# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_L1_corrected
_database_code_depnum_ccdc_archive 'CCDC 2466372'
loop_
_audit_author_name
_audit_author_address
'Ramkumar Venkatachalam'
;Indian Institute of Technology Madras, India
India
;
_audit_update_record             
;
2025-12-08 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-09-29
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2025.09.23 svn.r20e3d319 for OlexSys, GUI svn.r7233)
;
_chemical_formula_moiety         'C26 H18 N4 O2'
_chemical_formula_sum            'C26 H18 N4 O2'
_chemical_formula_weight         418.458
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.9883(17)
_cell_length_b                   4.9718(4)
_cell_length_c                   10.9031(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.906(4)
_cell_angle_gamma                90
_cell_volume                     999.15(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    200
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.32
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2019'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       Block
_exptl_crystal_F_000             436.278
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9923
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21149
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9923
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9923
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1726
_reflns_number_total             1944
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.2479
_refine_diff_density_min         -0.2218
_refine_diff_density_rms         0.0536
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.2159
_refine_ls_extinction_coef       0.015(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0545
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.0318
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.9283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1624
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1-H1 \\sim C1a-H1a
 with sigma of 0.02
 C1-C5 \\sim C1a-C5a
 with sigma of 0.02
 C1-N1 \\sim C1a-N1a
 with sigma of 0.02
 C2-H2 \\sim C2a-H2aa
 with sigma of 0.02
 C2-C3 \\sim C2a-C3
 with sigma of 0.02
 C2-N1 \\sim C2a-N1a
 with sigma of 0.02
 C3-C4 \\sim C3-C4a
 with sigma of 0.02
 C4-H4 \\sim C4a-H4a
 with sigma of 0.02
 C4-C5 \\sim C4a-C5a
 with sigma of 0.02
 C5-H5 \\sim C5a-H5a
 with sigma of 0.02
 C1-C2 \\sim C1a-C2a
 with sigma of 0.04
 C1-C4 \\sim C1a-C4a
 with sigma of 0.04
 C2-C4 \\sim C2a-C4a
 with sigma of 0.04
 C2-N2 \\sim C2a-N2
 with sigma of 0.04
 C3-C5 \\sim C3-C5a
 with sigma of 0.04
 C3-N1 \\sim C3-N1a
 with sigma of 0.04
 C4-N2 \\sim C4a-N2
 with sigma of 0.04
 C5-N1 \\sim C5a-N1a
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C1a, C2a, C4a, C5a, N1a
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C1, C2, C4, C5, N1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(C1a)=Sof(H1a)=Sof(C2a)=Sof(H2aa)=Sof(C4a)=Sof(H4a)=Sof(C5a)=Sof(H5a)=
 Sof(N1a)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(N1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), N2(H2a),
  C1a(H1a), C2a(H2aa), C4a(H4a), C5a(H5a)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C1 C 0.9455(6) 0.436(3) 0.3204(12) 0.060(2) Uani 0.65(2) D U P 1
H1 H 0.9851(6) 0.408(3) 0.2826(12) 0.072(3) Uiso 0.65(2) DR . P 1
C2 C 0.8415(7) 0.669(2) 0.3287(11) 0.060(3) Uani 0.65(2) D U P 1
H2 H 0.8073(7) 0.808(2) 0.2995(11) 0.072(4) Uiso 0.65(2) DR . P 1
C3 C 0.83346(11) 0.5085(4) 0.4280(2) 0.0397(5) Uani 1.000000 D . . .
C4 C 0.8849(5) 0.314(3) 0.4746(15) 0.055(3) Uani 0.65(2) D U P 1
H4 H 0.8808(5) 0.208(3) 0.5450(15) 0.066(3) Uiso 0.65(2) DR . P 1
C5 C 0.9409(5) 0.274(3) 0.4203(13) 0.062(2) Uani 0.65(2) D U P 1
H5 H 0.9761(5) 0.139(3) 0.4503(13) 0.075(3) Uiso 0.65(2) DR . P 1
C6 C 0.73965(11) 0.3541(4) 0.53322(19) 0.0340(5) Uani 1.000000 . . . .
C7 C 0.67887(10) 0.4441(4) 0.58929(18) 0.0315(5) Uani 1.000000 . . . .
C8 C 0.63073(11) 0.6450(4) 0.53370(18) 0.0329(5) Uani 1.000000 . . . .
H8 H 0.63732(11) 0.7339(4) 0.46014(18) 0.0395(6) Uiso 1.000000 R . . .
C9 C 0.57270(10) 0.7173(4) 0.58525(18) 0.0320(5) Uani 1.000000 . . . .
C10 C 0.56506(11) 0.5901(4) 0.69542(19) 0.0372(5) Uani 1.000000 . . . .
H10 H 0.52654(11) 0.6400(4) 0.73254(19) 0.0446(6) Uiso 1.000000 R . . .
C11 C 0.61340(12) 0.3916(4) 0.75078(19) 0.0403(5) Uani 1.000000 . . . .
H11 H 0.60825(12) 0.3076(4) 0.82639(19) 0.0483(6) Uiso 1.000000 R . . .
C12 C 0.66913(11) 0.3146(4) 0.69688(19) 0.0371(5) Uani 1.000000 . . . .
H12 H 0.70083(11) 0.1729(4) 0.73349(19) 0.0445(6) Uiso 1.000000 R . . .
C13 C 0.52165(10) 0.9171(4) 0.52510(18) 0.0342(5) Uani 1.000000 . . . .
N1 N 0.8973(6) 0.633(3) 0.2719(10) 0.067(3) Uani 0.65(2) D U P 1
N2 N 0.77516(10) 0.5497(3) 0.48692(17) 0.0396(5) Uani 1.000000 D . . .
H2a H 0.76109(10) 0.7166(3) 0.49374(17) 0.0476(6) Uiso 1.000000 R . . .
O1 O 0.75451(9) 0.1146(3) 0.52926(18) 0.0520(5) Uani 1.000000 . . . .
C1a C 0.9362(10) 0.490(4) 0.292(2) 0.052(4) Uani 0.35(2) D U P 2
H1a H 0.9723(10) 0.485(4) 0.244(2) 0.06(2) Uiso 0.35(2) DR . P 2
C2a C 0.8854(12) 0.307(4) 0.451(3) 0.060(6) Uani 0.35(2) D U P 2
H2aa H 0.8844(12) 0.174(4) 0.513(3) 0.04(2) Uiso 0.35(2) DR . P 2
C4a C 0.8355(11) 0.680(5) 0.3334(15) 0.056(6) Uani 0.35(2) D U P 2
H4a H 0.7981(11) 0.811(5) 0.3132(15) 0.08(3) Uiso 0.35(2) DR . P 2
C5a C 0.8851(13) 0.683(5) 0.265(2) 0.058(4) Uani 0.35(2) D U P 2
H5a H 0.8845(13) 0.815(5) 0.202(2) 0.07(3) Uiso 0.35(2) DR . P 2
N1a N 0.9383(9) 0.297(4) 0.384(2) 0.063(4) Uani 0.35(2) D U P 2


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 H1 0.9500 . ?
C1 C5 1.372(10) . ?
C1 N1 1.360(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(9) . ?
C2 N1 1.361(12) . ?
C3 C4 1.381(10) . ?
C3 N2 1.422(3) . ?
C3 C2a 1.387(18) . ?
C3 C4a 1.345(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.352(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.498(3) . ?
C6 N2 1.349(3) . ?
C6 O1 1.227(2) . ?
C7 C8 1.391(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C10 1.395(3) . ?
C9 C13 1.432(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C13 1.200(4) 3_676 ?
N2 H2a 0.8800 . ?
C1a H1a 0.9500 . ?
C1a C5a 1.348(18) . ?
C1a N1a 1.385(15) . ?
C2a H2aa 0.9500 . ?
C2a N1a 1.375(19) . ?
C4a H4a 0.9500 . ?
C4a C5a 1.33(2) . ?
C5a H5a 0.9500 . ?

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
C5 C1 H1 117.8(5) . . ?
N1 C1 H1 117.8(6) . . ?
N1 C1 C5 124.4(8) . . ?
C3 C2 H2 119.2(6) . . ?
N1 C2 H2 119.2(6) . . ?
N1 C2 C3 121.6(9) . . ?
C4 C3 C2 119.4(8) . . ?
N2 C3 C2 121.0(6) . . ?
N2 C3 C4 119.5(6) . . ?
C2a C3 C2 110.6(11) . . ?
C2a C3 C4 10.9(16) . . ?
C2a C3 N2 128.3(10) . . ?
C4a C3 C2 5.9(15) . . ?
C4a C3 C4 125.3(11) . . ?
C4a C3 N2 115.1(10) . . ?
C4a C3 C2a 116.5(14) . . ?
H4 C4 C3 119.9(6) . . ?
C5 C4 C3 120.1(11) . . ?
C5 C4 H4 119.9(7) . . ?
C4 C5 C1 118.0(9) . . ?
H5 C5 C1 121.0(5) . . ?
H5 C5 C4 121.0(7) . . ?
N2 C6 C7 116.13(17) . . ?
O1 C6 C7 120.71(18) . . ?
O1 C6 N2 123.15(19) . . ?
C8 C7 C6 121.79(17) . . ?
C12 C7 C6 118.56(17) . . ?
C12 C7 C8 119.60(18) . . ?
H8 C8 C7 119.73(11) . . ?
C9 C8 C7 120.53(18) . . ?
C9 C8 H8 119.73(11) . . ?
C10 C9 C8 118.97(18) . . ?
C13 C9 C8 120.39(17) . . ?
C13 C9 C10 120.63(17) . . ?
H10 C10 C9 119.89(11) . . ?
C11 C10 C9 120.22(18) . . ?
C11 C10 H10 119.89(12) . . ?
H11 C11 C10 119.76(12) . . ?
C12 C11 C10 120.49(19) . . ?
C12 C11 H11 119.76(12) . . ?
C11 C12 C7 120.12(19) . . ?
H12 C12 C7 119.94(12) . . ?
H12 C12 C11 119.94(12) . . ?
C13 C13 C9 179.4(3) 3_676 . ?
C2 N1 C1 116.3(8) . . ?
C6 N2 C3 125.35(17) . . ?
H2a N2 C3 117.33(11) . . ?
H2a N2 C6 117.33(11) . . ?
C5a C1a H1a 118.6(12) . . ?
N1a C1a H1a 118.6(9) . . ?
N1a C1a C5a 122.7(17) . . ?
H2aa C2a C3 119.7(10) . . ?
N1a C2a C3 120.5(16) . . ?
N1a C2a H2aa 119.7(10) . . ?
H4a C4a C3 116.9(10) . . ?
C5a C4a C3 126.1(19) . . ?
C5a C4a H4a 116.9(13) . . ?
C4a C5a C1a 116(2) . . ?
H5a C5a C1a 121.9(12) . . ?
H5a C5a C4a 121.9(13) . . ?
C2a N1a C1a 117.8(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2a O1 0.8800 2.026(2) 2.888(2) 166.09(7) 1_565

