#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243695.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7243695
loop_
_publ_author_name
'Malaza, Siphelele S. P.'
'Mehlana, Gift'
'Cheung, Ocean'
'Hunter, Roger'
'Makhubela, Banothile C. E.'
_publ_section_title
;
 Crystalline Cu(ii) metal--organic frameworks based on a carboxamide
 pincer ligand and an NCONCON--Pd(ii) pincer complex
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7418
_journal_page_last               7424
_journal_paper_doi               10.1039/D1CE00999K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C50 H40 Cu2 N8 O16 Pd2'
_chemical_formula_weight         1348.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6662(2)
_cell_length_b                   20.91510(10)
_cell_length_c                   18.3648(2)
_cell_measurement_reflns_used    11270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.70
_cell_volume                     6703.97(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34584
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    5.496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.955
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 4400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.379(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²+45.1921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.752
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                10981
_reflns_number_total             11270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00999k2.cif
_cod_data_source_block
C:\Users\GIFTME~1\DOCUME~1\MYPHDS~1\Sphe\Sphe\bm41_sq
_cod_depositor_comments
'Adding full bibliography for 7243694--7243695.cif.'
_cod_original_cell_volume        6703.96(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7243695
_shelx_shelxl_version_number     2016/6
_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'
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 0.32672(3) -0.19662(3) 0.42163(3) 0.02674(15) Uani 1 1 d . . . . .
Pd2 Pd 0.58122(3) 0.68476(3) 0.59362(3) 0.02914(16) Uani 1 1 d . . . . .
Cu1 Cu 0.51527(7) 0.22420(6) 0.55228(7) 0.0245(3) Uani 1 1 d . . . . .
Cu2 Cu 0.37775(7) 0.25999(5) 0.44518(7) 0.0248(3) Uani 1 1 d . . . . .
O73 O 0.4177(4) 0.7705(3) 0.8685(4) 0.0317(13) Uani 1 1 d . . . . .
O36 O 0.3491(4) 0.1722(3) 0.4565(4) 0.0324(13) Uani 1 1 d . . . . .
O77 O 0.6257(4) 0.2012(3) 0.6524(4) 0.0282(12) Uani 1 1 d . . . . .
O57 O 0.4259(4) 0.3440(3) 0.4536(4) 0.0329(13) Uani 1 1 d . . . . .
O64 O 0.6253(4) 0.5980(3) 0.4213(4) 0.0364(14) Uani 1 1 d . . . . .
O72 O 0.5398(4) 0.7875(3) 0.9618(4) 0.0335(14) Uani 1 1 d . . . . .
O35 O 0.4706(4) 0.1397(3) 0.5315(4) 0.0352(14) Uani 1 1 d . . . . .
N46 N 0.6078(4) 0.7351(4) 0.5238(5) 0.0286(15) Uani 1 1 d . . . . .
O27 O 0.3063(4) -0.3896(3) 0.3811(5) 0.0403(16) Uani 1 1 d . . . . .
O20 O 0.3607(4) -0.2857(3) 0.0400(4) 0.0348(14) Uani 1 1 d . . . . .
O74 O 0.5884(5) 0.8801(3) 0.6087(5) 0.0444(18) Uani 1 1 d . . . . .
O56 O 0.5413(4) 0.3153(3) 0.5539(4) 0.0330(14) Uani 1 1 d . . . . .
O19 O 0.4714(4) -0.2405(3) 0.1280(4) 0.0373(14) Uani 1 1 d . . . . .
O90 O 0.2707(4) 0.2846(3) 0.3469(4) 0.0378(15) Uani 1 1 d . . . . .
O37 O 0.2636(4) -0.1193(3) 0.5849(5) 0.0405(16) Uani 1 1 d . . . . .
N47 N 0.5935(5) 0.6124(4) 0.5276(5) 0.0339(17) Uani 1 1 d . . . . .
N9 N 0.2856(4) -0.2499(4) 0.4769(5) 0.0295(16) Uani 1 1 d . . . . .
C28 C 0.3301(5) -0.0636(4) 0.4922(6) 0.0269(17) Uani 1 1 d . . . . .
