# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_L1H
_database_code_depnum_ccdc_archive 'CCDC 2496016'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H17 N5 O)'
_chemical_formula_sum            'C40 H34 N10 O2'
_chemical_formula_weight         686.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
_chemical_oxdiff_usercomment     Mo
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'

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

_cell_length_a                   11.8050(10)
_cell_length_b                   11.9329(10)
_cell_length_c                   13.5763(12)
_cell_angle_alpha                103.728(7)
_cell_angle_beta                 91.311(7)
_cell_angle_gamma                104.029(8)
_cell_volume                     1795.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    297
_cell_measurement_theta_max      22.1940
_cell_measurement_theta_min      2.5550
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11759
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.8605
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   8.00   1.00   10.66    --  -17.56 -77.00  90.00   34
  2  ω     41.00  67.00   1.00   10.66    --   20.76-178.00 120.00   26
  3  ω     30.00  63.00   1.00   10.66    --   20.76 -99.00 -30.00   33
  4  ω      7.00  90.00   1.00   10.66    --   20.76  57.00  90.00   83
  5  ω    -48.00  11.00   1.00   10.66    --   20.76 -57.00-180.00   59
  6  ω    -20.00  54.00   1.00   10.66    --   20.76 -99.00-120.00   74
  7  ω    -48.00  30.00   1.00   10.66    --   20.76 -57.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168801000
_diffrn_orient_matrix_UB_12      0.0616064000
_diffrn_orient_matrix_UB_13      0.0013003000
_diffrn_orient_matrix_UB_21      0.0598210000
_diffrn_orient_matrix_UB_22      -0.0007118000
_diffrn_orient_matrix_UB_23      0.0040110000
_diffrn_orient_matrix_UB_31      -0.0004531000
_diffrn_orient_matrix_UB_32      -0.0144589000
_diffrn_orient_matrix_UB_33      -0.0538137000
_diffrn_oxdiff_ac4_digest_frames 
;
01f979b8b812d38d609286615115674173000275114
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2800
_reflns_number_total             6303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0103(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²+0.5483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.2329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C2(H2), C21(H21), C22(H22), C23(H23), C24(H24),
 C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N7(H7A,H7B)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.1104(3) 0.3856(3) 0.4468(2) 0.0926(11) Uani 1 1 d . U . . .
N1 N 0.6156(5) 0.0204(4) -0.0775(3) 0.1049(16) Uani 1 1 d . U . . .
N2 N 0.8061(4) 0.0621(3) 0.0483(3) 0.0997(14) Uani 1 1 d . U . . .
H2A H 0.866756 0.070289 0.088212 0.120 Uiso 1 1 calc R U . . .
H2B H 0.760543 -0.007609 0.022696 0.120 Uiso 1 1 calc R U . . .
N3 N 0.8416(3) 0.2684(3) 0.0579(3) 0.0661(10) Uani 1 1 d . U . . .
N4 N 0.9857(3) 0.2286(3) 0.1718(3) 0.0662(10) Uani 1 1 d . U . . .
N5 N 1.0923(3) 0.4151(3) 0.2321(3) 0.0622(9) Uani 1 1 d . U . . .
C1 C 0.5139(7) -0.0015(6) -0.1374(5) 0.125(3) Uani 1 1 d . U . . .
H1 H 0.472581 -0.080508 -0.164020 0.150 Uiso 1 1 calc R U . . .
C3 C 0.5311(5) 0.2005(6) -0.1257(4) 0.121(2) Uani 1 1 d . U . . .
H3 H 0.503784 0.261284 -0.141855 0.145 Uiso 1 1 calc R U . . .
C4 C 0.6349(5) 0.2265(5) -0.0664(4) 0.0942(17) Uani 1 1 d . U . . .
H4 H 0.678114 0.305167 -0.041599 0.113 Uiso 1 1 calc R U . . .
C5 C 0.6740(4) 0.1341(4) -0.0442(3) 0.0726(14) Uani 1 1 d . U . . .
C6 C 0.7824(4) 0.1584(4) 0.0259(4) 0.0734(13) Uani 1 1 d . U . . .
C7 C 0.9395(4) 0.3009(4) 0.1268(3) 0.0630(11) Uani 1 1 d . U . . .
C8 C 1.0050(4) 0.4188(4) 0.1619(3) 0.0599(11) Uani 1 1 d . U . . .
C9 C 1.0054(4) 0.5281(4) 0.1401(3) 0.0734(13) Uani 1 1 d . U . . .
H9 H 0.947676 0.532239 0.094221 0.088 Uiso 1 1 calc R U . . .
C10 C 1.0895(5) 0.6274(4) 0.1857(4) 0.0836(14) Uani 1 1 d . U . . .
H10 H 1.090249 0.699846 0.171113 0.100 Uiso 1 1 calc R U . . .
C11 C 1.1770(4) 0.6202(4) 0.2561(4) 0.0815(14) Uani 1 1 d . U . . .
H11 H 1.234577 0.688976 0.286886 0.098 Uiso 1 1 calc R U . . .
C12 C 1.1792(4) 0.5172(4) 0.2797(3) 0.0715(13) Uani 1 1 d . U . . .
H12 H 1.236867 0.514312 0.326205 0.086 Uiso 1 1 calc R U . . .
C13 C 1.0766(4) 0.2980(4) 0.2364(3) 0.0648(12) Uani 1 1 d . U . . .
C14 C 1.1493(4) 0.2551(4) 0.3007(4) 0.0669(12) Uani 1 1 d . U . . .
C15 C 1.1955(4) 0.1608(4) 0.2548(4) 0.0751(13) Uani 1 1 d . U . . .
H15 H 1.184327 0.130697 0.184592 0.090 Uiso 1 1 calc R U . . .
C16 C 1.2580(4) 0.1113(5) 0.3128(5) 0.0882(15) Uani 1 1 d . U . . .
H16 H 1.289124 0.048369 0.282178 0.106 Uiso 1 1 calc R U . . .
C17 C 1.2734(4) 0.1576(5) 0.4178(5) 0.0928(16) Uani 1 1 d . U . . .
H17 H 1.316344 0.125951 0.457396 0.111 Uiso 1 1 calc R U . . .
C18 C 1.2266(5) 0.2485(5) 0.4634(4) 0.0863(15) Uani 1 1 d . U . . .
H18 H 1.237665 0.278124 0.533690 0.104 Uiso 1 1 calc R U . . .
C19 C 1.1636(4) 0.2967(4) 0.4067(4) 0.0762(13) Uani 1 1 d . U . . .
C20 C 1.0960(6) 0.4083(5) 0.5533(4) 0.124(2) Uani 1 1 d . U . . .
H20A H 1.056097 0.335443 0.569435 0.186 Uiso 1 1 calc R U . . .
H20B H 1.050737 0.465883 0.571184 0.186 Uiso 1 1 calc R U . . .
H20C H 1.171515 0.438731 0.590953 0.186 Uiso 1 1 calc R U . . .
C2 C 0.4695(6) 0.0854(8) -0.1603(5) 0.125(3) Uani 1 1 d . U . . .
H2 H 0.398194 0.065975 -0.198951 0.150 Uiso 1 1 calc R U . . .
O2 O 0.3416(3) 0.4005(3) 0.9562(3) 0.1077(13) Uani 1 1 d . U . . .
N6 N 0.7011(4) 0.0994(3) 0.4817(3) 0.1055(16) Uani 1 1 d . U . . .
N7 N 0.5303(3) 0.1292(3) 0.5955(3) 0.0874(13) Uani 1 1 d . U . . .
H7A H 0.474874 0.133739 0.635023 0.105 Uiso 1 1 calc R U . . .
H7B H 0.552331 0.064088 0.578177 0.105 Uiso 1 1 calc R U . . .
N8 N 0.5594(3) 0.3259(3) 0.5799(3) 0.0711(11) Uani 1 1 d . U . . .
N9 N 0.3962(3) 0.2711(3) 0.6849(2) 0.0610(10) Uani 1 1 d . U . . .
N10 N 0.3693(3) 0.4498(3) 0.7468(3) 0.0740(11) Uani 1 1 d . U . . .
C40 C 0.3618(6) 0.4291(7) 1.0656(4) 0.160(3) Uani 1 1 d . U . . .
H40A H 0.366114 0.358763 1.086522 0.240 Uiso 1 1 calc R U . . .
H40B H 0.298603 0.458422 1.095986 0.240 Uiso 1 1 calc R U . . .
H40C H 0.434210 0.489210 1.087001 0.240 Uiso 1 1 calc R U . . .
C21 C 0.7836(5) 0.0760(5) 0.4195(5) 0.133(3) Uani 1 1 d . U . . .
H21 H 0.803292 0.003894 0.413669 0.159 Uiso 1 1 calc R U . . .
C22 C 0.8398(5) 0.1493(5) 0.3651(4) 0.110(2) Uani 1 1 d . U . . .
H22 H 0.893175 0.126979 0.320018 0.132 Uiso 1 1 calc R U . . .
C23 C 0.8162(5) 0.2551(5) 0.3781(5) 0.140(3) Uani 1 1 d . U . . .
H23 H 0.855745 0.310059 0.344185 0.168 Uiso 1 1 calc R U . . .
C24 C 0.7320(5) 0.2827(4) 0.4428(4) 0.120(2) Uani 1 1 d . U . . .
H24 H 0.714779 0.356438 0.452537 0.144 Uiso 1 1 calc R U . . .
C25 C 0.6751(4) 0.2018(3) 0.4916(3) 0.0695(13) Uani 1 1 d . U . . .
C26 C 0.5821(3) 0.2227(4) 0.5611(3) 0.0645(12) Uani 1 1 d . U . . .
C27 C 0.4750(3) 0.3512(3) 0.6453(3) 0.0659(12) Uani 1 1 d . U . . .
C28 C 0.4597(4) 0.4642(4) 0.6817(3) 0.0780(15) Uani 1 1 d . U . . .
C29 C 0.5096(4) 0.5775(4) 0.6690(4) 0.110(2) Uani 1 1 d . U . . .
H29 H 0.569883 0.588544 0.626573 0.132 Uiso 1 1 calc R U . . .
C30 C 0.4706(5) 0.6716(4) 0.7179(5) 0.144(3) Uani 1 1 d . U . . .
H30 H 0.503678 0.747536 0.709696 0.173 Uiso 1 1 calc R U . . .
C31 C 0.3776(5) 0.6526(4) 0.7827(5) 0.130(3) Uani 1 1 d . U . . .
H31 H 0.351255 0.717733 0.816380 0.156 Uiso 1 1 calc R U . . .
C32 C 0.3278(4) 0.5467(4) 0.7965(4) 0.0918(17) Uani 1 1 d . U . . .
H32 H 0.266713 0.536673 0.838283 0.110 Uiso 1 1 calc R U . . .
C33 C 0.3339(3) 0.3328(3) 0.7460(3) 0.0625(12) Uani 1 1 d . U . . .
C34 C 0.2408(3) 0.2793(3) 0.8034(3) 0.0590(11) Uani 1 1 d . U . . .
C35 C 0.1478(4) 0.1885(3) 0.7513(4) 0.0738(13) Uani 1 1 d . U . . .
H35 H 0.142007 0.166338 0.680515 0.089 Uiso 1 1 calc R U . . .
C36 C 0.0624(4) 0.1298(4) 0.8038(4) 0.0869(16) Uani 1 1 d . U . . .
H36 H 0.000180 0.068130 0.768418 0.104 Uiso 1 1 calc R U . . .
C37 C 0.0709(4) 0.1637(4) 0.9079(5) 0.0897(17) Uani 1 1 d . U . . .
H37 H 0.014119 0.124173 0.942838 0.108 Uiso 1 1 calc R U . . .
C38 C 0.1607(4) 0.2540(4) 0.9614(4) 0.0834(15) Uani 1 1 d . U . . .
H38 H 0.164097 0.276629 1.032073 0.100 Uiso 1 1 calc R U . . .
C39 C 0.2467(4) 0.3118(4) 0.9103(4) 0.0704(13) Uani 1 1 d . U . . .


_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
O1 C19 1.371(5) . ?
O1 C20 1.429(5) . ?
N1 C1 1.368(8) . ?
N1 C5 1.327(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.344(6) . ?
N3 C6 1.293(5) . ?
N3 C7 1.386(5) . ?
N4 C7 1.370(5) . ?
N4 C13 1.337(5) . ?
N5 C8 1.403(5) . ?
N5 C12 1.394(5) . ?
N5 C13 1.380(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(7) . ?
C3 C2 1.352(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C5 C6 1.504(7) . ?
C7 C8 1.394(5) . ?
C8 C9 1.404(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.422(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.348(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.467(6) . ?
C14 C15 1.389(6) . ?
C14 C19 1.399(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 H2 0.9300 . ?
O2 C40 1.443(6) . ?
O2 C39 1.358(5) . ?
N6 C21 1.341(5) . ?
N6 C25 1.308(5) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C26 1.330(5) . ?
N8 C26 1.291(5) . ?
N8 C27 1.390(4) . ?
N9 C27 1.380(5) . ?
N9 C33 1.331(4) . ?
N10 C28 1.405(4) . ?
N10 C32 1.397(5) . ?
N10 C33 1.354(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.340(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.330(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.353(6) . ?
C25 C26 1.492(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.392(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.430(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.318(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.469(5) . ?
C34 C35 1.380(5) . ?
C34 C39 1.406(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(6) . ?

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
C19 O1 C20 116.9(4) . . ?
C5 N1 C1 116.0(6) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
C6 N3 C7 121.4(4) . . ?
C13 N4 C7 107.6(4) . . ?
C12 N5 C8 121.4(4) . . ?
C13 N5 C8 107.8(4) . . ?
C13 N5 C12 130.6(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 N1 124.0(6) . . ?
C2 C1 H1 118.0 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C6 115.9(5) . . ?
C4 C5 C6 121.1(4) . . ?
N2 C6 C5 115.6(4) . . ?
N3 C6 N2 127.5(5) . . ?
N3 C6 C5 116.9(5) . . ?
N3 C7 C8 122.3(4) . . ?
N4 C7 N3 127.8(4) . . ?
N4 C7 C8 109.9(4) . . ?
N5 C8 C9 118.9(4) . . ?
C7 C8 N5 105.0(4) . . ?
C7 C8 C9 136.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.8 . . ?
N5 C12 H12 121.1 . . ?
C11 C12 N5 117.8(5) . . ?
C11 C12 H12 121.1 . . ?
N4 C13 N5 109.7(4) . . ?
N4 C13 C14 124.8(4) . . ?
N5 C13 C14 125.5(4) . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 C19 119.0(5) . . ?
C19 C14 C13 122.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
O1 C19 C14 115.6(5) . . ?
C18 C19 O1 124.3(5) . . ?
C18 C19 C14 120.1(5) . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2 120.7 . . ?
C39 O2 C40 118.5(4) . . ?
C25 N6 C21 117.8(4) . . ?
H7A N7 H7B 120.0 . . ?
C26 N7 H7A 120.0 . . ?
C26 N7 H7B 120.0 . . ?
C26 N8 C27 120.7(3) . . ?
C33 N9 C27 107.2(3) . . ?
C32 N10 C28 121.0(4) . . ?
C33 N10 C28 108.3(3) . . ?
C33 N10 C32 130.7(3) . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C21 H21 117.7 . . ?
C22 C21 N6 124.5(5) . . ?
C22 C21 H21 117.7 . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.5(5) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
N6 C25 C24 121.0(4) . . ?
N6 C25 C26 115.5(4) . . ?
C24 C25 C26 123.4(4) . . ?
N7 C26 C25 114.4(4) . . ?
N8 C26 N7 127.5(4) . . ?
N8 C26 C25 118.1(4) . . ?
N9 C27 N8 126.7(4) . . ?
C28 C27 N8 123.6(3) . . ?
C28 C27 N9 109.6(3) . . ?
C27 C28 N10 104.8(3) . . ?
C27 C28 C29 136.3(4) . . ?
C29 C28 N10 118.9(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.7(4) . . ?
C32 C31 H31 118.7 . . ?
N10 C32 H32 120.9 . . ?
C31 C32 N10 118.2(4) . . ?
C31 C32 H32 120.9 . . ?
N9 C33 N10 110.1(3) . . ?
N9 C33 C34 123.9(4) . . ?
N10 C33 C34 126.0(3) . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 C39 118.5(4) . . ?
C39 C34 C33 122.3(4) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
O2 C39 C34 115.1(4) . . ?
O2 C39 C38 124.5(4) . . ?
C38 C39 C34 120.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.8(10) . . . . ?
N1 C5 C6 N2 -1.4(5) . . . . ?
N1 C5 C6 N3 178.9(4) . . . . ?
N3 C7 C8 N5 177.8(3) . . . . ?
N3 C7 C8 C9 -5.9(7) . . . . ?
N4 C7 C8 N5 -1.0(4) . . . . ?
N4 C7 C8 C9 175.3(4) . . . . ?
N4 C13 C14 C15 50.8(5) . . . . ?
N4 C13 C14 C19 -122.3(5) . . . . ?
N5 C8 C9 C10 0.6(6) . . . . ?
N5 C13 C14 C15 -128.1(4) . . . . ?
N5 C13 C14 C19 58.8(5) . . . . ?
C1 N1 C5 C4 1.0(7) . . . . ?
C1 N1 C5 C6 177.0(4) . . . . ?
C3 C4 C5 N1 -0.1(8) . . . . ?
C3 C4 C5 C6 -175.9(4) . . . . ?
C4 C3 C2 C1 -1.7(10) . . . . ?
C4 C5 C6 N2 174.7(4) . . . . ?
C4 C5 C6 N3 -5.1(6) . . . . ?
C5 N1 C1 C2 -2.4(9) . . . . ?
C6 N3 C7 N4 -1.7(6) . . . . ?
C6 N3 C7 C8 179.7(3) . . . . ?
C7 N3 C6 N2 -3.0(6) . . . . ?
C7 N3 C6 C5 176.7(3) . . . . ?
C7 N4 C13 N5 -1.6(4) . . . . ?
C7 N4 C13 C14 179.3(4) . . . . ?
C7 C8 C9 C10 -175.3(4) . . . . ?
C8 N5 C12 C11 -0.1(5) . . . . ?
C8 N5 C13 N4 1.0(4) . . . . ?
C8 N5 C13 C14 -180.0(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 N5 0.4(6) . . . . ?
C12 N5 C8 C7 176.7(3) . . . . ?
C12 N5 C8 C9 -0.4(5) . . . . ?
C12 N5 C13 N4 -175.2(3) . . . . ?
C12 N5 C13 C14 3.8(6) . . . . ?
C13 N4 C7 N3 -177.1(4) . . . . ?
C13 N4 C7 C8 1.7(4) . . . . ?
C13 N5 C8 C7 0.0(4) . . . . ?
C13 N5 C8 C9 -177.0(3) . . . . ?
C13 N5 C12 C11 175.7(4) . . . . ?
C13 C14 C15 C16 -175.5(4) . . . . ?
C13 C14 C19 O1 -3.6(6) . . . . ?
C13 C14 C19 C18 176.1(4) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C14 C19 O1 -176.7(4) . . . . ?
C15 C14 C19 C18 3.0(6) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 O1 177.8(4) . . . . ?
C17 C18 C19 C14 -1.8(7) . . . . ?
C19 C14 C15 C16 -2.1(6) . . . . ?
C20 O1 C19 C14 163.8(4) . . . . ?
C20 O1 C19 C18 -15.8(7) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
N6 C21 C22 C23 3.8(11) . . . . ?
N6 C25 C26 N7 -6.3(6) . . . . ?
N6 C25 C26 N8 174.7(5) . . . . ?
N8 C27 C28 N10 -178.0(4) . . . . ?
N8 C27 C28 C29 2.0(10) . . . . ?
N9 C27 C28 N10 1.0(5) . . . . ?
N9 C27 C28 C29 -179.0(6) . . . . ?
N9 C33 C34 C35 -57.0(6) . . . . ?
N9 C33 C34 C39 118.7(5) . . . . ?
N10 C28 C29 C30 -0.6(9) . . . . ?
N10 C33 C34 C35 123.1(5) . . . . ?
N10 C33 C34 C39 -61.3(7) . . . . ?
C40 O2 C39 C34 -172.5(5) . . . . ?
C40 O2 C39 C38 6.8(7) . . . . ?
C21 N6 C25 C24 -1.7(8) . . . . ?
C21 N6 C25 C26 179.6(5) . . . . ?
C21 C22 C23 C24 -2.9(11) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 N6 2.4(9) . . . . ?
C23 C24 C25 C26 -179.0(5) . . . . ?
C24 C25 C26 N7 175.0(5) . . . . ?
C24 C25 C26 N8 -3.9(7) . . . . ?
C25 N6 C21 C22 -1.4(10) . . . . ?
C26 N8 C27 N9 -9.9(7) . . . . ?
C26 N8 C27 C28 168.9(5) . . . . ?
C27 N8 C26 N7 2.2(7) . . . . ?
C27 N8 C26 C25 -179.0(4) . . . . ?
C27 N9 C33 N10 0.3(5) . . . . ?
C27 N9 C33 C34 -179.7(4) . . . . ?
C27 C28 C29 C30 179.4(6) . . . . ?
C28 N10 C32 C31 -1.6(8) . . . . ?
C28 N10 C33 N9 0.3(5) . . . . ?
C28 N10 C33 C34 -179.7(4) . . . . ?
C28 C29 C30 C31 -0.1(11) . . . . ?
C29 C30 C31 C32 -0.2(11) . . . . ?
C30 C31 C32 N10 1.0(10) . . . . ?
C32 N10 C28 C27 -178.6(4) . . . . ?
C32 N10 C28 C29 1.4(7) . . . . ?
C32 N10 C33 N9 177.8(5) . . . . ?
C32 N10 C33 C34 -2.3(8) . . . . ?
C33 N9 C27 N8 178.2(4) . . . . ?
C33 N9 C27 C28 -0.8(5) . . . . ?
C33 N10 C28 C27 -0.8(5) . . . . ?
C33 N10 C28 C29 179.2(5) . . . . ?
C33 N10 C32 C31 -178.8(6) . . . . ?
C33 C34 C35 C36 175.2(4) . . . . ?
C33 C34 C39 O2 3.4(6) . . . . ?
C33 C34 C39 C38 -176.0(4) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C34 C39 O2 179.1(4) . . . . ?
C35 C34 C39 C38 -0.3(6) . . . . ?
C35 C36 C37 C38 0.3(7) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 O2 -178.1(4) . . . . ?
C37 C38 C39 C34 1.2(7) . . . . ?
C39 C34 C35 C36 -0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.848
_oxdiff_exptl_absorpt_empirical_full_min 0.425
####################################################################### 
# 
# 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_L2H
_database_code_depnum_ccdc_archive 'CCDC 2496017'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N5 O'
_chemical_formula_sum            'C20 H17 N5 O'
_chemical_formula_weight         343.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5754(9)
_cell_length_b                   10.0125(7)
_cell_length_c                   12.8537(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.760(2)
_cell_angle_gamma                90
_cell_volume                     1741.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.8990.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2322
_reflns_number_total             3862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.0063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.03071(15) 0.4132(2) 0.13751(15) 0.0809(7) Uani 1 1 d . . . . .
N1 N 0.20680(18) 0.6245(3) 0.98162(17) 0.0637(6) Uani 1 1 d . . . . .
N3 N 0.33247(16) 0.4737(2) 0.78061(16) 0.0532(6) Uani 1 1 d . . . . .
N4 N 0.24884(15) 0.4691(2) 0.60191(16) 0.0522(5) Uani 1 1 d . . . . .
N5 N 0.37314(16) 0.3806(2) 0.52226(16) 0.0508(5) Uani 1 1 d . . . . .
N2 N 0.17742(18) 0.5816(3) 0.77605(18) 0.0718(7) Uani 1 1 d . . . . .
H2A H 0.163189 0.539005 0.718391 0.086 Uiso 1 1 d R U . . .
H2B H 0.129905 0.571544 0.815970 0.086 Uiso 1 1 d R U . . .
C1 C 0.2739(2) 0.5483(3) 0.9396(2) 0.0523(7) Uani 1 1 d . . . . .
C2 C 0.3500(2) 0.4860(3) 0.9989(2) 0.0613(7) Uani 1 1 d . . . . .
H2 H 0.396195 0.435359 0.966660 0.074 Uiso 1 1 calc R U . . .
C3 C 0.3572(2) 0.4992(3) 1.1052(2) 0.0726(9) Uani 1 1 d . . . . .
H3 H 0.407313 0.456596 1.146416 0.087 Uiso 1 1 calc R U . . .
C4 C 0.2887(3) 0.5769(4) 1.1496(2) 0.0741(9) Uani 1 1 d . . . . .
H4 H 0.291330 0.587756 1.221592 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2165(2) 0.6381(3) 1.0858(2) 0.0733(9) Uani 1 1 d . . . . .
H5 H 0.171450 0.692352 1.116565 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2620(2) 0.5319(3) 0.8241(2) 0.0502(6) Uani 1 1 d . . . . .
C7 C 0.32712(18) 0.4489(3) 0.67496(19) 0.0495(6) Uani 1 1 d . . . . .
C8 C 0.27681(19) 0.4267(3) 0.5105(2) 0.0510(6) Uani 1 1 d . . . . .
C9 C 0.40542(19) 0.3920(3) 0.6280(2) 0.0508(6) Uani 1 1 d . . . . .
C10 C 0.21410(19) 0.4212(3) 0.41310(19) 0.0502(6) Uani 1 1 d . . . . .
C11 C 0.1424(2) 0.5185(3) 0.3888(2) 0.0633(8) Uani 1 1 d . . . . .
H11 H 0.135338 0.588602 0.435036 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0821(2) 0.5125(3) 0.2978(2) 0.0698(9) Uani 1 1 d . . . . .
H12 H 0.034731 0.578442 0.283000 0.084 Uiso 1 1 calc R U . . .
C13 C 0.0913(2) 0.4087(3) 0.2279(2) 0.0592(7) Uani 1 1 d . . . . .
C14 C 0.1598(2) 0.3098(3) 0.2514(2) 0.0594(7) Uani 1 1 d . . . . .
H14 H 0.165753 0.238835 0.205612 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2196(2) 0.3164(3) 0.3432(2) 0.0579(7) Uani 1 1 d . . . . .
H15 H 0.265109 0.248436 0.358805 0.069 Uiso 1 1 calc R U . . .
C16 C 0.4394(2) 0.3444(3) 0.4504(2) 0.0593(7) Uani 1 1 d . . . . .
H16 H 0.419716 0.343592 0.379329 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5018(2) 0.3511(3) 0.6620(2) 0.0635(8) Uani 1 1 d . . . . .
H17 H 0.522474 0.352093 0.732761 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5643(2) 0.3105(3) 0.5922(3) 0.0733(9) Uani 1 1 d . . . . .
H18 H 0.627898 0.282685 0.614518 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5321(2) 0.3106(3) 0.4846(3) 0.0681(8) Uani 1 1 d . . . . .
H19 H 0.576375 0.286567 0.436328 0.082 Uiso 1 1 calc R U . . .
C20 C 0.0531(2) 0.3281(4) 0.0538(2) 0.0784(10) Uani 1 1 d . . . . .
H20A H 0.009256 0.347758 -0.006757 0.118 Uiso 1 1 calc R U . . .
H20B H 0.044930 0.236639 0.073654 0.118 Uiso 1 1 calc R U . . .
H20C H 0.120161 0.342719 0.038090 0.118 Uiso 1 1 calc R U . . .