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
C1 C5 C4 C3 1.3(12) . . . . ?
C1 N1 C2 C3 -1.8(12) . . . . ?
C2 C3 C4 C5 -2.6(9) . . . . ?
C2 C3 N2 C6 144.8(6) . . . . ?
C2 C3 C2a N1a 4.0(12) . . . . ?
C2 C3 C4a C5a -5(13) . . . . ?
C2 N1 C1 C5 0.4(14) . . . . ?
C3 N2 C6 C7 -178.9(2) . . . . ?
C3 N2 C6 O1 0.1(2) . . . . ?
C3 C2a N1a C1a -2(3) . . . . ?
C3 C4a C5a C1a 3(2) . . . . ?
C4 C3 C2 N1 2.9(10) . . . . ?
C4 C3 N2 C6 -38.5(7) . . . . ?
C4 C3 C2a N1a -142(7) . . . . ?
C4 C3 C4a C5a 3.2(16) . . . . ?
C4 C5 C1 N1 -0.2(14) . . . . ?
C5 C4 C3 N2 -179.4(9) . . . . ?
C5 C4 C3 C2a 35(4) . . . . ?
C5 C4 C3 C4a -3.6(18) . . . . ?
C6 C7 C8 C9 177.33(18) . . . . ?
C6 C7 C12 C11 -179.68(18) . . . . ?
C6 N2 C3 C2a -30.8(15) . . . . ?
C6 N2 C3 C4a 145.3(9) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C7 C8 C9 C13 -177.64(18) . . . . ?
C7 C12 C11 C10 2.7(2) . . . . ?
C8 C7 C6 N2 40.8(2) . . . . ?
C8 C7 C6 O1 -138.3(2) . . . . ?
C8 C7 C12 C11 -2.2(2) . . . . ?
C8 C9 C10 C11 -1.4(2) . . . . ?
C9 C8 C7 C12 -0.0(2) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C11 C10 C9 C13 178.07(19) . . . . ?
C12 C7 C6 N2 -141.82(19) . . . . ?
C12 C7 C6 O1 39.1(2) . . . . ?
N1 C2 C3 N2 179.6(8) . . . . ?
N1 C2 C3 C2a -4.1(17) . . . . ?
N1 C2 C3 C4a 175(4) . . . . ?
N2 C3 C2a N1a 179.9(17) . . . . ?
N2 C3 C4a C5a 179.2(15) . . . . ?
C2a C3 C4a C5a -4(2) . . . . ?
C2a N1a C1a C5a 0(2) . . . . ?
C4a C3 C2a N1a 3.9(14) . . . . ?
C4a C5a C1a N1a -1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C1 H1 1 1
C1 C2 1 11
C1 C4 1 12
C1 C5 1 2
C1 N1 1 3
C2 H2 1 4
C2 C3 1 5
C2 C4 1 13
C2 N1 1 6
C2 N2 1 14
C3 C4 1 7
C3 C5 1 15
C3 N1 1 16
C3 C4a 1 7
C3 C5a 1 15
C3 N1a 1 16
C4 H4 1 8
C4 C5 1 9
C4 N2 1 17
C5 H5 1 10
C5 N1 1 18
C1a H1a 1 1
C1a C2a 1 11
C1a C4a 1 12
C1a C5a 1 2
C1a N1a 1 3
C2a C3 1 5
C2a N2 1 14
C2a H2aa 1 4
C2a C4a 1 13
C2a N1a 1 6
C4a N2 1 17
C4a H4a 1 8
C4a C5a 1 9
C5a H5a 1 10
C5a N1a 1 18

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 0.9500 0.0000 0.0000
2 0.0200 1.3601 0.0123 0.0123
3 0.0200 1.3721 0.0124 0.0124
4 0.0200 0.9500 0.0000 0.0000
5 0.0200 1.3852 0.0018 0.0018
6 0.0200 1.3678 0.0070 0.0070
7 0.0200 1.3634 0.0180 0.0180
8 0.0200 0.9500 0.0000 0.0000
9 0.0200 1.3416 0.0104 0.0104
10 0.0200 0.9500 0.0000 0.0000
11 0.0400 2.3368 0.0255 0.0255
12 0.0400 2.3053 0.0301 0.0301
13 0.0400 2.3552 0.0320 0.0320
14 0.0400 2.4849 0.0431 0.0431
15 0.0400 2.3776 0.0086 0.0086
16 0.0400 2.3969 0.0009 0.0009
17 0.0400 2.3788 0.0432 0.0432
18 0.0400 2.4075 0.0093 0.0093

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C1 C2 0.005000 -0.003248 -0.009899 -0.006822
C1 C4 0.005000 0.000843 0.000973 0.000298
C1 C5 0.005000 0.007082 -0.000600 0.001044
C1 N1 0.005000 0.008563 0.004699 -0.002223
C2 N1 0.005000 0.003184 0.002906 0.005004
C4 C5 0.005000 0.000062 0.002326 -0.004482
C5 N1 0.005000 0.011272 -0.000078 -0.004330
C1a C2a 0.005000 0.007738 -0.004168 -0.000607
C1a C4a 0.005000 0.004045 -0.013738 -0.001589
C1a C5a 0.005000 -0.000794 -0.000733 -0.000522
C1a N1a 0.005000 0.001874 -0.001794 -0.004558
C2a N1a 0.005000 0.004038 -0.003658 0.006251
C4a C5a 0.005000 -0.001866 0.001558 -0.003919
C5a N1a 0.005000 0.000969 -0.007514 0.002491

