# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_csp_db-1
_database_code_depnum_ccdc_archive 'CCDC 1986176'
loop_
_audit_author_name
_audit_author_address
'Niladri Bihari Debata'
;C V Raman College of Engineering 
India
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H48 Cu2 N16 O2 Pd2, 2(N O3), O'
_chemical_formula_sum            'C40 H48 Cu2 N18 O9 Pd2'
_chemical_formula_weight         1264.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.6397(5)
_cell_length_b                   10.4800(2)
_cell_length_c                   26.8204(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.348(2)
_cell_angle_gamma                90
_cell_volume                     5892.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.616
_cell_measurement_theta_min      3.402
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.165
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4840
_reflns_number_total             6031
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+11.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B)
2.b Ternary CH refined with riding coordinates:
 N6(H6), N5(H5)
2.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,H15B)
2.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C19(H19), C12(H12), C4(H4), C1(H1), C10(H10), C2(H2),
 C3(H3), C8(H8), C9(H9), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.43847(2) 0.72762(4) 0.47071(2) 0.05701(17) Uani 1 1 d . . . . .
Cu1 Cu 0.17500(3) 0.53846(8) 0.35636(3) 0.0574(2) Uani 1 1 d . . . . .
N7 N 0.1298(2) 0.5762(5) 0.41013(17) 0.0604(10) Uani 1 1 d . . . . .
N8 N 0.0822(2) 0.6347(5) 0.46973(16) 0.0578(10) Uani 1 1 d . . . . .
N3 N 0.3627(2) 0.6436(5) 0.42334(17) 0.0629(11) Uani 1 1 d . . . . .
N4 N 0.2645(2) 0.5868(5) 0.38561(18) 0.0665(12) Uani 1 1 d . . . . .
N1 N 0.5177(2) 0.8125(5) 0.51322(19) 0.0648(11) Uani 1 1 d . . . . .
N2 N 0.4657(3) 0.8242(5) 0.41417(19) 0.0703(13) Uani 1 1 d . . . . .
N6 N 0.0973(3) 0.4280(6) 0.3280(2) 0.0816(16) Uani 1 1 d . . . . .
H6 H 0.066045 0.477820 0.302760 0.098 Uiso 1 1 calc R U . . .
C20 C 0.1293(3) 0.6589(5) 0.4474(2) 0.0599(12) Uani 1 1 d . . . . .
H20 H 0.158210 0.725512 0.456777 0.072 Uiso 1 1 calc R U . . .
C18 C 0.0787(3) 0.4967(6) 0.4079(2) 0.0636(13) Uani 1 1 d . . . . .
C11 C 0.3017(3) 0.6644(6) 0.4200(2) 0.0615(13) Uani 1 1 d . . . . .
H11 H 0.286415 0.725410 0.439065 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5503(3) 0.8851(6) 0.4857(3) 0.0714(15) Uani 1 1 d . . . . .
C19 C 0.0499(3) 0.5320(6) 0.4451(2) 0.0674(15) Uani 1 1 d . . . . .
H19 H 0.014633 0.493160 0.452601 0.081 Uiso 1 1 calc R U . . .
N9 N 0.4702(4) 0.3421(11) 0.3059(3) 0.112(3) Uani 1 1 d . . . . .
N5 N 0.2118(3) 0.4482(8) 0.3034(3) 0.105(2) Uani 1 1 d . . . . .
H5 H 0.214592 0.511869 0.277327 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3654(3) 0.5453(7) 0.3896(2) 0.0756(17) Uani 1 1 d . . . . .
H12 H 0.402414 0.509582 0.383976 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5197(3) 0.8900(6) 0.4296(3) 0.0725(16) Uani 1 1 d . . . . .
C4 C 0.6038(4) 0.9469(8) 0.5081(4) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.624725 0.996268 0.488567 0.114 Uiso 1 1 calc R U . . .
C13 C 0.3059(3) 0.5101(7) 0.3666(2) 0.0744(16) Uani 1 1 d . . . . .
C1 C 0.5411(3) 0.8025(7) 0.5644(3) 0.0716(15) Uani 1 1 d . . . . .
H1 H 0.519330 0.753600 0.583402 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0687(4) 0.3903(7) 0.3695(2) 0.0821(19) Uani 1 1 d . . . . .
H17A H 0.088551 0.312749 0.385715 0.099 Uiso 1 1 calc R U . . .
H17B H 0.023439 0.374314 0.356120 0.099 Uiso 1 1 calc R U . . .
C10 C 0.4334(4) 0.8243(8) 0.3641(2) 0.0825(19) Uani 1 1 d . . . . .