N10 N 0.3308(5) -0.2827(3) 0.3725(5) 0.0304(16) Uani 1 1 d . . . . .
N39 N 0.5733(5) 0.7736(3) 0.6340(5) 0.0307(16) Uani 1 1 d . . . . .
C30 C 0.4263(5) 0.0128(4) 0.5047(5) 0.0323(19) Uani 1 1 d . . . . .
H30 H 0.475499 0.021882 0.512393 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2656(5) -0.2216(4) 0.5289(5) 0.0294(18) Uani 1 1 d . . . . .
C29 C 0.4054(6) -0.0493(4) 0.5066(6) 0.0341(19) Uani 1 1 d . . . . .
H29 H 0.440711 -0.082051 0.517321 0.041 Uiso 1 1 calc R U . . .
N2 N 0.3090(4) -0.1288(3) 0.4903(5) 0.0281(15) Uani 1 1 d . . . . .
C68 C 0.5105(6) 0.7889(4) 0.8233(5) 0.0278(18) Uani 1 1 d . . . . .
C34 C 0.3984(5) 0.1304(4) 0.4926(5) 0.0268(18) Uani 1 1 d . . . . .
C71 C 0.4867(5) 0.7823(4) 0.8885(6) 0.0284(18) Uani 1 1 d . . . . .
C54 C 0.6233(5) 0.4985(4) 0.5515(6) 0.0317(19) Uani 1 1 d . . . . .
H54 H 0.675442 0.507202 0.573626 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6540(6) 0.7363(5) 0.4265(7) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.669871 0.714913 0.392606 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6097(5) 0.7983(4) 0.5298(6) 0.0304(19) Uani 1 1 d . . . . .
C33 C 0.2776(5) -0.0137(4) 0.4785(6) 0.0308(18) Uani 1 1 d . . . . .
H33 H 0.228387 -0.022670 0.470548 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2486(5) -0.3512(4) 0.5002(6) 0.0313(18) Uani 1 1 d . . . . .
H7 H 0.242372 -0.394837 0.489475 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3740(6) 0.0633(4) 0.4912(6) 0.0302(19) Uani 1 1 d . . . . .
C45 C 0.6294(5) 0.7027(4) 0.4732(6) 0.0288(18) Uani 1 1 d . . . . .
C32 C 0.2997(5) 0.0489(4) 0.4768(6) 0.0316(19) Uani 1 1 d . . . . .
H32 H 0.264504 0.081781 0.465858 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5214(5) 0.4218(4) 0.5124(5) 0.0281(17) Uani 1 1 d . . . . .
C11 C 0.3070(5) -0.3326(4) 0.3999(5) 0.0276(18) Uani 1 1 d . . . . .
C48 C 0.6175(5) 0.6313(4) 0.4715(6) 0.0323(19) Uani 1 1 d . . . . .
C8 C 0.2799(5) -0.3128(4) 0.4612(5) 0.0262(17) Uani 1 1 d . . . . .
C40 C 0.5891(6) 0.8227(4) 0.5960(7) 0.0319(18) Uani 1 1 d . . . . .
C65 C 0.5534(6) 0.7866(4) 0.6978(6) 0.0297(18) Uani 1 1 d . . . . .
C6 C 0.2270(6) -0.3242(5) 0.5549(6) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.207060 -0.349982 0.581735 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5982(5) 0.4357(4) 0.5467(6) 0.0305(18) Uani 1 1 d . . . . .
H53 H 0.633899 0.402724 0.566837 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3913(5) -0.2783(4) 0.1808(6) 0.0315(19) Uani 1 1 d . . . . .
C3 C 0.2788(5) -0.1501(4) 0.5370(5) 0.0316(19) Uani 1 1 d . . . . .
C67 C 0.4581(6) 0.8041(5) 0.7424(6) 0.041(2) Uani 1 1 d . . . . .
H67 H 0.407983 0.814837 0.729903 0.049 Uiso 1 1 calc R U . . .
C55 C 0.4930(5) 0.3553(4) 0.5048(5) 0.0277(17) Uani 1 1 d . . . . .
C16 C 0.4416(5) -0.2574(5) 0.2581(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.488017 -0.239261 0.267135 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6555(7) 0.8033(5) 0.4297(7) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.670724 0.826890 0.396842 0.055 Uiso 1 1 calc R U . . .