# start Validation Reply Form
_vrf_PLAT031_L1_corrected        
;
PROBLEM: Refined Extinction Parameter Within Range of ...      2.143 Sigma 
RESPONSE: The extinction parameter is significant due to minor primary 
extinction effects. It refines stably and does not compromise the 
structural model. 
;
_vrf_PLAT934_L1_corrected        
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: This alarm is due to some reflections ( -2  4  4,  -3  4  5,  )
were having errors which were omitted.They were checked and do not indicate 
problems with the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MINAZ-1
_database_code_depnum_ccdc_archive 'CCDC 2466383'
loop_
_audit_author_name
_audit_author_address
'RAMKUMAR VENKATACHALAM'
;Indian Institute of Technology Madras, India
India
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2025.11.07 svn.reb371d55 for OlexSys, GUI svn.r7346)
;
_chemical_formula_moiety         
'C84 H60 N12 O4 Pd2, 0.5(C4 H6 N2), 4(N O3), 0.5(H4 O2), 5[C2H3N], 5[H2O]'
_chemical_formula_sum            'C96 H90 N22 O22 Pd2'
_chemical_formula_weight         2116.750
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd -0.97750 1.01175 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   35.3355(18)
_cell_length_b                   21.0797(10)
_cell_length_c                   12.7746(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9515.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8901
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2018'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       Block
_exptl_crystal_F_000             4347.100
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.9941
_diffrn_reflns_Laue_measured_fraction_max 0.9941
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            59812
_diffrn_reflns_point_group_measured_fraction_full 0.9941
_diffrn_reflns_point_group_measured_fraction_max 0.9941
_diffrn_reflns_theta_full        15.8631
_diffrn_reflns_theta_max         15.86
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'Bruker D8 QUEST'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                2169
_reflns_number_total             2354
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker D8 QUEST'
_refine_diff_density_max         0.8634
_refine_diff_density_min         -0.5319
_refine_diff_density_rms         0.0903
_refine_ls_d_res_high            1.3001
_refine_ls_d_res_low             10.3521
_refine_ls_goodness_of_fit_ref   1.1689
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     603
_refine_ls_number_reflns         2354
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.0417
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0927P)²+119.8544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2052
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N7-C43
 1.18 with sigma of 0.01
 C43-C44
 1.48 with sigma of 0.01
 O3-O5 = O5-O4 = O4-O3
 2.15 with sigma of 0.01
 O6-O7 = O7-O8 = O8-O6
 2.15 with sigma of 0.01
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, Pd1, C32A, C33A, C34A, C35A, C36A, C37A, C38, C39, C40,
 C41, C42, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32A, C33A, C34A, C35A, C36A, C37A, N9, O6, O7, O3, O4, O5, N8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim N9 \\sim O6
\\sim O7 \\sim O3 \\sim O4 \\sim O5 \\sim N8: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim Pd1 \\sim C32A \\sim C33A \\sim
C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(H37A)=1-FVAR(1)
 Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(C36)=Sof(H36)=
 Sof(C37)=Sof(H37)=FVAR(1)
 Fixed Sof: H44a(0.5) H44b(0.5) H44c(0.5) H9a(0.5) H9b(0.5)
6.a Riding coordinates:
 O9(H9a,H9b)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C16(H16),
 C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A), C39(H39), C40(H40), C41(H41),
 C42(H42), N2(H2a), N3(H3a)
6.c Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
6.d Idealised Me refined as rotating group:
 C44(H44a,H44b,H44c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pd2 Pd 0.57292(5) 0.75 0.59988(13) 0.0640(9) Uani 1 2 S T P .
C1 C 0.9501(5) 0.6620(8) 0.4548(14) 0.082(4) Uani 1 1 . U . .
H1 H 0.9654(5) 0.6788(8) 0.5092(14) 0.098(5) Uiso 1 1 R . . .
C2 C 0.9640(5) 0.6137(8) 0.3892(13) 0.084(4) Uani 1 1 . U . .
H2 H 0.9888(5) 0.5977(8) 0.4003(13) 0.101(4) Uiso 1 1 R . . .
C3 C 0.9425(5) 0.5897(8) 0.3100(13) 0.076(4) Uani 1 1 . U . .
H3 H 0.9523(5) 0.5572(8) 0.2662(13) 0.091(4) Uiso 1 1 R . . .
C4 C 0.9066(5) 0.6126(8) 0.2938(14) 0.065(4) Uani 1 1 . U . .
C5 C 0.8935(5) 0.6592(7) 0.3652(12) 0.057(4) Uani 1 1 . U . .
H5 H 0.8681(5) 0.6735(7) 0.3595(12) 0.068(4) Uiso 1 1 R . . .
C6 C 0.8910(7) 0.5509(9) 0.1363(18) 0.095(4) Uani 1 1 . U . .
C7 C 0.8577(6) 0.5225(8) 0.0735(15) 0.093(3) Uani 1 1 . U . .
C8 C 0.8689(6) 0.4782(8) 0.0037(13) 0.098(4) Uani 1 1 . U . .
H8 H 0.8949(6) 0.4688(8) -0.0054(13) 0.117(4) Uiso 1 1 R . . .
C9 C 0.8414(6) 0.4464(9) -0.0549(14) 0.099(4) Uani 1 1 . U . .
H9 H 0.8481(6) 0.4145(9) -0.1039(14) 0.119(4) Uiso 1 1 R . . .
C10 C 0.8038(6) 0.4634(8) -0.0388(14) 0.097(4) Uani 1 1 . U . .
H10 H 0.7850(6) 0.4433(8) -0.0804(14) 0.116(4) Uiso 1 1 R . . .
C11 C 0.7925(7) 0.5065(8) 0.0321(14) 0.091(3) Uani 1 1 . U . .
C12 C 0.8206(6) 0.5380(8) 0.0926(14) 0.091(3) Uani 1 1 . U . .
H12 H 0.8139(6) 0.5685(8) 0.1441(14) 0.109(4) Uiso 1 1 R . . .
C13 C 0.7523(7) 0.5168(8) 0.0474(13) 0.087(4) Uani 1 1 . U . .
C14 C 0.7191(7) 0.5201(7) 0.0612(12) 0.085(4) Uani 1 1 . U . .
C15 C 0.6780(6) 0.5197(8) 0.0716(13) 0.084(3) Uani 1 1 . U . .
C16 C 0.6561(6) 0.4787(8) 0.0104(13) 0.087(4) Uani 1 1 . U . .
H16 H 0.6672(6) 0.4509(8) -0.0394(13) 0.105(4) Uiso 1 1 R . . .
C17 C 0.6181(6) 0.4808(8) 0.0259(13) 0.088(4) Uani 1 1 . U . .
H17 H 0.6030(6) 0.4538(8) -0.0168(13) 0.106(4) Uiso 1 1 R . . .
C18 C 0.5985(6) 0.5194(7) 0.0999(12) 0.086(3) Uani 1 1 . U . .
H18 H 0.5717(6) 0.5174(7) 0.1077(12) 0.103(4) Uiso 1 1 R . . .
C19 C 0.6201(6) 0.5591(8) 0.1587(14) 0.085(3) Uani 1 1 . U . .
C20 C 0.6595(6) 0.5608(8) 0.1422(13) 0.086(3) Uani 1 1 . U . .
H20 H 0.6741(6) 0.5908(8) 0.1800(13) 0.104(4) Uiso 1 1 R . . .
C21 C 0.6024(7) 0.6000(10) 0.2377(16) 0.090(4) Uani 1 1 . U . .
C22 C 0.5520(5) 0.6101(9) 0.3697(15) 0.075(4) Uani 1 1 . U . .
C23 C 0.5171(5) 0.5834(9) 0.4048(13) 0.086(4) Uani 1 1 . U . .
H23 H 0.5068(5) 0.5482(9) 0.3679(13) 0.103(4) Uiso 1 1 R . . .
C24 C 0.4982(5) 0.6059(9) 0.4877(14) 0.091(4) Uani 1 1 . U . .
H24 H 0.4748(5) 0.5882(9) 0.5095(14) 0.109(5) Uiso 1 1 R . . .
C25 C 0.5149(6) 0.6570(9) 0.5405(15) 0.093(4) Uani 1 1 . U . .
H25 H 0.5020(6) 0.6748(9) 0.5986(15) 0.112(5) Uiso 1 1 R . . .
C26 C 0.5664(5) 0.6603(8) 0.4262(14) 0.069(4) Uani 1 1 . U . .
H26 H 0.5892(5) 0.6802(8) 0.4047(14) 0.082(5) Uiso 1 1 R . . .
C27 C 0.5791(5) 0.8556(8) 0.7511(15) 0.083(4) Uani 1 1 . U . .
H27 H 0.5527(5) 0.8489(8) 0.7593(15) 0.099(5) Uiso 1 1 R . . .
C28 C 0.5961(5) 0.9029(8) 0.8089(14) 0.083(4) Uani 1 1 . U . .
H28 H 0.5813(5) 0.9308(8) 0.8505(14) 0.100(4) Uiso 1 1 R . . .
C29 C 0.6341(4) 0.9092(7) 0.8055(13) 0.078(3) Uani 1 1 . U . .
H29 H 0.6462(4) 0.9386(7) 0.8509(13) 0.093(4) Uiso 1 1 R . . .
C30 C 0.6562(4) 0.8727(7) 0.7355(12) 0.066(3) Uani 1 1 . U . .
C31 C 0.6349(5) 0.8280(7) 0.6758(12) 0.060(3) Uani 1 1 . U . .
H31 H 0.6480(5) 0.8028(7) 0.6261(12) 0.072(4) Uiso 1 1 R . . .
C32 C 0.6984(5) 0.8803(11) 0.7185(18) 0.061(3) Uani 0.502(13) 1 . U P 1
C33 C 0.7200(6) 0.9006(10) 0.8030(14) 0.062(4) Uani 0.502(13) 1 G U P 1
H33 H 0.7080(6) 0.9163(10) 0.8642(14) 0.074(5) Uiso 0.502(13) 1 R . P 1
C34 C 0.7593(6) 0.8980(11) 0.7978(15) 0.061(4) Uani 0.502(13) 1 G U P 1
H34 H 0.7741(6) 0.9119(11) 0.8556(15) 0.073(5) Uiso 0.502(13) 1 R . P 1
C35 C 0.7769(5) 0.8751(12) 0.7082(18) 0.058(3) Uani 0.502(13) 1 G U P 1
C36 C 0.7553(6) 0.8548(10) 0.6237(14) 0.057(4) Uani 0.502(13) 1 G U P 1
H36 H 0.7673(6) 0.8391(10) 0.5625(14) 0.069(5) Uiso 0.502(13) 1 R . P 1
C37 C 0.7160(6) 0.8574(10) 0.6289(14) 0.059(4) Uani 0.502(13) 1 G U P 1
H37 H 0.7012(6) 0.8435(10) 0.5712(14) 0.071(5) Uiso 0.502(13) 1 R . P 1
Pd1 Pd 0.89466(5) 0.75 0.53724(14) 0.0613(9) Uani 1 2 S TU P 1
C32A C 0.6973(9) 0.8684(16) 0.741(3) 0.061(4) Uani 0.498(13) 1 . U P 2
C33A C 0.7200(9) 0.9228(15) 0.764(2) 0.058(4) Uani 0.498(13) 1 . U P 2
H33A H 0.7076(9) 0.9610(15) 0.783(2) 0.070(5) Uiso 0.498(13) 1 R . P 2
C34A C 0.7576(9) 0.9226(15) 0.760(2) 0.057(4) Uani 0.498(13) 1 . U P 2
H34A H 0.7712(9) 0.9599(15) 0.779(2) 0.069(5) Uiso 0.498(13) 1 R . P 2
C35A C 0.7772(9) 0.8685(17) 0.730(2) 0.060(4) Uani 0.498(13) 1 . U P 2
C36A C 0.7570(8) 0.8127(14) 0.701(2) 0.061(5) Uani 0.498(13) 1 . U P 2
H36A H 0.7705(8) 0.7757(14) 0.682(2) 0.074(5) Uiso 0.498(13) 1 R . P 2
C37A C 0.7178(8) 0.8119(14) 0.702(2) 0.063(5) Uani 0.498(13) 1 . U P 2
H37A H 0.7044(8) 0.7758(14) 0.677(2) 0.075(5) Uiso 0.498(13) 1 R . P 2
C38 C 0.8189(4) 0.8674(7) 0.7116(12) 0.057(3) Uani 1 1 . U . .
C39 C 0.8434(4) 0.9016(7) 0.7791(12) 0.064(3) Uani 1 1 . U . .
H39 H 0.8334(4) 0.9306(7) 0.8289(12) 0.077(4) Uiso 1 1 R . . .
C40 C 0.8818(4) 0.8921(7) 0.7712(12) 0.066(3) Uani 1 1 . U . .
H40 H 0.8984(4) 0.9152(7) 0.8157(12) 0.080(4) Uiso 1 1 R . . .
C41 C 0.8967(5) 0.8504(7) 0.7012(13) 0.066(4) Uani 1 1 . U . .
H41 H 0.9233(5) 0.8444(7) 0.6994(13) 0.079(5) Uiso 1 1 R . . .
C42 C 0.8358(5) 0.8279(6) 0.6385(12) 0.056(3) Uani 1 1 . U . .
H42 H 0.8202(5) 0.8070(6) 0.5890(12) 0.067(4) Uiso 1 1 R . . .
C43 C 0.6738(8) 0.75 0.399(2) 0.103(11) Uani 1 2 DS TU P .
C44 C 0.6880(8) 0.75 0.290(2) 0.166(15) Uani 1 2 DS T P .
H44a H 0.669(3) 0.769(11) 0.244(4) 0.25(2) Uiso 0.5 1 GR . P .
H44b H 0.711(4) 0.775(10) 0.287(5) 0.25(2) Uiso 0.5 1 GR . P .
H44c H 0.693(7) 0.7063(10) 0.268(7) 0.25(2) Uiso 0.5 1 GR . P .
N1 N 0.9152(4) 0.6838(5) 0.4396(10) 0.055(4) Uani 1 1 . . . .
N2 N 0.8820(4) 0.5867(6) 0.2211(10) 0.067(4) Uani 1 1 . . . .
H2a H 0.8577(4) 0.5943(6) 0.2311(10) 0.080(5) Uiso 1 1 R . . .
N3 N 0.5708(4) 0.5820(6) 0.2863(10) 0.080(4) Uani 1 1 . . . .
H3a H 0.5603(4) 0.5471(6) 0.2619(10) 0.096(5) Uiso 1 1 R . . .
N4 N 0.5478(4) 0.6814(6) 0.5129(11) 0.066(4) Uani 1 1 . . . .
N5 N 0.5977(4) 0.8193(6) 0.6853(10) 0.061(4) Uani 1 1 . . . .
N6 N 0.8748(4) 0.8175(5) 0.6343(9) 0.053(3) Uani 1 1 . . . .
N7 N 0.6505(7) 0.75 0.4642(16) 0.094(7) Uani 1 2 DS T P .
N8 N 0.7810(7) 0.6109(13) 0.3199(18) 0.187(6) Uani 1 1 . U . .
N9 N 0.9829(7) 0.5507(13) 0.702(2) 0.193(8) Uani 1 1 . U . .
O1 O 0.9251(5) 0.5424(8) 0.1082(12) 0.162(7) Uani 1 1 . . . .
O2 O 0.6182(4) 0.6539(6) 0.2608(10) 0.114(4) Uani 1 1 . . . .
O3 O 0.7585(4) 0.6554(7) 0.3751(13) 0.190(6) Uani 1 1 D U . .
O4 O 0.8117(3) 0.6245(8) 0.3097(13) 0.178(6) Uani 1 1 D U . .
O5 O 0.7609(4) 0.5709(8) 0.2826(14) 0.215(6) Uani 1 1 D U . .
O6 O 0.9600(4) 0.5475(8) 0.7840(13) 0.196(7) Uani 1 1 D U . .
O7 O 0.9947(5) 0.5147(8) 0.6570(14) 0.217(7) Uani 1 1 D U . .
O8 O 0.9910(4) 0.6143(7) 0.6909(16) 0.222(9) Uani 1 1 D . . .
O9 O 0.8150(4) 0.75 0.4271(11) 0.084(5) Uani 1 2 S T P .
H9a H 0.7975(4) 0.721932 0.4155(11) 0.126(7) Uiso 0.5 1 R . P .
H9b H 0.8361(4) 0.729046 0.4210(11) 0.126(7) Uiso 0.5 1 R . P .