H10 H 0.395077 0.779775 0.354333 0.099 Uiso 1 1 calc R U . . .
C2 C 0.5968(4) 0.8631(8) 0.5893(3) 0.092(2) Uani 1 1 d . . . . .
H2 H 0.613016 0.854207 0.624616 0.110 Uiso 1 1 calc R U . . .
O3 O 0.4894(5) 0.4133(11) 0.2777(3) 0.186(5) Uani 1 1 d . . . . .
O4 O 0.1324(5) 0.7072(8) 0.3050(3) 0.158(3) Uani 1 1 d . . . . .
H4A H 0.147736 0.721553 0.273207 0.237 Uiso 1 1 d R U . . .
H4B H 0.144084 0.791490 0.320663 0.237 Uiso 1 1 d R U . . .
O2 O 0.4207(4) 0.3489(11) 0.3166(3) 0.174(4) Uani 1 1 d . . . . .
C3 C 0.6279(4) 0.9371(8) 0.5607(4) 0.102(3) Uani 1 1 d . . . . .
H3 H 0.664982 0.980407 0.576717 0.122 Uiso 1 1 calc R U . . .
C8 C 0.5124(5) 0.9534(8) 0.3428(3) 0.105(3) Uani 1 1 d . . . . .
H8 H 0.529021 0.994908 0.318313 0.126 Uiso 1 1 calc R U . . .
C9 C 0.4552(5) 0.8876(9) 0.3273(3) 0.103(3) Uani 1 1 d . . . . .
H9 H 0.432377 0.886621 0.293021 0.123 Uiso 1 1 calc R U . . .
O1 O 0.5068(5) 0.2572(10) 0.3208(5) 0.179(4) Uani 1 1 d . . . . .
C7 C 0.5458(5) 0.9580(7) 0.3952(4) 0.105(3) Uani 1 1 d . . . . .
H7 H 0.583433 1.004305 0.406242 0.126 Uiso 1 1 calc R U . . .
C14 C 0.2762(4) 0.4112(9) 0.3282(3) 0.104(3) Uani 1 1 d . . . . .
H14A H 0.300751 0.402068 0.302697 0.125 Uiso 1 1 calc R U . . .
H14B H 0.275998 0.329699 0.345289 0.125 Uiso 1 1 calc R U . . .
C16 C 0.1200(7) 0.3211(13) 0.3010(5) 0.168(6) Uani 1 1 d . . . . .
H16A H 0.135796 0.253912 0.325777 0.201 Uiso 1 1 calc R U . . .
H16B H 0.083999 0.286981 0.275452 0.201 Uiso 1 1 calc R U . . .
C15 C 0.1659(5) 0.3516(15) 0.2777(6) 0.188(8) Uani 1 1 d . . . . .
H15A H 0.145892 0.381847 0.243307 0.226 Uiso 1 1 calc R U . . .
H15B H 0.189317 0.274578 0.274098 0.226 Uiso 1 1 calc R U . . .
O5 O 0.250000 0.8964(7) 0.500000 0.098(2) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N8 2.013(4) 2_556 ?
Pd1 N3 2.011(5) . ?
Pd1 N1 2.016(5) . ?
Pd1 N2 2.028(5) . ?
Cu1 N7 1.973(5) . ?
Cu1 N4 1.967(5) . ?
Cu1 N6 2.028(5) . ?
Cu1 N5 2.025(6) . ?
Cu1 O4 2.290(7) . ?
N7 C20 1.326(7) . ?
N7 C18 1.374(7) . ?
N8 C20 1.327(7) . ?
N8 C19 1.362(7) . ?
N3 C11 1.319(7) . ?
N3 C12 1.382(7) . ?
N4 C11 1.338(7) . ?
N4 C13 1.391(7) . ?
N1 C5 1.371(8) . ?
N1 C1 1.344(8) . ?
N2 C6 1.332(8) . ?
N2 C10 1.352(8) . ?
N6 H6 0.9800 . ?
N6 C17 1.457(8) . ?
N6 C16 1.482(12) . ?
C20 H20 0.9300 . ?
C18 C19 1.353(8) . ?
C18 C17 1.496(8) . ?
C11 H11 0.9300 . ?
C5 C6 1.487(9) . ?
C5 C4 1.334(10) . ?
C19 H19 0.9300 . ?
N9 O3 1.206(11) . ?
N9 O2 1.178(10) . ?
N9 O1 1.192(12) . ?
N5 H5 0.9800 . ?
N5 C14 1.441(10) . ?
N5 C15 1.465(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.334(9) . ?
C6 C7 1.391(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.379(12) . ?
