#------------------------------------------------------------------------------
#$Date: 2025-12-12 00:29:41 +0100 (Fri 12 de Dec de 2025) $
#$Revision: 304178 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576415.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_1576415
loop_
_publ_author_name
'Parbin, Minaz'
'Sivalingam, Vellaiyadevan'
'Venkatachalam, Ramkumar'
'Chand, Dillip Kumar'
_publ_section_title
;
 Conformational Adaptability Enabled Higher-Order Self-Sorting Processes
 in Coordination Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05568G
_journal_year                    2026
_chemical_formula_moiety
'C80 H52 N12 O4 Pd2,C4 H10 O,C2 H6 O S,N O3,2(C7H8),1(C4H10O),2(C2H6OS)'
_chemical_formula_sum            'C108 H106 N13 O12 Pd2 S3'
_chemical_formula_weight         2087.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2025/1
_audit_update_record
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.422(5)
_cell_length_b                   19.921(3)
_cell_length_c                   12.7873(18)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      2.51
_cell_volume                     9533(2)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'ORTEP-3 (version 2023.1)(Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2019)'
_computing_structure_solution    'Bruker D8 QUEST'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            173960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.837
_diffrn_reflns_theta_max         18.837
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker,2018)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       Block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0961P)²+55.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3108
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05568g2.cif
_cod_data_source_block           Minaz-1D
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1576415
_shelx_shelxl_version_number     2025/1
_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.
;
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C1 C 0.8686(3) 0.8430(7) 0.6577(9) 0.066(4) Uani 1 1 d . . . . .
H1 H 0.892909 0.830036 0.649528 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8604(3) 0.8844(7) 0.7378(10) 0.078(4) Uani 1 1 d . . . . .
H2 H 0.878465 0.901276 0.782966 0.094 Uiso 1 1 calc R U . . .
C3 C 0.8249(4) 0.9015(7) 0.7521(9) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.818285 0.929261 0.809325 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7990(3) 0.8786(6) 0.6840(9) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.8111(3) 0.8365(6) 0.6009(8) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.794229 0.820296 0.551595 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7614(4) 0.8893(6) 0.6954(8) 0.064(3) Uani 1 1 d . . . . .
C7 C 0.7298(4) 0.8928(6) 0.7051(9) 0.072(4) Uani 1 1 d . . . . .
C8 C 0.6946(4) 0.8952(7) 0.7171(9) 0.079(4) Uani 1 1 d . . . . .
C9 C 0.6633(4) 0.8917(6) 0.7323(9) 0.079(4) Uani 1 1 d . . . . .
C10 C 0.6235(3) 0.8808(7) 0.7520(11) 0.073(4) Uani 1 1 d . . . . .
C11 C 0.6084(4) 0.9177(8) 0.8361(12) 0.103(5) Uani 1 1 d . . . . .
H11 H 0.621517 0.950514 0.873882 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5732(4) 0.9024(9) 0.8589(12) 0.113(6) Uani 1 1 d . . . . .
H12 H 0.561317 0.925261 0.914093 0.135 Uiso 1 1 calc R U . . .
C13 C 0.5553(3) 0.8547(8) 0.8028(12) 0.091(4) Uani 1 1 d . . . . .
H13 H 0.531294 0.844615 0.820570 0.109 Uiso 1 1 calc R U . . .
C14 C 0.6039(4) 0.8357(7) 0.6968(9) 0.071(4) Uani 1 1 d . . . . .
H14 H 0.614260 0.813739 0.638097 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4824(4) 0.6592(7) 0.6014(10) 0.076(4) Uani 1 1 d . . . . .
H15 H 0.471914 0.681196 0.659826 0.091 Uiso 1 1 calc R U . . .
C16 C 0.4640(3) 0.6107(8) 0.5508(11) 0.079(4) Uani 1 1 d . . . . .
H16 H 0.440337 0.600353 0.572110 0.095 Uiso 1 1 calc R U . . .