_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
O1 C13 1.367(3) . ?
O1 C20 1.425(3) . ?
N1 C1 1.337(3) . ?
N1 C5 1.342(3) . ?
N3 C6 1.286(3) . ?
N3 C7 1.377(3) . ?
N4 C7 1.373(3) . ?
N4 C8 1.334(3) . ?
N5 C8 1.383(3) . ?
N5 C9 1.398(3) . ?
N5 C16 1.390(3) . ?
N2 H2A 0.8631 . ?
N2 H2B 0.8629 . ?
N2 C6 1.353(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.490(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9300 . ?
C7 C9 1.388(4) . ?
C8 C10 1.456(3) . ?
C9 C17 1.405(4) . ?
C10 C11 1.394(4) . ?
C10 C15 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(4) . ?
C13 C14 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C19 1.341(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.347(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.416(4) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C13 O1 C20 118.1(2) . . ?
C1 N1 C5 116.6(3) . . ?
C6 N3 C7 122.0(2) . . ?
C8 N4 C7 107.1(2) . . ?
C8 N5 C9 107.2(2) . . ?
C8 N5 C16 132.3(2) . . ?
C16 N5 C9 120.0(2) . . ?
H2A N2 H2B 109.1 . . ?
C6 N2 H2A 109.3 . . ?
C6 N2 H2B 109.5 . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 C6 116.4(2) . . ?
C2 C1 C6 121.0(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(3) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N3 C6 N2 127.0(2) . . ?
N3 C6 C1 117.4(2) . . ?
N2 C6 C1 115.6(2) . . ?
N3 C7 C9 121.6(2) . . ?
N4 C7 N3 128.5(2) . . ?
N4 C7 C9 109.9(2) . . ?
N4 C8 N5 110.2(2) . . ?
N4 C8 C10 125.5(2) . . ?
N5 C8 C10 124.1(2) . . ?
N5 C9 C17 119.1(2) . . ?
C7 C9 N5 105.5(2) . . ?
C7 C9 C17 135.4(3) . . ?
C11 C10 C8 120.9(2) . . ?
C15 C10 C8 121.8(2) . . ?
C15 C10 C11 117.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
O1 C13 C12 116.5(3) . . ?
O1 C13 C14 124.0(3) . . ?
C14 C13 C12 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C10 C15 H15 118.9 . . ?
C14 C15 C10 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
N5 C16 H16 120.4 . . ?
C19 C16 N5 119.3(3) . . ?
C19 C16 H16 120.4 . . ?
C9 C17 H17 119.9 . . ?
C18 C17 C9 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C16 C19 C18 121.7(3) . . ?
C16 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O1 C13 C14 C15 178.0(3) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C1 C6 N3 171.2(2) . . . . ?
N1 C1 C6 N2 -8.2(4) . . . . ?
N3 C7 C9 N5 179.2(2) . . . . ?
N3 C7 C9 C17 -2.7(5) . . . . ?
N4 C7 C9 N5 1.4(3) . . . . ?
N4 C7 C9 C17 179.4(3) . . . . ?
N4 C8 C10 C11 35.5(4) . . . . ?
N4 C8 C10 C15 -141.3(3) . . . . ?
N5 C8 C10 C11 -148.5(3) . . . . ?
N5 C8 C10 C15 34.7(4) . . . . ?
N5 C9 C17 C18 4.7(4) . . . . ?
N5 C16 C19 C18 0.1(4) . . . . ?
C1 N1 C5 C4 -1.4(5) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C2 C1 C6 N3 -9.6(4) . . . . ?
C2 C1 C6 N2 171.0(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 N1 1.6(5) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
C5 N1 C1 C6 179.1(2) . . . . ?
C6 N3 C7 N4 -5.7(4) . . . . ?
C6 N3 C7 C9 176.9(2) . . . . ?
C6 C1 C2 C3 -177.8(3) . . . . ?
C7 N3 C6 N2 -3.2(4) . . . . ?
C7 N3 C6 C1 177.4(2) . . . . ?
C7 N4 C8 N5 -0.8(3) . . . . ?
C7 N4 C8 C10 175.6(2) . . . . ?
C7 C9 C17 C18 -173.2(3) . . . . ?
C8 N4 C7 N3 -178.1(3) . . . . ?
C8 N4 C7 C9 -0.4(3) . . . . ?
C8 N5 C9 C7 -1.8(3) . . . . ?
C8 N5 C9 C17 179.8(2) . . . . ?
C8 N5 C16 C19 175.7(3) . . . . ?
C8 C10 C11 C12 -178.9(3) . . . . ?
C8 C10 C15 C14 179.3(3) . . . . ?
C9 N5 C8 N4 1.7(3) . . . . ?
C9 N5 C8 C10 -174.8(2) . . . . ?
C9 N5 C16 C19 5.2(4) . . . . ?
C9 C17 C18 C19 0.5(5) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C10 C15 C14 2.4(4) . . . . ?
C11 C12 C13 O1 -177.7(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C13 C14 C15 C10 -0.8(4) . . . . ?
C15 C10 C11 C12 -2.0(4) . . . . ?
C16 N5 C8 N4 -169.7(2) . . . . ?
C16 N5 C8 C10 13.8(4) . . . . ?
C16 N5 C9 C7 170.8(2) . . . . ?
C16 N5 C9 C17 -7.6(4) . . . . ?
C17 C18 C19 C16 -3.0(5) . . . . ?
C20 O1 C13 C12 165.4(3) . . . . ?
C20 O1 C13 C14 -13.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3o
_database_code_depnum_ccdc_archive 'CCDC 2496026'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N'
_chemical_formula_sum            'C28 H23 N'
_chemical_formula_weight         373.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.992(5)
_cell_length_b                   12.228(6)
_cell_length_c                   17.586(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.053(15)
_cell_angle_gamma                90
_cell_volume                     2132.6(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9472
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.9195.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56226
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.258
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             4658
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4658
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+1.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4661(3) 0.2361(2) 0.36488(15) 0.0659(8) Uani 1 1 d . . . . .
C1 C 0.6403(4) 0.6944(3) 0.0438(2) 0.0749(10) Uani 1 1 d . . . . .
C2 C 0.5535(4) 0.4795(3) 0.20862(19) 0.0654(9) Uani 1 1 d . . . . .
C3 C 0.6341(4) 0.8078(3) 0.0522(2) 0.0808(11) Uani 1 1 d . . . . .
H3 H 0.609972 0.837541 0.097194 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6633(5) 0.8749(4) -0.0052(3) 0.0978(14) Uani 1 1 d . . . . .
H4 H 0.656124 0.950222 0.000570 0.117 Uiso 1 1 calc R U . . .
C5 C 0.7029(5) 0.8340(5) -0.0714(3) 0.1033(14) Uani 1 1 d . . . . .
H5 H 0.728748 0.880364 -0.108900 0.124 Uiso 1 1 calc R U . . .
C6 C 0.7034(6) 0.7198(5) -0.0811(3) 0.1097(16) Uani 1 1 d . . . . .
H6 H 0.723606 0.690456 -0.127111 0.132 Uiso 1 1 calc R U . . .
C7 C 0.6751(5) 0.6525(4) -0.0249(2) 0.0912(13) Uani 1 1 d . . . . .
H7 H 0.678713 0.577213 -0.031819 0.109 Uiso 1 1 calc R U . . .
C8 C 0.6078(4) 0.6201(3) 0.1052(2) 0.0816(11) Uani 1 1 d . . . . .
C9 C 0.5841(4) 0.5615(3) 0.1484(2) 0.0629(9) Uani 1 1 d . . . . .
C10 C 0.6420(4) 0.3939(3) 0.2274(2) 0.0698(10) Uani 1 1 d . . . . .
H10 H 0.720954 0.389176 0.204514 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6142(4) 0.3152(3) 0.2798(2) 0.0679(9) Uani 1 1 d . . . . .
H11 H 0.675135 0.258620 0.292248 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4966(3) 0.3200(3) 0.31394(18) 0.0593(8) Uani 1 1 d . . . . .
C13 C 0.4094(4) 0.4078(3) 0.2966(2) 0.0677(9) Uani 1 1 d . . . . .
H13 H 0.331421 0.413695 0.320263 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4382(4) 0.4858(3) 0.2446(2) 0.0703(10) Uani 1 1 d . . . . .
H14 H 0.378964 0.543940 0.233446 0.084 Uiso 1 1 calc R U . . .
C15 C 0.4010(3) 0.2637(3) 0.42965(18) 0.0578(8) Uani 1 1 d . . . . .
C16 C 0.2826(4) 0.2141(3) 0.4450(2) 0.0706(10) Uani 1 1 d . . . . .
H16 H 0.244359 0.159099 0.412849 0.085 Uiso 1 1 calc R U . . .
C17 C 0.2210(4) 0.2454(3) 0.5077(2) 0.0767(10) Uani 1 1 d . . . . .
H17 H 0.142584 0.209922 0.517527 0.092 Uiso 1 1 calc R U . . .
C18 C 0.2727(4) 0.3281(3) 0.5560(2) 0.0715(10) Uani 1 1 d . . . . .
C19 C 0.3907(4) 0.3757(3) 0.5406(2) 0.0735(10) Uani 1 1 d . . . . .
H19 H 0.428896 0.430842 0.572696 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4543(4) 0.3442(3) 0.47890(19) 0.0674(9) Uani 1 1 d . . . . .
H20 H 0.534635 0.377916 0.470453 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4718(3) 0.1245(3) 0.34150(18) 0.0592(8) Uani 1 1 d . . . . .
C22 C 0.5020(4) 0.0424(3) 0.39479(19) 0.0719(10) Uani 1 1 d . . . . .
H22 H 0.522348 0.060113 0.446340 0.086 Uiso 1 1 calc R U . . .
C23 C 0.5022(4) -0.0658(3) 0.3721(2) 0.0766(11) Uani 1 1 d . . . . .
H23 H 0.520670 -0.119891 0.409079 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4757(4) -0.0956(3) 0.2962(2) 0.0644(9) Uani 1 1 d . . . . .
C25 C 0.4510(4) -0.0130(3) 0.2434(2) 0.0656(9) Uani 1 1 d . . . . .
H25 H 0.436305 -0.030443 0.191575 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4475(4) 0.0952(3) 0.26522(19) 0.0655(9) Uani 1 1 d . . . . .
H26 H 0.428507 0.149021 0.228124 0.079 Uiso 1 1 calc R U . . .
C27 C 0.2014(5) 0.3674(4) 0.6246(2) 0.0919(13) Uani 1 1 d . . . . .
H27A H 0.134759 0.421361 0.607336 0.138 Uiso 1 1 calc R U . . .
H27B H 0.266717 0.398759 0.663045 0.138 Uiso 1 1 calc R U . . .
H27C H 0.158477 0.306327 0.646000 0.138 Uiso 1 1 calc R U . . .
C28 C 0.4725(4) -0.2194(3) 0.2698(2) 0.0736(10) Uani 1 1 d . . . . .
H28A H 0.508934 -0.264638 0.311949 0.110 Uiso 1 1 calc R U . . .
H28B H 0.525465 -0.227899 0.228208 0.110 Uiso 1 1 calc R U . . .
H28C H 0.381075 -0.240748 0.253308 0.110 Uiso 1 1 calc R U . . .


_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
N1 C12 1.420(4) . ?
N1 C15 1.420(4) . ?
N1 C21 1.428(4) . ?
C1 C3 1.397(6) . ?
C1 C7 1.395(5) . ?
C1 C8 1.477(6) . ?
C2 C9 1.517(5) . ?
C2 C10 1.384(5) . ?
C2 C14 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.343(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.091(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(5) . ?
C12 C13 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C20 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(5) . ?
C18 C19 1.372(5) . ?
C18 C27 1.551(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(5) . ?
C24 C25 1.373(5) . ?
C24 C28 1.583(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C12 N1 C15 119.2(3) . . ?
C12 N1 C21 119.3(3) . . ?
C15 N1 C21 119.8(2) . . ?
C3 C1 C8 121.2(4) . . ?
C7 C1 C3 118.3(4) . . ?
C7 C1 C8 120.5(4) . . ?
C10 C2 C9 119.3(3) . . ?
C10 C2 C14 118.5(3) . . ?
C14 C2 C9 122.2(3) . . ?
C1 C3 H3 119.8 . . ?
C4 C3 C1 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.1(4) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C1 C7 H7 119.7 . . ?
C6 C7 C1 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C1 176.9(4) . . ?
C8 C9 C2 179.1(4) . . ?
C2 C10 H10 119.7 . . ?
C2 C10 C11 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 N1 120.1(3) . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 N1 121.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C2 C14 H14 119.4 . . ?
C13 C14 C2 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 N1 122.5(3) . . ?
C20 C15 N1 119.7(3) . . ?
C20 C15 C16 117.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C27 122.2(4) . . ?
C19 C18 C17 117.1(3) . . ?
C19 C18 C27 120.7(4) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 121.1(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 N1 120.8(3) . . ?
C22 C21 C26 117.9(3) . . ?
C26 C21 N1 121.3(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C28 122.1(3) . . ?
C25 C24 C23 117.2(3) . . ?
C25 C24 C28 120.7(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C18 C27 H27A 109.5 . . ?
C18 C27 H27B 109.5 . . ?
C18 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 C12 C13 C14 -177.2(3) . . . . ?
N1 C15 C16 C17 -178.4(3) . . . . ?
N1 C15 C20 C19 177.5(3) . . . . ?
N1 C21 C22 C23 177.5(3) . . . . ?
N1 C21 C26 C25 -178.9(3) . . . . ?
C1 C3 C4 C5 -1.9(7) . . . . ?
C2 C10 C11 C12 0.7(6) . . . . ?
C3 C1 C7 C6 0.8(7) . . . . ?
C3 C4 C5 C6 4.6(7) . . . . ?
C4 C5 C6 C7 -4.6(8) . . . . ?
C5 C6 C7 C1 2.0(8) . . . . ?
C7 C1 C3 C4 -0.9(6) . . . . ?
C8 C1 C3 C4 -179.4(4) . . . . ?
C8 C1 C7 C6 179.3(4) . . . . ?
C9 C2 C10 C11 -177.3(3) . . . . ?
C9 C2 C14 C13 177.0(3) . . . . ?
C10 C2 C14 C13 -1.6(6) . . . . ?
C10 C11 C12 N1 177.0(3) . . . . ?
C10 C11 C12 C13 -2.4(5) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C12 N1 C15 C16 125.9(4) . . . . ?
C12 N1 C15 C20 -52.7(5) . . . . ?
C12 N1 C21 C22 151.3(3) . . . . ?
C12 N1 C21 C26 -28.7(5) . . . . ?
C12 C13 C14 C2 -0.2(6) . . . . ?
C14 C2 C10 C11 1.3(6) . . . . ?
C15 N1 C12 C11 143.8(3) . . . . ?
C15 N1 C12 C13 -36.8(5) . . . . ?
C15 N1 C21 C22 -43.3(5) . . . . ?
C15 N1 C21 C26 136.7(3) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C15 C20 C19 -1.2(5) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C16 C17 C18 C27 177.4(4) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C15 0.5(6) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
C21 N1 C12 C11 -50.7(5) . . . . ?
C21 N1 C12 C13 128.6(4) . . . . ?
C21 N1 C15 C16 -39.4(5) . . . . ?
C21 N1 C15 C20 141.9(3) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 C28 -178.6(4) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C24 C25 C26 C21 1.4(6) . . . . ?
C26 C21 C22 C23 -2.6(6) . . . . ?
C27 C18 C19 C20 -178.4(3) . . . . ?
C28 C24 C25 C26 177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L3H
_database_code_depnum_ccdc_archive 'CCDC 2496018'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Imidazopy2Cl
_chemical_formula_moiety         'C19 H14 Cl N5'
_chemical_formula_sum            'C19 H14 Cl N5'
_chemical_formula_weight         347.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
_chemical_oxdiff_usercomment     Mo
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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   8.3384(9)
_cell_length_b                   10.0478(6)
_cell_length_c                   10.3112(7)
_cell_angle_alpha                73.262(6)
_cell_angle_beta                 83.132(7)
_cell_angle_gamma                82.570(7)
_cell_volume                     817.26(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2021
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5330
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4964
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  17.00   1.00   16.96    --  -17.33 -99.00  60.00   37
  2  ω    -70.00 -44.00   1.00   16.96    --  -17.33-178.00   0.00   26
  3  ω    -20.00  16.00   1.00   16.96    --  -17.33 -99.00-150.00   36
  4  ω      0.00  88.00   1.00   16.96    --   20.92  38.00  60.00   88
  5  ω     34.00  97.00   1.00   16.96    --   20.92-178.00 -90.00   63
  6  ω    -39.00 -14.00   1.00   16.96    --   20.92 -57.00 -90.00   25
  7  ω     17.00  42.00   1.00   16.96    --   20.92 -57.00 -90.00   25
  8  ω    -48.00  44.00   1.00   16.96    --   20.92 -38.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0483547000
_diffrn_orient_matrix_UB_12      0.0322948000
_diffrn_orient_matrix_UB_13      0.0461110000
_diffrn_orient_matrix_UB_21      -0.0474946000
_diffrn_orient_matrix_UB_22      0.0400971000
_diffrn_orient_matrix_UB_23      -0.0531642000
_diffrn_orient_matrix_UB_31      -0.0531117000
_diffrn_orient_matrix_UB_32      -0.0532728000
_diffrn_orient_matrix_UB_33      0.0156970000
_diffrn_oxdiff_ac4_digest_frames 
;
01ca07e747673b9f0fbedaaeb24de3f90a00027c770
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2104
_reflns_number_total             2837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.0649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.67920(10) 0.40865(6) 0.62841(7) 0.0748(3) Uani 1 1 d . . . . .
N1 N -0.1844(3) 0.95129(19) 0.67922(19) 0.0560(5) Uani 1 1 d . . . . .
N2 N 0.0917(3) 0.8198(2) 0.60505(19) 0.0650(6) Uani 1 1 d . . . . .
H2A H 0.197679 0.798389 0.557583 0.078 Uiso 1 1 d R U . . .
H2B H 0.003832 0.855816 0.567094 0.078 Uiso 1 1 d R U . . .
N3 N 0.1989(2) 0.81755(17) 0.80770(17) 0.0491(5) Uani 1 1 d . . . . .
N4 N 0.4158(2) 0.76470(18) 0.63965(17) 0.0504(5) Uani 1 1 d . . . . .
N5 N 0.6068(2) 0.66925(16) 0.77914(17) 0.0443(5) Uani 1 1 d . . . . .
C1 C -0.3253(3) 1.0171(3) 0.7126(3) 0.0622(7) Uani 1 1 d . . . . .
H1 H -0.401466 1.046256 0.648591 0.075 Uiso 1 1 calc R U . . .
C2 C -0.3643(3) 1.0442(2) 0.8355(3) 0.0615(7) Uani 1 1 d . . . . .
H2 H -0.463677 1.091646 0.854394 0.074 Uiso 1 1 calc R U . . .
C3 C -0.2529(3) 0.9994(3) 0.9300(3) 0.0633(7) Uani 1 1 d . . . . .
H3 H -0.275780 1.016444 1.014633 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1079(3) 0.9294(2) 0.8997(2) 0.0528(6) Uani 1 1 d . . . . .
H4 H -0.032569 0.896031 0.964157 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0750(3) 0.90916(19) 0.7721(2) 0.0447(5) Uani 1 1 d . . . . .
C6 C 0.0834(3) 0.8443(2) 0.7278(2) 0.0453(5) Uani 1 1 d . . . . .
C7 C 0.3527(3) 0.7656(2) 0.7693(2) 0.0457(6) Uani 1 1 d . . . . .
C8 C 0.4718(3) 0.70701(19) 0.8584(2) 0.0438(5) Uani 1 1 d . . . . .
C9 C 0.4811(3) 0.6787(2) 0.9994(2) 0.0498(6) Uani 1 1 d . . . . .
H9 H 0.391556 0.701784 1.054691 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6210(3) 0.6178(2) 1.0538(2) 0.0563(6) Uani 1 1 d . . . . .
H10 H 0.628224 0.599187 1.146710 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7561(3) 0.5824(2) 0.9698(2) 0.0603(7) Uani 1 1 d . . . . .
H11 H 0.851763 0.540551 1.008555 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7503(3) 0.6075(2) 0.8349(2) 0.0533(6) Uani 1 1 d . . . . .
H12 H 0.840422 0.583972 0.780524 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5668(3) 0.7067(2) 0.6473(2) 0.0481(6) Uani 1 1 d . . . . .
C14 C 0.6788(3) 0.6899(2) 0.5309(2) 0.0472(5) Uani 1 1 d . . . . .
C15 C 0.7365(3) 0.5605(2) 0.5103(2) 0.0526(6) Uani 1 1 d . . . . .
C16 C 0.8368(3) 0.5485(3) 0.3976(2) 0.0621(7) Uani 1 1 d . . . . .
H16 H 0.875315 0.460878 0.386754 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8795(3) 0.6671(3) 0.3012(2) 0.0662(7) Uani 1 1 d . . . . .
H17 H 0.947852 0.659718 0.224930 0.079 Uiso 1 1 calc R U . . .
C18 C 0.8225(3) 0.7968(3) 0.3161(2) 0.0616(7) Uani 1 1 d . . . . .
H18 H 0.850947 0.876611 0.249399 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7232(3) 0.8089(2) 0.4298(2) 0.0548(6) Uani 1 1 d . . . . .
H19 H 0.685351 0.897052 0.439473 0.066 Uiso 1 1 calc R U . . .