C13 C14 1.490(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.365(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(11) . ?
O4 H4A 1.0005 . ?
O4 H4B 0.9831 . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.389(13) . ?
C8 C7 1.415(13) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.338(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
N8 Pd1 N1 95.2(2) 2_556 . ?
N8 Pd1 N2 175.8(2) 2_556 . ?
N3 Pd1 N8 89.02(19) . 2_556 ?
N3 Pd1 N1 175.26(19) . . ?
N3 Pd1 N2 95.1(2) . . ?
N1 Pd1 N2 80.7(2) . . ?
N7 Cu1 N6 82.7(2) . . ?
N7 Cu1 N5 163.3(3) . . ?
N7 Cu1 O4 94.9(3) . . ?
N4 Cu1 N7 105.93(19) . . ?
N4 Cu1 N6 160.0(2) . . ?
N4 Cu1 N5 83.1(2) . . ?
N4 Cu1 O4 104.5(3) . . ?
N6 Cu1 O4 92.4(3) . . ?
N5 Cu1 N6 84.5(2) . . ?
N5 Cu1 O4 96.2(3) . . ?
C20 N7 Cu1 141.4(4) . . ?
C20 N7 C18 105.8(5) . . ?
C18 N7 Cu1 112.7(4) . . ?
C20 N8 Pd1 127.7(4) . 2_556 ?
C20 N8 C19 106.9(5) . . ?
C19 N8 Pd1 125.4(4) . 2_556 ?
C11 N3 Pd1 128.1(4) . . ?
C11 N3 C12 106.4(5) . . ?
C12 N3 Pd1 125.4(4) . . ?
C11 N4 Cu1 142.7(4) . . ?
C11 N4 C13 105.7(5) . . ?
C13 N4 Cu1 111.4(4) . . ?
C5 N1 Pd1 114.8(4) . . ?
C1 N1 Pd1 126.6(4) . . ?
C1 N1 C5 118.6(5) . . ?
C6 N2 Pd1 114.9(4) . . ?
C6 N2 C10 120.4(6) . . ?
C10 N2 Pd1 124.7(5) . . ?
Cu1 N6 H6 108.7 . . ?
C17 N6 Cu1 109.8(4) . . ?
C17 N6 H6 108.7 . . ?
C17 N6 C16 115.0(7) . . ?
C16 N6 Cu1 105.7(6) . . ?
C16 N6 H6 108.7 . . ?
N7 C20 N8 111.5(5) . . ?
N7 C20 H20 124.3 . . ?
N8 C20 H20 124.3 . . ?
N7 C18 C17 117.4(5) . . ?
C19 C18 N7 108.3(5) . . ?
C19 C18 C17 134.2(6) . . ?
N3 C11 N4 111.6(5) . . ?
N3 C11 H11 124.2 . . ?
N4 C11 H11 124.2 . . ?
N1 C5 C6 113.9(5) . . ?
C4 C5 N1 122.1(7) . . ?
C4 C5 C6 124.0(7) . . ?
N8 C19 H19 126.3 . . ?
C18 C19 N8 107.4(5) . . ?
C18 C19 H19 126.3 . . ?
O2 N9 O3 126.1(14) . . ?
O2 N9 O1 122.1(12) . . ?
O1 N9 O3 111.7(11) . . ?
Cu1 N5 H5 106.7 . . ?
C14 N5 Cu1 107.8(4) . . ?
C14 N5 H5 106.7 . . ?
C14 N5 C15 119.7(8) . . ?
C15 N5 Cu1 108.4(6) . . ?
C15 N5 H5 106.7 . . ?
N3 C12 H12 125.8 . . ?
C13 C12 N3 108.5(5) . . ?
C13 C12 H12 125.8 . . ?
N2 C6 C5 115.7(5) . . ?
N2 C6 C7 122.0(7) . . ?
C7 C6 C5 122.4(7) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.4(8) . . ?
C3 C4 H4 120.3 . . ?
N4 C13 C14 116.6(6) . . ?
C12 C13 N4 107.8(5) . . ?
C12 C13 C14 135.6(6) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.3 . . ?
N6 C17 C18 107.9(5) . . ?
N6 C17 H17A 110.1 . . ?
N6 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C9 122.1(8) . . ?
C9 C10 H10 118.9 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.5(8) . . ?
C3 C2 H2 120.7 . . ?
Cu1 O4 H4A 117.4 . . ?
Cu1 O4 H4B 114.5 . . ?
H4A O4 H4B 97.2 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 117.9(8) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C6 C7 C8 116.7(9) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
N5 C14 C13 109.6(6) . . ?