C17 C 0.4787(3) 0.5767(6) 0.4708(10) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.465611 0.542003 0.437362 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5126(3) 0.5921(7) 0.4372(10) 0.066(3) Uani 1 1 d . . . . .
C19 C 0.5293(3) 0.6449(8) 0.4902(11) 0.074(4) Uani 1 1 d . . . . .
H19 H 0.552250 0.658520 0.466991 0.089 Uiso 1 1 calc R U . . .
C20 C 0.5163(3) 0.5333(7) 0.2696(10) 0.068(3) Uani 1 1 d . . . . .
C21 C 0.5410(3) 0.5076(7) 0.1889(11) 0.077(4) Uani 1 1 d . . . . .
C22 C 0.5256(3) 0.4654(8) 0.1154(12) 0.092(4) Uani 1 1 d . . . . .
H22 H 0.500921 0.454842 0.121057 0.110 Uiso 1 1 calc R U . . .
C23 C 0.5448(4) 0.4386(8) 0.0356(13) 0.105(5) Uani 1 1 d . . . . .
H23 H 0.533889 0.408315 -0.011981 0.126 Uiso 1 1 calc R U . . .
C24 C 0.5816(3) 0.4562(7) 0.0234(10) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.595155 0.438021 -0.032566 0.095 Uiso 1 1 calc R U . . .
C25 C 0.5975(3) 0.5008(7) 0.0950(10) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.5770(3) 0.5251(6) 0.1765(10) 0.071(4) Uani 1 1 d . . . . .
H26 H 0.587704 0.554691 0.225697 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6337(3) 0.5157(6) 0.0846(8) 0.066(4) Uani 1 1 d . . . . .
C28 C 0.6650(4) 0.5229(6) 0.0669(8) 0.068(4) Uani 1 1 d . . . . .
C29 C 0.7032(3) 0.5267(6) 0.0474(10) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.7166(3) 0.4995(7) -0.0435(9) 0.075(4) Uani 1 1 d . . . . .
H30 H 0.700817 0.480431 -0.093469 0.090 Uiso 1 1 calc R U . . .
C31 C 0.7523(4) 0.5000(7) -0.0619(9) 0.085(4) Uani 1 1 d . . . . .
H31 H 0.761475 0.481739 -0.125100 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7760(3) 0.5278(6) 0.0133(10) 0.073(4) Uani 1 1 d . . . . .
H32 H 0.801058 0.526088 0.001774 0.087 Uiso 1 1 calc R U . . .
C33 C 0.7628(3) 0.5574(6) 0.1031(9) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.7260(3) 0.5550(6) 0.1181(9) 0.062(3) Uani 1 1 d . . . . .
H34 H 0.716289 0.573872 0.180196 0.075 Uiso 1 1 calc R U . . .
C35 C 0.7860(3) 0.5855(6) 0.1857(9) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.8485(3) 0.6065(6) 0.2381(9) 0.063(3) Uani 1 1 d . . . . .
C37 C 0.8840(3) 0.5888(6) 0.2165(8) 0.067(3) Uani 1 1 d . . . . .
H37 H 0.889341 0.556626 0.164023 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9112(3) 0.6190(7) 0.2727(10) 0.072(4) Uani 1 1 d . . . . .
H38 H 0.935409 0.607697 0.258970 0.087 Uiso 1 1 calc R U . . .
C39 C 0.9030(3) 0.6652(6) 0.3484(9) 0.067(3) Uani 1 1 d . . . . .
H39 H 0.921784 0.687244 0.384883 0.081 Uiso 1 1 calc R U . . .
C40 C 0.8416(3) 0.6526(6) 0.3193(8) 0.052(3) Uani 1 1 d . . . . .
H40 H 0.817581 0.663890 0.336187 0.062 Uiso 1 1 calc R U . . .
C41 C 0.7165(4) 0.6844(8) 0.4297(13) 0.132(6) Uani 1 1 d . . . . .