_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
Cl1 C15 1.737(2) . ?
N1 C1 1.330(3) . ?
N1 C5 1.343(3) . ?
N2 H2A 0.9875 . ?
N2 H2B 0.8597 . ?
N2 C6 1.350(3) . ?
N3 C6 1.294(3) . ?
N3 C7 1.378(3) . ?
N4 C7 1.379(3) . ?
N4 C13 1.319(3) . ?
N5 C8 1.389(3) . ?
N5 C12 1.383(3) . ?
N5 C13 1.372(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 C6 1.477(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.409(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.346(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.466(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9300 . ?

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
C1 N1 C5 117.9(2) . . ?
H2A N2 H2B 125.9 . . ?
C6 N2 H2A 120.6 . . ?
C6 N2 H2B 109.4 . . ?
C6 N3 C7 121.35(19) . . ?
C13 N4 C7 107.57(18) . . ?
C12 N5 C8 121.62(18) . . ?
C13 N5 C8 107.51(18) . . ?
C13 N5 C12 130.9(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(2) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 116.0(2) . . ?
C4 C5 C6 122.3(2) . . ?
N2 C6 C5 115.2(2) . . ?
N3 C6 N2 126.6(2) . . ?
N3 C6 C5 118.17(19) . . ?
N3 C7 N4 127.02(19) . . ?
N3 C7 C8 124.13(19) . . ?
N4 C7 C8 108.8(2) . . ?
N5 C8 C7 105.64(18) . . ?
N5 C8 C9 118.8(2) . . ?
C7 C8 C9 135.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
N5 C12 H12 120.8 . . ?
C11 C12 N5 118.3(2) . . ?
C11 C12 H12 120.8 . . ?
N4 C13 N5 110.4(2) . . ?
N4 C13 C14 124.95(18) . . ?
N5 C13 C14 124.6(2) . . ?
C15 C14 C13 123.4(2) . . ?
C15 C14 C19 117.4(2) . . ?
C19 C14 C13 119.1(2) . . ?
C14 C15 Cl1 119.75(19) . . ?
C16 C15 Cl1 118.31(19) . . ?
C16 C15 C14 121.9(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19 119.7 . . ?

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
Cl1 C15 C16 C17 178.09(19) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N1 C5 C6 N2 -7.8(3) . . . . ?
N1 C5 C6 N3 171.83(19) . . . . ?
N3 C7 C8 N5 -179.68(18) . . . . ?
N3 C7 C8 C9 1.6(4) . . . . ?
N4 C7 C8 N5 -0.8(2) . . . . ?
N4 C7 C8 C9 -179.5(2) . . . . ?
N4 C13 C14 C15 -113.4(3) . . . . ?
N4 C13 C14 C19 62.4(3) . . . . ?
N5 C8 C9 C10 1.0(3) . . . . ?
N5 C13 C14 C15 69.4(3) . . . . ?
N5 C13 C14 C19 -114.8(2) . . . . ?
C1 N1 C5 C4 1.7(3) . . . . ?
C1 N1 C5 C6 -176.38(19) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 N1 -2.8(3) . . . . ?
C3 C4 C5 C6 175.22(19) . . . . ?
C4 C5 C6 N2 174.1(2) . . . . ?
C4 C5 C6 N3 -6.3(3) . . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
C6 N3 C7 N4 15.7(3) . . . . ?
C6 N3 C7 C8 -165.7(2) . . . . ?
C7 N3 C6 N2 3.9(3) . . . . ?
C7 N3 C6 C5 -175.73(16) . . . . ?
C7 N4 C13 N5 -0.3(2) . . . . ?
C7 N4 C13 C14 -177.8(2) . . . . ?
C7 C8 C9 C10 179.5(2) . . . . ?
C8 N5 C12 C11 1.0(3) . . . . ?
C8 N5 C13 N4 -0.2(2) . . . . ?
C8 N5 C13 C14 177.34(19) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 N5 -0.3(3) . . . . ?
C12 N5 C8 C7 179.71(17) . . . . ?
C12 N5 C8 C9 -1.3(3) . . . . ?
C12 N5 C13 N4 -179.17(19) . . . . ?
C12 N5 C13 C14 -1.6(3) . . . . ?
C13 N4 C7 N3 179.52(19) . . . . ?
C13 N4 C7 C8 0.7(2) . . . . ?
C13 N5 C8 C7 0.6(2) . . . . ?
C13 N5 C8 C9 179.58(18) . . . . ?
C13 N5 C12 C11 179.8(2) . . . . ?
C13 C14 C15 Cl1 -1.6(3) . . . . ?
C13 C14 C15 C16 177.6(2) . . . . ?
C13 C14 C19 C18 -177.1(2) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C19 C14 C15 Cl1 -177.38(17) . . . . ?
C19 C14 C15 C16 1.8(3) . . . . ?

_olex2_submission_original_sample_id AR-RD2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.481
_oxdiff_exptl_absorpt_empirical_full_min 0.403
####################################################################### 
# 
# 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_L5H
_database_code_depnum_ccdc_archive 'CCDC 2496020'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 Br N5'
_chemical_formula_sum            'C19 H14 Br N5'
_chemical_formula_weight         392.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNBr
_chemical_oxdiff_usercomment     Mo
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'
Br Br -0.2901 2.4595 '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'

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

_cell_length_a                   6.7421(5)
_cell_length_b                   11.0790(13)
_cell_length_c                   12.2068(15)
_cell_angle_alpha                75.582(10)
_cell_angle_beta                 74.358(8)
_cell_angle_gamma                87.772(7)
_cell_volume                     849.98(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8830
_cell_measurement_theta_min      2.9270
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5226
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.139
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  19.00   1.00   12.12    --  -17.33 -99.00 -90.00   39
  2  ω    -11.00  24.00   1.00   12.12    --  -17.33 -99.00  90.00   35
  3  ω     43.00  85.00   1.00   12.12    --   20.92-178.00   0.00   42
  4  ω    -36.00  39.00   1.00   12.12    --   20.92 -57.00-180.00   75
  5  ω     -5.00  89.00   1.00   12.12    --   20.92  38.00 120.00   94
  6  ω    -49.00  45.00   1.00   12.12    --   20.92 -38.00 -60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0022882000
_diffrn_orient_matrix_UB_12      -0.0277417000
_diffrn_orient_matrix_UB_13      -0.0467829000
_diffrn_orient_matrix_UB_21      -0.0018523000
_diffrn_orient_matrix_UB_22      0.0599262000
_diffrn_orient_matrix_UB_23      -0.0377096000
_diffrn_orient_matrix_UB_31      0.1092616000
_diffrn_orient_matrix_UB_32      0.0036016000
_diffrn_orient_matrix_UB_33      -0.0163953000
_diffrn_oxdiff_ac4_digest_frames 
;
010df86aeb1737700cb713c7fba9d988f2003976922
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1607
_reflns_number_total             2935
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2051
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C9(H9), C18(H18), C16(H16), C2(H2), C4(H4), C12(H12),
 C3(H3), C10(H10), C1(H1), C11(H11)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.43965(9) 0.18037(7) 0.89677(8) 0.0828(4) Uani 1 1 d . . . . .
N3 N 0.6750(6) 0.7555(5) 0.6743(5) 0.0517(14) Uani 1 1 d . . . . .
N4 N 0.3722(6) 0.6093(5) 0.7421(4) 0.0496(13) Uani 1 1 d . . . . .
N5 N 0.1378(6) 0.7332(5) 0.8228(4) 0.0488(13) Uani 1 1 d . . . . .
N1 N 1.1367(6) 0.6595(5) 0.4977(5) 0.0602(16) Uani 1 1 d . . . . .
N2 N 0.7396(6) 0.5795(5) 0.5970(5) 0.0653(17) Uani 1 1 d . . . . .
H2A H 0.615340 0.550251 0.628582 0.078 Uiso 1 1 calc R U . . .
H2B H 0.827973 0.539513 0.555220 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3298(8) 0.7992(6) 0.7828(5) 0.0481(15) Uani 1 1 d . . . . .
C13 C 0.1720(8) 0.6179(6) 0.7981(6) 0.0515(17) Uani 1 1 d . . . . .
C7 C 0.4698(8) 0.7204(6) 0.7305(5) 0.0484(16) Uani 1 1 d . . . . .
C5 C 1.0118(8) 0.7340(6) 0.5539(6) 0.0486(16) Uani 1 1 d . . . . .
C6 C 0.7952(7) 0.6870(6) 0.6129(5) 0.0481(16) Uani 1 1 d . . . . .
C14 C 0.0219(8) 0.5161(6) 0.8231(6) 0.0513(17) Uani 1 1 d . . . . .
C15 C -0.1613(8) 0.4989(6) 0.9152(6) 0.0541(17) Uani 1 1 d . . . . .
H15 H -0.191692 0.554852 0.962593 0.065 Uiso 1 1 calc R U . . .
C17 C -0.2498(8) 0.3146(6) 0.8691(6) 0.0535(16) Uani 1 1 d . . . . .
C19 C 0.0650(8) 0.4237(6) 0.7608(6) 0.0568(18) Uani 1 1 d . . . . .
H19 H 0.188909 0.429561 0.702870 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3416(9) 0.9199(6) 0.7951(6) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.468734 0.961771 0.771939 0.074 Uiso 1 1 calc R U . . .
C18 C -0.0678(9) 0.3247(7) 0.7815(6) 0.063(2) Uani 1 1 d . . . . .
H18 H -0.035891 0.265649 0.737410 0.076 Uiso 1 1 calc R U . . .
C16 C -0.2970(8) 0.3993(7) 0.9360(6) 0.0593(18) Uani 1 1 d . . . . .
H16 H -0.419515 0.390281 0.995368 0.071 Uiso 1 1 calc R U . . .
C2 C 1.4093(8) 0.8127(7) 0.4452(6) 0.0630(19) Uani 1 1 d . . . . .
H2 H 1.546743 0.836157 0.408031 0.076 Uiso 1 1 calc R U . . .
C4 C 1.0744(9) 0.8501(7) 0.5585(6) 0.0623(19) Uani 1 1 d . . . . .
H4 H 0.983030 0.899479 0.598860 0.075 Uiso 1 1 calc R U . . .
C12 C -0.0393(8) 0.7917(7) 0.8669(6) 0.063(2) Uani 1 1 d . . . . .
H12 H -0.166700 0.750106 0.889983 0.076 Uiso 1 1 calc R U . . .
C3 C 1.2789(9) 0.8911(7) 0.5008(7) 0.067(2) Uani 1 1 d . . . . .
H3 H 1.325312 0.969359 0.500083 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1669(10) 0.9771(7) 0.8412(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.173092 1.057962 0.849482 0.084 Uiso 1 1 calc R U . . .
C1 C 1.3333(9) 0.7000(7) 0.4455(7) 0.072(2) Uani 1 1 d . . . . .
H1 H 1.422704 0.648092 0.407456 0.087 Uiso 1 1 calc R U . . .
C11 C -0.0262(9) 0.9092(7) 0.8763(7) 0.074(2) Uani 1 1 d . . . . .
H11 H -0.146207 0.947843 0.906633 0.089 Uiso 1 1 calc R U . . .


_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
Br1 C17 1.905(6) . ?
N3 C7 1.390(7) . ?
N3 C6 1.304(7) . ?
N4 C13 1.350(6) . ?
N4 C7 1.376(7) . ?
N5 C8 1.416(7) . ?
N5 C13 1.382(7) . ?
N5 C12 1.379(6) . ?
N1 C5 1.333(7) . ?
N1 C1 1.346(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.336(7) . ?
C8 C7 1.396(7) . ?
C8 C9 1.390(8) . ?
C13 C14 1.463(8) . ?
C5 C6 1.493(8) . ?
C5 C4 1.388(8) . ?
C14 C15 1.411(8) . ?
C14 C19 1.398(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(8) . ?
C17 C18 1.381(9) . ?
C17 C16 1.366(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.373(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(8) . ?
C18 H18 0.9300 . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.379(9) . ?
C2 C1 1.367(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.403(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.344(9) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.435(9) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?

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
C6 N3 C7 121.2(5) . . ?
C13 N4 C7 107.2(5) . . ?
C13 N5 C8 107.3(4) . . ?
C12 N5 C8 119.9(5) . . ?
C12 N5 C13 132.6(5) . . ?
C5 N1 C1 117.2(6) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
C7 C8 N5 105.3(5) . . ?
C9 C8 N5 120.0(5) . . ?
C9 C8 C7 134.6(6) . . ?
N4 C13 N5 110.2(5) . . ?
N4 C13 C14 121.8(5) . . ?
N5 C13 C14 128.0(5) . . ?
N3 C7 C8 122.6(5) . . ?
N4 C7 N3 127.4(5) . . ?
N4 C7 C8 109.9(5) . . ?
N1 C5 C6 116.6(5) . . ?
N1 C5 C4 123.2(6) . . ?
C4 C5 C6 120.3(5) . . ?
N3 C6 N2 125.4(5) . . ?
N3 C6 C5 117.1(5) . . ?
N2 C6 C5 117.4(5) . . ?
C15 C14 C13 123.2(5) . . ?
C19 C14 C13 120.0(5) . . ?
C19 C14 C15 116.5(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.6 . . ?
C18 C17 Br1 119.3(5) . . ?
C16 C17 Br1 119.3(5) . . ?
C16 C17 C18 121.4(6) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 C14 122.8(6) . . ?
C18 C19 H19 118.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 H18 120.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(6) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
N5 C12 H12 120.3 . . ?
C11 C12 N5 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(7) . . ?
C11 C10 H10 120.9 . . ?
N1 C1 C2 123.9(6) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?

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
Br1 C17 C18 C19 178.4(5) . . . . ?
Br1 C17 C16 C15 -178.8(5) . . . . ?
N4 C13 C14 C15 155.4(6) . . . . ?
N4 C13 C14 C19 -19.1(9) . . . . ?
N5 C8 C7 N3 176.3(5) . . . . ?
N5 C8 C7 N4 -2.6(7) . . . . ?
N5 C8 C9 C10 -2.9(10) . . . . ?
N5 C13 C14 C15 -26.2(10) . . . . ?
N5 C13 C14 C19 159.4(6) . . . . ?
N5 C12 C11 C10 0.4(12) . . . . ?
N1 C5 C6 N3 175.9(6) . . . . ?
N1 C5 C6 N2 -5.2(8) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
C8 N5 C13 N4 -1.7(7) . . . . ?
C8 N5 C13 C14 179.6(6) . . . . ?
C8 N5 C12 C11 -3.0(10) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C13 N4 C7 N3 -177.2(6) . . . . ?
C13 N4 C7 C8 1.6(7) . . . . ?
C13 N5 C8 C7 2.6(7) . . . . ?
C13 N5 C8 C9 179.3(6) . . . . ?
C13 N5 C12 C11 -176.5(7) . . . . ?
C13 C14 C15 C16 -179.0(6) . . . . ?
C13 C14 C19 C18 178.9(6) . . . . ?
C7 N3 C6 N2 -0.1(10) . . . . ?
C7 N3 C6 C5 178.8(5) . . . . ?
C7 N4 C13 N5 0.1(7) . . . . ?
C7 N4 C13 C14 178.9(6) . . . . ?
C7 C8 C9 C10 172.7(7) . . . . ?
C5 N1 C1 C2 -1.3(11) . . . . ?
C5 C4 C3 C2 -1.8(10) . . . . ?
C6 N3 C7 N4 7.9(9) . . . . ?
C6 N3 C7 C8 -170.8(6) . . . . ?
C6 C5 C4 C3 -179.4(6) . . . . ?
C14 C15 C16 C17 2.1(9) . . . . ?
C14 C19 C18 C17 -1.3(10) . . . . ?
C15 C14 C19 C18 4.1(9) . . . . ?
C19 C14 C15 C16 -4.4(9) . . . . ?
C9 C8 C7 N3 0.3(11) . . . . ?
C9 C8 C7 N4 -178.6(7) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C18 C17 C16 C15 0.8(10) . . . . ?
C16 C17 C18 C19 -1.2(10) . . . . ?
C4 C5 C6 N3 -4.5(9) . . . . ?
C4 C5 C6 N2 174.4(6) . . . . ?
C12 N5 C8 C7 -172.4(6) . . . . ?
C12 N5 C8 C9 4.3(9) . . . . ?
C12 N5 C13 N4 172.4(6) . . . . ?
C12 N5 C13 C14 -6.3(12) . . . . ?
C3 C2 C1 N1 -0.3(12) . . . . ?
C1 N1 C5 C6 -179.1(6) . . . . ?
C1 N1 C5 C4 1.3(10) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?