C66 C 0.4801(6) 0.8032(5) 0.6802(6) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.445037 0.814028 0.626778 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2345(6) -0.2587(5) 0.5705(6) 0.0338(19) Uani 1 1 d . . . . .
H5 H 0.219607 -0.240217 0.606945 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4085(5) -0.2677(4) 0.1104(5) 0.0280(18) Uani 1 1 d . . . . .
C51 C 0.4679(5) 0.4722(4) 0.4826(6) 0.0318(18) Uani 1 1 d . . . . .
H51 H 0.415689 0.463192 0.458132 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3221(5) -0.3071(4) 0.1676(6) 0.0326(19) Uani 1 1 d . . . . .
H14 H 0.288541 -0.322345 0.115785 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4239(5) -0.2628(4) 0.3224(6) 0.0329(18) Uani 1 1 d . . . . .
H17 H 0.458891 -0.249502 0.374768 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3524(6) -0.2889(4) 0.3085(5) 0.0294(18) Uani 1 1 d . . . . .
C13 C 0.3036(6) -0.3129(4) 0.2314(6) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.258273 -0.332982 0.222620 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6331(6) 0.8343(5) 0.4843(7) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.634482 0.878670 0.488548 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5845(6) 0.7757(5) 0.8399(6) 0.035(2) Uani 1 1 d . . . . .
H69 H 0.620800 0.768041 0.893805 0.042 Uiso 1 1 calc R U . . .
C50 C 0.4925(6) 0.5352(4) 0.4896(6) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.457015 0.568299 0.471645 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5703(6) 0.5486(4) 0.5233(6) 0.033(2) Uani 1 1 d . . . . .
C70 C 0.6068(5) 0.7735(5) 0.7784(6) 0.039(2) Uani 1 1 d . . . . .
H70 H 0.657034 0.763430 0.791001 0.047 Uiso 1 1 calc R U . . .
N20 N 0.5165(6) 0.6178(4) 0.7652(6) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.3739(4) -0.1378(3) 0.3672(4) 0.0387(15) Uani 1 1 d . . . . .
O2 O 0.5701(4) 0.6318(3) 0.6830(4) 0.0391(15) Uani 1 1 d . . . . .
C23 C 0.5139(6) 0.6323(4) 0.6962(6) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.3455(6) -0.1227(5) 0.2912(6) 0.036(2) Uani 1 1 d . . . . .
N25 N 0.3875(6) -0.0888(5) 0.2674(6) 0.053(2) Uani 1 1 d . . . . .
C26 C 0.4354(6) 0.6458(5) 0.6238(7) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.441982 0.663663 0.579323 0.068 Uiso 1 1 calc R U . . .
H26B H 0.408019 0.675579 0.640415 0.068 Uiso 1 1 calc R U . . .
H26C H 0.406864 0.606673 0.606269 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2681(7) -0.1444(6) 0.2325(8) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.247387 -0.170441 0.260494 0.083 Uiso 1 1 calc R U . . .
H36B H 0.270886 -0.168860 0.189720 0.083 Uiso 1 1 calc R U . . .
H36C H 0.235645 -0.107896 0.208999 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5923(8) 0.6044(7) 0.8359(8) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.631967 0.612968 0.820636 0.088 Uiso 1 1 calc R U . . .
H19B H 0.594601 0.560387 0.851589 0.088 Uiso 1 1 calc R U . . .
H19C H 0.599315 0.631282 0.881262 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4524(8) 0.6185(6) 0.7833(9) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.447962 0.660083 0.802712 0.091 Uiso 1 1 calc R U . . .
H20B H 0.460482 0.587165 0.824673 0.091 Uiso 1 1 calc R U . . .
H20C H 0.406256 0.608606 0.734394 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3633(8) -0.0707(8) 0.1821(8) 0.067(4) Uani 1 1 d . . . . .
H25A H 0.388896 -0.097241 0.159724 0.101 Uiso 1 1 calc R U . . .
H25B H 0.376183 -0.026738 0.179790 0.101 Uiso 1 1 calc R U . . .