H41A H 0.692170 0.683032 0.401272 0.198 Uiso 1 1 calc R U . . .
H41B H 0.728644 0.641979 0.414631 0.198 Uiso 1 1 calc R U . . .
H41C H 0.715393 0.691228 0.505583 0.198 Uiso 1 1 calc R U . . .
C42 C 0.5107(9) 0.750000 0.264(2) 0.221(18) Uani 1 2 d S T P . .
H42A H 0.534546 0.750000 0.295597 0.332 Uiso 1 2 calc R U P . .
H42B H 0.497653 0.790167 0.286111 0.332 Uiso 0.5 1 calc R U P . .
H42C H 0.497653 0.709833 0.286111 0.332 Uiso 0.5 1 calc R U P . .
C43 C 0.5142(6) 0.750000 0.148(3) 0.160(12) Uani 1 2 d S T P . .
C44 C 0.5322(6) 0.6908(9) 0.1039(17) 0.173(8) Uani 1 1 d . . . . .
H44A H 0.557464 0.691509 0.123491 0.259 Uiso 1 1 calc R U . . .
H44B H 0.520947 0.650012 0.131425 0.259 Uiso 1 1 calc R U . . .
H44C H 0.530023 0.691402 0.027505 0.259 Uiso 1 1 calc R U . . .
N1 N 0.8451(3) 0.8193(5) 0.5901(6) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.5707(3) 0.8220(5) 0.7238(8) 0.070(3) Uani 1 1 d . . . . .
N3 N 0.5153(3) 0.6765(5) 0.5694(8) 0.065(3) Uani 1 1 d . . . . .
N4 N 0.5312(2) 0.5640(6) 0.3537(8) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.554721 0.566258 0.355678 0.092 Uiso 1 1 calc R U . . .
N5 N 0.8219(3) 0.5787(5) 0.1734(7) 0.068(3) Uani 1 1 d . . . . .
H5A H 0.829192 0.554598 0.119885 0.082 Uiso 1 1 calc R U . . .
N6 N 0.8681(2) 0.6802(5) 0.3721(7) 0.056(2) Uani 1 1 d . . . . .
N7 N 0.4564(5) 0.750000 0.8586(14) 0.085(5) Uani 1 2 d S T P . .
O1 O 0.4839(2) 0.5277(5) 0.2612(7) 0.114(4) Uani 1 1 d . . . . .
O2 O 0.77326(18) 0.6128(4) 0.2599(6) 0.075(2) Uani 1 1 d . . . . .
O3 O 0.7768(2) 0.750000 0.4189(8) 0.070(3) Uani 1 2 d S T P . .
O4 O 0.4886(4) 0.750000 0.8524(11) 0.123(6) Uani 1 2 d S T P . .
O5 O 0.4388(3) 0.750000 0.9404(10) 0.097(4) Uani 1 2 d S T P . .
O6 O 0.4381(4) 0.750000 0.7738(12) 0.110(4) Uani 1 2 d S T P . .
O7 O 0.4787(5) 0.750000 0.1211(13) 0.194(9) Uani 1 2 d S T P . .
H7 H 0.476683 0.749221 0.055697 0.291 Uiso 1 2 calc R U P . .
Pd1 Pd 0.85750(3) 0.750000 0.48050(9) 0.0563(5) Uani 1 2 d S T P . .
Pd2 Pd 0.54334(3) 0.750000 0.64473(10) 0.0730(6) Uani 1 2 d S T P . .
S1 S 0.73982(13) 0.750000 0.3727(4) 0.0976(17) Uani 1 2 d S T P . .
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'
S S 0.1246 0.1234 '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
N1 C1 C2 124.3(10) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 118.0(10) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 120.6(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 116.2(11) . . ?
C3 C4 C6 125.3(12) . . ?
C5 C4 C6 118.4(11) . . ?
N1 C5 C4 122.3(10) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C4 174.9(13) . . ?