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
Pd2 N4 2.028(13) . ?
Pd2 N4 2.028(13) 7_575 ?
Pd2 N5 2.023(13) 7_575 ?
Pd2 N5 2.023(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.41(2) . ?
C1 N1 1.331(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 C5 1.42(2) . ?
C4 N2 1.386(19) . ?
C5 H5 0.9500 . ?
C5 N1 1.324(16) . ?
C6 C7 1.54(3) . ?
C6 N2 1.36(2) . ?
C6 O1 1.27(2) . ?
C7 C8 1.35(2) . ?
C7 C12 1.37(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.34(2) . ?
C11 C12 1.42(2) . ?
C11 C13 1.45(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.19(2) . ?
C14 C15 1.46(2) . ?
C15 C16 1.40(2) . ?
C15 C20 1.41(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.43(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.36(2) . ?
C19 C20 1.41(2) . ?
C19 C21 1.47(2) . ?
C20 H20 0.9500 . ?
C21 N3 1.33(2) . ?
C21 O2 1.30(2) . ?
C22 C23 1.43(2) . ?
C22 C26 1.38(2) . ?
C22 N3 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9500 . ?
C25 N4 1.319(19) . ?
C26 H26 0.9500 . ?
C26 N4 1.362(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(2) . ?
C27 N5 1.313(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.349(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.417(19) . ?
C30 C31 1.428(18) . ?
C30 C32 1.51(2) . ?
C30 C32A 1.46(3) . ?
C31 H31 0.9500 . ?
C31 N5 1.331(16) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C35 C38 1.49(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
Pd1 N1 2.007(12) 7_575 ?
Pd1 N1 2.007(12) . ?
Pd1 N6 2.014(11) . ?
Pd1 N6 2.014(11) 7_575 ?
C32A C33A 1.43(4) . ?
C32A C37A 1.48(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.33(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.39(4) . ?
C35A C36A 1.43(4) . ?
C35A C38 1.49(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.38(3) . ?
H36A H36A 1.08(6) 7_575 ?
C37A H37A 0.9500 . ?
H37A H37A 1.09(6) 7_575 ?
C38 C39 1.418(18) . ?
C38 C42 1.386(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.358(19) . ?
C41 H41 0.9500 . ?
C41 N6 1.346(16) . ?
C42 H42 0.9500 . ?
C42 N6 1.393(17) . ?
C43 C44 1.471(9) . ?
C43 N7 1.177(9) . ?
C44 H44a 0.9800 . ?
C44 H44a 0.9800 7_575 ?
C44 H44b 0.9800 . ?
C44 H44b 0.9800 7_575 ?
C44 H44c 0.9800 . ?
C44 H44c 0.9800 7_575 ?
H44a H44a 0.8(5) 7_575 ?
H44a H44c 1.1(4) 7_575 ?
H44b H44b 1.1(4) 7_575 ?
H44b H44c 0.8(5) 7_575 ?
N2 H2a 0.8800 . ?
N3 H3a 0.8800 . ?
N8 O3 1.42(3) . ?
N8 O4 1.13(2) . ?
N8 O5 1.20(2) . ?
N9 O6 1.32(3) . ?
N9 O7 1.04(2) . ?
N9 O8 1.38(3) . ?
O9 H9a 0.8700 7_575 ?
O9 H9a 0.8700 . ?
O9 H9b 0.8700 7_575 ?
O9 H9b 0.8700 . ?
H9b H9b 0.88339(4) 7_575 ?

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
N4 Pd2 N4 91.0(7) 7_575 . ?
N5 Pd2 N4 88.3(4) . 7_575 ?
N5 Pd2 N4 179.2(4) . . ?
N5 Pd2 N4 88.3(4) 7_575 . ?
N5 Pd2 N4 179.2(4) 7_575 7_575 ?
N5 Pd2 N5 92.5(7) . 7_575 ?
C2 C1 H1 120.4(11) . . ?
N1 C1 H1 120.4(10) . . ?
N1 C1 C2 119.2(16) . . ?
H2 C2 C1 119.5(11) . . ?
C3 C2 C1 121.0(17) . . ?
C3 C2 H2 119.5(11) . . ?
H3 C3 C2 120.1(11) . . ?
C4 C3 C2 119.8(18) . . ?
C4 C3 H3 120.1(12) . . ?
C5 C4 C3 116.6(18) . . ?
N2 C4 C3 122.9(17) . . ?
N2 C4 C5 119.9(17) . . ?
H5 C5 C4 118.5(11) . . ?
N1 C5 C4 122.9(16) . . ?
N1 C5 H5 118.5(9) . . ?
N2 C6 C7 117(2) . . ?
O1 C6 C7 121(2) . . ?
O1 C6 N2 122(2) . . ?
C8 C7 C6 113(2) . . ?
C12 C7 C6 123(2) . . ?
C12 C7 C8 124(2) . . ?
H8 C8 C7 120.6(14) . . ?
C9 C8 C7 119(2) . . ?
C9 C8 H8 120.6(12) . . ?
H9 C9 C8 121.2(12) . . ?
C10 C9 C8 118(2) . . ?
C10 C9 H9 121.2(12) . . ?
H10 C10 C9 118.1(12) . . ?
C11 C10 C9 124(2) . . ?
C11 C10 H10 118.1(14) . . ?
C12 C11 C10 118(2) . . ?
C13 C11 C10 119(2) . . ?
C13 C11 C12 122.7(18) . . ?
C11 C12 C7 117(2) . . ?
H12 C12 C7 121.4(13) . . ?
H12 C12 C11 121.4(12) . . ?
C14 C13 C11 174.6(19) . . ?
C15 C14 C13 175.0(19) . . ?
C16 C15 C14 120.3(18) . . ?
C20 C15 C14 121.1(18) . . ?
C20 C15 C16 119(2) . . ?
H16 C16 C15 121.7(13) . . ?
C17 C16 C15 117(2) . . ?
C17 C16 H16 121.7(12) . . ?
H17 C17 C16 116.7(12) . . ?
C18 C17 C16 126.5(19) . . ?
C18 C17 H17 116.7(11) . . ?
H18 C18 C17 121.8(11) . . ?
C19 C18 C17 116(2) . . ?
C19 C18 H18 121.8(13) . . ?
C20 C19 C18 119(2) . . ?
C21 C19 C18 120(2) . . ?
C21 C19 C20 121(2) . . ?
C19 C20 C15 122.7(19) . . ?
H20 C20 C15 118.7(12) . . ?
H20 C20 C19 118.7(12) . . ?
N3 C21 C19 121(2) . . ?
O2 C21 C19 119(2) . . ?
O2 C21 N3 120.3(19) . . ?
C26 C22 C23 117.2(19) . . ?
N3 C22 C23 119.1(18) . . ?
N3 C22 C26 123.5(18) . . ?
H23 C23 C22 118.7(12) . . ?
C24 C23 C22 123(2) . . ?
C24 C23 H23 118.7(12) . . ?
H24 C24 C23 121.8(12) . . ?
C25 C24 C23 116.4(19) . . ?
C25 C24 H24 121.8(12) . . ?
H25 C25 C24 118.6(12) . . ?
N4 C25 C24 122.9(18) . . ?
N4 C25 H25 118.6(11) . . ?
H26 C26 C22 120.0(12) . . ?
N4 C26 C22 119.9(18) . . ?
N4 C26 H26 120.0(10) . . ?
C28 C27 H27 118.4(11) . . ?
N5 C27 H27 118.4(10) . . ?
N5 C27 C28 123.2(17) . . ?
H28 C28 C27 120.4(11) . . ?
C29 C28 C27 119.2(17) . . ?
C29 C28 H28 120.4(11) . . ?
H29 C29 C28 119.5(11) . . ?
C30 C29 C28 121.0(16) . . ?
C30 C29 H29 119.5(9) . . ?
C31 C30 C29 113.8(14) . . ?
C32 C30 C29 125.2(15) . . ?
C32 C30 C31 120.9(15) . . ?
C32A C30 C29 123.8(19) . . ?
C32A C30 C31 120.7(19) . . ?
C32A C30 C32 14.5(18) . . ?
H31 C31 C30 117.8(10) . . ?
N5 C31 C30 124.3(15) . . ?
N5 C31 H31 117.8(9) . . ?
C33 C32 C30 117.5 . . ?
C37 C32 C30 121.5 . . ?
C37 C32 C33 120.0 . . ?
H33 C33 C32 120.0(7) . . ?
C34 C33 C32 120.000000000(16) . . ?
C34 C33 H33 120.0(7) . . ?
H34 C34 C33 120.0(7) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0(7) . . ?
C36 C35 C34 120.00000000(2) . . ?
C38 C35 C34 117.3(15) . . ?
C38 C35 C36 122.4(15) . . ?
H36 C36 C35 120.0(7) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0(7) . . ?
C36 C37 C32 120.0 . . ?
H37 C37 C32 120.0(7) . . ?
H37 C37 C36 120.0(7) . . ?
N1 Pd1 N1 88.1(6) 7_575 . ?
N6 Pd1 N1 91.0(4) 7_575 . ?
N6 Pd1 N1 91.0(4) . 7_575 ?
N6 Pd1 N1 179.0(5) 7_575 7_575 ?
N6 Pd1 N1 179.0(5) . . ?
N6 Pd1 N6 89.9(6) . 7_575 ?
C33A C32A C30 121(3) . . ?
C37A C32A C30 121(3) . . ?
C37A C32A C33A 116(3) . . ?
H33A C33A C32A 118.3(18) . . ?
C34A C33A C32A 123(3) . . ?
C34A C33A H33A 118.3(19) . . ?
H34A C34A C33A 119.6(19) . . ?
C35A C34A C33A 121(3) . . ?
C35A C34A H34A 119.6(19) . . ?
C36A C35A C34A 120(3) . . ?
C38 C35A C34A 123(3) . . ?
C38 C35A C36A 116(3) . . ?
H36A C36A C35A 119.6(18) . . ?
C37A C36A C35A 121(3) . . ?
C37A C36A H36A 119.6(17) . . ?
H36A H36A C36A 145.3(4) 7_575 . ?
C36A C37A C32A 119(3) . . ?
H37A C37A C32A 120.7(17) . . ?
H37A C37A C36A 120.7(17) . . ?
H37A H37A C37A 143.2(2) 7_575 . ?
C35A C38 C35 12.0(19) . . ?
C39 C38 C35 124.7(15) . . ?
C39 C38 C35A 119.8(18) . . ?
C42 C38 C35 118.3(15) . . ?
C42 C38 C35A 122.9(18) . . ?
C42 C38 C39 116.8(14) . . ?
H39 C39 C38 120.5(9) . . ?
C40 C39 C38 118.9(15) . . ?
C40 C39 H39 120.5(10) . . ?
H40 C40 C39 119.2(10) . . ?
C41 C40 C39 121.5(16) . . ?
C41 C40 H40 119.2(10) . . ?
H41 C41 C40 119.0(10) . . ?
N6 C41 C40 122.0(15) . . ?
N6 C41 H41 119.0(9) . . ?
H42 C42 C38 118.4(9) . . ?
N6 C42 C38 123.1(14) . . ?
N6 C42 H42 118.4(8) . . ?
N7 C43 C44 155(3) . . ?
H44a C44 C43 109.5 . . ?
H44a C44 C43 109.5 7_575 . ?
H44a C44 H44a 48(29) . 7_575 ?
H44b C44 C43 109.5 . . ?
H44b C44 C43 109.5 7_575 . ?
H44b C44 H44a 140.0 7_575 . ?
H44b C44 H44a 109.5 7_575 7_575 ?
H44b C44 H44a 140.0 . 7_575 ?
H44b C44 H44a 109.5 . . ?
H44b C44 H44b 65(29) . 7_575 ?
H44c C44 C43 109.5 7_575 . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 7_575 7_575 ?
H44c C44 H44a 64.8 . 7_575 ?
H44c C44 H44a 64.8 7_575 . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H44c C44 H44b 47.6 . 7_575 ?
H44c C44 H44b 47.6 7_575 . ?
H44c C44 H44b 109.5 7_575 7_575 ?
H44c C44 H44c 140(11) 7_575 . ?
H44a H44a C44 66(14) 7_575 7_575 ?
H44c H44a C44 58(15) 7_575 7_575 ?
H44b H44b C44 58(15) 7_575 7_575 ?
H44c H44b C44 66(15) 7_575 7_575 ?
H44a H44c C44 58(15) 7_575 . ?
H44b H44c C44 66(15) 7_575 . ?
H44b H44c H44a 120.00000(6) 7_575 7_575 ?
C5 N1 C1 120.3(15) . . ?
Pd1 N1 C1 118.9(12) . . ?
Pd1 N1 C5 120.6(11) . . ?
C6 N2 C4 127.3(17) . . ?
H2a N2 C4 116.3(9) . . ?
H2a N2 C6 116.3(12) . . ?
C22 N3 C21 129.6(17) . . ?
H3a N3 C21 115.2(11) . . ?
H3a N3 C22 115.2(10) . . ?
C25 N4 Pd2 121.2(13) . . ?
C26 N4 Pd2 117.9(12) . . ?
C26 N4 C25 120.9(16) . . ?
C27 N5 Pd2 123.3(11) . 7_575 ?
C31 N5 Pd2 118.6(11) . 7_575 ?
C31 N5 C27 118.1(15) . . ?
C41 N6 Pd1 123.7(11) . 7_575 ?
C42 N6 Pd1 118.7(10) . 7_575 ?
C42 N6 C41 117.5(13) . . ?
O4 N8 O3 115(2) . . ?
O5 N8 O3 109.4(19) . . ?
O5 N8 O4 134(3) . . ?
O7 N9 O6 130(3) . . ?
O8 N9 O6 105.1(17) . . ?
O8 N9 O7 125(3) . . ?
H9a O9 H9a 85.7 7_575 . ?
H9b O9 H9a 104.5 . . ?
H9b O9 H9a 104.5 7_575 7_575 ?
H9b O9 H9a 160.2 . 7_575 ?
H9b O9 H9a 160.2 7_575 . ?
H9b O9 H9b 61.02(4) 7_575 . ?
H9b H9b O9 59.5 7_575 . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 658 electrons were 
found in a volume of 2084Å³ in 1 void per unit cell. 
This is consistent with the presence of 5 MeCN and 5 water per Formula Unit 
which account for 640 electrons per unit cell.