H25C H 0.308898 -0.076251 0.150824 0.101 Uiso 1 1 calc R U . . .
C37 C 0.4647(8) -0.0660(8) 0.3259(9) 0.074(4) Uani 1 1 d . . . . .
H37A H 0.460172 -0.032727 0.359430 0.111 Uiso 1 1 calc R U . . .
H37B H 0.490320 -0.049737 0.296265 0.111 Uiso 1 1 calc R U . . .
H37C H 0.493642 -0.100896 0.360212 0.111 Uiso 1 1 calc R U . . .
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'
Cu Cu -1.9646 0.5888 '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'
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
N9 Pd1 N10 80.4(3) . . ?
N9 Pd1 N2 80.9(3) . . ?
N10 Pd1 N2 161.3(3) . . ?
N9 Pd1 O1 177.5(3) . . ?
N10 Pd1 O1 101.2(3) . . ?
N2 Pd1 O1 97.4(3) . . ?
N46 Pd2 N47 82.2(3) . . ?
N46 Pd2 N39 80.3(3) . . ?
N47 Pd2 N39 162.4(3) . . ?
N46 Pd2 O2 171.0(3) . . ?
N47 Pd2 O2 99.2(3) . . ?
N39 Pd2 O2 98.4(3) . . ?
O35 Cu1 O72 89.2(3) . 2_564 ?
O35 Cu1 O56 168.3(3) . . ?
O72 Cu1 O56 88.2(3) 2_564 . ?
O35 Cu1 O19 89.4(3) . 2 ?
O72 Cu1 O19 169.4(3) 2_564 2 ?
O56 Cu1 O19 91.0(3) . 2 ?
O35 Cu1 O77 98.7(2) . . ?
O72 Cu1 O77 98.7(3) 2_564 . ?
O56 Cu1 O77 92.9(3) . . ?
O19 Cu1 O77 91.9(3) 2 . ?
O36 Cu2 O57 168.4(3) . . ?
O36 Cu2 O20 89.3(3) . 2 ?
O57 Cu2 O20 87.7(3) . 2 ?
O36 Cu2 O73 90.1(3) . 2_564 ?
O57 Cu2 O73 90.5(3) . 2_564 ?
O20 Cu2 O73 167.6(3) 2 2_564 ?
O36 Cu2 O90 95.5(3) . . ?
O57 Cu2 O90 96.0(3) . . ?
O20 Cu2 O90 100.3(3) 2 . ?
O73 Cu2 O90 92.1(3) 2_564 . ?
C71 O73 Cu2 125.2(6) . 2_565 ?
C34 O36 Cu2 121.5(6) . . ?
C55 O57 Cu2 122.3(6) . . ?
C71 O72 Cu1 119.1(6) . 2_565 ?
C34 O35 Cu1 122.6(6) . . ?
C41 N46 C45 123.2(8) . . ?
C41 N46 Pd2 120.0(6) . . ?
C45 N46 Pd2 116.7(6) . . ?
C18 O20 Cu2 118.1(6) . 2_554 ?
C55 O56 Cu1 121.3(6) . . ?
C18 O19 Cu1 126.4(6) . 2_554 ?
C48 N47 C49 116.6(8) . . ?
C48 N47 Pd2 114.3(6) . . ?
C49 N47 Pd2 128.4(6) . . ?
C4 N9 C8 124.7(8) . . ?
C4 N9 Pd1 117.3(6) . . ?
C8 N9 Pd1 118.1(6) . . ?
C33 C28 C29 119.8(8) . . ?
C33 C28 N2 121.7(8) . . ?
C29 C28 N2 118.5(8) . . ?
C11 N10 C12 122.0(7) . . ?
C11 N10 Pd1 115.6(6) . . ?
C12 N10 Pd1 122.3(6) . . ?
C40 N39 C65 119.7(7) . . ?
C40 N39 Pd2 115.5(6) . . ?
C65 N39 Pd2 124.8(5) . . ?
C29 C30 C31 120.7(9) . . ?
N9 C4 C5 119.3(8) . . ?
N9 C4 C3 114.6(8) . . ?
C5 C4 C3 126.1(8) . . ?
C30 C29 C28 119.9(8) . . ?