C6 C7 C8 178.4(15) . . ?
C9 C8 C7 174.0(15) . . ?
C8 C9 C10 175.1(14) . . ?
C14 C10 C11 121.4(11) . . ?
C14 C10 C9 122.3(12) . . ?
C11 C10 C9 116.1(13) . . ?
C12 C11 C10 115.2(13) . . ?
C12 C11 H11 122.4 . . ?
C10 C11 H11 122.4 . . ?
C13 C12 C11 120.5(13) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N2 C13 C12 121.9(11) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N2 C14 C10 120.5(11) . . ?
N2 C14 H14 119.7 . . ?
C10 C14 H14 119.7 . . ?
N3 C15 C16 120.3(11) . . ?
N3 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 121.1(11) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.3(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 N4 127.8(13) . . ?
C17 C18 C19 115.3(12) . . ?
N4 C18 C19 116.9(11) . . ?
N3 C19 C18 124.3(11) . . ?
N3 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?
O1 C20 N4 121.3(11) . . ?
O1 C20 C21 121.8(12) . . ?
N4 C20 C21 116.9(11) . . ?
C22 C21 C26 118.3(12) . . ?
C22 C21 C20 115.0(12) . . ?
C26 C21 C20 126.5(13) . . ?
C23 C22 C21 121.8(12) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.8(13) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.4(12) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C27 122.5(11) . . ?
C26 C25 C24 118.5(11) . . ?
C27 C25 C24 118.9(11) . . ?
C25 C26 C21 122.1(11) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C28 C27 C25 172.5(12) . . ?
C27 C28 C29 175.9(14) . . ?
C34 C29 C30 119.6(11) . . ?
C34 C29 C28 121.5(11) . . ?
C30 C29 C28 118.9(11) . . ?
C31 C30 C29 120.2(11) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.0(11) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.4(11) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 117.0(11) . . ?
C32 C33 C35 123.0(11) . . ?
C34 C33 C35 119.8(11) . . ?
C29 C34 C33 122.7(11) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
O2 C35 N5 122.1(10) . . ?
O2 C35 C33 120.4(11) . . ?
N5 C35 C33 117.5(11) . . ?
C37 C36 N5 117.1(11) . . ?
C37 C36 C40 118.8(11) . . ?
N5 C36 C40 124.0(11) . . ?
C38 C37 C36 119.1(11) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 119.7(11) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 N6 120.9(10) . . ?
C38 C39 H39 119.5 . . ?
N6 C39 H39 119.5 . . ?
N6 C40 C36 120.7(10) . . ?
N6 C40 H40 119.7 . . ?
C36 C40 H40 119.7 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C43 C44 110.4(17) . 7_575 ?
O7 C43 C44 110.4(17) . . ?
C44 C43 C44 107(2) 7_575 . ?
O7 C43 C42 99(2) . . ?
C44 C43 C42 114.8(17) 7_575 . ?
C44 C43 C42 114.8(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C5 118.6(9) . . ?
C1 N1 Pd1 123.1(8) . . ?
C5 N1 Pd1 118.0(8) . . ?
C14 N2 C13 120.3(11) . . ?
C14 N2 Pd2 119.3(10) . . ?
C13 N2 Pd2 120.4(9) . . ?
C19 N3 C15 118.7(11) . . ?
C19 N3 Pd2 120.5(9) . . ?
C15 N3 Pd2 120.8(10) . . ?
C20 N4 C18 125.6(10) . . ?
C20 N4 H4 117.2 . . ?
C18 N4 H4 117.2 . . ?
C35 N5 C36 126.3(10) . . ?
C35 N5 H5A 116.9 . . ?
C36 N5 H5A 116.9 . . ?
C40 N6 C39 120.7(10) . . ?
C40 N6 Pd1 119.6(7) . . ?
C39 N6 Pd1 119.5(9) . . ?
O4 N7 O5 126.0(17) . . ?