Diffuse solvent was treated with the SQUEEZE routine (PLATON).
SQUEEZE identified solvent-accessible voids of 2084 Å*3 per unit cell
containing a total of 658 electrons per unit cell. These contributions
were removed from the structure-factor file (HKLF 5), and the model
was refined against the masked data. 

Based on the electron count, this corresponds approximately to 
five molecules of C₂H₃N , five molecules of H₂O per formula unit, 
which is consistent with the crystallization conditions. 
These solvent molecules were not included in the final atomistic model.

The chemical formula, formula weight, F(000), and density values have been 
updated to include the squeezed solvent contribution, whereas the atomic 
coordinates and displacement parameters exclude the solvent atoms.

The reported chemical formula,formula weight, F(000), and derived quantities
refer only to the ordered portion of the structure. 
Attempts to model the solvent explicitly were unsuccessful.
;
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 0.483 0.250 0.498 1042.4 329.1 '10 MeCN,10 water'
2 0.431 0.750 0.185 1042.4 329.8 '10 MeCN,10 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C43 C44 1 1.4800 0.0100 0.0088
N7 C43 1 1.1800 0.0100 0.0030
O3 O5 1 2.1500 0.0100 0.0096
O4 O3 1 2.1500 0.0100 -0.0073
O5 O4 1 2.1500 0.0100 0.0006
O6 O7 1 2.1500 0.0100 0.0039
O7 O8 1 2.1500 0.0100 0.0030
O8 O6 1 2.1500 0.0100 0.0061

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C35A 0.0100
C43 0.0100

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C1 C2 0.0100 0.0646 -0.0058
C1 C3 0.0100 0.0680 0.0002
C2 C3 0.0100 0.0782 0.0044
C2 C4 0.0100 0.0765 0.0047
C3 C4 0.0100 0.0713 0.0018
C3 C5 0.0100 0.0622 0.0024
C4 C5 0.0100 0.0573 0.0020
C6 C7 0.0100 0.1132 0.0015
C6 C8 0.0100 0.0772 0.0012
C6 C12 0.0100 0.1404 0.0017
C7 C8 0.0100 0.0776 -0.0044
C7 C9 0.0100 0.0715 -0.0024
C7 C11 0.0100 0.1408 -0.0005
C7 C12 0.0100 0.1418 -0.0001
C8 C9 0.0100 0.1037 0.0011
C8 C10 0.0100 0.1416 0.0011
C8 C12 0.0100 0.1139 0.0016
C9 C10 0.0100 0.1447 0.0004
C9 C11 0.0100 0.1150 0.0014
C10 C11 0.0100 0.0785 0.0030
C10 C12 0.0100 0.0725 0.0013
C10 C13 0.0100 0.1190 0.0008
C11 C12 0.0100 0.1018 0.0002
C11 C13 0.0100 0.1477 -0.0004
C11 C14 0.0100 0.1473 0.0005
C12 C13 0.0100 0.1368 -0.0014
C13 C14 0.0100 0.1473 0.0008
C13 C15 0.0100 0.1485 -0.0011
C14 C15 0.0100 0.1481 -0.0017
C14 C16 0.0100 0.1254 -0.0011
C14 C20 0.0100 0.1281 -0.0019
C15 C16 0.0100 0.0755 -0.0006
C15 C17 0.0100 0.1258 -0.0013
C15 C19 0.0100 0.1256 0.0005
C15 C20 0.0100 0.0808 -0.0015
C16 C17 0.0100 0.1522 -0.0018
C16 C18 0.0100 0.1274 -0.0009
C16 C20 0.0100 0.0531 -0.0006
C17 C18 0.0100 0.0870 0.0024
C17 C19 0.0100 0.0546 0.0022
C18 C19 0.0100 0.0744 0.0018
C18 C20 0.0100 0.1242 0.0004
C18 C21 0.0100 0.0549 -0.0018
C19 C20 0.0100 0.1459 -0.0029
C19 C21 0.0100 0.0798 -0.0031
C20 C21 0.0100 0.1243 -0.0013
C22 C23 0.0100 0.0872 -0.0023
C22 C24 0.0100 0.0762 -0.0061
C22 C26 0.0100 0.0743 0.0014
C23 C24 0.0100 0.0729 -0.0004
C23 C25 0.0100 0.0746 -0.0026
C23 C26 0.0100 0.0884 0.0012
C24 C25 0.0100 0.0863 -0.0015
C27 C28 0.0100 0.0662 0.0006
C27 C29 0.0100 0.0641 -0.0018
C28 C29 0.0100 0.0670 -0.0019
C28 C30 0.0100 0.0650 0.0002
C29 C30 0.0100 0.0609 0.0007
C29 C31 0.0100 0.0537 0.0088
C29 C32 0.0100 0.0654 0.0021
C29 C32A 0.0100 0.0641 0.0007
C30 C31 0.0100 0.0512 0.0039
C30 C32 0.0100 0.0643 0.0002
C30 C33 0.0100 0.0611 0.0006
C30 C37 0.0100 0.0667 0.0006
C30 C32A 0.0100 0.0638 0.0017
C30 C33A 0.0100 0.0589 0.0010
C30 C37A 0.0100 0.0635 0.0008
C31 C32 0.0100 0.0581 0.0009
C31 C32A 0.0100 0.0582 0.0000
C32 C33 0.0100 0.0562 0.0017
C32 C34 0.0100 0.0612 -0.0005
C32 C36 0.0100 0.0639 0.0007
C32 C37 0.0100 0.0596 0.0013
C32 C32A 0.0100 0.0682 0.0041
C33 C34 0.0100 0.0668 0.0005
C33 C35 0.0100 0.0652 0.0008
C33 C37 0.0100 0.0534 0.0010
C34 C35 0.0100 0.0576 -0.0007
C34 C36 0.0100 0.0519 0.0004
C34 C38 0.0100 0.0653 -0.0014
C35 C36 0.0100 0.0537 0.0012
C35 C37 0.0100 0.0607 0.0007
C35 C35A 0.0100 0.0655 0.0010
C35 C38 0.0100 0.0659 0.0011
C35 C39 0.0100 0.0607 -0.0008
C35 C42 0.0100 0.0634 -0.0003
C36 C37 0.0100 0.0657 -0.0015
C36 C38 0.0100 0.0605 -0.0003
C32A C33A 0.0100 0.0513 0.0009
C32A C34A 0.0100 0.0585 -0.0012
C32A C36A 0.0100 0.0618 0.0008
C32A C37A 0.0100 0.0563 -0.0011
C33A C34A 0.0100 0.0639 0.0005
C33A C35A 0.0100 0.0624 0.0011
C33A C37A 0.0100 0.0498 -0.0017
C34A C35A 0.0100 0.0551 -0.0019
C34A C36A 0.0100 0.0500 -0.0015
C34A C38 0.0100 0.0623 -0.0018
C35A C36A 0.0100 0.0520 0.0018
C35A C37A 0.0100 0.0584 0.0007
C35A C38 0.0100 0.0649 -0.0016
C35A C39 0.0100 0.0608 -0.0005
C35A C42 0.0100 0.0641 -0.0013
C36A C37A 0.0100 0.0629 -0.0024
C36A C38 0.0100 0.0559 0.0031
C38 C39 0.0100 0.0496 -0.0019
C38 C40 0.0100 0.0586 0.0004
C38 C42 0.0100 0.0558 -0.0024
C39 C40 0.0100 0.0710 -0.0000
C39 C41 0.0100 0.0707 -0.0033
C39 C42 0.0100 0.0502 -0.0009
C40 C41 0.0100 0.0627 -0.0013
N8 O3 0.0100 0.2050 0.0010
N8 O4 0.0100 0.1464 0.0084
N8 O5 0.0100 0.1207 -0.0055
N9 O6 0.0100 0.2935 -0.0005
N9 O7 0.0100 0.1223 -0.0007
O3 O4 0.0100 0.1885 0.0063
O3 O5 0.0100 0.1727 -0.0017
O4 O5 0.0100 0.1249 -0.0162
O6 O7 0.0100 0.2225 -0.0012

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C1 C2 0.0100
C2 C3 0.0100
C3 C4 0.0100
C4 C5 0.0100
C6 C7 0.0100
C7 C8 0.0100
C7 C12 0.0100
C8 C9 0.0100
C9 C10 0.0100
C10 C11 0.0100
C11 C12 0.0100
C11 C13 0.0100
C13 C14 0.0100
C14 C15 0.0100
C15 C16 0.0100
C15 C20 0.0100
C16 C17 0.0100
C17 C18 0.0100
C18 C19 0.0100
C19 C20 0.0100
C19 C21 0.0100
C22 C23 0.0100
C22 C26 0.0100
C23 C24 0.0100
C24 C25 0.0100
C27 C28 0.0100
C28 C29 0.0100
C29 C30 0.0100
C30 C31 0.0100
C30 C32 0.0100
C32 C33 0.0100
C32 C37 0.0100
C33 C34 0.0100
C34 C35 0.0100
C35 C36 0.0100
C35 C38 0.0100
C36 C37 0.0100
C32A C33A 0.0100
C32A C37A 0.0100
C33A C34A 0.0100
C34A C35A 0.0100
C35A C36A 0.0100
C36A C37A 0.0100
C38 C39 0.0100
C38 C42 0.0100
C39 C40 0.0100
C40 C41 0.0100
N8 O3 0.0200
N8 O4 0.0200
N8 O5 0.0200
N9 O6 0.0200
N9 O7 0.0200