C3 N2 C28 121.4(7) . . ?
C3 N2 Pd1 115.0(6) . . ?
C28 N2 Pd1 123.5(6) . . ?
C69 C68 C67 117.9(8) . . ?
C69 C68 C71 120.1(8) . . ?
C67 C68 C71 121.8(8) . . ?
O36 C34 O35 125.6(8) . . ?
O36 C34 C31 119.3(8) . . ?
O35 C34 C31 115.0(8) . . ?
O73 C71 O72 125.2(8) . . ?
O73 C71 C68 118.9(8) . . ?
O72 C71 C68 115.9(8) . . ?
C53 C54 C49 120.1(9) . . ?
C45 C44 C43 119.9(10) . . ?
N46 C41 C42 120.5(9) . . ?
N46 C41 C40 113.1(7) . . ?
C42 C41 C40 126.3(8) . . ?
C32 C33 C28 119.6(8) . . ?
C6 C7 C8 119.7(8) . . ?
C32 C31 C30 119.1(8) . . ?
C32 C31 C34 120.8(8) . . ?
C30 C31 C34 120.1(8) . . ?
C44 C45 N46 119.0(9) . . ?
C44 C45 C48 126.6(8) . . ?
N46 C45 C48 114.3(7) . . ?
C33 C32 C31 120.9(8) . . ?
C53 C52 C51 119.2(8) . . ?
C53 C52 C55 121.9(8) . . ?
C51 C52 C55 118.9(8) . . ?
O27 C11 N10 127.4(9) . . ?
O27 C11 C8 120.7(8) . . ?
N10 C11 C8 111.9(7) . . ?
O64 C48 N47 127.4(9) . . ?
O64 C48 C45 120.6(8) . . ?
N47 C48 C45 111.9(7) . . ?
N9 C8 C7 117.9(8) . . ?
N9 C8 C11 114.0(7) . . ?
C7 C8 C11 128.1(8) . . ?
O74 C40 N39 128.2(10) . . ?
O74 C40 C41 120.6(8) . . ?
N39 C40 C41 111.2(8) . . ?
C66 C65 C70 119.8(9) . . ?
C66 C65 N39 120.9(9) . . ?
C70 C65 N39 118.7(8) . . ?
C7 C6 C5 120.9(8) . . ?
C52 C53 C54 120.7(8) . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 C18 120.2(9) . . ?
C14 C15 C18 120.2(8) . . ?
O37 C3 N2 127.8(9) . . ?
O37 C3 C4 120.0(8) . . ?
N2 C3 C4 112.2(7) . . ?
C66 C67 C68 120.7(9) . . ?
O57 C55 O56 126.7(8) . . ?
O57 C55 C52 118.2(8) . . ?
O56 C55 C52 115.0(8) . . ?
C15 C16 C17 120.8(9) . . ?
C44 C43 C42 118.6(9) . . ?
C65 C66 C67 120.0(9) . . ?
C6 C5 C4 117.5(8) . . ?
O20 C18 O19 125.5(8) . . ?
O20 C18 C15 119.0(8) . . ?
O19 C18 C15 115.6(8) . . ?
C50 C51 C52 120.4(8) . . ?
C13 C14 C15 120.3(9) . . ?
C16 C17 C12 119.8(8) . . ?
C13 C12 C17 119.1(8) . . ?
C13 C12 N10 122.9(9) . . ?
C17 C12 N10 117.6(8) . . ?
C14 C13 C12 120.3(9) . . ?
C41 C42 C43 118.9(9) . . ?
C68 C69 C70 121.8(9) . . ?
C49 C50 C51 119.9(8) . . ?
C50 C49 C54 119.6(8) . . ?
C50 C49 N47 118.7(9) . . ?
C54 C49 N47 121.7(9) . . ?
C69 C70 C65 119.6(9) . . ?
C23 N20 C20 125.8(11) . . ?
C23 N20 C19 118.4(9) . . ?
C20 N20 C19 115.6(10) . . ?
C24 O1 Pd1 127.6(6) . . ?
C23 O2 Pd2 125.5(7) . . ?
O2 C23 N20 124.2(10) . . ?
O2 C23 C26 117.8(9) . . ?