_olex2_date_sample_data_collection 2023-03-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.748
_oxdiff_exptl_absorpt_empirical_full_min 0.140
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2496022'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 Cl2 N10 O2 Pd2, Cl, 7[C3H7NO]'
_chemical_formula_sum            'C61 H83 Cl3 N17 O9 Pd2'
_chemical_formula_weight         1517.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.778(9)
_cell_length_b                   29.778(9)
_cell_length_c                   26.221(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23251(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0941 after correction.
The Ratio of minimum to maximum transmission is 0.8595.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69701
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6175
_reflns_number_total             10910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     838
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0921
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+268.1351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C24(H24), C23(H23), C22(H22), C21(H21),
 C29(H29), C30(H30), C31(H31), C32(H32), C38(H38), C33(H33), C35(H35), C36(H36),
  C9(H9), C10(H10), C11(H11), C12(H12), C19(H19), C18(H18), C16(H16), C15(H15)
4.b X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N10(H10A,H10B)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.68626(2) 0.58194(2) 0.31354(2) 0.0509(2) Uani 1 1 d . . . . .
Pd2 Pd 0.82308(2) 0.56324(2) 0.31262(2) 0.0488(2) Uani 1 1 d . U . . .
Cl1 Cl 0.63390(8) 0.57585(8) 0.24944(9) 0.0668(7) Uani 1 1 d . . . . .
Cl2 Cl 0.87253(8) 0.55071(8) 0.37777(8) 0.0670(7) Uani 1 1 d . . . . .
Cl3 Cl 0.71794(11) 0.51250(11) 0.56547(10) 0.1005(10) Uani 1 1 d . . . . .
O1 O 0.5585(3) 0.7613(3) 0.3196(4) 0.125(3) Uani 1 1 d . U . . .
O2 O 1.0017(2) 0.6670(2) 0.2862(3) 0.0788(19) Uani 1 1 d . U . . .
N1 N 0.6547(3) 0.5410(3) 0.3629(3) 0.070(2) Uani 1 1 d . U . . .
N2 N 0.7214(2) 0.6233(2) 0.2681(2) 0.0451(15) Uani 1 1 d . U . . .
N3 N 0.7384(2) 0.6805(2) 0.2184(3) 0.0532(16) Uani 1 1 d . U . . .
N4 N 0.7271(2) 0.5888(2) 0.3753(2) 0.0507(17) Uani 1 1 d . U . . .
N5 N 0.8036(2) 0.6800(2) 0.3960(3) 0.0515(16) Uani 1 1 d . U . . .
N6 N 0.7844(2) 0.5730(2) 0.2505(2) 0.0506(16) Uani 1 1 d . U . . .
N7 N 0.8006(2) 0.6171(2) 0.3522(2) 0.0452(15) Uani 1 1 d . U . . .
N8 N 0.8429(3) 0.5114(3) 0.2697(3) 0.068(2) Uani 1 1 d . U . . .
N9 N 0.7349(3) 0.5668(3) 0.4597(3) 0.070(2) Uani 1 1 d . U . . .
H9A H 0.759098 0.582258 0.463183 0.084 Uiso 1 1 calc R U . . .
H9B H 0.724576 0.551576 0.485000 0.084 Uiso 1 1 calc R U . . .
N10 N 0.7710(3) 0.5474(3) 0.1685(2) 0.069(2) Uani 1 1 d . U . . .
H10A H 0.752106 0.568492 0.162247 0.083 Uiso 1 1 calc R U . . .
H10B H 0.776947 0.527684 0.145412 0.083 Uiso 1 1 calc R U . . .
C20 C 1.0119(4) 0.6534(4) 0.2351(4) 0.091(3) Uani 1 1 d . U . . .
H20A H 0.998025 0.673761 0.211509 0.137 Uiso 1 1 calc R U . . .
H20B H 1.000622 0.623596 0.229402 0.137 Uiso 1 1 calc R U . . .
H20C H 1.043822 0.653675 0.230194 0.137 Uiso 1 1 calc R U . . .
C5 C 0.6740(3) 0.5381(3) 0.4091(4) 0.070(3) Uani 1 1 d . U . . .
C4 C 0.6559(4) 0.5115(4) 0.4466(4) 0.100(4) Uani 1 1 d . U . . .
H4 H 0.668725 0.510456 0.478940 0.120 Uiso 1 1 calc R U . . .
C3 C 0.6183(5) 0.4864(5) 0.4352(6) 0.139(5) Uani 1 1 d . U . . .
H3 H 0.606483 0.467378 0.459922 0.167 Uiso 1 1 calc R U . . .
C2 C 0.5978(5) 0.4888(5) 0.3884(5) 0.141(6) Uani 1 1 d . U . . .
H2 H 0.571957 0.472663 0.380932 0.169 Uiso 1 1 calc R U . . .
C1 C 0.6181(4) 0.5168(4) 0.3531(5) 0.104(4) Uani 1 1 d . U . . .
H1 H 0.605432 0.518762 0.320736 0.124 Uiso 1 1 calc R U . . .
C27 C 0.7605(3) 0.6131(3) 0.2423(3) 0.0427(17) Uani 1 1 d . U . . .
C28 C 0.7716(3) 0.6487(3) 0.2115(3) 0.0490(18) Uani 1 1 d . U . . .
C34 C 0.7078(3) 0.6639(3) 0.2532(3) 0.0509(18) Uani 1 1 d . U . . .
C6 C 0.7136(3) 0.5665(3) 0.4157(3) 0.058(2) Uani 1 1 d . U . . .
C7 C 0.7616(3) 0.6207(3) 0.3793(3) 0.0473(18) Uani 1 1 d . U . . .
C8 C 0.7621(3) 0.6600(3) 0.4074(3) 0.0487(18) Uani 1 1 d . U . . .
C13 C 0.8260(3) 0.6527(3) 0.3622(3) 0.0459(17) Uani 1 1 d . U . . .
C25 C 0.8231(3) 0.5080(3) 0.2237(3) 0.068(2) Uani 1 1 d . U . . .
C24 C 0.8334(4) 0.4742(4) 0.1895(4) 0.096(4) Uani 1 1 d . U . . .
H24 H 0.819558 0.472580 0.157806 0.115 Uiso 1 1 calc R U . . .
C23 C 0.8655(5) 0.4425(5) 0.2044(5) 0.126(5) Uani 1 1 d . U . . .
H23 H 0.873055 0.419176 0.182468 0.152 Uiso 1 1 calc R U . . .
C22 C 0.8857(5) 0.4456(4) 0.2504(5) 0.121(5) Uani 1 1 d . U . . .
H22 H 0.907383 0.424962 0.260418 0.145 Uiso 1 1 calc R U . . .
C21 C 0.8728(4) 0.4805(4) 0.2821(4) 0.095(4) Uani 1 1 d . U . . .
H21 H 0.886088 0.482282 0.314137 0.114 Uiso 1 1 calc R U . . .
C29 C 0.8068(3) 0.6576(3) 0.1756(3) 0.066(2) Uani 1 1 d . U . . .
H29 H 0.829425 0.636795 0.169407 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8058(4) 0.6974(4) 0.1513(4) 0.081(3) Uani 1 1 d . U . . .
H30 H 0.828552 0.704207 0.128256 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7721(4) 0.7284(4) 0.1596(4) 0.083(3) Uani 1 1 d . U . . .
H31 H 0.772336 0.755180 0.141329 0.100 Uiso 1 1 calc R U . . .
C32 C 0.7391(3) 0.7210(3) 0.1933(3) 0.066(2) Uani 1 1 d . U . . .
H32 H 0.717237 0.742707 0.199557 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6679(3) 0.6874(3) 0.2701(4) 0.060(2) Uani 1 1 d . U . . .
C38 C 0.6397(3) 0.7090(3) 0.2362(4) 0.072(3) Uani 1 1 d . U . . .
H38 H 0.645342 0.707309 0.201339 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6037(4) 0.7327(3) 0.2535(5) 0.086(3) Uani 1 1 d . U . . .
H33 H 0.585110 0.747332 0.230332 0.104 Uiso 1 1 calc R U . . .
C39 C 0.5945(4) 0.7354(4) 0.3056(5) 0.086(3) Uani 1 1 d . U . . .
C35 C 0.6208(4) 0.7121(3) 0.3395(5) 0.079(3) Uani 1 1 d . U . . .
H35 H 0.613949 0.711878 0.374108 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6574(3) 0.6890(3) 0.3215(4) 0.065(2) Uani 1 1 d . U . . .
H36 H 0.675766 0.673983 0.344554 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7330(3) 0.6812(3) 0.4420(3) 0.060(2) Uani 1 1 d . U . . .
H9 H 0.705401 0.668450 0.450225 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7460(4) 0.7204(4) 0.4632(4) 0.076(3) Uani 1 1 d . U . . .
H10 H 0.727199 0.734824 0.486342 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7875(4) 0.7398(4) 0.4505(4) 0.082(3) Uani 1 1 d . U . . .
H11 H 0.795765 0.766743 0.465797 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8154(3) 0.7208(3) 0.4173(4) 0.068(3) Uani 1 1 d . U . . .
H12 H 0.842355 0.734673 0.408569 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8707(3) 0.6604(3) 0.3412(3) 0.0513(19) Uani 1 1 d . U . . .
C19 C 0.8795(3) 0.6522(3) 0.2899(3) 0.060(2) Uani 1 1 d . U . . .
H19 H 0.855750 0.645526 0.268197 0.072 Uiso 1 1 calc R U . . .
C18 C 0.9228(3) 0.6538(3) 0.2700(3) 0.063(2) Uani 1 1 d . U . . .
H18 H 0.928070 0.647318 0.235787 0.075 Uiso 1 1 calc R U . . .
C17 C 0.9577(3) 0.6651(3) 0.3021(4) 0.060(2) Uani 1 1 d . U . . .
C16 C 0.9495(3) 0.6739(3) 0.3528(4) 0.064(2) Uani 1 1 d . U . . .
H16 H 0.973306 0.681303 0.374168 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9070(3) 0.6719(3) 0.3724(3) 0.058(2) Uani 1 1 d . U . . .
H15 H 0.902223 0.678264 0.406656 0.069 Uiso 1 1 calc R U . . .
C26 C 0.7907(3) 0.5452(3) 0.2128(3) 0.055(2) Uani 1 1 d . U . . .
C40 C 0.5538(5) 0.7714(7) 0.3727(7) 0.172(7) Uani 1 1 d . U . . .
H40A H 0.529421 0.792063 0.377407 0.258 Uiso 1 1 calc R U . . .
H40B H 0.581088 0.784582 0.385106 0.258 Uiso 1 1 calc R U . . .
H40C H 0.547722 0.744212 0.391167 0.258 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.300(2) . ?
Pd1 N1 2.011(7) . ?
Pd1 N2 2.007(6) . ?
Pd1 N4 2.036(6) . ?
Pd2 Cl2 2.286(2) . ?
Pd2 N6 2.016(6) . ?
Pd2 N7 2.023(6) . ?
Pd2 N8 1.999(7) . ?
O1 C39 1.371(13) . ?
O1 C40 1.431(17) . ?
O2 C20 1.432(12) . ?
O2 C17 1.375(10) . ?
N1 C5 1.345(11) . ?
N1 C1 1.332(12) . ?
N2 C27 1.380(10) . ?
N2 C34 1.334(10) . ?
N3 C28 1.383(10) . ?
N3 C34 1.379(10) . ?
N3 C32 1.375(10) . ?
N4 C6 1.312(10) . ?
N4 C7 1.406(10) . ?
N5 C8 1.404(10) . ?
N5 C13 1.376(10) . ?
N5 C12 1.382(11) . ?
N6 C27 1.408(10) . ?
N6 C26 1.303(10) . ?
N7 C7 1.366(10) . ?
N7 C13 1.329(10) . ?
N8 C25 1.345(11) . ?
N8 C21 1.322(12) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C6 1.316(10) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C26 1.303(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C5 C4 1.373(12) . ?
C5 C6 1.460(12) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(15) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(17) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(15) . ?
C1 H1 0.9300 . ?
C27 C28 1.373(10) . ?
C28 C29 1.433(12) . ?
C34 C37 1.449(12) . ?
C7 C8 1.383(11) . ?
C8 C9 1.404(11) . ?
C13 C14 1.460(11) . ?
C25 C24 1.383(13) . ?
C25 C26 1.497(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.398(15) . ?
C23 H23 0.9300 . ?
C23 C22 1.349(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(15) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.344(13) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.341(14) . ?
C32 H32 0.9300 . ?
C37 C38 1.383(12) . ?
C37 C36 1.383(12) . ?
C38 H38 0.9300 . ?
C38 C33 1.361(14) . ?
C33 H33 0.9300 . ?
C33 C39 1.396(16) . ?
C39 C35 1.375(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(13) . ?
C36 H36 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.350(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.405(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.330(13) . ?
C12 H12 0.9300 . ?
C14 C19 1.392(11) . ?
C14 C15 1.398(11) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(12) . ?
C17 C16 1.376(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(12) . ?
C15 H15 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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 Pd1 Cl1 96.0(2) . . ?
N1 Pd1 N4 80.1(3) . . ?
N2 Pd1 Cl1 88.15(18) . . ?
N2 Pd1 N1 175.8(3) . . ?
N2 Pd1 N4 95.8(3) . . ?
N4 Pd1 Cl1 173.9(2) . . ?
N6 Pd2 Cl2 174.4(2) . . ?
N6 Pd2 N7 96.4(3) . . ?
N7 Pd2 Cl2 87.63(19) . . ?
N8 Pd2 Cl2 96.0(2) . . ?
N8 Pd2 N6 79.9(3) . . ?
N8 Pd2 N7 176.3(3) . . ?
C39 O1 C40 117.0(12) . . ?
C17 O2 C20 118.3(8) . . ?
C5 N1 Pd1 114.7(6) . . ?
C1 N1 Pd1 126.0(7) . . ?
C1 N1 C5 119.3(9) . . ?
C27 N2 Pd1 126.6(5) . . ?
C34 N2 Pd1 124.9(6) . . ?
C34 N2 C27 108.1(7) . . ?
C34 N3 C28 108.3(7) . . ?
C32 N3 C28 121.9(8) . . ?
C32 N3 C34 129.9(9) . . ?
C6 N4 Pd1 114.2(6) . . ?
C6 N4 C7 120.4(7) . . ?
C7 N4 Pd1 124.3(5) . . ?
C13 N5 C8 108.2(7) . . ?
C13 N5 C12 131.0(8) . . ?
C12 N5 C8 120.8(8) . . ?
C27 N6 Pd2 122.3(5) . . ?
C26 N6 Pd2 116.1(6) . . ?
C26 N6 C27 119.8(7) . . ?
C7 N7 Pd2 127.7(5) . . ?
C13 N7 Pd2 123.1(6) . . ?
C13 N7 C7 108.4(7) . . ?
C25 N8 Pd2 115.7(6) . . ?
C21 N8 Pd2 126.7(7) . . ?
C21 N8 C25 117.5(9) . . ?
H9A N9 H9B 120.0 . . ?
C6 N9 H9A 120.0 . . ?
C6 N9 H9B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C26 N10 H10A 120.0 . . ?
C26 N10 H10B 120.0 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C5 C4 120.9(9) . . ?
N1 C5 C6 114.5(8) . . ?
C4 C5 C6 124.5(9) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(11) . . ?
C3 C4 H4 120.8 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(12) . . ?
C2 C3 H3 119.1 . . ?
C3 C2 H2 122.0 . . ?
C3 C2 C1 115.9(12) . . ?
C1 C2 H2 122.0 . . ?
N1 C1 C2 123.6(11) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C27 N6 122.6(7) . . ?
C28 C27 N2 108.8(7) . . ?
C28 C27 N6 128.5(8) . . ?
N3 C28 C29 118.9(8) . . ?
C27 C28 N3 106.1(8) . . ?
C27 C28 C29 135.0(9) . . ?
N2 C34 N3 108.6(8) . . ?
N2 C34 C37 126.6(8) . . ?
N3 C34 C37 124.8(8) . . ?
N4 C6 N9 123.8(8) . . ?
N4 C6 C5 116.3(8) . . ?
N9 C6 C5 119.8(8) . . ?
N7 C7 N4 122.0(7) . . ?
N7 C7 C8 109.7(7) . . ?
C8 C7 N4 128.3(8) . . ?
N5 C8 C9 119.4(8) . . ?
C7 C8 N5 104.7(8) . . ?
C7 C8 C9 135.9(9) . . ?
N5 C13 C14 126.3(8) . . ?
N7 C13 N5 108.9(7) . . ?
N7 C13 C14 124.7(8) . . ?
N8 C25 C24 122.6(10) . . ?
N8 C25 C26 113.5(8) . . ?
C24 C25 C26 123.8(9) . . ?
C25 C24 H24 121.3 . . ?
C25 C24 C23 117.5(10) . . ?
C23 C24 H24 121.3 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.5(12) . . ?
C22 C23 H23 119.7 . . ?
C23 C22 H22 121.2 . . ?
C23 C22 C21 117.7(12) . . ?
C21 C22 H22 121.2 . . ?
N8 C21 C22 124.1(11) . . ?
N8 C21 H21 117.9 . . ?
C22 C21 H21 117.9 . . ?
C28 C29 H29 121.3 . . ?
C30 C29 C28 117.3(10) . . ?
C30 C29 H29 121.3 . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(11) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(10) . . ?
C32 C31 H31 119.1 . . ?
N3 C32 H32 121.0 . . ?
C31 C32 N3 118.1(10) . . ?
C31 C32 H32 121.0 . . ?
C38 C37 C34 121.7(9) . . ?
C38 C37 C36 118.2(10) . . ?
C36 C37 C34 120.1(8) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 C37 120.3(11) . . ?
C33 C38 H38 119.8 . . ?
C38 C33 H33 119.6 . . ?
C38 C33 C39 120.7(11) . . ?
C39 C33 H33 119.6 . . ?
O1 C39 C33 116.6(12) . . ?
O1 C39 C35 123.9(13) . . ?
C35 C39 C33 119.5(11) . . ?
C39 C35 H35 120.6 . . ?
C36 C35 C39 118.9(11) . . ?
C36 C35 H35 120.6 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 C37 122.2(10) . . ?
C35 C36 H36 118.9 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.5(9) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(10) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(10) . . ?
C12 C11 H11 119.0 . . ?
N5 C12 H12 120.7 . . ?
C11 C12 N5 118.5(10) . . ?
C11 C12 H12 120.7 . . ?
C19 C14 C13 120.7(8) . . ?
C19 C14 C15 117.5(8) . . ?
C15 C14 C13 121.5(8) . . ?
C14 C19 H19 118.9 . . ?
C18 C19 C14 122.1(8) . . ?
C18 C19 H19 118.9 . . ?
C19 C18 H18 120.8 . . ?
C17 C18 C19 118.5(9) . . ?
C17 C18 H18 120.8 . . ?
O2 C17 C18 122.8(9) . . ?
O2 C17 C16 117.1(8) . . ?
C16 C17 C18 120.1(9) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(9) . . ?
C15 C16 H16 119.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.8 . . ?
N6 C26 N10 125.4(9) . . ?
N6 C26 C25 114.6(7) . . ?
N10 C26 C25 119.9(8) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C5 C4 179.7(9) . . . . ?
Pd1 N1 C5 C6 2.2(12) . . . . ?
Pd1 N1 C1 C2 179.5(12) . . . . ?
Pd1 N2 C27 N6 -9.1(9) . . . . ?
Pd1 N2 C27 C28 174.1(5) . . . . ?
Pd1 N2 C34 N3 -174.2(4) . . . . ?
Pd1 N2 C34 C37 5.9(11) . . . . ?
Pd1 N4 C6 N9 -179.2(7) . . . . ?
Pd1 N4 C6 C5 4.3(11) . . . . ?
Pd1 N4 C7 N7 -72.2(9) . . . . ?
Pd1 N4 C7 C8 104.7(8) . . . . ?
Pd2 N6 C27 N2 -76.1(8) . . . . ?
Pd2 N6 C27 C28 100.0(8) . . . . ?
Pd2 N6 C26 N10 -175.9(7) . . . . ?
Pd2 N6 C26 C25 5.0(10) . . . . ?
Pd2 N7 C7 N4 -12.2(10) . . . . ?
Pd2 N7 C7 C8 170.4(5) . . . . ?
Pd2 N7 C13 N5 -170.8(5) . . . . ?
Pd2 N7 C13 C14 7.9(10) . . . . ?
Pd2 N8 C25 C24 179.5(9) . . . . ?
Pd2 N8 C25 C26 2.0(11) . . . . ?
Pd2 N8 C21 C22 -179.1(10) . . . . ?
O1 C39 C35 C36 -176.7(10) . . . . ?
O2 C17 C16 C15 -178.6(8) . . . . ?
N1 C5 C4 C3 2.5(19) . . . . ?
N1 C5 C6 N4 -4.4(13) . . . . ?
N1 C5 C6 N9 179.0(9) . . . . ?
N2 C27 C28 N3 -0.8(8) . . . . ?
N2 C27 C28 C29 -178.2(8) . . . . ?
N2 C34 C37 C38 -134.7(9) . . . . ?
N2 C34 C37 C36 45.9(13) . . . . ?
N3 C28 C29 C30 1.3(12) . . . . ?
N3 C34 C37 C38 45.3(12) . . . . ?
N3 C34 C37 C36 -134.1(9) . . . . ?
N4 C7 C8 N5 -177.5(7) . . . . ?
N4 C7 C8 C9 4.0(15) . . . . ?
N5 C8 C9 C10 0.3(12) . . . . ?
N5 C13 C14 C19 -138.1(9) . . . . ?
N5 C13 C14 C15 48.3(12) . . . . ?
N6 C27 C28 N3 -177.3(7) . . . . ?
N6 C27 C28 C29 5.3(14) . . . . ?
N7 C7 C8 N5 -0.2(8) . . . . ?
N7 C7 C8 C9 -178.7(8) . . . . ?
N7 C13 C14 C19 43.4(12) . . . . ?
N7 C13 C14 C15 -130.2(9) . . . . ?
N8 C25 C24 C23 0.6(18) . . . . ?
N8 C25 C26 N6 -4.6(12) . . . . ?
N8 C25 C26 N10 176.2(9) . . . . ?
C20 O2 C17 C18 -4.7(13) . . . . ?
C20 O2 C17 C16 173.4(9) . . . . ?
C5 N1 C1 C2 1(2) . . . . ?
C5 C4 C3 C2 -3(2) . . . . ?
C4 C5 C6 N4 178.2(11) . . . . ?
C4 C5 C6 N9 1.5(16) . . . . ?
C4 C3 C2 C1 2(3) . . . . ?
C3 C2 C1 N1 -1(2) . . . . ?
C1 N1 C5 C4 -1.8(17) . . . . ?
C1 N1 C5 C6 -179.4(10) . . . . ?
C27 N2 C34 N3 -1.0(8) . . . . ?
C27 N2 C34 C37 179.0(7) . . . . ?
C27 N6 C26 N10 -11.0(14) . . . . ?
C27 N6 C26 C25 169.9(8) . . . . ?
C27 C28 C29 C30 178.5(9) . . . . ?
C28 N3 C34 N2 0.5(8) . . . . ?
C28 N3 C34 C37 -179.5(7) . . . . ?
C28 N3 C32 C31 3.0(12) . . . . ?
C28 C29 C30 C31 -1.0(14) . . . . ?
C34 N2 C27 N6 177.9(6) . . . . ?
C34 N2 C27 C28 1.1(8) . . . . ?
C34 N3 C28 C27 0.2(8) . . . . ?
C34 N3 C28 C29 178.1(7) . . . . ?
C34 N3 C32 C31 -177.6(8) . . . . ?
C34 C37 C38 C33 -176.6(9) . . . . ?
C34 C37 C36 C35 177.9(8) . . . . ?
C6 N4 C7 N7 120.5(9) . . . . ?
C6 N4 C7 C8 -62.6(12) . . . . ?
C6 C5 C4 C3 179.8(13) . . . . ?
C7 N4 C6 N9 -10.7(14) . . . . ?
C7 N4 C6 C5 172.8(8) . . . . ?
C7 N7 C13 N5 0.0(8) . . . . ?
C7 N7 C13 C14 178.6(7) . . . . ?
C7 C8 C9 C10 178.7(9) . . . . ?
C8 N5 C13 N7 -0.1(8) . . . . ?
C8 N5 C13 C14 -178.7(7) . . . . ?
C8 N5 C12 C11 2.9(13) . . . . ?
C8 C9 C10 C11 0.4(14) . . . . ?
C13 N5 C8 C7 0.2(8) . . . . ?
C13 N5 C8 C9 179.0(7) . . . . ?
C13 N5 C12 C11 -178.3(8) . . . . ?
C13 N7 C7 N4 177.6(7) . . . . ?
C13 N7 C7 C8 0.2(8) . . . . ?
C13 C14 C19 C18 -171.8(8) . . . . ?
C13 C14 C15 C16 172.4(8) . . . . ?
C25 N8 C21 C22 1.5(19) . . . . ?
C25 C24 C23 C22 -1(2) . . . . ?
C24 C25 C26 N6 177.9(10) . . . . ?
C24 C25 C26 N10 -1.3(16) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
C23 C22 C21 N8 -2(2) . . . . ?
C21 N8 C25 C24 -1.0(16) . . . . ?
C21 N8 C25 C26 -178.5(9) . . . . ?
C29 C30 C31 C32 1.7(16) . . . . ?
C30 C31 C32 N3 -2.6(14) . . . . ?
C32 N3 C28 C27 179.7(7) . . . . ?
C32 N3 C28 C29 -2.4(11) . . . . ?
C32 N3 C34 N2 -178.9(7) . . . . ?
C32 N3 C34 C37 1.1(13) . . . . ?
C37 C38 C33 C39 -0.5(16) . . . . ?
C38 C37 C36 C35 -1.6(14) . . . . ?
C38 C33 C39 O1 177.8(9) . . . . ?
C38 C33 C39 C35 -3.1(17) . . . . ?
C33 C39 C35 C36 4.2(16) . . . . ?
C39 C35 C36 C37 -1.9(15) . . . . ?
C36 C37 C38 C33 2.8(14) . . . . ?
C9 C10 C11 C12 0.5(16) . . . . ?
C10 C11 C12 N5 -2.1(15) . . . . ?
C12 N5 C8 C7 179.2(7) . . . . ?
C12 N5 C8 C9 -2.0(11) . . . . ?
C12 N5 C13 N7 -179.0(8) . . . . ?
C12 N5 C13 C14 2.3(13) . . . . ?
C14 C19 C18 C17 -1.9(14) . . . . ?
C19 C14 C15 C16 -1.4(13) . . . . ?
C19 C18 C17 O2 179.1(8) . . . . ?
C19 C18 C17 C16 1.1(14) . . . . ?
C18 C17 C16 C15 -0.4(14) . . . . ?
C17 C16 C15 C14 0.6(14) . . . . ?
C15 C14 C19 C18 2.1(13) . . . . ?
C26 N6 C27 N2 120.0(8) . . . . ?
C26 N6 C27 C28 -63.9(11) . . . . ?
C26 C25 C24 C23 177.9(11) . . . . ?
C40 O1 C39 C33 -168.3(13) . . . . ?
C40 O1 C39 C35 12.6(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.908 -0.925 -0.366 9239.6 4323.6 '112 dmf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_L4H
_database_code_depnum_ccdc_archive 'CCDC 2496019'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N5'
_chemical_formula_sum            'C20 H17 N5'
_chemical_formula_weight         327.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0457(3)
_cell_length_b                   17.7155(6)
_cell_length_c                   23.5310(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.9090(10)
_cell_angle_gamma                90
_cell_volume                     3352.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76157
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.043
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4342
_reflns_number_total             5922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.3352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39)
2.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1072(3) 0.44719(13) 0.44685(9) 0.0554(6) Uani 1 1 d . . . . .
H1 H -0.029119 0.428932 0.473468 0.066 Uiso 1 1 calc R U . . .
N1 N 0.1859(2) 0.38562(9) 0.40385(7) 0.0443(4) Uani 1 1 d . . . . .
N3 N 0.38327(19) 0.34491(9) 0.33190(6) 0.0418(4) Uani 1 1 d . . . . .
N4 N 0.58095(19) 0.29872(9) 0.39006(6) 0.0397(4) Uani 1 1 d . . . . .
N5 N 0.0558(2) 0.38085(11) 0.31241(7) 0.0603(5) Uani 1 1 d . . . . .
H5A H 0.138881 0.359352 0.296977 0.072 Uiso 1 1 calc R U . . .
H5B H -0.032122 0.391460 0.292200 0.072 Uiso 1 1 calc R U . . .
N6 N 1.1404(2) 0.44490(10) 0.16884(8) 0.0564(5) Uani 1 1 d . . . . .
N7 N 0.7503(2) 0.51873(10) 0.12085(7) 0.0489(4) Uani 1 1 d . . . . .
N8 N 0.3591(2) 0.60683(9) 0.13887(7) 0.0469(4) Uani 1 1 d . . . . .
N9 N 0.5574(2) 0.55724(9) 0.19506(7) 0.0467(4) Uani 1 1 d . . . . .
N10 N 0.8874(2) 0.51903(10) 0.21134(7) 0.0582(5) Uani 1 1 d . . . . .
H10A H 0.806775 0.540673 0.228034 0.070 Uiso 1 1 calc R U . . .
H10B H 0.976390 0.506879 0.230469 0.070 Uiso 1 1 calc R U . . .
C41 C -0.0862(2) 0.43651(11) 0.38957(9) 0.0439(5) Uani 1 1 d . . . . .
N2 N -0.1956(2) 0.46113(11) 0.34991(8) 0.0587(5) Uani 1 1 d . . . . .
C3 C -0.3296(3) 0.49731(15) 0.36793(12) 0.0717(7) Uani 1 1 d . . . . .
H3 H -0.407255 0.514471 0.340742 0.086 Uiso 1 1 calc R U . . .
C4 C -0.3596(3) 0.51062(15) 0.42357(12) 0.0708(7) Uani 1 1 d . . . . .
H4 H -0.454918 0.536175 0.433909 0.085 Uiso 1 1 calc R U . . .
C5 C -0.2465(3) 0.48561(15) 0.46407(11) 0.0692(7) Uani 1 1 d . . . . .
H5 H -0.263011 0.494284 0.502447 0.083 Uiso 1 1 calc R U . . .
C6 C 0.0634(2) 0.39785(11) 0.36807(8) 0.0424(5) Uani 1 1 d . . . . .
C7 C 0.3331(2) 0.35326(11) 0.38675(8) 0.0403(5) Uani 1 1 d . . . . .
C8 C 0.5326(2) 0.31241(11) 0.33448(8) 0.0400(5) Uani 1 1 d . . . . .
C9 C 0.4543(2) 0.32557(11) 0.42422(8) 0.0406(5) Uani 1 1 d . . . . .
C10 C 0.6310(2) 0.29496(11) 0.28519(8) 0.0392(4) Uani 1 1 d . . . . .
C11 C 0.6393(2) 0.34776(11) 0.24148(8) 0.0427(5) Uani 1 1 d . . . . .
H11 H 0.587056 0.394262 0.245031 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7242(3) 0.33173(12) 0.19308(8) 0.0477(5) Uani 1 1 d . . . . .
H12 H 0.726555 0.367335 0.164081 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8062(3) 0.26360(13) 0.18672(9) 0.0492(5) Uani 1 1 d . . . . .
C14 C 0.7974(3) 0.21140(12) 0.23009(9) 0.0510(5) Uani 1 1 d . . . . .
H14 H 0.850883 0.165181 0.226565 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7112(2) 0.22619(11) 0.27849(8) 0.0464(5) Uani 1 1 d . . . . .
H15 H 0.706602 0.189843 0.306912 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7262(3) 0.26844(12) 0.41389(9) 0.0470(5) Uani 1 1 d . . . . .
H16 H 0.810964 0.252299 0.390889 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4750(3) 0.31883(12) 0.48352(8) 0.0491(5) Uani 1 1 d . . . . .
H17 H 0.391785 0.335501 0.507001 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6157(3) 0.28810(13) 0.50650(9) 0.0560(6) Uani 1 1 d . . . . .
H18 H 0.629375 0.283574 0.545750 0.067 Uiso 1 1 calc R U . . .
C19 C 0.7423(3) 0.26280(13) 0.47054(9) 0.0550(6) Uani 1 1 d . . . . .
H19 H 0.838679 0.241814 0.486693 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9036(3) 0.24693(16) 0.13464(10) 0.0718(7) Uani 1 1 d . . . . .
H20A H 0.841512 0.263400 0.101369 0.108 Uiso 1 1 calc R U . . .
H20B H 0.923418 0.193612 0.132210 0.108 Uiso 1 1 calc R U . . .
H20C H 1.008003 0.273166 0.137138 0.108 Uiso 1 1 calc R U . . .
C21 C 1.0213(2) 0.46630(11) 0.13131(9) 0.0445(5) Uani 1 1 d . . . . .
C22 C 1.0309(3) 0.45302(13) 0.07360(9) 0.0548(6) Uani 1 1 d . . . . .
H22 H 0.946025 0.468881 0.048588 0.066 Uiso 1 1 calc R U . . .
C23 C 1.1673(3) 0.41612(14) 0.05368(11) 0.0658(7) Uani 1 1 d . . . . .
H23 H 1.175775 0.406348 0.015050 0.079 Uiso 1 1 calc R U . . .
C24 C 1.2907(3) 0.39396(14) 0.09151(11) 0.0675(7) Uani 1 1 d . . . . .
H24 H 1.384562 0.369036 0.079162 0.081 Uiso 1 1 calc R U . . .
C25 C 1.2725(3) 0.40933(14) 0.14789(11) 0.0668(7) Uani 1 1 d . . . . .
H25 H 1.356972 0.394215 0.173351 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8745(2) 0.50421(11) 0.15544(9) 0.0442(5) Uani 1 1 d . . . . .
C27 C 0.6055(3) 0.55095(11) 0.13987(9) 0.0456(5) Uani 1 1 d . . . . .
C28 C 0.4834(3) 0.58061(11) 0.10361(9) 0.0473(5) Uani 1 1 d . . . . .
C29 C 0.4092(3) 0.59095(11) 0.19393(9) 0.0463(5) Uani 1 1 d . . . . .
C30 C 0.4588(3) 0.58764(13) 0.04443(9) 0.0579(6) Uani 1 1 d . . . . .
H30 H 0.540406 0.571210 0.020234 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2119(3) 0.63677(12) 0.11623(10) 0.0575(6) Uani 1 1 d . . . . .
H31 H 0.128667 0.652741 0.139966 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1915(3) 0.64229(13) 0.05968(11) 0.0655(7) Uani 1 1 d . . . . .
H32 H 0.093014 0.662345 0.044339 0.079 Uiso 1 1 calc R U . . .
C33 C 0.3164(3) 0.61828(14) 0.02263(11) 0.0690(7) Uani 1 1 d . . . . .
H33 H 0.300551 0.623569 -0.016497 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3144(2) 0.60877(11) 0.24410(9) 0.0462(5) Uani 1 1 d . . . . .
C35 C 0.2406(3) 0.67895(12) 0.25222(10) 0.0544(6) Uani 1 1 d . . . . .
H35 H 0.250028 0.716365 0.224797 0.065 Uiso 1 1 calc R U . . .
C36 C 0.1538(3) 0.69336(13) 0.30056(10) 0.0570(6) Uani 1 1 d . . . . .
H36 H 0.104275 0.740366 0.304805 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1382(3) 0.64015(13) 0.34282(9) 0.0525(6) Uani 1 1 d . . . . .
C38 C 0.2157(3) 0.57104(13) 0.33509(10) 0.0555(6) Uani 1 1 d . . . . .
H38 H 0.210297 0.534583 0.363410 0.067 Uiso 1 1 calc R U . . .
C39 C 0.3000(3) 0.55508(12) 0.28679(9) 0.0506(5) Uani 1 1 d . . . . .
H39 H 0.348132 0.507774 0.282543 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0368(3) 0.65532(17) 0.39398(10) 0.0751(7) Uani 1 1 d . . . . .
H40A H 0.025489 0.708817 0.399078 0.113 Uiso 1 1 calc R U . . .
H40B H 0.091393 0.633809 0.427075 0.113 Uiso 1 1 calc R U . . .
H40C H -0.071293 0.633034 0.388515 0.113 Uiso 1 1 calc R U . . .