# start Validation Reply Form
_vrf_THETM01_MINAZ-1             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alert is due to the weakly diffracting nature of the
crystal. A large number of crystals were screened and a handful of data
sets were collected. The data set presented is the best collected. The crystal
packing affords large amounts of disordered solvent molecules that
contribute to the weak diffraction intensity. Data was collected out as far
as reasonably possible.
;
_vrf_PLAT088_MINAZ-1             
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.90 Note  
RESPONSE: The alarm of poor data / parameter ratio is due to the
crystal which diffracted quite weakly at high angle.
;
_vrf_PLAT342_MINAZ-1             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02618 Ang.  
RESPONSE: The low resolution of the data and the disorder present
within the molecules result in this alert.
;
_vrf_PLAT420_MINAZ-1             
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9B      .     Please Check 
RESPONSE: This alaram is due to the water molecule is present in a special position and 
it is disordered over two position.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MINAZ-6
_database_code_depnum_ccdc_archive 'CCDC 2466385'
loop_
_audit_author_name
_audit_author_address
'RAMKUMAR VENKATACHALAM'
;Indian Institute of Technology Madras, India
India
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_MINAZ-6             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:This is primarily due to the weak diffraction of the crystal at 
higher angles, which limited the collection of high-resolution reflections. 
Despite this, the obtained data are of sufficient quality for reliable 
structure solution and refinement.
;
_vrf_PLAT088_MINAZ-6             
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.58 Note
RESPONSE: The low data/parameter ratio is due to weak diffraction and limited 
data. The structure is nevertheless chemically and crystallographically sound.
;
_vrf_RINTA01_MINAZ-6             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: High Rint is due to weak diffraction and crystal quality. 
The structure is otherwise well refined and chemically reasonable.
;
_vrf_PLAT020_MINAZ-6             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.181 Report
RESPONSE: High Rint is due to weak diffraction and crystal quality. 
The structure is otherwise well refined and chemically reasonable.
;
_vrf_PLAT234_MINAZ-6             
;
PROBLEM: Large Hirshfeld Difference N2       --C4       .       0.30 Ang.
RESPONSE: The Hirshfeld difference is due to slight positional/thermal 
disorder and weak diffraction. The geometry is chemically reasonable.
;
_vrf_PLAT342_MINAZ-6             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03135 Ang.
RESPONSE: Low C--C bond precision is due to weak diffraction and limited 
data quality. The structure is otherwise chemically and crystallographically 
reasonable.
;
_vrf_PLAT414_MINAZ-6             
;
PROBLEM: Short Intra D-H..H-X       H2A      ..H8       .       1.85 Ang.
RESPONSE: The short intra-molecular H...H contact (H2A...H8 = 1.85 \%A)alarm 
is due to the close contact arises from the molecular geometry and  hydrogen-
bonding 
arrangement within the structure. This does not affect the structural model.
;
_vrf_PLAT234_MINAZ-6_2           
;
PROBLEM: Large Hirshfeld Difference Pd1      --N6       .       0.18 Ang.
RESPONSE: The Hirshfeld difference is due to slight positional/thermal disorder 
and weak diffraction. The geometry is chemically reasonable.
;
_vrf_PLAT414_MINAZ-6_2           
;
PROBLEM: Short Intra D-H..H-X       H3A      ..H18      .       1.91 Ang.
RESPONSE: The short intra-molecular H...H contact (H2A...H8 = 1.85 \%A)alarm is 
due to the close contact arises from the molecular geometry and  hydrogen-
bonding arrangement within the structure. This does not affect the structural 
model.
;
# Added during the CSD deposition process: Thursday 06 November 2025 05:20 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C92 H60 N12 O4 Pd2, 2(B F4), 6(C2H6OS),4(C4H8O),3(C2H3N)'
_chemical_formula_sum            'C126 H137 B2 F8 N15 O14 Pd2 S6'
_chemical_formula_weight         2664.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   22.5648(7)
_cell_length_b                   12.5886(4)
_cell_length_c                   43.6132(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.8900(10)
_cell_angle_gamma                90
_cell_volume                     12343.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    436
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.86

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             4280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.464
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SADABS, BRUKER 2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11931
_diffrn_reflns_av_unetI/netI     0.2162
_diffrn_reflns_av_R_equivalents  0.1805
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         16.994
_diffrn_reflns_theta_full        16.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3599
_reflns_number_gt                2513
_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.
 
The structure contained highly disordered solvent located in several void
regions that could not be modelled satisfactorily using discrete atomic
sites. Therefore, the PLATON SQUEEZE procedure (A. L. Spek, Acta Cryst. 
D65, 148--155, 2009) was applied to remove the contribution of the 
diffuse electron density from the diffraction data.

Diffuse solvent was treated with the SQUEEZE routine (PLATON).
SQUEEZE identified solvent-accessible voids of 3349 Å*3 per unit cell
containing a total of 1214 electrons per unit cell. These contributions
were removed from the structure-factor file (HKLF 5), and the model
was refined against the masked data. 

Based on the electron count, this corresponds approximately to 
four molecules of C₄H₈O (THF), three molecules of C₂ H₃ N 
(Acetonitrile)and 2 molecules of DMSO (C₂H₆O S) per formula unit, 
which is consistent with the crystallization conditions. 
These solvent molecules were not included in the final atomistic model.

The chemical formula, formula weight, F(000), and density values have been 
updated to include the squeezed solvent contribution, whereas the atomic 
coordinates and displacement parameters exclude the solvent atoms.

The reported chemical formula,formula weight, F(000), and derived quantities
refer only to the ordered portion of the structure. Attempts to model the solvent
explicitly were unsuccessful.
;