O4 N7 O6 118.5(16) . . ?
O5 N7 O6 115.5(16) . . ?
C43 O7 H7 109.5 . . ?
N6 Pd1 N6 87.9(5) . 7_575 ?
N6 Pd1 N1 178.1(4) . . ?
N6 Pd1 N1 93.0(3) 7_575 . ?
N6 Pd1 N1 93.0(3) . 7_575 ?
N6 Pd1 N1 178.1(4) 7_575 7_575 ?
N1 Pd1 N1 86.1(5) . 7_575 ?
N2 Pd2 N2 89.8(5) . 7_575 ?
N2 Pd2 N3 178.3(4) . . ?
N2 Pd2 N3 89.3(4) 7_575 . ?
N2 Pd2 N3 89.3(4) . 7_575 ?
N2 Pd2 N3 178.3(4) 7_575 7_575 ?
N3 Pd2 N3 91.5(5) . 7_575 ?
O3 S1 C41 107.4(6) . 7_575 ?
O3 S1 C41 107.4(6) . . ?
C41 S1 C41 97.9(11) 7_575 . ?
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 1.321(13) . ?
C1 C2 1.350(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(15) . ?
C4 C6 1.430(17) . ?
C5 N1 1.324(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.194(18) . ?
C7 C8 1.328(19) . ?
C8 C9 1.188(18) . ?
C9 C10 1.53(2) . ?
C10 C14 1.358(16) . ?
C10 C11 1.419(17) . ?
C11 C12 1.384(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(17) . ?
C12 H12 0.9500 . ?
C13 N2 1.332(14) . ?
C13 H13 0.9500 . ?
C14 N2 1.320(14) . ?
C14 H14 0.9500 . ?
C15 N3 1.344(14) . ?
C15 C16 1.351(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.344(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(15) . ?
C17 H17 0.9500 . ?
C18 N4 1.392(14) . ?
C18 C19 1.397(16) . ?
C19 N3 1.303(14) . ?
C19 H19 0.9500 . ?
C20 O1 1.223(12) . ?
C20 N4 1.357(14) . ?
C20 C21 1.477(16) . ?
C21 C22 1.388(17) . ?
C21 C26 1.400(15) . ?
C22 C23 1.358(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.427(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(15) . ?
C25 C27 1.396(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.198(17) . ?
C28 C29 1.455(17) . ?
C29 C34 1.364(14) . ?
C29 C30 1.377(15) . ?
C30 C31 1.357(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(14) . ?
C33 C35 1.477(15) . ?
C34 H34 0.9500 . ?
C35 O2 1.194(12) . ?
C35 N5 1.358(13) . ?
C36 C37 1.404(14) . ?
C36 N5 1.408(13) . ?
C36 C40 1.409(14) . ?
C37 C38 1.382(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(15) . ?
C38 H38 0.9500 . ?
C39 N6 1.375(14) . ?
C39 H39 0.9500 . ?
C40 N6 1.322(12) . ?
C40 H40 0.9500 . ?
C41 S1 1.732(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.49(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O7 1.37(2) . ?
C43 C44 1.47(2) 7_575 ?
C43 C44 1.47(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 Pd1 2.020(9) . ?
N2 Pd2 2.032(9) . ?
N3 Pd2 2.042(10) . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 Pd1 2.002(9) . ?
N7 O4 1.207(17) . ?
N7 O5 1.236(17) . ?
N7 O6 1.283(17) . ?
O3 S1 1.504(10) . ?
O7 H7 0.8400 . ?
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 2.1(19) . . . . ?
C1 C2 C3 C4 -2.2(19) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
C2 C3 C4 C6 175.4(12) . . . . ?
C3 C4 C5 N1 1.1(16) . . . . ?
C6 C4 C5 N1 -174.0(10) . . . . ?
C14 C10 C11 C12 2(2) . . . . ?
C9 C10 C11 C12 -174.2(12) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 N2 -1(2) . . . . ?