_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 H1 0.9300 . ?
C1 C41 1.377(3) . ?
C1 C5 1.383(3) . ?
N1 C6 1.293(2) . ?
N1 C7 1.388(2) . ?
N3 C7 1.373(2) . ?
N3 C8 1.332(2) . ?
N4 C8 1.374(2) . ?
N4 C9 1.402(2) . ?
N4 C16 1.387(2) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C6 1.343(2) . ?
N6 C21 1.336(2) . ?
N6 C25 1.344(3) . ?
N7 C26 1.294(2) . ?
N7 C27 1.385(3) . ?
N8 C28 1.400(3) . ?
N8 C29 1.373(3) . ?
N8 C31 1.388(3) . ?
N9 C27 1.372(3) . ?
N9 C29 1.333(2) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C26 1.342(3) . ?
C41 N2 1.335(3) . ?
C41 C6 1.488(3) . ?
N2 C3 1.335(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.360(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9300 . ?
C7 C9 1.383(3) . ?
C8 C10 1.459(3) . ?
C9 C17 1.405(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.390(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 C14 1.381(3) . ?
C13 C20 1.506(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C19 1.339(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.383(3) . ?
C21 C26 1.487(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(3) . ?
C25 H25 0.9300 . ?
C27 C28 1.383(3) . ?
C28 C30 1.406(3) . ?
C29 C34 1.461(3) . ?
C30 H30 0.9300 . ?
C30 C33 1.353(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.339(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.418(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(3) . ?
C34 C39 1.391(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(3) . ?
C37 C38 1.389(3) . ?
C37 C40 1.501(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.372(3) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C41 C1 H1 120.6 . . ?
C41 C1 C5 118.7(2) . . ?
C5 C1 H1 120.6 . . ?
C6 N1 C7 121.32(17) . . ?
C8 N3 C7 107.25(15) . . ?
C8 N4 C9 107.33(15) . . ?
C8 N4 C16 131.42(17) . . ?
C16 N4 C9 121.18(16) . . ?
H5A N5 H5B 120.0 . . ?
C6 N5 H5A 120.0 . . ?
C6 N5 H5B 120.0 . . ?
C21 N6 C25 116.7(2) . . ?
C26 N7 C27 121.29(18) . . ?
C29 N8 C28 107.37(16) . . ?
C29 N8 C31 131.31(19) . . ?
C31 N8 C28 121.12(18) . . ?
C29 N9 C27 107.34(17) . . ?
H10A N10 H10B 120.0 . . ?
C26 N10 H10A 120.0 . . ?
C26 N10 H10B 120.0 . . ?
C1 C41 C6 121.51(19) . . ?
N2 C41 C1 122.69(19) . . ?
N2 C41 C6 115.79(18) . . ?
C41 N2 C3 117.1(2) . . ?
N2 C3 H3 118.0 . . ?
N2 C3 C4 124.0(2) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C1 C5 H5 120.6 . . ?
C4 C5 C1 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
N1 C6 N5 127.33(19) . . ?
N1 C6 C41 117.61(17) . . ?
N5 C6 C41 115.05(18) . . ?
N3 C7 N1 126.69(17) . . ?
N3 C7 C9 109.77(16) . . ?
C9 C7 N1 123.53(17) . . ?
N3 C8 N4 110.27(16) . . ?
N3 C8 C10 124.61(17) . . ?
N4 C8 C10 125.12(17) . . ?
N4 C9 C17 118.48(18) . . ?
C7 C9 N4 105.38(16) . . ?
C7 C9 C17 136.13(19) . . ?
C11 C10 C8 119.03(17) . . ?
C15 C10 C8 122.83(17) . . ?
C15 C10 C11 118.07(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.63(19) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.33(19) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C20 121.4(2) . . ?
C14 C13 C12 117.84(19) . . ?
C14 C13 C20 120.7(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.58(19) . . ?
C14 C15 H15 119.7 . . ?
N4 C16 H16 120.5 . . ?
C19 C16 N4 118.93(19) . . ?
C19 C16 H16 120.5 . . ?
C9 C17 H17 120.0 . . ?
C18 C17 C9 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.79(19) . . ?
C19 C18 H18 120.1 . . ?
C16 C19 C18 121.5(2) . . ?
C16 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C22 122.6(2) . . ?
N6 C21 C26 115.90(18) . . ?
C22 C21 C26 121.52(18) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 H24 120.8 . . ?
N6 C25 C24 124.1(2) . . ?
N6 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
N7 C26 N10 127.6(2) . . ?
N7 C26 C21 117.15(18) . . ?
N10 C26 C21 115.21(18) . . ?
N9 C27 N7 127.32(18) . . ?
N9 C27 C28 109.64(18) . . ?
C28 C27 N7 123.02(19) . . ?
N8 C28 C30 118.55(19) . . ?
C27 C28 N8 105.49(18) . . ?
C27 C28 C30 135.9(2) . . ?
N8 C29 C34 125.01(18) . . ?
N9 C29 N8 110.15(18) . . ?
N9 C29 C34 124.84(18) . . ?
C28 C30 H30 120.0 . . ?
C33 C30 C28 120.0(2) . . ?
C33 C30 H30 120.0 . . ?
N8 C31 H31 120.5 . . ?
C32 C31 N8 118.9(2) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C30 C33 C32 119.7(2) . . ?
C30 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C29 122.66(19) . . ?
C39 C34 C29 119.61(18) . . ?
C39 C34 C35 117.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(2) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.2(2) . . ?
C36 C37 C40 121.4(2) . . ?
C38 C37 C40 121.4(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(2) . . ?
C38 C39 H39 119.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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 C41 N2 C3 -0.1(3) . . . . ?
C1 C41 C6 N1 -11.1(3) . . . . ?
C1 C41 C6 N5 170.08(19) . . . . ?
N1 C7 C9 N4 -179.60(17) . . . . ?
N1 C7 C9 C17 0.9(4) . . . . ?
N3 C7 C9 N4 -0.8(2) . . . . ?
N3 C7 C9 C17 179.7(2) . . . . ?
N3 C8 C10 C11 42.1(3) . . . . ?
N3 C8 C10 C15 -134.8(2) . . . . ?
N4 C8 C10 C11 -137.0(2) . . . . ?
N4 C8 C10 C15 46.1(3) . . . . ?
N4 C9 C17 C18 1.0(3) . . . . ?
N4 C16 C19 C18 -1.0(3) . . . . ?
N6 C21 C22 C23 0.3(3) . . . . ?
N6 C21 C26 N7 -173.30(18) . . . . ?
N6 C21 C26 N10 6.4(3) . . . . ?
N7 C27 C28 N8 179.65(18) . . . . ?
N7 C27 C28 C30 1.3(4) . . . . ?
N8 C28 C30 C33 -0.9(3) . . . . ?
N8 C29 C34 C35 -46.4(3) . . . . ?
N8 C29 C34 C39 135.7(2) . . . . ?
N8 C31 C32 C33 0.0(4) . . . . ?
N9 C27 C28 N8 1.1(2) . . . . ?
N9 C27 C28 C30 -177.2(2) . . . . ?
N9 C29 C34 C35 133.3(2) . . . . ?
N9 C29 C34 C39 -44.7(3) . . . . ?
C41 C1 C5 C4 0.9(4) . . . . ?
C41 N2 C3 C4 0.4(4) . . . . ?
N2 C41 C6 N1 167.56(19) . . . . ?
N2 C41 C6 N5 -11.2(3) . . . . ?
N2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C1 -0.6(4) . . . . ?
C5 C1 C41 N2 -0.6(3) . . . . ?
C5 C1 C41 C6 178.0(2) . . . . ?
C6 N1 C7 N3 14.5(3) . . . . ?
C6 N1 C7 C9 -166.93(19) . . . . ?
C6 C41 N2 C3 -178.8(2) . . . . ?
C7 N1 C6 N5 1.8(3) . . . . ?
C7 N1 C6 C41 -176.81(17) . . . . ?
C7 N3 C8 N4 0.4(2) . . . . ?
C7 N3 C8 C10 -178.76(18) . . . . ?
C7 C9 C17 C18 -179.5(2) . . . . ?
C8 N3 C7 N1 179.00(18) . . . . ?
C8 N3 C7 C9 0.2(2) . . . . ?
C8 N4 C9 C7 1.0(2) . . . . ?
C8 N4 C9 C17 -179.37(17) . . . . ?
C8 N4 C16 C19 178.6(2) . . . . ?
C8 C10 C11 C12 -176.79(18) . . . . ?
C8 C10 C15 C14 177.50(19) . . . . ?
C9 N4 C8 N3 -0.9(2) . . . . ?
C9 N4 C8 C10 178.27(18) . . . . ?
C9 N4 C16 C19 2.1(3) . . . . ?
C9 C17 C18 C19 0.1(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C11 C12 C13 C20 -178.0(2) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C10 -0.5(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C16 N4 C8 N3 -177.76(18) . . . . ?
C16 N4 C8 C10 1.4(3) . . . . ?
C16 N4 C9 C7 178.24(17) . . . . ?
C16 N4 C9 C17 -2.2(3) . . . . ?
C17 C18 C19 C16 -0.1(4) . . . . ?
C20 C13 C14 C15 178.9(2) . . . . ?
C21 N6 C25 C24 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C21 C26 N7 5.5(3) . . . . ?
C22 C21 C26 N10 -174.79(19) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 N6 0.2(4) . . . . ?
C25 N6 C21 C22 0.0(3) . . . . ?
C25 N6 C21 C26 178.83(19) . . . . ?
C26 N7 C27 N9 -14.6(3) . . . . ?
C26 N7 C27 C28 167.1(2) . . . . ?
C26 C21 C22 C23 -178.4(2) . . . . ?
C27 N7 C26 N10 -2.5(3) . . . . ?
C27 N7 C26 C21 177.19(17) . . . . ?
C27 N9 C29 N8 0.1(2) . . . . ?
C27 N9 C29 C34 -179.61(18) . . . . ?
C27 C28 C30 C33 177.3(2) . . . . ?
C28 N8 C29 N9 0.6(2) . . . . ?
C28 N8 C29 C34 -179.70(18) . . . . ?
C28 N8 C31 C32 -1.8(3) . . . . ?
C28 C30 C33 C32 -0.8(4) . . . . ?
C29 N8 C28 C27 -1.0(2) . . . . ?
C29 N8 C28 C30 177.62(18) . . . . ?
C29 N8 C31 C32 -176.0(2) . . . . ?
C29 N9 C27 N7 -179.21(19) . . . . ?
C29 N9 C27 C28 -0.7(2) . . . . ?
C29 C34 C35 C36 -179.3(2) . . . . ?
C29 C34 C39 C38 178.15(19) . . . . ?
C31 N8 C28 C27 -176.42(18) . . . . ?
C31 N8 C28 C30 2.2(3) . . . . ?
C31 N8 C29 N9 175.36(19) . . . . ?
C31 N8 C29 C34 -5.0(3) . . . . ?
C31 C32 C33 C30 1.3(4) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C35 C34 C39 C38 0.1(3) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C35 C36 C37 C40 -177.1(2) . . . . ?
C36 C37 C38 C39 -2.0(3) . . . . ?
C37 C38 C39 C34 1.6(3) . . . . ?
C39 C34 C35 C36 -1.3(3) . . . . ?
C40 C37 C38 C39 175.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2496024'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.091(C40 H34 Cl2 N10 Pd2), 0.182(F6 P), 0.273(C3 H7 N O), 0.1[C3H7NO]'
_chemical_formula_sum            
'C4.45 H5 Cl0.18 F1.09 N1.18 O0.27 P0.18 Pd0.18'
_chemical_formula_weight         131.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   11.5271(16)
_cell_length_b                   16.201(2)
_cell_length_c                   19.385(3)
_cell_angle_alpha                74.945(4)
_cell_angle_beta                 75.354(4)
_cell_angle_gamma                74.117(4)
_cell_volume                     3297.5(8)
_cell_formula_units_Z            22
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0939 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            86769
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11477
_reflns_number_total             14424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         14424
_refine_ls_number_restraints     1174
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²+8.9896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C24(H24), C23(H23), C22(H22), C21(H21),
 C29(H29), C30(H30), C31(H31), C32(H32), C39(H39), C38(H38), C36(H36), C35(H35),
  C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C19(H19), C16(H16), C15(H15),
 C50(H50), C51(H51), C56(H56)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N7(H7A,H7B)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C18(H18A,H18B,H18C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.32797(3) 0.27323(2) 0.37081(2) 0.04326(11) Uani 1 1 d . . . . .
Pd2 Pd 0.30994(3) 0.38876(2) 0.17601(2) 0.04142(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51385(12) 0.19437(9) 0.39814(9) 0.0662(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18094(12) 0.52268(8) 0.14691(8) 0.0639(3) Uani 1 1 d . . . . .
P1 P -0.3156(2) 0.26713(12) 0.59463(11) 0.0816(5) Uani 1 1 d . U . . .
P2 P 0.6391(2) 0.20577(12) -0.05686(10) 0.0815(5) Uani 1 1 d . U . . .
F1 F 0.5588(9) 0.1417(6) -0.0418(5) 0.229(4) Uani 1 1 d . U . . .
F2 F 0.7159(9) 0.2715(6) -0.0667(6) 0.230(4) Uani 1 1 d . U . . .
F3 F 0.7275(9) 0.1594(5) -0.1148(4) 0.207(4) Uani 1 1 d . U . . .
F4 F 0.5771(12) 0.2726(7) -0.1128(4) 0.271(5) Uani 1 1 d . U . . .
F5 F 0.6996(7) 0.1460(5) 0.0054(4) 0.185(3) Uani 1 1 d . U . . .
F6 F 0.5404(5) 0.2525(4) 0.0031(3) 0.1318(19) Uani 1 1 d . U . . .
O1 O -0.1082(4) 0.1882(3) 0.1024(3) 0.0881(13) Uani 1 1 d . U . . .
O2 O -0.0436(5) 0.6519(3) 0.3978(3) 0.0961(15) Uani 1 1 d . U . . .
O3 O 0.6660(6) 0.0318(4) 0.2520(4) 0.118(2) Uani 1 1 d . U . . .
N1 N 0.3010(4) 0.3615(3) 0.4328(2) 0.0517(9) Uani 1 1 d . U . . .
N3 N 0.1673(3) 0.3507(2) 0.3474(2) 0.0457(8) Uani 1 1 d . U . . .
N2 N 0.0283(4) 0.4822(3) 0.3644(3) 0.0635(11) Uani 1 1 d . U . . .
H2A H -0.014428 0.477761 0.335594 0.076 Uiso 1 1 calc R U . . .
H2B H 0.006503 0.526586 0.385057 0.076 Uiso 1 1 calc R U . . .
N9 N 0.3425(3) 0.1876(2) 0.3083(2) 0.0420(7) Uani 1 1 d . U . . .
N10 N 0.3523(3) 0.0658(2) 0.2761(2) 0.0466(8) Uani 1 1 d . U . . .
N5 N -0.0156(3) 0.3030(3) 0.2447(2) 0.0503(9) Uani 1 1 d . U . . .
N4 N 0.1589(3) 0.3420(2) 0.2268(2) 0.0448(8) Uani 1 1 d . U . . .
N8 N 0.4315(3) 0.2734(2) 0.1958(2) 0.0444(8) Uani 1 1 d . U . . .
N6 N 0.4665(3) 0.4275(2) 0.1249(2) 0.0430(8) Uani 1 1 d . U . . .
N7 N 0.6401(4) 0.2064(3) 0.1684(2) 0.0559(10) Uani 1 1 d . U . . .
H7A H 0.628248 0.156630 0.194801 0.067 Uiso 1 1 calc R U . . .
H7B H 0.712890 0.211611 0.145600 0.067 Uiso 1 1 calc R U . . .
N11 N 0.0166(7) 0.7507(4) 0.2966(4) 0.0941(17) Uani 1 1 d . U . . .
C5 C 0.2003(4) 0.4278(3) 0.4268(3) 0.0507(10) Uani 1 1 d . U . . .
C4 C 0.1729(5) 0.4944(4) 0.4637(3) 0.0625(13) Uani 1 1 d . U . . .
H4 H 0.105029 0.540480 0.457448 0.075 Uiso 1 1 calc R U . . .
C3 C 0.2472(6) 0.4925(4) 0.5103(4) 0.0720(15) Uani 1 1 d . U . . .
H3 H 0.229189 0.536584 0.536478 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3480(6) 0.4246(4) 0.5171(4) 0.0744(16) Uani 1 1 d . U . . .
H2 H 0.398769 0.421910 0.548449 0.089 Uiso 1 1 calc R U . . .
C1 C 0.3735(5) 0.3605(4) 0.4774(3) 0.0658(14) Uani 1 1 d . U . . .
H1 H 0.442877 0.315270 0.481637 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1264(4) 0.4216(3) 0.3768(3) 0.0485(10) Uani 1 1 d . U . . .
C27 C 0.3985(4) 0.1952(3) 0.2363(3) 0.0451(9) Uani 1 1 d . U . . .
C28 C 0.4058(4) 0.1198(3) 0.2134(3) 0.0476(9) Uani 1 1 d . U . . .
C33 C 0.3152(4) 0.1086(3) 0.3323(3) 0.0464(9) Uani 1 1 d . U . . .
C7 C 0.1060(4) 0.3369(3) 0.2990(3) 0.0447(9) Uani 1 1 d . U . . .
C8 C -0.0042(4) 0.3123(3) 0.3122(3) 0.0489(10) Uani 1 1 d . U . . .
C13 C 0.0849(4) 0.3223(3) 0.1938(3) 0.0479(10) Uani 1 1 d . U . . .
C25 C 0.5690(4) 0.3615(3) 0.1204(2) 0.0442(9) Uani 1 1 d . U . . .
C24 C 0.6808(4) 0.3770(3) 0.0819(3) 0.0561(12) Uani 1 1 d . U . . .
H24 H 0.749561 0.331006 0.077979 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6896(5) 0.4625(4) 0.0489(3) 0.0643(13) Uani 1 1 d . U . . .
H23 H 0.764960 0.474202 0.022759 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5883(5) 0.5293(4) 0.0546(3) 0.0597(12) Uani 1 1 d . U . . .
H22 H 0.593899 0.586783 0.032860 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4762(5) 0.5102(3) 0.0935(3) 0.0521(11) Uani 1 1 d . U . . .
H21 H 0.406780 0.555564 0.097786 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4504(5) 0.0890(4) 0.1482(3) 0.0592(12) Uani 1 1 d . U . . .
H29 H 0.488343 0.123250 0.106914 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4379(6) 0.0091(4) 0.1458(4) 0.0713(15) Uani 1 1 d . U . . .
H30 H 0.466582 -0.011533 0.102665 0.086 Uiso 1 1 calc R U . . .
C31 C 0.3805(6) -0.0432(4) 0.2097(3) 0.0693(15) Uani 1 1 d . U . . .
H31 H 0.371706 -0.097694 0.207394 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3392(5) -0.0163(3) 0.2725(3) 0.0592(12) Uani 1 1 d . U . . .
H32 H 0.302215 -0.051485 0.313505 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2520(4) 0.0753(3) 0.4061(3) 0.0469(9) Uani 1 1 d . U . . .
