044