C11 C10 C14 N2 -4.0(19) . . . . ?
C9 C10 C14 N2 172.2(11) . . . . ?
N3 C15 C16 C17 2.9(19) . . . . ?
C15 C16 C17 C18 -1.6(19) . . . . ?
C16 C17 C18 N4 -177.4(11) . . . . ?
C16 C17 C18 C19 -1.3(17) . . . . ?
C17 C18 C19 N3 3.1(17) . . . . ?
N4 C18 C19 N3 179.7(10) . . . . ?
O1 C20 C21 C22 -12.6(19) . . . . ?
N4 C20 C21 C22 167.7(11) . . . . ?
O1 C20 C21 C26 163.1(13) . . . . ?
N4 C20 C21 C26 -16.6(19) . . . . ?
C26 C21 C22 C23 3(2) . . . . ?
C20 C21 C22 C23 179.0(13) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 1.3(18) . . . . ?
C23 C24 C25 C27 177.6(12) . . . . ?
C27 C25 C26 C21 -177.2(12) . . . . ?
C24 C25 C26 C21 -1.0(18) . . . . ?
C22 C21 C26 C25 -1.1(19) . . . . ?
C20 C21 C26 C25 -176.6(12) . . . . ?
C34 C29 C30 C31 1.1(19) . . . . ?
C28 C29 C30 C31 -177.5(12) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 3.5(17) . . . . ?
C31 C32 C33 C35 178.2(11) . . . . ?
C30 C29 C34 C33 -0.6(19) . . . . ?
C28 C29 C34 C33 177.9(11) . . . . ?
C32 C33 C34 C29 -1.7(17) . . . . ?
C35 C33 C34 C29 -176.6(11) . . . . ?
C32 C33 C35 O2 177.1(11) . . . . ?
C34 C33 C35 O2 -8.3(17) . . . . ?
C32 C33 C35 N5 -3.1(17) . . . . ?
C34 C33 C35 N5 171.5(10) . . . . ?
N5 C36 C37 C38 175.0(10) . . . . ?
C40 C36 C37 C38 -2.4(16) . . . . ?
C36 C37 C38 C39 0.2(17) . . . . ?
C37 C38 C39 N6 2.6(16) . . . . ?
C37 C36 C40 N6 2.0(15) . . . . ?
N5 C36 C40 N6 -175.2(10) . . . . ?
C2 C1 N1 C5 -0.4(17) . . . . ?
C2 C1 N1 Pd1 -173.5(9) . . . . ?
C4 C5 N1 C1 -1.3(16) . . . . ?
C4 C5 N1 Pd1 172.2(8) . . . . ?
C10 C14 N2 C13 3.2(17) . . . . ?
C10 C14 N2 Pd2 -176.2(9) . . . . ?
C12 C13 N2 C14 -1(2) . . . . ?
C12 C13 N2 Pd2 178.6(11) . . . . ?
C18 C19 N3 C15 -1.9(17) . . . . ?
C18 C19 N3 Pd2 177.1(9) . . . . ?
C16 C15 N3 C19 -1.2(17) . . . . ?
C16 C15 N3 Pd2 179.8(9) . . . . ?
O1 C20 N4 C18 0(2) . . . . ?
C21 C20 N4 C18 179.2(11) . . . . ?
C17 C18 N4 C20 23.5(19) . . . . ?
C19 C18 N4 C20 -152.5(11) . . . . ?
O2 C35 N5 C36 -5.7(18) . . . . ?
C33 C35 N5 C36 174.4(10) . . . . ?
C37 C36 N5 C35 174.9(10) . . . . ?
C40 C36 N5 C35 -7.8(17) . . . . ?
C36 C40 N6 C39 0.7(14) . . . . ?
C36 C40 N6 Pd1 176.0(7) . . . . ?
C38 C39 N6 C40 -3.1(15) . . . . ?
C38 C39 N6 Pd1 -178.3(8) . . . . ?