C39 C 0.1453(5) 0.1263(3) 0.4381(3) 0.0561(11) Uani 1 1 d . U . . .
H39 H 0.115081 0.182357 0.413113 0.067 Uiso 1 1 calc R U . . .
C38 C 0.0825(5) 0.0952(4) 0.5068(3) 0.0632(13) Uani 1 1 d . U . . .
H38 H 0.010325 0.130648 0.526951 0.076 Uiso 1 1 calc R U . . .
C37 C 0.1246(5) 0.0127(4) 0.5461(3) 0.0590(12) Uani 1 1 d . U . . .
C36 C 0.2334(6) -0.0381(4) 0.5144(3) 0.0672(14) Uani 1 1 d . U . . .
H36 H 0.264708 -0.093631 0.539880 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2955(5) -0.0073(3) 0.4456(3) 0.0605(13) Uani 1 1 d . U . . .
H35 H 0.367803 -0.042610 0.425350 0.073 Uiso 1 1 calc R U . . .
C9 C -0.0980(5) 0.2961(4) 0.3735(3) 0.0583(12) Uani 1 1 d . U . . .
H9 H -0.093547 0.303243 0.418812 0.070 Uiso 1 1 calc R U . . .
C10 C -0.1953(5) 0.2697(4) 0.3649(3) 0.0671(14) Uani 1 1 d . U . . .
H10 H -0.259170 0.260510 0.404288 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1996(5) 0.2563(4) 0.2967(4) 0.0715(15) Uani 1 1 d . U . . .
H11 H -0.264834 0.235647 0.292582 0.086 Uiso 1 1 calc R U . . .
C12 C -0.1131(5) 0.2723(4) 0.2380(3) 0.0621(13) Uani 1 1 d . U . . .
H12 H -0.117644 0.263251 0.193438 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1039(4) 0.3233(3) 0.1160(3) 0.0533(11) Uani 1 1 d . U . . .
C20 C 0.2111(5) 0.2774(4) 0.0810(3) 0.0686(14) Uani 1 1 d . U . . .
H20 H 0.272523 0.246126 0.107093 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2301(6) 0.2766(6) 0.0085(4) 0.0854(19) Uani 1 1 d . U . . .
H19 H 0.304174 0.245218 -0.013839 0.102 Uiso 1 1 calc R U . . .
C17 C 0.1413(7) 0.3214(7) -0.0314(4) 0.097(2) Uani 1 1 d . U . . .
C16 C 0.0348(7) 0.3707(6) 0.0029(4) 0.095(2) Uani 1 1 d . U . . .
H16 H -0.025341 0.403513 -0.023633 0.114 Uiso 1 1 calc R U . . .
C15 C 0.0161(5) 0.3720(5) 0.0754(3) 0.0741(16) Uani 1 1 d . U . . .
H15 H -0.055980 0.405797 0.097361 0.089 Uiso 1 1 calc R U . . .
C26 C 0.5478(4) 0.2736(3) 0.1631(2) 0.0430(9) Uani 1 1 d . U . . .
C40 C 0.0552(7) -0.0221(5) 0.6200(4) 0.0858(19) Uani 1 1 d . U . . .
H40A H 0.092768 -0.016361 0.656880 0.129 Uiso 1 1 calc R U . . .
H40B H 0.057096 -0.082857 0.624255 0.129 Uiso 1 1 calc R U . . .
H40C H -0.028552 0.010540 0.626020 0.129 Uiso 1 1 calc R U . . .
C18 C 0.1610(11) 0.3138(11) -0.1115(5) 0.171(6) Uani 1 1 d . U . . .
H18A H 0.162759 0.370352 -0.142729 0.256 Uiso 1 1 calc R U . . .
H18B H 0.094928 0.292731 -0.117746 0.256 Uiso 1 1 calc R U . . .
H18C H 0.237657 0.273579 -0.123937 0.256 Uiso 1 1 calc R U . . .
N49 N 0.0552(7) 0.0968(5) 0.0510(6) 0.139(3) Uani 1 1 d . U . . .
C50 C -0.0433(7) 0.1592(6) 0.0512(5) 0.100(2) Uani 1 1 d . U . . .
H50 H -0.066304 0.184467 0.006371 0.121 Uiso 1 1 calc R U . . .
C51 C -0.0246(7) 0.7250(5) 0.3662(5) 0.0888(19) Uani 1 1 d . U . . .
H51 H -0.041374 0.766341 0.394906 0.107 Uiso 1 1 calc R U . . .
C52 C 0.0445(17) 0.6937(8) 0.2485(7) 0.205(8) Uani 1 1 d . U . . .
H52A H 0.124359 0.656103 0.251032 0.307 Uiso 1 1 calc R U . . .
H52B H 0.044172 0.727182 0.199708 0.307 Uiso 1 1 calc R U . . .
H52C H -0.015927 0.658765 0.261615 0.307 Uiso 1 1 calc R U . . .
C53 C 0.0379(12) 0.8390(6) 0.2660(7) 0.146(4) Uani 1 1 d . U . . .
H53A H -0.006717 0.866532 0.227333 0.219 Uiso 1 1 calc R U . . .
H53B H 0.124123 0.835656 0.247347 0.219 Uiso 1 1 calc R U . . .
H53C H 0.010077 0.872912 0.303408 0.219 Uiso 1 1 calc R U . . .
C54 C 0.6414(9) -0.1306(8) 0.4176(6) 0.128(3) Uani 1 1 d . U . . .
H54A H 0.571064 -0.156380 0.431265 0.192 Uiso 1 1 calc R U . . .
H54B H 0.628844 -0.086857 0.445645 0.192 Uiso 1 1 calc R U . . .
H54C H 0.713309 -0.175177 0.426821 0.192 Uiso 1 1 calc R U . . .
N55 N 0.6583(6) -0.0891(4) 0.3387(4) 0.0940(17) Uani 1 1 d . U . . .
C56 C 0.6529(7) -0.0047(5) 0.3151(5) 0.097(2) Uani 1 1 d . U . . .
H56 H 0.637779 0.029282 0.349711 0.116 Uiso 1 1 calc R U . . .
C57 C 0.6764(10) -0.1457(6) 0.2898(7) 0.132(3) Uani 1 1 d . U . . .
H57A H 0.745709 -0.193427 0.297811 0.197 Uiso 1 1 calc R U . . .
H57B H 0.691632 -0.113525 0.240568 0.197 Uiso 1 1 calc R U . . .
H57C H 0.604215 -0.168322 0.298231 0.197 Uiso 1 1 calc R U . . .
C59 C 0.1028(13) 0.0585(9) 0.1167(10) 0.211(7) Uani 1 1 d . U . . .
H59A H 0.046284 0.081257 0.156632 0.316 Uiso 1 1 calc R U . . .
H59B H 0.180781 0.072557 0.111002 0.316 Uiso 1 1 calc R U . . .
H59C H 0.113125 -0.004054 0.126377 0.316 Uiso 1 1 calc R U . . .
C58 C 0.1289(16) 0.0666(10) -0.0169(10) 0.250(9) Uani 1 1 d . U . . .
H58A H 0.123203 0.007813 -0.014158 0.374 Uiso 1 1 calc R U . . .
H58B H 0.213373 0.068122 -0.021952 0.374 Uiso 1 1 calc R U . . .
H58C H 0.097496 0.104646 -0.058301 0.374 Uiso 1 1 calc R U . . .
F9 F -0.1932(8) 0.2902(6) 0.5480(5) 0.216(4) Uani 1 1 d . U . . .
F7 F -0.3938(9) 0.3502(5) 0.5773(9) 0.319(7) Uani 1 1 d . U . . .
F8 F -0.2240(8) 0.1774(5) 0.6070(8) 0.266(6) Uani 1 1 d . U . . .
F11 F -0.2726(10) 0.3092(9) 0.6404(7) 0.267(5) Uani 1 1 d . U . . .
F10 F -0.3954(13) 0.2286(7) 0.6545(7) 0.305(6) Uani 1 1 d . U . . .
F12 F -0.3606(12) 0.2306(10) 0.5483(8) 0.308(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.2865(13) . ?
Pd1 N1 2.011(4) . ?
Pd1 N3 2.017(4) . ?
Pd1 N9 2.016(4) . ?
Pd2 Cl2 2.2933(13) . ?
Pd2 N4 2.011(4) . ?
Pd2 N8 2.017(4) . ?
Pd2 N6 2.006(4) . ?
P1 F9 1.554(8) . ?
P1 F7 1.410(7) . ?
P1 F8 1.546(8) . ?
P1 F11 1.490(8) . ?
P1 F10 1.408(8) . ?
P1 F12 1.452(8) . ?
P2 F1 1.501(7) . ?
P2 F2 1.510(8) . ?
P2 F3 1.517(6) . ?
P2 F4 1.489(7) . ?
P2 F5 1.526(7) . ?
P2 F6 1.592(5) . ?
O1 C50 1.199(9) . ?
O2 C51 1.235(9) . ?
O3 C56 1.204(10) . ?
N1 C5 1.355(6) . ?
N1 C1 1.341(7) . ?
N3 C6 1.332(6) . ?
N3 C7 1.401(6) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.307(6) . ?
N9 C27 1.371(6) . ?
N9 C33 1.337(5) . ?
N10 C28 1.409(6) . ?
N10 C33 1.359(6) . ?
N10 C32 1.399(6) . ?
N5 C8 1.397(6) . ?
N5 C13 1.369(6) . ?
N5 C12 1.393(6) . ?
N4 C7 1.368(6) . ?
N4 C13 1.330(6) . ?
N8 C27 1.401(5) . ?
N8 C26 1.331(6) . ?
N6 C25 1.361(6) . ?
N6 C21 1.342(6) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C26 1.300(6) . ?
N11 C51 1.308(10) . ?
N11 C52 1.399(12) . ?
N11 C53 1.462(11) . ?
C5 C4 1.370(7) . ?
C5 C6 1.479(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.371(9) . ?
C2 H2 0.9300 . ?
C2 C1 1.375(8) . ?
C1 H1 0.9300 . ?
C27 C28 1.378(6) . ?
C28 C29 1.404(7) . ?
C33 C34 1.469(6) . ?
C7 C8 1.377(6) . ?
C8 C9 1.412(7) . ?
C13 C14 1.465(7) . ?
C25 C24 1.369(6) . ?
C25 C26 1.500(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.361(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(7) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.355(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.428(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.329(8) . ?
C32 H32 0.9300 . ?
C34 C39 1.381(7) . ?
C34 C35 1.386(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.384(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.380(8) . ?
C37 C36 1.391(8) . ?
C37 C40 1.503(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.381(8) . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.365(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.331(8) . ?
C12 H12 0.9300 . ?
C14 C20 1.370(8) . ?
C14 C15 1.381(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.369(9) . ?
C19 H19 0.9300 . ?
C19 C17 1.370(10) . ?
C17 C16 1.383(11) . ?
C17 C18 1.545(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.372(9) . ?
C15 H15 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N49 C50 1.297(10) . ?
N49 C59 1.437(17) . ?
N49 C58 1.496(16) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 N55 1.489(11) . ?
N55 C56 1.313(9) . ?
N55 C57 1.424(12) . ?
C56 H56 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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 Pd1 Cl1 96.26(12) . . ?
N1 Pd1 N3 80.22(16) . . ?
N1 Pd1 N9 176.02(15) . . ?
N3 Pd1 Cl1 175.80(11) . . ?
N9 Pd1 Cl1 87.57(11) . . ?
N9 Pd1 N3 96.00(15) . . ?
N4 Pd2 Cl2 87.42(11) . . ?
N4 Pd2 N8 95.92(14) . . ?
N8 Pd2 Cl2 176.27(11) . . ?
N6 Pd2 Cl2 96.00(11) . . ?
N6 Pd2 N4 176.33(15) . . ?
N6 Pd2 N8 80.62(14) . . ?
F7 P1 F9 97.9(6) . . ?
F7 P1 F8 175.3(9) . . ?
F7 P1 F11 84.7(7) . . ?
F7 P1 F12 92.4(7) . . ?
F8 P1 F9 78.4(5) . . ?
F11 P1 F9 75.1(6) . . ?
F11 P1 F8 97.0(7) . . ?
F10 P1 F9 158.2(8) . . ?
F10 P1 F7 99.0(8) . . ?
F10 P1 F8 85.3(6) . . ?
F10 P1 F11 93.0(8) . . ?
F10 P1 F12 88.1(9) . . ?
F12 P1 F9 104.7(8) . . ?
F12 P1 F8 85.8(7) . . ?
F12 P1 F11 177.1(8) . . ?
F1 P2 F2 175.9(5) . . ?
F1 P2 F3 90.2(5) . . ?
F1 P2 F5 86.8(6) . . ?
F1 P2 F6 87.0(4) . . ?
F2 P2 F3 93.6(5) . . ?
F2 P2 F5 91.4(6) . . ?
F2 P2 F6 89.3(4) . . ?
F3 P2 F5 94.2(5) . . ?
F3 P2 F6 176.8(5) . . ?
F4 P2 F1 97.0(8) . . ?
F4 P2 F2 84.4(7) . . ?
F4 P2 F3 91.4(5) . . ?
F4 P2 F5 173.2(6) . . ?
F4 P2 F6 87.5(5) . . ?
F5 P2 F6 87.0(4) . . ?
C5 N1 Pd1 115.2(3) . . ?
C1 N1 Pd1 126.1(4) . . ?
C1 N1 C5 118.7(4) . . ?
C6 N3 Pd1 115.3(3) . . ?
C6 N3 C7 120.8(4) . . ?
C7 N3 Pd1 123.7(3) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
C27 N9 Pd1 125.3(3) . . ?
C33 N9 Pd1 125.7(3) . . ?
C33 N9 C27 108.4(4) . . ?
C33 N10 C28 109.4(4) . . ?
C33 N10 C32 130.3(4) . . ?
C32 N10 C28 120.3(4) . . ?
C13 N5 C8 108.8(4) . . ?
C13 N5 C12 129.9(5) . . ?
C12 N5 C8 121.2(4) . . ?
C7 N4 Pd2 125.7(3) . . ?
C13 N4 Pd2 125.1(3) . . ?
C13 N4 C7 108.6(4) . . ?
C27 N8 Pd2 124.0(3) . . ?
C26 N8 Pd2 115.6(3) . . ?
C26 N8 C27 120.3(4) . . ?
C25 N6 Pd2 114.8(3) . . ?
C21 N6 Pd2 125.9(3) . . ?
C21 N6 C25 119.2(4) . . ?
H7A N7 H7B 120.0 . . ?
C26 N7 H7A 120.0 . . ?
C26 N7 H7B 120.0 . . ?
C51 N11 C52 121.1(8) . . ?
C51 N11 C53 121.6(8) . . ?
C52 N11 C53 117.3(9) . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.3(5) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 H3 120.5 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C1 C2 H2 120.2 . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N3 C6 C5 115.0(4) . . ?
N2 C6 N3 124.3(5) . . ?
N2 C6 C5 120.7(4) . . ?
N9 C27 N8 120.9(4) . . ?
N9 C27 C28 109.7(4) . . ?
C28 C27 N8 129.2(4) . . ?
C27 C28 N10 104.1(4) . . ?
C27 C28 C29 136.5(5) . . ?
C29 C28 N10 119.3(4) . . ?
N9 C33 N10 108.4(4) . . ?
N9 C33 C34 125.7(4) . . ?
N10 C33 C34 125.9(4) . . ?
N4 C7 N3 120.6(4) . . ?
N4 C7 C8 109.3(4) . . ?
C8 C7 N3 129.9(4) . . ?
N5 C8 C9 119.1(4) . . ?
C7 C8 N5 104.9(4) . . ?
C7 C8 C9 136.0(5) . . ?
N5 C13 C14 124.9(4) . . ?
N4 C13 N5 108.4(4) . . ?
N4 C13 C14 126.7(4) . . ?
N6 C25 C24 121.5(4) . . ?
N6 C25 C26 113.9(4) . . ?
C24 C25 C26 124.5(4) . . ?
C25 C24 H24 120.6 . . ?
C25 C24 C23 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
N6 C21 C22 121.3(5) . . ?
N6 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(5) . . ?
C32 C31 H31 119.0 . . ?
N10 C32 H32 120.5 . . ?
C31 C32 N10 119.0(5) . . ?
C31 C32 H32 120.5 . . ?
C39 C34 C33 120.0(4) . . ?
C39 C34 C35 117.9(5) . . ?
C35 C34 C33 122.1(4) . . ?
C34 C39 H39 119.5 . . ?
C34 C39 C38 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.4(5) . . ?
C37 C38 H38 119.3 . . ?
C38 C37 C36 117.6(5) . . ?
C38 C37 C40 121.6(6) . . ?
C36 C37 C40 120.8(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 120.9(5) . . ?
C35 C36 H36 119.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.4 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.1 . . ?
N5 C12 H12 120.7 . . ?
C11 C12 N5 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C20 C14 C13 120.6(5) . . ?
C20 C14 C15 118.1(5) . . ?
C15 C14 C13 121.3(5) . . ?
C14 C20 H20 119.2 . . ?
C19 C20 C14 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C17 120.7(7) . . ?
C17 C19 H19 119.6 . . ?
C19 C17 C16 117.9(7) . . ?
C19 C17 C18 119.7(8) . . ?
C16 C17 C18 122.3(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(6) . . ?
C15 C16 H16 119.4 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
N8 C26 C25 114.4(4) . . ?
N7 C26 N8 125.4(4) . . ?
N7 C26 C25 120.1(4) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C50 N49 C59 120.0(11) . . ?
C50 N49 C58 122.6(12) . . ?
C59 N49 C58 117.2(11) . . ?
O1 C50 N49 127.6(10) . . ?
O1 C50 H50 116.2 . . ?
N49 C50 H50 116.2 . . ?
O2 C51 N11 127.1(7) . . ?
O2 C51 H51 116.5 . . ?
N11 C51 H51 116.5 . . ?
N11 C52 H52A 109.5 . . ?
N11 C52 H52B 109.5 . . ?
N11 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 H53A 109.5 . . ?
N11 C53 H53B 109.5 . . ?
N11 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N55 C54 H54A 109.5 . . ?
N55 C54 H54B 109.5 . . ?
N55 C54 H54C 109.5 . . ?
C56 N55 C54 122.3(9) . . ?
C56 N55 C57 121.5(8) . . ?
C57 N55 C54 116.1(8) . . ?
O3 C56 N55 124.8(9) . . ?
O3 C56 H56 117.6 . . ?
N55 C56 H56 117.6 . . ?
N55 C57 H57A 109.5 . . ?
N55 C57 H57B 109.5 . . ?
N55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N49 C59 H59A 109.5 . . ?
N49 C59 H59B 109.5 . . ?
N49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N49 C58 H58A 109.5 . . ?
N49 C58 H58B 109.5 . . ?
N49 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C5 C4 -177.5(4) . . . . ?
Pd1 N1 C5 C6 1.6(5) . . . . ?
Pd1 N1 C1 C2 179.2(5) . . . . ?
Pd1 N3 C6 N2 175.7(4) . . . . ?
Pd1 N3 C6 C5 -4.9(5) . . . . ?
Pd1 N3 C7 N4 -63.4(5) . . . . ?
Pd1 N3 C7 C8 112.2(5) . . . . ?
Pd1 N9 C27 N8 -12.1(6) . . . . ?
Pd1 N9 C27 C28 172.2(3) . . . . ?
Pd1 N9 C33 N10 -171.9(3) . . . . ?
Pd1 N9 C33 C34 10.1(6) . . . . ?
Pd2 N4 C7 N3 -11.3(6) . . . . ?
Pd2 N4 C7 C8 172.2(3) . . . . ?
Pd2 N4 C13 N5 -172.5(3) . . . . ?
Pd2 N4 C13 C14 5.7(7) . . . . ?
Pd2 N8 C27 N9 -62.5(5) . . . . ?
Pd2 N8 C27 C28 112.3(5) . . . . ?
Pd2 N8 C26 N7 -179.8(4) . . . . ?
Pd2 N8 C26 C25 3.2(5) . . . . ?
Pd2 N6 C25 C24 174.5(4) . . . . ?
Pd2 N6 C25 C26 -7.8(5) . . . . ?
Pd2 N6 C21 C22 -175.1(4) . . . . ?
N1 C5 C4 C3 -2.4(8) . . . . ?
N1 C5 C6 N3 2.2(6) . . . . ?
N1 C5 C6 N2 -178.3(4) . . . . ?
N3 C7 C8 N5 -176.2(4) . . . . ?
N3 C7 C8 C9 3.7(9) . . . . ?
N9 C27 C28 N10 -0.7(5) . . . . ?
N9 C27 C28 C29 179.4(5) . . . . ?
N9 C33 C34 C39 48.4(7) . . . . ?
N9 C33 C34 C35 -132.2(5) . . . . ?
N10 C28 C29 C30 2.1(8) . . . . ?
N10 C33 C34 C39 -129.3(5) . . . . ?
N10 C33 C34 C35 50.1(7) . . . . ?
N5 C8 C9 C10 1.7(7) . . . . ?
N5 C13 C14 C20 -128.4(6) . . . . ?
N5 C13 C14 C15 53.3(8) . . . . ?
N4 C7 C8 N5 -0.2(5) . . . . ?
N4 C7 C8 C9 179.7(5) . . . . ?
N4 C13 C14 C20 53.6(8) . . . . ?
N4 C13 C14 C15 -124.7(6) . . . . ?
N8 C27 C28 N10 -176.0(4) . . . . ?
N8 C27 C28 C29 4.1(9) . . . . ?