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_structure_solution    'Bruker D8 QUEST'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'ORTEP-3 (version 2023.1)(Farrugia, 2012)'
_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)+(0.1062P)²+54.8014P] 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         3599
_refine_ls_number_parameters     645
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.2906
_refine_ls_wR_factor_gt          0.2556
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8295(15) 0.111(3) 0.1085(9) 0.091(9) Uani 1 1 d . U . . .
C1 C 0.4746(10) 0.6855(18) 0.4659(7) 0.081(7) Uani 1 1 d . . . . .
H1 H 0.449376 0.643571 0.477332 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5127(14) 0.761(2) 0.4806(5) 0.105(8) Uani 1 1 d . . . . .
H2 H 0.513436 0.770922 0.502245 0.125 Uiso 1 1 calc R U . . .
C3 C 0.5506(9) 0.8224(16) 0.4626(6) 0.073(6) Uani 1 1 d . . . . .
H3 H 0.575610 0.875238 0.472381 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5512(9) 0.8060(17) 0.4313(6) 0.066(6) Uani 1 1 d . . . . .
C5 C 0.5087(8) 0.7305(15) 0.4182(5) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.504670 0.720317 0.396522 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5849(9) 0.8752(15) 0.3846(6) 0.057(6) Uani 1 1 d . U . . .
C7 C 0.6298(8) 0.9505(14) 0.3728(4) 0.060(5) Uani 1 1 d . U . . .
C8 C 0.6567(8) 1.0250(15) 0.3905(5) 0.080(6) Uani 1 1 d . U . . .
H8 H 0.648703 1.030537 0.411436 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6971(8) 1.0961(15) 0.3783(5) 0.075(6) Uani 1 1 d . U . . .
H9 H 0.714771 1.152081 0.390533 0.090 Uiso 1 1 calc R U . . .
C10 C 0.7101(8) 1.0823(14) 0.3486(5) 0.068(6) Uani 1 1 d . U . . .
H10 H 0.739514 1.126341 0.340778 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6821(8) 1.0061(14) 0.3293(5) 0.061(5) Uani 1 1 d . U . . .
C12 C 0.6435(7) 0.9382(13) 0.3427(4) 0.054(5) Uani 1 1 d . U . . .
H12 H 0.625887 0.881332 0.330869 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7275(9) 1.0089(17) 0.2412(6) 0.089(7) Uani 1 1 d . U . . .
C16 C 0.7645(12) 1.100(2) 0.2361(7) 0.129(9) Uani 1 1 d . U . . .
H16 H 0.774308 1.153108 0.251186 0.154 Uiso 1 1 calc R U . . .
C17 C 0.7852(14) 1.102(3) 0.2053(8) 0.169(12) Uani 1 1 d . U . . .
H17 H 0.813263 1.154022 0.200587 0.203 Uiso 1 1 calc R U . . .
C18 C 0.7653(12) 1.029(2) 0.1828(7) 0.131(9) Uani 1 1 d . U . . .
H18 H 0.776245 1.038305 0.162359 0.157 Uiso 1 1 calc R U . . .
C19 C 0.7292(9) 0.9437(18) 0.1896(5) 0.090(7) Uani 1 1 d . U . . .
C20 C 0.7110(8) 0.9332(15) 0.2189(5) 0.070(6) Uani 1 1 d . U . . .
H20 H 0.687195 0.874384 0.223835 0.084 Uiso 1 1 calc R U . . .
C21 C 0.7098(10) 0.8657(19) 0.1653(6) 0.082(7) Uani 1 1 d . U . . .
C22 C 0.7038(7) 0.8152(13) 0.1103(4) 0.049(5) Uani 1 1 d . U . . .
C23 C 0.7366(8) 0.8346(14) 0.0845(4) 0.059(5) Uani 1 1 d . U . . .
H23 H 0.767890 0.885076 0.084560 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7189(8) 0.7739(14) 0.0597(4) 0.064(5) Uani 1 1 d . U . . .
H24 H 0.737607 0.784808 0.041294 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6757(8) 0.6981(15) 0.0597(5) 0.071(6) Uani 1 1 d . U . . .
H25 H 0.665745 0.658418 0.041437 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6611(7) 0.7404(13) 0.1100(4) 0.049(5) Uani 1 1 d . U . . .
H26 H 0.640226 0.731103 0.127879 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6843(8) 0.4166(14) 0.0911(5) 0.062(5) Uani 1 1 d . U . . .
H27 H 0.687268 0.429387 0.069839 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7210(9) 0.3472(15) 0.1059(5) 0.074(6) Uani 1 1 d . U . . .
H28 H 0.751590 0.315895 0.095247 0.089 Uiso 1 1 calc R U . . .
C29 C 0.7160(8) 0.3183(14) 0.1371(4) 0.065(6) Uani 1 1 d . U . . .
H29 H 0.740110 0.264068 0.146803 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6748(9) 0.3721(15) 0.1525(5) 0.069(6) Uani 1 1 d . U . . .
C31 C 0.6381(8) 0.4449(15) 0.1363(5) 0.070(6) Uani 1 1 d . U . . .
H31 H 0.608385 0.479640 0.146737 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6375(11) 0.341(2) 0.2427(5) 0.073(6) Uani 0.469(15) 1 d G U P A 1
C35 C 0.6247(11) 0.2448(17) 0.2562(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H35 H 0.626597 0.180711 0.244865 0.087 Uiso 0.469(15) 1 calc R U P A 1
C36 C 0.6092(11) 0.2421(17) 0.2864(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H36 H 0.600432 0.176245 0.295626 0.087 Uiso 0.469(15) 1 calc R U P A 1
C37 C 0.6064(11) 0.336(2) 0.3030(5) 0.072(6) Uani 0.469(15) 1 d G U P A 1
C38 C 0.6192(12) 0.4323(17) 0.2895(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H38 H 0.617264 0.496408 0.300918 0.087 Uiso 0.469(15) 1 calc R U P A 1
C39 C 0.6347(11) 0.4350(17) 0.2594(6) 0.073(6) Uani 0.469(15) 1 d G U P A 1
H39 H 0.643429 0.500876 0.250157 0.087 Uiso 0.469(15) 1 calc R U P A 1
C34A C 0.6198(11) 0.3196(19) 0.2372(4) 0.074(6) Uani 0.531(15) 1 d G U P A 2
C35A C 0.6605(8) 0.2793(18) 0.2600(6) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H35A H 0.698053 0.254249 0.254781 0.088 Uiso 0.531(15) 1 calc R U P A 2
C36A C 0.6462(9) 0.2756(18) 0.2903(5) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H36A H 0.673982 0.248079 0.305888 0.088 Uiso 0.531(15) 1 calc R U P A 2
C37A C 0.5912(11) 0.3122(19) 0.2979(4) 0.074(6) Uani 0.531(15) 1 d G U P A 2
C38A C 0.5505(8) 0.3525(17) 0.2751(6) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H38A H 0.512866 0.377541 0.280304 0.088 Uiso 0.531(15) 1 calc R U P A 2
C39A C 0.5648(10) 0.3562(17) 0.2448(5) 0.074(6) Uani 0.531(15) 1 d G U P A 2
H39A H 0.536936 0.383712 0.229197 0.088 Uiso 0.531(15) 1 calc R U P A 2
C42 C 0.5471(9) 0.3590(16) 0.3865(5) 0.074(6) Uani 1 1 d . U . . .
C43 C 0.5628(8) 0.2958(16) 0.4118(5) 0.079(6) Uani 1 1 d . U . . .
H43 H 0.591117 0.240257 0.410732 0.095 Uiso 1 1 calc R U . . .
C44 C 0.5361(10) 0.3157(17) 0.4388(5) 0.097(7) Uani 1 1 d . U . . .
H44 H 0.547194 0.275844 0.456877 0.116 Uiso 1 1 calc R U . . .
C45 C 0.4930(9) 0.3943(16) 0.4391(5) 0.079(6) Uani 1 1 d . U . . .
H45 H 0.472673 0.402838 0.457096 0.095 Uiso 1 1 calc R U . . .
C46 C 0.5060(8) 0.4415(15) 0.3896(5) 0.074(6) Uani 1 1 d . U . . .
H46 H 0.497010 0.487433 0.372534 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5319(7) 0.6467(16) 0.3132(4) 0.079(6) Uani 1 1 d . . . . .
H47A H 0.544236 0.684148 0.295133 0.118 Uiso 1 1 calc R U . . .
H47B H 0.561901 0.657071 0.330588 0.118 Uiso 1 1 calc R U . . .
H47C H 0.527924 0.570665 0.308654 0.118 Uiso 1 1 calc R U . . .
C48 C 0.4167(9) 0.6396(17) 0.2919(4) 0.091(7) Uani 1 1 d . . . . .
H48A H 0.424288 0.675488 0.272678 0.137 Uiso 1 1 calc R U . . .
H48B H 0.426938 0.564214 0.290486 0.137 Uiso 1 1 calc R U . . .
H48C H 0.374524 0.646552 0.295354 0.137 Uiso 1 1 calc R U . . .
C49 C 0.3195(13) 0.339(2) 0.5041(7) 0.171(13) Uani 1 1 d . . . . .
H49A H 0.310280 0.309645 0.523952 0.257 Uiso 1 1 calc R U . . .
H49B H 0.282849 0.364928 0.492878 0.257 Uiso 1 1 calc R U . . .
H49C H 0.336937 0.283074 0.491980 0.257 Uiso 1 1 calc R U . . .
C50 C 0.3244(11) 0.537(2) 0.5267(6) 0.131(9) Uani 1 1 d . . . . .
H50A H 0.315978 0.511312 0.547085 0.196 Uiso 1 1 calc R U . . .
H50B H 0.343030 0.607414 0.528721 0.196 Uiso 1 1 calc R U . . .
H50C H 0.287193 0.542211 0.513463 0.196 Uiso 1 1 calc R U . . .
F1 F 0.8372(5) 0.1745(11) 0.1339(3) 0.119(4) Uani 1 1 d . . . . .
F2 F 0.8189(7) 0.1718(11) 0.0836(3) 0.137(5) Uani 1 1 d . . . . .
F3 F 0.8851(11) 0.0752(16) 0.1044(6) 0.250(12) Uani 1 1 d . . . . .
F4 F 0.7900(14) 0.0450(16) 0.1104(3) 0.300(17) Uani 1 1 d . . . . .
N1 N 0.4743(6) 0.6735(11) 0.4361(5) 0.060(4) Uani 1 1 d . . . . .
C13 C 0.6968(9) 0.9973(17) 0.2987(6) 0.075(7) Uani 1 1 d . . . . .
C14 C 0.7092(8) 1.0015(16) 0.2738(6) 0.070(7) Uani 1 1 d . . . . .
N4 N 0.6466(6) 0.6778(11) 0.0850(3) 0.059(4) Uani 1 1 d . . . . .
N5 N 0.6427(6) 0.4695(10) 0.1059(3) 0.051(4) Uani 1 1 d . . . . .
C32 C 0.6612(9) 0.3528(16) 0.1843(6) 0.077(7) Uani 1 1 d . . . . .
C33 C 0.6465(12) 0.338(2) 0.2091(7) 0.107(10) Uani 1 1 d . . . . .
C40 C 0.5819(11) 0.3309(19) 0.3323(7) 0.101(9) Uani 1 1 d . . . . .
C41 C 0.5671(10) 0.3406(17) 0.3569(6) 0.077(7) Uani 1 1 d . . . . .
N6 N 0.4787(6) 0.4586(11) 0.4152(3) 0.060(4) Uani 1 1 d . . . . .
N2 N 0.5860(7) 0.8697(11) 0.4150(4) 0.062(5) Uani 1 1 d . . . . .
H2A H 0.611564 0.910957 0.425613 0.074 Uiso 1 1 calc R U . . .
O2 O 0.5511(6) 0.8258(9) 0.3667(3) 0.072(4) Uani 1 1 d . . . . .
O3 O 0.6818(6) 0.7876(11) 0.1742(3) 0.085(4) Uani 1 1 d . . . . .
N3 N 0.7219(7) 0.8833(12) 0.1360(3) 0.072(5) Uani 1 1 d . . . . .
H3A H 0.742263 0.940762 0.132252 0.087 Uiso 1 1 calc R U . . .
O5 O 0.4455(5) 0.6379(9) 0.3507(3) 0.067(4) Uani 1 1 d . . . . .
O6 O 0.3847(7) 0.4894(12) 0.4797(3) 0.104(5) Uani 1 1 d . . . . .
Pd1 Pd 0.41554(7) 0.57044(11) 0.41518(3) 0.0624(8) Uani 1 1 d . . . . .
S1 S 0.4609(2) 0.6988(4) 0.32310(12) 0.0742(18) Uani 1 1 d . . . . .
S2 S 0.3726(3) 0.4489(5) 0.51041(16) 0.106(2) 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
B1 F4 1.23(3) . ?
B1 F2 1.33(3) . ?
B1 F1 1.36(3) . ?
B1 F3 1.36(3) . ?
C1 N1 1.31(2) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.44(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 N2 1.36(2) . ?
C4 C5 1.43(2) . ?
C5 N1 1.35(2) . ?
C5 H5 0.9500 . ?
C6 O2 1.21(2) . ?
C6 N2 1.33(2) . ?
C6 C7 1.51(2) . ?
C7 C8 1.33(2) . ?
C7 C12 1.38(2) . ?
C8 C9 1.41(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 C13 1.41(3) . ?
C12 H12 0.9500 . ?
C15 C20 1.39(2) . ?
C15 C16 1.45(3) . ?
C15 C14 1.52(3) . ?
C16 C17 1.46(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.40(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(3) . ?
C19 C21 1.48(3) . ?
C20 H20 0.9500 . ?
C21 O3 1.25(2) . ?
C21 N3 1.35(3) . ?
C22 C26 1.35(2) . ?
C22 C23 1.42(2) . ?
C22 N3 1.44(2) . ?
C23 C24 1.35(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 N4 1.36(2) . ?
C25 H25 0.9500 . ?
C26 N4 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.33(2) . ?
C27 N5 1.36(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.42(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.39(2) . ?
C30 C32 1.47(3) . ?
C31 N5 1.37(2) . ?
C31 H31 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C34 C33 1.50(3) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.43(3) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C34A C33 1.43(3) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40 1.55(3) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C42 C43 1.38(2) . ?
C42 C46 1.41(2) . ?
C42 C41 1.42(3) . ?
C43 C44 1.39(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.39(2) . ?
C44 H44 0.9500 . ?
C45 N6 1.34(2) . ?
C45 H45 0.9500 . ?
C46 N6 1.34(2) . ?
C46 H46 0.9500 . ?
C47 S1 1.816(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 S1 1.781(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 S2 1.84(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 S2 1.75(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 Pd1 2.016(15) . ?
C13 C14 1.14(2) . ?
N4 Pd1 1.947(15) 2_655 ?
N5 Pd1 1.995(13) 2_655 ?
C32 C33 1.17(3) . ?
C40 C41 1.16(3) . ?
N6 Pd1 2.004(14) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
O5 S1 1.493(12) . ?
O6 S2 1.481(14) . ?