N20 C23 C26 117.8(9) . . ?
O1 C24 N25 118.3(10) . . ?
O1 C24 C36 120.3(9) . . ?
N25 C24 C36 121.4(10) . . ?
C24 N25 C25 123.7(10) . . ?
C24 N25 C37 121.8(10) . . ?
C25 N25 C37 114.5(10) . . ?
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 N9 1.919(8) . ?
Pd1 N10 2.032(7) . ?
Pd1 N2 2.033(7) . ?
Pd1 O1 2.055(6) . ?
Pd2 N46 1.910(7) . ?
Pd2 N47 2.022(8) . ?
Pd2 N39 2.034(7) . ?
Pd2 O2 2.074(7) . ?
Cu1 O35 1.932(6) . ?
Cu1 O72 1.948(6) 2_564 ?
Cu1 O56 1.970(6) . ?
Cu1 O19 1.976(6) 2 ?
Cu1 O77 2.155(6) . ?
Cu2 O36 1.960(6) . ?
Cu2 O57 1.968(6) . ?
Cu2 O20 1.994(6) 2 ?
Cu2 O73 2.007(6) 2_564 ?
Cu2 O90 2.110(6) . ?
O73 C71 1.256(11) . ?
O36 C34 1.246(11) . ?
O57 C55 1.240(11) . ?
O64 C48 1.221(11) . ?
O72 C71 1.272(11) . ?
O35 C34 1.276(11) . ?
N46 C41 1.324(12) . ?
N46 C45 1.367(11) . ?
O27 C11 1.239(11) . ?
O20 C18 1.256(11) . ?
O74 C40 1.223(11) . ?
O56 C55 1.275(11) . ?
O19 C18 1.260(11) . ?
O37 C3 1.233(11) . ?
N47 C48 1.374(12) . ?
N47 C49 1.401(11) . ?
N9 C4 1.329(11) . ?
N9 C8 1.341(11) . ?
C28 C33 1.406(13) . ?
C28 C29 1.411(13) . ?
C28 N2 1.422(11) . ?
N10 C11 1.335(11) . ?
N10 C12 1.428(11) . ?
N39 C40 1.356(11) . ?
N39 C65 1.422(11) . ?
C30 C29 1.367(13) . ?
C30 C31 1.415(13) . ?
C4 C5 1.411(13) . ?
C4 C3 1.512(13) . ?
N2 C3 1.324(12) . ?
C68 C69 1.371(14) . ?
C68 C67 1.400(14) . ?
C68 C71 1.480(12) . ?
C34 C31 1.478(12) . ?
C54 C53 1.392(13) . ?
C54 C49 1.398(14) . ?
C44 C45 1.358(13) . ?
C44 C43 1.402(15) . ?
C41 C42 1.355(14) . ?
C41 C40 1.535(14) . ?
C33 C32 1.384(13) . ?
C7 C6 1.380(13) . ?
C7 C8 1.394(12) . ?
C31 C32 1.393(14) . ?
C45 C48 1.509(13) . ?
C52 C53 1.374(13) . ?
C52 C51 1.409(13) . ?
C52 C55 1.483(12) . ?
C11 C8 1.509(12) . ?
C65 C66 1.368(14) . ?
C65 C70 1.392(14) . ?
C6 C5 1.391(14) . ?
C15 C16 1.375(14) . ?
C15 C14 1.404(13) . ?
C15 C18 1.495(12) . ?
C67 C66 1.397(13) . ?
C16 C17 1.382(13) . ?
C43 C42 1.424(15) . ?
C51 C50 1.389(13) . ?
C14 C13 1.383(14) . ?
C17 C12 1.417(13) . ?
C12 C13 1.387(14) . ?
C69 C70 1.386(13) . ?
C50 C49 1.389(14) . ?
N20 C23 1.281(13) . ?
N20 C20 1.442(15) . ?
N20 C19 1.485(16) . ?
O1 C24 1.283(12) . ?
O2 C23 1.235(11) . ?
C23 C26 1.530(15) . ?
C24 N25 1.307(13) . ?
C24 C36 1.474(16) . ?
N25 C25 1.461(15) . ?
N25 C37 1.477(17) . ?