N6 C25 C24 C23 2.0(8) . . . . ?
N6 C25 C26 N8 3.0(6) . . . . ?
N6 C25 C26 N7 -174.2(4) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C4 C5 C6 N3 -178.7(5) . . . . ?
C4 C5 C6 N2 0.7(8) . . . . ?
C4 C3 C2 C1 0.5(10) . . . . ?
C3 C2 C1 N1 -1.3(10) . . . . ?
C1 N1 C5 C4 1.6(7) . . . . ?
C1 N1 C5 C6 -179.3(5) . . . . ?
C6 N3 C7 N4 111.1(5) . . . . ?
C6 N3 C7 C8 -73.3(6) . . . . ?
C6 C5 C4 C3 178.6(5) . . . . ?
C27 N9 C33 N10 -0.5(5) . . . . ?
C27 N9 C33 C34 -178.6(4) . . . . ?
C27 N8 C26 N7 -4.3(7) . . . . ?
C27 N8 C26 C25 178.7(4) . . . . ?
C27 C28 C29 C30 -178.0(6) . . . . ?
C28 N10 C33 N9 0.1(5) . . . . ?
C28 N10 C33 C34 178.1(4) . . . . ?
C28 N10 C32 C31 1.5(8) . . . . ?
C28 C29 C30 C31 -0.6(9) . . . . ?
C33 N9 C27 N8 176.5(4) . . . . ?
C33 N9 C27 C28 0.8(5) . . . . ?
C33 N10 C28 C27 0.4(5) . . . . ?
C33 N10 C28 C29 -179.7(4) . . . . ?
C33 N10 C32 C31 177.9(5) . . . . ?
C33 C34 C39 C38 178.2(5) . . . . ?
C33 C34 C35 C36 -178.7(5) . . . . ?
C7 N3 C6 N2 0.7(7) . . . . ?
C7 N3 C6 C5 -179.9(4) . . . . ?
C7 N4 C13 N5 -0.9(5) . . . . ?
C7 N4 C13 C14 177.3(5) . . . . ?
C7 C8 C9 C10 -178.2(6) . . . . ?
C8 N5 C13 N4 0.8(5) . . . . ?
C8 N5 C13 C14 -177.5(5) . . . . ?
C8 N5 C12 C11 3.6(8) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
C13 N5 C8 C7 -0.3(5) . . . . ?
C13 N5 C8 C9 179.7(4) . . . . ?
C13 N5 C12 C11 178.3(5) . . . . ?
C13 N4 C7 N3 177.1(4) . . . . ?
C13 N4 C7 C8 0.7(5) . . . . ?
C13 C14 C20 C19 179.2(6) . . . . ?
C13 C14 C15 C16 -178.8(6) . . . . ?
C25 N6 C21 C22 1.9(7) . . . . ?
C25 C24 C23 C22 -0.3(9) . . . . ?
C24 C25 C26 N8 -179.4(5) . . . . ?
C24 C25 C26 N7 3.4(7) . . . . ?
C24 C23 C22 C21 -0.5(9) . . . . ?
C23 C22 C21 N6 -0.3(8) . . . . ?
C21 N6 C25 C24 -2.8(7) . . . . ?
C21 N6 C25 C26 174.9(4) . . . . ?
C29 C30 C31 C32 -0.6(10) . . . . ?
C30 C31 C32 N10 0.1(9) . . . . ?
C32 N10 C28 C27 177.5(4) . . . . ?
C32 N10 C28 C29 -2.6(7) . . . . ?
C32 N10 C33 N9 -176.6(5) . . . . ?
C32 N10 C33 C34 1.4(8) . . . . ?
C34 C39 C38 C37 0.6(9) . . . . ?
C39 C34 C35 C36 0.7(8) . . . . ?
C39 C38 C37 C36 0.6(9) . . . . ?
C39 C38 C37 C40 -178.6(6) . . . . ?
C38 C37 C36 C35 -1.1(9) . . . . ?
C37 C36 C35 C34 0.4(9) . . . . ?
C35 C34 C39 C38 -1.2(8) . . . . ?
C9 C10 C11 C12 -3.0(10) . . . . ?
C10 C11 C12 N5 0.2(9) . . . . ?
C12 N5 C8 C7 175.4(4) . . . . ?
C12 N5 C8 C9 -4.5(7) . . . . ?
C12 N5 C13 N4 -174.5(5) . . . . ?
C12 N5 C13 C14 7.3(8) . . . . ?
C14 C20 C19 C17 -0.5(12) . . . . ?
C20 C14 C15 C16 2.9(9) . . . . ?
C20 C19 C17 C16 3.0(13) . . . . ?
C20 C19 C17 C18 -175.4(9) . . . . ?
C19 C17 C16 C15 -2.6(13) . . . . ?
C17 C16 C15 C14 -0.4(12) . . . . ?
C15 C14 C20 C19 -2.5(9) . . . . ?
C26 N8 C27 N9 122.5(5) . . . . ?
C26 N8 C27 C28 -62.7(7) . . . . ?
C26 C25 C24 C23 -175.4(5) . . . . ?
C40 C37 C36 C35 178.1(6) . . . . ?
C18 C17 C16 C15 175.8(9) . . . . ?
C52 N11 C51 O2 0.2(16) . . . . ?
C53 N11 C51 O2 -178.6(9) . . . . ?
C54 N55 C56 O3 180.0(8) . . . . ?
C57 N55 C56 O3 -2.4(13) . . . . ?
C59 N49 C50 O1 -4.7(17) . . . . ?
C58 N49 C50 O1 -179.8(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.107 0.127 0.249 9.5 0.0 ?
2 -0.399 0.547 0.273 200.0 32.4 ?
3 0.399 0.453 0.727 200.0 32.6 ?
4 -0.107 0.873 0.751 9.5 0.0 ?
5 0.117 0.011 0.850 7.4 1.6 ?
6 0.883 -0.011 0.150 7.4 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2496025'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C38 H28 Br2 Cl2 N10 Pd2, 2(F6 P), C3 H7 N O, 2[C3H7NO]'
_chemical_formula_sum            'C47 H49 Br2 Cl2 F12 N13 O3 P2 Pd2'
_chemical_formula_weight         1577.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   13.7618(8)
_cell_length_b                   14.2850(8)
_cell_length_c                   14.7187(9)
_cell_angle_alpha                81.543(2)
_cell_angle_beta                 88.825(2)
_cell_angle_gamma                86.568(2)
_cell_volume                     2856.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7770.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75307
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.444
_diffrn_ambient_temperature      297.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CMOS-PHOTONII-7
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.41
_diffrn_source_power             0.0705
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7807
_reflns_number_total             11653
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         11653
_refine_ls_number_restraints     1048
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+8.5159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C37(H37),
 C38(H38), C41(H41)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N7(H7A,H7B)
4.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.84380(4) 0.11278(3) 0.81537(3) 0.05973(16) Uani 1 1 d . . . . .
Pd2 Pd 0.84248(3) 0.30734(3) 0.61172(3) 0.05066(14) Uani 1 1 d . . . . .
Br1 Br 0.59568(9) 0.64254(6) 0.31017(7) 0.1078(3) Uani 1 1 d . U . . .
Br2 Br 0.58876(9) -0.14976(6) 1.16284(7) 0.1129(4) Uani 1 1 d . U . . .
Cl1 Cl 0.92085(19) 0.13862(18) 0.94470(14) 0.1071(9) Uani 1 1 d . . . . .
Cl2 Cl 0.87660(13) 0.27530(14) 0.46603(12) 0.0745(5) Uani 1 1 d . . . . .
N1 N 0.9364(4) 0.0053(4) 0.7866(4) 0.0670(14) Uani 1 1 d . U . . .
N2 N 0.8216(4) 0.0101(4) 0.5702(4) 0.0719(16) Uani 1 1 d . U . . .
H2A H 0.775872 0.042308 0.538581 0.086 Uiso 1 1 calc R U . . .
H2B H 0.856534 -0.032663 0.547059 0.086 Uiso 1 1 calc R U . . .
N3 N 0.7890(4) 0.0900(3) 0.6956(3) 0.0517(11) Uani 1 1 d . U . . .
N4 N 0.7201(3) 0.2358(3) 0.6111(3) 0.0465(10) Uani 1 1 d . U . . .
N5 N 0.5771(3) 0.1932(3) 0.5748(4) 0.0549(12) Uani 1 1 d . U . . .
N6 N 0.9618(4) 0.3815(4) 0.6223(4) 0.0688(14) Uani 1 1 d . U . . .
N7 N 0.8840(6) 0.4242(5) 0.8470(5) 0.103(2) Uani 1 1 d . U . . .
H7A H 0.839633 0.406502 0.886761 0.124 Uiso 1 1 calc R U . . .
H7B H 0.927798 0.460285 0.860233 0.124 Uiso 1 1 calc R U . . .
N8 N 0.8208(4) 0.3406(3) 0.7392(4) 0.0560(12) Uani 1 1 d . U . . .
N9 N 0.7425(4) 0.2166(3) 0.8373(3) 0.0581(12) Uani 1 1 d . U . . .
N10 N 0.6194(4) 0.2961(3) 0.8927(3) 0.0595(12) Uani 1 1 d . U . . .
C1 C 1.0073(6) -0.0374(6) 0.8406(5) 0.085(2) Uani 1 1 d . U . . .
H1 H 1.019879 -0.015116 0.895205 0.102 Uiso 1 1 calc R U . . .
C2 C 1.0625(7) -0.1146(6) 0.8167(6) 0.102(3) Uani 1 1 d . U . . .
H2 H 1.111180 -0.144026 0.855597 0.123 Uiso 1 1 calc R U . . .
C3 C 1.0459(6) -0.1473(6) 0.7372(6) 0.087(2) Uani 1 1 d . U . . .
H3 H 1.082995 -0.198918 0.720733 0.104 Uiso 1 1 calc R U . . .
C4 C 0.9728(6) -0.1027(5) 0.6808(5) 0.0729(19) Uani 1 1 d . U . . .
H4 H 0.960131 -0.123918 0.625646 0.088 Uiso 1 1 calc R U . . .
C5 C 0.9189(5) -0.0269(4) 0.7068(4) 0.0592(15) Uani 1 1 d . U . . .
C6 C 0.8381(5) 0.0261(4) 0.6531(4) 0.0564(14) Uani 1 1 d . U . . .
C7 C 0.7112(4) 0.1428(4) 0.6492(4) 0.0490(12) Uani 1 1 d . U . . .
C8 C 0.6231(5) 0.1143(4) 0.6290(4) 0.0556(14) Uani 1 1 d . U . . .
C9 C 0.5729(6) 0.0293(5) 0.6467(5) 0.0703(17) Uani 1 1 d . U . . .
H9 H 0.601147 -0.023944 0.682645 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4850(6) 0.0267(6) 0.6112(6) 0.090(2) Uani 1 1 d . U . . .
H10 H 0.452113 -0.028908 0.622127 0.108 Uiso 1 1 calc R U . . .
C11 C 0.4406(6) 0.1084(6) 0.5565(7) 0.093(2) Uani 1 1 d . U . . .
H11 H 0.378958 0.104965 0.532904 0.111 Uiso 1 1 calc R U . . .
C12 C 0.4850(5) 0.1887(5) 0.5386(6) 0.0746(19) Uani 1 1 d . U . . .
H12 H 0.455401 0.241141 0.502604 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6382(4) 0.2656(4) 0.5657(4) 0.0474(12) Uani 1 1 d . U . . .
C14 C 0.6222(4) 0.3574(4) 0.5064(4) 0.0486(12) Uani 1 1 d . U . . .
C15 C 0.5967(5) 0.3600(5) 0.4157(5) 0.0685(17) Uani 1 1 d . U . . .
H15 H 0.585227 0.303943 0.393653 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5881(6) 0.4446(5) 0.3577(5) 0.0745(19) Uani 1 1 d . U . . .
H16 H 0.571193 0.446157 0.296599 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6049(5) 0.5260(5) 0.3911(5) 0.0642(16) Uani 1 1 d . U . . .
C18 C 0.6292(4) 0.5261(4) 0.4804(5) 0.0585(14) Uani 1 1 d . U . . .
H18 H 0.639863 0.582589 0.502002 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6375(4) 0.4419(4) 0.5375(4) 0.0523(13) Uani 1 1 d . U . . .
H19 H 0.653896 0.441257 0.598581 0.063 Uiso 1 1 calc R U . . .
C20 C 1.0332(5) 0.3947(6) 0.5600(6) 0.082(2) Uani 1 1 d . U . . .
H20 H 1.030968 0.367826 0.506320 0.099 Uiso 1 1 calc R U . . .
C21 C 1.1112(6) 0.4486(7) 0.5746(8) 0.104(3) Uani 1 1 d . U . . .
H21 H 1.161634 0.456413 0.531631 0.125 Uiso 1 1 calc R U . . .
C22 C 1.1129(7) 0.4899(7) 0.6528(9) 0.110(3) Uani 1 1 d . U . . .
H22 H 1.164289 0.526312 0.663018 0.132 Uiso 1 1 calc R U . . .
C23 C 1.0390(6) 0.4774(6) 0.7156(8) 0.101(3) Uani 1 1 d . U . . .
H23 H 1.038782 0.506569 0.768092 0.121 Uiso 1 1 calc R U . . .
C24 C 0.9643(5) 0.4212(5) 0.7008(6) 0.0744(17) Uani 1 1 d . U . . .
C25 C 0.8848(5) 0.3959(5) 0.7656(6) 0.0723(17) Uani 1 1 d . U . . .
C26 C 0.6689(5) 0.3608(4) 0.8317(4) 0.0576(14) Uani 1 1 d . U . . .
C27 C 0.7453(5) 0.3093(4) 0.7991(4) 0.0552(13) Uani 1 1 d . U . . .
C28 C 0.6340(5) 0.4583(4) 0.8184(4) 0.0634(16) Uani 1 1 d . U . . .
H28 H 0.666832 0.503498 0.779455 0.076 Uiso 1 1 calc R U . . .
C29 C 0.5536(6) 0.4829(5) 0.8631(5) 0.0724(18) Uani 1 1 d . U . . .
H29 H 0.530488 0.546029 0.855199 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5026(6) 0.4149(5) 0.9224(5) 0.0743(19) Uani 1 1 d . U . . .
H30 H 0.445526 0.433966 0.951190 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5349(5) 0.3233(5) 0.9380(5) 0.0678(17) Uani 1 1 d . U . . .
H31 H 0.501683 0.279318 0.977946 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6667(5) 0.2086(4) 0.8953(4) 0.0628(16) Uani 1 1 d . U . . .
C33 C 0.6433(6) 0.1227(4) 0.9579(4) 0.0662(17) Uani 1 1 d . U . . .
C34 C 0.6400(6) 0.0372(5) 0.9264(5) 0.0737(19) Uani 1 1 d . U . . .
H34 H 0.648303 0.034104 0.864028 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6242(6) -0.0447(5) 0.9872(5) 0.082(2) Uani 1 1 d . U . . .
H35 H 0.622456 -0.102805 0.966138 0.099 Uiso 1 1 calc R U . . .
C36 C 0.6113(7) -0.0384(5) 1.0775(5) 0.084(2) Uani 1 1 d . U . . .
C37 C 0.6121(7) 0.0460(5) 1.1116(5) 0.090(2) Uani 1 1 d . U . . .
H37 H 0.601763 0.048874 1.173824 0.108 Uiso 1 1 calc R U . . .
C38 C 0.6290(7) 0.1268(5) 1.0501(5) 0.085(2) Uani 1 1 d . U . . .
H38 H 0.630658 0.184784 1.071473 0.102 Uiso 1 1 calc R U . . .
P1 P 0.7736(2) 0.6889(2) 0.6409(2) 0.1148(9) Uani 1 1 d . U . . .
F1 F 0.7544(7) 0.7942(5) 0.6569(7) 0.189(3) Uani 1 1 d . U . . .
F2 F 0.7640(8) 0.7146(6) 0.5339(6) 0.207(4) Uani 1 1 d . U . . .
F3 F 0.8838(6) 0.7000(7) 0.6374(9) 0.223(4) Uani 1 1 d . U . . .
F4 F 0.7894(6) 0.5806(4) 0.6281(6) 0.157(3) Uani 1 1 d . U . . .
F5 F 0.7706(9) 0.6617(7) 0.7468(6) 0.210(4) Uani 1 1 d . U . . .
F6 F 0.6610(5) 0.6765(6) 0.6424(7) 0.182(3) Uani 1 1 d . U . . .
P2 P 0.7662(3) 0.3870(3) 1.1154(2) 0.1464(15) Uani 1 1 d . U . . .
F7 F 0.7834(10) 0.3334(10) 1.2118(8) 0.287(6) Uani 1 1 d . U . . .
F8 F 0.7475(8) 0.4756(7) 1.1594(7) 0.223(4) Uani 1 1 d . U . . .
F9 F 0.8755(9) 0.4040(13) 1.1102(10) 0.294(6) Uani 1 1 d . U . . .
F10 F 0.7829(10) 0.2999(9) 1.0693(11) 0.312(7) Uani 1 1 d . U . . .
F11 F 0.6525(7) 0.3678(7) 1.1262(7) 0.208(3) Uani 1 1 d . U . . .
F12 F 0.7501(9) 0.4479(9) 1.0190(6) 0.250(5) Uani 1 1 d . U . . .
O1 O 1.0655(6) 0.0919(5) 0.5466(5) 0.116(2) Uani 1 1 d . U . . .
N11 N 1.1358(7) 0.1387(8) 0.6732(7) 0.134(3) Uani 1 1 d . U . . .
C39 C 1.1293(10) 0.1951(10) 0.7458(9) 0.153(5) Uani 1 1 d . U . . .
H39A H 1.152091 0.157694 0.801721 0.230 Uiso 1 1 calc R U . . .
H39B H 1.062857 0.217044 0.753898 0.230 Uiso 1 1 calc R U . . .
H39C H 1.168789 0.248564 0.730688 0.230 Uiso 1 1 calc R U . . .
C40 C 1.2141(9) 0.0618(13) 0.6804(13) 0.207(8) Uani 1 1 d . U . . .
H40A H 1.274947 0.088214 0.660946 0.311 Uiso 1 1 calc R U . . .
H40B H 1.199069 0.016077 0.641829 0.311 Uiso 1 1 calc R U . . .
H40C H 1.218845 0.031513 0.742935 0.311 Uiso 1 1 calc R U . . .
C41 C 1.0660(9) 0.1374(9) 0.6079(8) 0.121(3) Uani 1 1 d . U . . .
H41 H 1.011305 0.178024 0.612389 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.285(2) . ?
Pd1 N1 2.024(5) . ?
Pd1 N3 2.009(5) . ?
Pd1 N9 2.030(5) . ?
Pd2 Cl2 2.2914(18) . ?
Pd2 N4 2.022(5) . ?
Pd2 N6 2.027(6) . ?
Pd2 N8 2.014(5) . ?
Br1 C17 1.898(6) . ?
Br2 C36 1.913(7) . ?
N1 C1 1.332(8) . ?
N1 C5 1.353(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.300(8) . ?
N3 C6 1.326(8) . ?
N3 C7 1.402(7) . ?
N4 C7 1.375(7) . ?
N4 C13 1.337(7) . ?
N5 C8 1.406(8) . ?
N5 C12 1.393(8) . ?
N5 C13 1.361(7) . ?
N6 C20 1.333(10) . ?
N6 C24 1.361(10) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C25 1.319(10) . ?
N8 C25 1.318(8) . ?
N8 C27 1.400(8) . ?
N9 C27 1.363(7) . ?
N9 C32 1.334(8) . ?
N10 C26 1.390(8) . ?
N10 C31 1.391(8) . ?
N10 C32 1.371(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(9) . ?
C5 C6 1.482(8) . ?
C7 C8 1.354(8) . ?
C8 C9 1.421(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.333(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.428(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.322(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.472(7) . ?
C14 C15 1.383(8) . ?
C14 C19 1.381(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(10) . ?
C17 C18 1.364(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.396(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(10) . ?
C24 C25 1.463(11) . ?
C26 C27 1.366(9) . ?
C26 C28 1.434(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.330(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.417(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.345(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.470(9) . ?
C33 C34 1.372(9) . ?
C33 C38 1.376(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(11) . ?
C36 C37 1.373(11) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(10) . ?
C38 H38 0.9300 . ?
P1 F1 1.563(8) . ?
P1 F2 1.569(9) . ?
P1 F3 1.533(8) . ?
P1 F4 1.588(7) . ?
P1 F5 1.551(9) . ?
P1 F6 1.569(8) . ?
P2 F7 1.526(10) . ?
P2 F8 1.512(8) . ?
P2 F9 1.537(13) . ?
P2 F10 1.506(9) . ?
P2 F11 1.605(11) . ?
P2 F12 1.564(10) . ?
O1 C41 1.187(12) . ?
N11 C39 1.428(13) . ?
N11 C40 1.486(15) . ?
N11 C41 1.376(13) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?