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
F4 B1 F2 111(3) . . ?
F4 B1 F1 113(3) . . ?
F2 B1 F1 109(3) . . ?
F4 B1 F3 118(3) . . ?
F2 B1 F3 101(3) . . ?
F1 B1 F3 104(3) . . ?
N1 C1 C2 119(2) . . ?
N1 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C1 C2 C3 119(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N2 C4 C3 118.9(18) . . ?
N2 C4 C5 125(2) . . ?
C3 C4 C5 115(2) . . ?
N1 C5 C4 121.3(19) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
O2 C6 N2 124.9(19) . . ?
O2 C6 C7 120(2) . . ?
N2 C6 C7 114.6(19) . . ?
C8 C7 C12 120.1(18) . . ?
C8 C7 C6 122.4(19) . . ?
C12 C7 C6 117.6(17) . . ?
C7 C8 C9 121(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.2(19) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 122.7(19) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 116.0(19) . . ?
C12 C11 C13 124.1(18) . . ?
C10 C11 C13 119.8(17) . . ?
C7 C12 C11 122.1(17) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C20 C15 C16 124(2) . . ?
C20 C15 C14 122.4(19) . . ?
C16 C15 C14 114(2) . . ?
C15 C16 C17 113(3) . . ?
C15 C16 H16 123.7 . . ?
C17 C16 H16 123.7 . . ?
C18 C17 C16 122(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 121(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 C21 120(2) . . ?
C18 C19 C21 120(2) . . ?
C15 C20 C19 120(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O3 C21 N3 125(2) . . ?
O3 C21 C19 115(2) . . ?
N3 C21 C19 120(2) . . ?
C26 C22 C23 122.2(18) . . ?
C26 C22 N3 125.3(16) . . ?
C23 C22 N3 112.4(15) . . ?
C24 C23 C22 113.4(18) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
C23 C24 C25 124.0(19) . . ?
C23 C24 H24 118.0 . . ?
C25 C24 H24 118.0 . . ?
C24 C25 N4 121.7(19) . . ?
C24 C25 H25 119.2 . . ?
N4 C25 H25 119.2 . . ?
C22 C26 N4 122.3(17) . . ?
C22 C26 H26 118.8 . . ?
N4 C26 H26 118.8 . . ?
C28 C27 N5 121.2(19) . . ?
C28 C27 H27 119.4 . . ?
N5 C27 H27 119.4 . . ?
C27 C28 C29 122.3(19) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 117.1(18) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 C32 126.0(18) . . ?
C31 C30 C32 115.3(18) . . ?
N5 C31 C30 123.4(19) . . ?
N5 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 116(2) . . ?
C39 C34 C33 123(2) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C40 122(2) . . ?
C36 C37 C40 118(2) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33 111.6(19) . . ?
C39A C34A C33 127.0(18) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A C40 120.0(18) . . ?
C36A C37A C40 118.5(18) . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
C43 C42 C46 119(2) . . ?
C43 C42 C41 123(2) . . ?
C46 C42 C41 118(2) . . ?
C42 C43 C44 118(2) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
N6 C45 C44 123(2) . . ?
N6 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N6 C46 C42 123(2) . . ?
N6 C46 H46 118.3 . . ?
C42 C46 H46 118.3 . . ?
S1 C47 H47A 109.5 . . ?
S1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S1 C48 H48A 109.5 . . ?
S1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S2 C49 H49A 109.5 . . ?
S2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S2 C50 H50A 109.5 . . ?
S2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C1 N1 C5 123.8(17) . . ?
C1 N1 Pd1 118.1(16) . . ?
C5 N1 Pd1 118.0(16) . . ?
C14 C13 C11 173(2) . . ?
C13 C14 C15 178(2) . . ?
C26 N4 C25 116.4(17) . . ?
C26 N4 Pd1 121.9(11) . 2_655 ?
C25 N4 Pd1 121.6(13) . 2_655 ?
C27 N5 C31 117.3(15) . . ?
C27 N5 Pd1 123.3(12) . 2_655 ?
C31 N5 Pd1 119.2(11) . 2_655 ?
C33 C32 C30 176(2) . . ?
C32 C33 C34A 171(3) . . ?
C32 C33 C34 166(3) . . ?
C41 C40 C37 170(3) . . ?
C41 C40 C37A 171(3) . . ?
C40 C41 C42 176(3) . . ?
C45 N6 C46 117.1(17) . . ?
C45 N6 Pd1 123.4(14) . . ?
C46 N6 Pd1 119.4(13) . . ?
C6 N2 C4 126.2(17) . . ?
C6 N2 H2A 116.9 . . ?
C4 N2 H2A 116.9 . . ?
C21 N3 C22 124.9(17) . . ?
C21 N3 H3A 117.5 . . ?
C22 N3 H3A 117.5 . . ?
N4 Pd1 N5 89.7(5) 2_655 2_655 ?
N4 Pd1 N6 179.3(6) 2_655 . ?
N5 Pd1 N6 89.6(6) 2_655 . ?
N4 Pd1 N1 90.1(5) 2_655 . ?
N5 Pd1 N1 179.4(6) 2_655 . ?
N6 Pd1 N1 90.7(6) . . ?
O5 S1 C48 104.3(8) . . ?
O5 S1 C47 106.0(8) . . ?
C48 S1 C47 96.7(9) . . ?
O6 S2 C50 108.5(11) . . ?
O6 S2 C49 107.0(12) . . ?
C50 S2 C49 96.9(13) . . ?

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 0(3) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C3 C4 N2 177.2(18) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
N2 C4 C5 N1 -177.3(16) . . . . ?
C3 C4 C5 N1 -5(2) . . . . ?
O2 C6 C7 C8 162.5(18) . . . . ?
N2 C6 C7 C8 -17(2) . . . . ?
O2 C6 C7 C12 -19(2) . . . . ?
N2 C6 C7 C12 161.5(16) . . . . ?
C12 C7 C8 C9 3(3) . . . . ?
C6 C7 C8 C9 -177.9(16) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C12 -5(3) . . . . ?
C9 C10 C11 C13 178.9(18) . . . . ?
C8 C7 C12 C11 -4(3) . . . . ?
C6 C7 C12 C11 176.9(15) . . . . ?
C10 C11 C12 C7 5(2) . . . . ?
C13 C11 C12 C7 -179.4(17) . . . . ?
C20 C15 C16 C17 -3(3) . . . . ?
C14 C15 C16 C17 176(2) . . . . ?
C15 C16 C17 C18 7(4) . . . . ?
C16 C17 C18 C19 -7(4) . . . . ?
C17 C18 C19 C20 3(4) . . . . ?
C17 C18 C19 C21 -178(2) . . . . ?
C16 C15 C20 C19 -1(3) . . . . ?
C14 C15 C20 C19 -179.6(18) . . . . ?
C18 C19 C20 C15 1(3) . . . . ?
C21 C19 C20 C15 -177.6(18) . . . . ?
C20 C19 C21 O3 -7(3) . . . . ?
C18 C19 C21 O3 175(2) . . . . ?
C20 C19 C21 N3 172.1(18) . . . . ?
C18 C19 C21 N3 -7(3) . . . . ?
C26 C22 C23 C24 2(2) . . . . ?
N3 C22 C23 C24 -177.8(14) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 N4 0(3) . . . . ?
C23 C22 C26 N4 1(2) . . . . ?
N3 C22 C26 N4 -179.2(14) . . . . ?
N5 C27 C28 C29 5(3) . . . . ?
C27 C28 C29 C30 -6(3) . . . . ?
C28 C29 C30 C31 5(3) . . . . ?
C28 C29 C30 C32 178.0(18) . . . . ?
C29 C30 C31 N5 -3(3) . . . . ?
C32 C30 C31 N5 -177.1(16) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 -173(2) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C40 171(2) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C40 C37 C38 C39 -171(2) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 172(2) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C33 C34A C35A C36A 168(2) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C36A C37A C40 -166(2) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C40 C37A C38A C39A 166(2) . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C33 C34A C39A C38A -166(3) . . . . ?
C46 C42 C43 C44 1(3) . . . . ?
C41 C42 C43 C44 -174.0(19) . . . . ?
C42 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 N6 -5(3) . . . . ?
C43 C42 C46 N6 -4(3) . . . . ?
C41 C42 C46 N6 171.9(18) . . . . ?
C2 C1 N1 C5 0(3) . . . . ?
C2 C1 N1 Pd1 -176.5(15) . . . . ?
C4 C5 N1 C1 3(3) . . . . ?
C4 C5 N1 Pd1 179.5(12) . . . . ?
C22 C26 N4 C25 -3(2) . . . . ?
C22 C26 N4 Pd1 -179.7(12) . . . 2_655 ?
C24 C25 N4 C26 3(2) . . . . ?
C24 C25 N4 Pd1 179.4(12) . . . 2_655 ?
C28 C27 N5 C31 -3(2) . . . . ?
C28 C27 N5 Pd1 -177.7(13) . . . 2_655 ?
C30 C31 N5 C27 2(2) . . . . ?
C30 C31 N5 Pd1 177.0(13) . . . 2_655 ?
C35 C34 C33 C32 -151(10) . . . . ?
C39 C34 C33 C32 36(11) . . . . ?
C38 C37 C40 C41 -33(16) . . . . ?
C36 C37 C40 C41 156(15) . . . . ?
C44 C45 N6 C46 3(3) . . . . ?
C44 C45 N6 Pd1 178.8(14) . . . . ?
C42 C46 N6 C45 1(3) . . . . ?
C42 C46 N6 Pd1 -174.4(14) . . . . ?
O2 C6 N2 C4 2(3) . . . . ?
C7 C6 N2 C4 -178.2(15) . . . . ?
C3 C4 N2 C6 -169.1(17) . . . . ?
C5 C4 N2 C6 3(3) . . . . ?
O3 C21 N3 C22 1(3) . . . . ?
C19 C21 N3 C22 -178.0(17) . . . . ?
C26 C22 N3 C21 17(3) . . . . ?
C23 C22 N3 C21 -162.4(17) . . . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_Minaz-1D
_database_code_depnum_ccdc_archive 'CCDC 2466384'
loop_
_audit_author_name
_audit_author_address
'RAMKUMAR VENKATACHALAM'
;Indian Institute of Technology Madras, India
India
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2025/1
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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'
'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'

_cell_length_a                   37.422(5)
_cell_length_b                   19.921(3)
_cell_length_c                   12.7873(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9533(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      18.6

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             3420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   'SADABS, (Bruker,2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173960
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         18.837
_diffrn_reflns_theta_full        18.837
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3884
_reflns_number_gt                3108
_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.
 
The structure contained highly disordered solvent located in several void
regions that could not be modelled satisfactorily using discrete atomic
sites. Therefore, the PLATON SQUEEZE procedure (A. L. Spek, Acta Cryst. 
D65, 148--155, 2009) was applied to remove the contribution of the 
diffuse electron density from the diffraction data.

Diffuse solvent was treated with the SQUEEZE routine (PLATON).
SQUEEZE identified solvent-accessible voids of 2165Å*3 per unit cell
containing a total of 875 electrons per unit cell. These contributions
were removed from the structure-factor file (HKLF 5), and the model
was refined against the masked data. 

Based on the electron count, this corresponds approximately to 
two molecules of C₇H₈, one molecule of C₄ H₁₀ O and 2 molecules 
of DMSO (C₂H₆O S) per formula unit, which is consistent with the 
crystallization conditions. These solvent molecules were not included in 
the final atomistic model. 
The chemical formula, formula weight, F(000), and density values have been 
updated to include the squeezed solvent contribution, whereas the atomic 
coordinates and displacement parameters exclude the solvent atoms.

The reported chemical formula,formula weight, F(000), and derived quantities
refer only to the ordered portion of the structure. Attempts to model the solvent
explicitly were unsuccessful. 
;

_computing_data_collection       'Bruker D8 QUEST'
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_structure_solution    'Bruker D8 QUEST'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Mercury (Bruno et al., 2002)'
_computing_publication_material  'ORTEP-3 (version 2023.1)(Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0961P)²+55.8689P] 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         3884
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 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 . .


_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 1.321(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_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_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) . . . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.082




# start Validation Reply Form
_vrf_THETM01_Minaz-1D            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This alarm is due to the poor resolution of the data. The 
crystal diffracted very weakly at high angles.
;
_vrf_PLAT088_Minaz-1D            
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.51 Note  
RESPONSE: The crystal was very weakly diffracting at higher angles 
and the best possible crystal was utilized for the data collection. 
Some atoms could not be modelled and so SQUEEZE was applied for 
neat structure modelling.
;
# end Validation Reply Form