N5 C14 H14A 109.8 . . ?
N5 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N6 C16 H16A 108.5 . . ?
N6 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C15 C16 N6 115.0(10) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
N5 C15 H15A 108.3 . . ?
N5 C15 H15B 108.3 . . ?
C16 C15 N5 116.1(9) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?

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
Pd1 N8 C20 N7 178.2(4) 2_556 . . . ?
Pd1 N8 C19 C18 -179.4(4) 2_556 . . . ?
Pd1 N3 C11 N4 -177.2(4) . . . . ?
Pd1 N3 C12 C13 176.9(5) . . . . ?
Pd1 N1 C5 C6 1.6(7) . . . . ?
Pd1 N1 C5 C4 -179.7(6) . . . . ?
Pd1 N1 C1 C2 178.6(5) . . . . ?
Pd1 N2 C6 C5 -1.6(7) . . . . ?
Pd1 N2 C6 C7 178.0(5) . . . . ?
Pd1 N2 C10 C9 -177.7(6) . . . . ?
Cu1 N7 C20 N8 176.7(5) . . . . ?
Cu1 N7 C18 C19 -178.4(4) . . . . ?
Cu1 N7 C18 C17 5.0(7) . . . . ?
Cu1 N4 C11 N3 176.3(5) . . . . ?
Cu1 N4 C13 C12 -177.6(5) . . . . ?
Cu1 N4 C13 C14 1.3(8) . . . . ?
Cu1 N6 C17 C18 32.9(7) . . . . ?
Cu1 N6 C16 C15 -34.7(15) . . . . ?
Cu1 N5 C14 C13 -35.1(9) . . . . ?
Cu1 N5 C15 C16 -15.6(18) . . . . ?
N7 C18 C19 N8 1.3(7) . . . . ?
N7 C18 C17 N6 -25.6(8) . . . . ?
N3 C12 C13 N4 0.1(8) . . . . ?
N3 C12 C13 C14 -178.5(9) . . . . ?
N4 C13 C14 N5 23.3(11) . . . . ?
N1 C5 C6 N2 0.0(8) . . . . ?
N1 C5 C6 C7 -179.5(6) . . . . ?
N1 C5 C4 C3 0.7(11) . . . . ?
N1 C1 C2 C3 1.2(11) . . . . ?
N2 C6 C7 C8 -0.4(10) . . . . ?
N2 C10 C9 C8 0.0(12) . . . . ?
N6 C16 C15 N5 35(2) . . . . ?
C20 N7 C18 C19 -1.8(7) . . . . ?
C20 N7 C18 C17 -178.3(6) . . . . ?
C20 N8 C19 C18 -0.3(7) . . . . ?
C18 N7 C20 N8 1.7(7) . . . . ?
C11 N3 C12 C13 0.4(8) . . . . ?
C11 N4 C13 C12 -0.6(8) . . . . ?
C11 N4 C13 C14 178.3(7) . . . . ?
C5 N1 C1 C2 -0.1(9) . . . . ?
C5 C6 C7 C8 179.1(7) . . . . ?
C5 C4 C3 C2 0.5(12) . . . . ?
C19 N8 C20 N7 -0.9(7) . . . . ?
C19 C18 C17 N6 159.0(7) . . . . ?
C12 N3 C11 N4 -0.9(7) . . . . ?
C12 C13 C14 N5 -158.2(9) . . . . ?
C6 N2 C10 C9 2.0(11) . . . . ?
C6 C5 C4 C3 179.2(7) . . . . ?
C4 C5 C6 N2 -178.6(7) . . . . ?
C4 C5 C6 C7 1.8(11) . . . . ?
C13 N4 C11 N3 0.9(7) . . . . ?
C1 N1 C5 C6 -179.5(5) . . . . ?
C1 N1 C5 C4 -0.9(9) . . . . ?
C1 C2 C3 C4 -1.4(12) . . . . ?
C17 N6 C16 C15 -155.9(12) . . . . ?
C17 C18 C19 N8 177.0(7) . . . . ?
C10 N2 C6 C5 178.8(6) . . . . ?
C10 N2 C6 C7 -1.7(10) . . . . ?
C9 C8 C7 C6 2.3(12) . . . . ?
C7 C8 C9 C10 -2.1(13) . . . . ?
C14 N5 C15 C16 108.5(15) . . . . ?
C16 N6 C17 C18 151.8(8) . . . . ?
C15 N5 C14 C13 -159.5(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.750 0.274 789.7 238.7 '8 acetone'
2 0.750 0.250 0.774 789.7 238.7 '8 acetone'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