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 Pd1 Cl1 96.26(16) . . ?
N1 Pd1 N9 175.1(2) . . ?
N3 Pd1 Cl1 174.36(16) . . ?
N3 Pd1 N1 80.0(2) . . ?
N3 Pd1 N9 95.56(19) . . ?
N9 Pd1 Cl1 88.36(15) . . ?
N4 Pd2 Cl2 88.63(14) . . ?
N4 Pd2 N6 175.4(2) . . ?
N6 Pd2 Cl2 95.93(19) . . ?
N8 Pd2 Cl2 176.05(16) . . ?
N8 Pd2 N4 95.3(2) . . ?
N8 Pd2 N6 80.1(2) . . ?
C1 N1 Pd1 125.8(5) . . ?
C1 N1 C5 119.2(6) . . ?
C5 N1 Pd1 114.9(4) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
C6 N3 Pd1 116.1(4) . . ?
C6 N3 C7 117.9(5) . . ?
C7 N3 Pd1 125.6(4) . . ?
C7 N4 Pd2 125.1(4) . . ?
C13 N4 Pd2 126.8(4) . . ?
C13 N4 C7 107.7(5) . . ?
C12 N5 C8 121.3(5) . . ?
C13 N5 C8 108.3(5) . . ?
C13 N5 C12 130.4(5) . . ?
C20 N6 Pd2 125.9(6) . . ?
C20 N6 C24 119.9(7) . . ?
C24 N6 Pd2 114.1(5) . . ?
H7A N7 H7B 120.0 . . ?
C25 N7 H7A 120.0 . . ?
C25 N7 H7B 120.0 . . ?
C25 N8 Pd2 115.2(5) . . ?
C25 N8 C27 119.6(6) . . ?
C27 N8 Pd2 125.2(4) . . ?
C27 N9 Pd1 124.8(4) . . ?
C32 N9 Pd1 126.9(4) . . ?
C32 N9 C27 108.1(5) . . ?
C26 N10 C31 121.5(5) . . ?
C32 N10 C26 108.4(5) . . ?
C32 N10 C31 130.1(6) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.0(7) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 114.1(5) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 N3 125.2(6) . . ?
N2 C6 C5 120.2(6) . . ?
N3 C6 C5 114.6(5) . . ?
N4 C7 N3 120.8(5) . . ?
C8 C7 N3 129.1(5) . . ?
C8 C7 N4 109.9(5) . . ?
N5 C8 C9 118.2(6) . . ?
C7 C8 N5 105.3(5) . . ?
C7 C8 C9 136.5(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(7) . . ?
C12 C11 H11 119.2 . . ?
N5 C12 H12 120.6 . . ?
C11 C12 N5 118.7(7) . . ?
C11 C12 H12 120.6 . . ?
N4 C13 N5 108.8(5) . . ?
N4 C13 C14 125.2(5) . . ?
N5 C13 C14 125.6(5) . . ?
C15 C14 C13 119.9(6) . . ?
C19 C14 C13 121.6(5) . . ?
C19 C14 C15 118.4(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 Br1 118.8(5) . . ?
C16 C17 C18 122.0(6) . . ?
C18 C17 Br1 119.2(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19 119.3 . . ?
N6 C20 H20 119.7 . . ?
N6 C20 C21 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(9) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(10) . . ?
C24 C23 H23 120.2 . . ?
N6 C24 C23 120.7(8) . . ?
N6 C24 C25 114.1(6) . . ?
C23 C24 C25 125.2(8) . . ?
N7 C25 C24 119.4(7) . . ?
N8 C25 N7 124.3(8) . . ?
N8 C25 C24 116.2(7) . . ?
N10 C26 C28 118.8(6) . . ?
C27 C26 N10 105.3(5) . . ?
C27 C26 C28 135.8(6) . . ?
N9 C27 N8 121.2(5) . . ?
N9 C27 C26 109.7(6) . . ?
C26 C27 N8 129.0(5) . . ?
C26 C28 H28 120.7 . . ?
C29 C28 C26 118.6(7) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
N10 C31 H31 120.9 . . ?
C30 C31 N10 118.3(7) . . ?
C30 C31 H31 120.9 . . ?
N9 C32 N10 108.4(5) . . ?
N9 C32 C33 125.8(6) . . ?
N10 C32 C33 125.5(6) . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 C38 119.4(6) . . ?
C38 C33 C32 119.8(6) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 Br2 119.9(6) . . ?
C35 C36 C37 122.6(7) . . ?
C37 C36 Br2 117.5(6) . . ?
C36 C37 H37 121.2 . . ?
C36 C37 C38 117.7(7) . . ?
C38 C37 H37 121.2 . . ?
C33 C38 C37 121.1(7) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
F1 P1 F2 93.0(5) . . ?
F1 P1 F4 177.4(5) . . ?
F1 P1 F6 89.9(5) . . ?
F2 P1 F4 88.6(5) . . ?
F2 P1 F6 86.1(6) . . ?
F3 P1 F1 90.9(5) . . ?
F3 P1 F2 92.8(7) . . ?
F3 P1 F4 91.0(5) . . ?
F3 P1 F5 93.7(7) . . ?
F3 P1 F6 178.7(6) . . ?
F5 P1 F1 87.2(5) . . ?
F5 P1 F2 173.5(6) . . ?
F5 P1 F4 90.9(5) . . ?
F5 P1 F6 87.3(6) . . ?
F6 P1 F4 88.2(4) . . ?
F7 P2 F9 87.6(8) . . ?
F7 P2 F11 89.7(8) . . ?
F7 P2 F12 176.3(8) . . ?
F8 P2 F7 87.3(7) . . ?
F8 P2 F9 89.7(8) . . ?
F8 P2 F11 89.4(6) . . ?
F8 P2 F12 89.2(6) . . ?
F9 P2 F11 177.2(7) . . ?
F9 P2 F12 91.0(8) . . ?
F10 P2 F7 94.1(9) . . ?
F10 P2 F8 178.4(7) . . ?
F10 P2 F9 91.1(8) . . ?
F10 P2 F11 89.9(7) . . ?
F10 P2 F12 89.4(8) . . ?
F12 P2 F11 91.7(6) . . ?
C39 N11 C40 116.5(11) . . ?
C41 N11 C39 125.5(11) . . ?
C41 N11 C40 116.8(11) . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 H40A 109.5 . . ?
N11 C40 H40B 109.5 . . ?
N11 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 N11 129.4(12) . . ?
O1 C41 H41 115.3 . . ?
N11 C41 H41 115.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 175.8(7) . . . . ?
Pd1 N1 C5 C4 -176.6(6) . . . . ?
Pd1 N1 C5 C6 2.9(7) . . . . ?
Pd1 N3 C6 N2 -170.8(5) . . . . ?
Pd1 N3 C6 C5 7.2(7) . . . . ?
Pd1 N3 C7 N4 67.5(7) . . . . ?
Pd1 N3 C7 C8 -117.2(6) . . . . ?
Pd1 N9 C27 N8 0.5(8) . . . . ?
Pd1 N9 C27 C26 -177.0(4) . . . . ?
Pd1 N9 C32 N10 176.9(4) . . . . ?
Pd1 N9 C32 C33 2.4(10) . . . . ?
Pd2 N4 C7 N3 2.1(8) . . . . ?
Pd2 N4 C7 C8 -174.0(4) . . . . ?
Pd2 N4 C13 N5 173.4(4) . . . . ?
Pd2 N4 C13 C14 0.3(8) . . . . ?
Pd2 N6 C20 C21 179.0(6) . . . . ?
Pd2 N6 C24 C23 -177.0(6) . . . . ?
Pd2 N6 C24 C25 4.9(7) . . . . ?
Pd2 N8 C25 N7 -178.9(6) . . . . ?
Pd2 N8 C25 C24 -2.8(7) . . . . ?
Pd2 N8 C27 N9 68.9(7) . . . . ?
Pd2 N8 C27 C26 -114.1(7) . . . . ?
Br1 C17 C18 C19 -178.7(5) . . . . ?
Br2 C36 C37 C38 179.7(7) . . . . ?
N1 C1 C2 C3 0.7(16) . . . . ?
N1 C5 C6 N2 171.5(6) . . . . ?
N1 C5 C6 N3 -6.7(8) . . . . ?
N3 C7 C8 N5 -174.7(6) . . . . ?
N3 C7 C8 C9 3.2(13) . . . . ?
N4 C7 C8 N5 1.0(7) . . . . ?
N4 C7 C8 C9 178.9(7) . . . . ?
N4 C13 C14 C15 122.8(7) . . . . ?
N4 C13 C14 C19 -53.3(9) . . . . ?
N5 C8 C9 C10 0.5(10) . . . . ?
N5 C13 C14 C15 -49.1(9) . . . . ?
N5 C13 C14 C19 134.9(6) . . . . ?
N6 C20 C21 C22 -1.5(13) . . . . ?
N6 C24 C25 N7 174.8(7) . . . . ?
N6 C24 C25 N8 -1.5(9) . . . . ?
N9 C32 C33 C34 -50.3(11) . . . . ?
N9 C32 C33 C38 126.7(8) . . . . ?
N10 C26 C27 N8 -176.5(6) . . . . ?
N10 C26 C27 N9 0.8(7) . . . . ?
N10 C26 C28 C29 -2.0(10) . . . . ?
N10 C32 C33 C34 136.2(8) . . . . ?
N10 C32 C33 C38 -46.9(11) . . . . ?
C1 N1 C5 C4 0.1(11) . . . . ?
C1 N1 C5 C6 179.7(7) . . . . ?
C1 C2 C3 C4 -0.3(15) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 N1 0.3(12) . . . . ?
C3 C4 C5 C6 -179.3(7) . . . . ?
C4 C5 C6 N2 -9.0(11) . . . . ?
C4 C5 C6 N3 172.9(7) . . . . ?
C5 N1 C1 C2 -0.6(13) . . . . ?
C6 N3 C7 N4 -104.7(7) . . . . ?
C6 N3 C7 C8 70.6(8) . . . . ?
C7 N3 C6 N2 2.1(9) . . . . ?
C7 N3 C6 C5 -179.8(5) . . . . ?
C7 N4 C13 N5 0.4(6) . . . . ?
C7 N4 C13 C14 -172.7(6) . . . . ?
C7 C8 C9 C10 -177.2(8) . . . . ?
C8 N5 C12 C11 0.3(11) . . . . ?
C8 N5 C13 N4 0.3(7) . . . . ?
C8 N5 C13 C14 173.3(6) . . . . ?
C8 C9 C10 C11 -0.6(13) . . . . ?
C9 C10 C11 C12 0.5(14) . . . . ?
C10 C11 C12 N5 -0.4(13) . . . . ?
C12 N5 C8 C7 178.0(6) . . . . ?
C12 N5 C8 C9 -0.4(9) . . . . ?
C12 N5 C13 N4 -178.4(6) . . . . ?
C12 N5 C13 C14 -5.4(11) . . . . ?
C13 N4 C7 N3 175.3(5) . . . . ?
C13 N4 C7 C8 -0.9(7) . . . . ?
C13 N5 C8 C7 -0.8(7) . . . . ?
C13 N5 C8 C9 -179.2(6) . . . . ?
C13 N5 C12 C11 178.8(7) . . . . ?
C13 C14 C15 C16 -175.4(6) . . . . ?
C13 C14 C19 C18 175.3(5) . . . . ?
C14 C15 C16 C17 -0.2(11) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
C15 C16 C17 Br1 178.7(6) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C16 C17 C18 C19 0.5(10) . . . . ?
C17 C18 C19 C14 0.2(9) . . . . ?
C19 C14 C15 C16 0.8(10) . . . . ?
C20 N6 C24 C23 1.8(11) . . . . ?
C20 N6 C24 C25 -176.2(6) . . . . ?
C20 C21 C22 C23 0.5(15) . . . . ?
C21 C22 C23 C24 1.7(14) . . . . ?
C22 C23 C24 N6 -2.8(12) . . . . ?
C22 C23 C24 C25 175.0(8) . . . . ?
C23 C24 C25 N7 -3.2(12) . . . . ?
C23 C24 C25 N8 -179.4(7) . . . . ?
C24 N6 C20 C21 0.4(11) . . . . ?
C25 N8 C27 N9 -110.7(7) . . . . ?
C25 N8 C27 C26 66.3(9) . . . . ?
C26 N10 C31 C30 -1.0(10) . . . . ?
C26 N10 C32 N9 -0.9(7) . . . . ?
C26 N10 C32 C33 173.7(6) . . . . ?
C26 C28 C29 C30 -0.3(11) . . . . ?
C27 N8 C25 N7 0.8(10) . . . . ?
C27 N8 C25 C24 176.8(5) . . . . ?
C27 N9 C32 N10 1.3(7) . . . . ?
C27 N9 C32 C33 -173.2(6) . . . . ?
C27 C26 C28 C29 179.5(7) . . . . ?
C28 C26 C27 N8 2.2(13) . . . . ?
C28 C26 C27 N9 179.4(7) . . . . ?
C28 C29 C30 C31 2.0(12) . . . . ?
C29 C30 C31 N10 -1.3(11) . . . . ?
C31 N10 C26 C27 -178.4(6) . . . . ?
C31 N10 C26 C28 2.7(9) . . . . ?
C31 N10 C32 N9 177.4(6) . . . . ?
C31 N10 C32 C33 -8.1(11) . . . . ?
C32 N9 C27 N8 176.2(6) . . . . ?
C32 N9 C27 C26 -1.3(7) . . . . ?
C32 N10 C26 C27 0.0(7) . . . . ?
C32 N10 C26 C28 -178.9(6) . . . . ?
C32 N10 C31 C30 -179.1(7) . . . . ?
C32 C33 C34 C35 175.7(7) . . . . ?
C32 C33 C38 C37 -176.4(8) . . . . ?
C33 C34 C35 C36 0.6(13) . . . . ?
C34 C33 C38 C37 0.6(13) . . . . ?
C34 C35 C36 Br2 179.7(6) . . . . ?
C34 C35 C36 C37 0.8(14) . . . . ?
C35 C36 C37 C38 -1.4(15) . . . . ?
C36 C37 C38 C33 0.7(14) . . . . ?
C38 C33 C34 C35 -1.2(12) . . . . ?
C39 N11 C41 O1 -179.0(13) . . . . ?
C40 N11 C41 O1 -12(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 536.1 142.3 '4 dmf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2496021'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H34 Cl2 N10 O2 Pd2), 3.75[C3H7NO]'
_chemical_formula_sum            'C91.25 H94.25 Cl4 N23.75 O7.75 Pd4'
_chemical_formula_weight         2215.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   14.662(2)
_cell_length_b                   17.696(2)
_cell_length_c                   19.747(3)
_cell_angle_alpha                68.860(4)
_cell_angle_beta                 78.938(4)
_cell_angle_gamma                88.158(4)
_cell_volume                     4686.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1550 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.8969.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100506
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      293.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_target            Mo
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8790
_reflns_number_total             16081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1016
_refine_ls_number_reflns         16081
_refine_ls_number_restraints     1688
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1369P)²+42.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.3133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 N15(H15A,H15B), N20(H20A,H20B), N7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C12(H12), C69(H69), C41(H41), C48(H48), C53(H53), C51(H51),
 C29(H29), C50(H50), C35(H35), C9(H9), C44(H44), C70(H70), C32(H32), C11(H11),
 C67(H67), C43(H43), C76(H76), C54(H54), C30(H30), C68(H68), C78(H78), C42(H42),
  C56(H56), C77(H77), C31(H31), C36(H36), C64(H64), C1(H1), C38(H38), C15(H15),
 C75(H75), C4(H4), C24(H24), C55(H55), C18(H18), C37(H37), C2(H2), C10(H10),
 C61(H61), C21(H21), C63(H63), C22(H22), C3(H3), C62(H62), C17(H17), C23(H23),
 C16(H16)
4.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
4.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C40(H40A,H40B,H40C), C20(H20C,H20D,
 H20E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd3 Pd 0.89756(7) 0.67392(6) 0.03473(5) 0.0488(3) Uani 1 1 d . U . . .
Pd4 Pd 0.78969(7) 0.61244(6) 0.22662(5) 0.0519(3) Uani 1 1 d . . . . .
Pd1 Pd 0.37418(7) 0.21805(6) 0.43569(6) 0.0568(3) Uani 1 1 d . U . . .
Pd2 Pd 0.16669(7) 0.17370(6) 0.38635(6) 0.0584(3) Uani 1 1 d . U . . .
Cl4 Cl 0.8890(3) 0.6175(2) 0.3021(2) 0.0782(11) Uani 1 1 d . . . . .
Cl3 Cl 0.8728(3) 0.5770(2) -0.0115(2) 0.0772(11) Uani 1 1 d . . . . .
Cl1 Cl 0.5116(3) 0.1828(3) 0.3790(2) 0.0846(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0409(3) 0.1206(3) 0.4810(2) 0.0900(13) Uani 1 1 d . . . . .
N17 N 0.7919(6) 0.7359(6) 0.1813(6) 0.047(2) Uani 1 1 d . U . . .
N12 N 0.9270(7) 0.7485(6) 0.0837(5) 0.046(2) Uani 1 1 d . U . . .
N13 N 0.7615(7) 0.7005(5) 0.0405(6) 0.048(2) Uani 1 1 d . U . . .
N4 N 0.1522(7) 0.2825(6) 0.4028(6) 0.054(2) Uani 1 1 d . U . . .
N11 N 1.0360(7) 0.6653(6) 0.0228(6) 0.049(2) Uani 1 1 d . U . . .
N16 N 0.7512(7) 0.8629(6) 0.1531(6) 0.050(2) Uani 1 1 d . U . . .
O4 O 0.5507(7) 0.8231(6) 0.1873(6) 0.078(3) Uani 1 1 d . U . . .
N8 N 0.2792(7) 0.2121(6) 0.3069(6) 0.054(2) Uani 1 1 d . U . . .
N19 N 0.7705(7) 0.4893(6) 0.2674(6) 0.057(2) Uani 1 1 d . U . . .
N18 N 0.7089(7) 0.5971(6) 0.1602(5) 0.052(2) Uani 1 1 d . U . . .
N10 N 0.3598(7) 0.4196(6) 0.2421(6) 0.053(2) Uani 1 1 d . U . . .
O3 O 0.6978(8) 0.9179(6) -0.0329(6) 0.081(3) Uani 1 1 d . U . . .
N1 N 0.3728(9) 0.1334(6) 0.5349(6) 0.064(3) Uani 1 1 d . U . . .
N14 N 0.6308(7) 0.7560(6) 0.0152(6) 0.054(2) Uani 1 1 d . U . . .
N9 N 0.3636(7) 0.3062(6) 0.3373(6) 0.051(2) Uani 1 1 d . U . . .
N3 N 0.2523(8) 0.2388(7) 0.4894(6) 0.060(3) Uani 1 1 d . U . . .
N5 N 0.1111(8) 0.4006(7) 0.4036(6) 0.058(2) Uani 1 1 d . U . . .
N15 N 1.0448(7) 0.8023(7) 0.1198(6) 0.058(3) Uani 1 1 d . U . . .
H15A H 1.092570 0.832885 0.092295 0.069 Uiso 1 1 d R U . . .
H15B H 1.001005 0.832397 0.130237 0.069 Uiso 1 1 d R U . . .
N6 N 0.1966(8) 0.0729(6) 0.3630(6) 0.063(3) Uani 1 1 d . U . . .
N20 N 0.6327(8) 0.5019(7) 0.1314(7) 0.069(3) Uani 1 1 d . U . . .
H20A H 0.598664 0.458293 0.157134 0.083 Uiso 1 1 d R U . . .
H20B H 0.596411 0.541550 0.116256 0.083 Uiso 1 1 d R U . . .
N7 N 0.3998(8) 0.1732(7) 0.2334(7) 0.067(3) Uani 1 1 d . U . . .
H7A H 0.411328 0.224772 0.208965 0.080 Uiso 1 1 d R U . . .
H7B H 0.396368 0.149858 0.202056 0.080 Uiso 1 1 d R U . . .
O1 O 0.3291(9) 0.5336(6) 0.3195(7) 0.093(3) Uani 1 1 d . U . . .
N2 N 0.1503(9) 0.1979(7) 0.6040(6) 0.070(3) Uani 1 1 d . U . . .
H2A H 0.110618 0.232435 0.585817 0.084 Uiso 1 1 calc R U . . .
H2B H 0.138303 0.166860 0.649857 0.084 Uiso 1 1 calc R U . . .
O2 O 0.1227(8) 0.4872(7) 0.2483(6) 0.092(3) Uani 1 1 d . U . . .
C79 C 0.7306(8) 0.7860(7) 0.2002(7) 0.045(2) Uani 1 1 d . U . . .
C80 C 1.0139(8) 0.7594(7) 0.0857(7) 0.046(2) Uani 1 1 d . U . . .
C72 C 0.6896(8) 0.6611(7) 0.0982(7) 0.049(3) Uani 1 1 d . U . . .
C27 C 0.3195(9) 0.2902(7) 0.2885(7) 0.054(3) Uani 1 1 d . U . . .
C47 C 0.8327(8) 0.8631(7) 0.1004(7) 0.050(3) Uani 1 1 d . U . . .
C66 C 0.7240(9) 0.7576(7) -0.0094(7) 0.051(3) Uani 1 1 d . U . . .
C8 C 0.1686(9) 0.3704(8) 0.4559(7) 0.058(3) Uani 1 1 d . U . . .
C33 C 0.3879(10) 0.3857(7) 0.3092(7) 0.057(3) Uani 1 1 d . U . . .
C13 C 0.1038(9) 0.3471(8) 0.3697(7) 0.053(3) Uani 1 1 d . U . . .
C46 C 0.8543(8) 0.7823(7) 0.1217(7) 0.050(3) Uani 1 1 d . U . . .
C45 C 1.0766(8) 0.7177(7) 0.0445(7) 0.049(2) Uani 1 1 d . U . . .
C34 C 0.4372(10) 0.4260(8) 0.3447(7) 0.061(3) Uani 1 1 d . U . . .
C65 C 0.7762(9) 0.8216(8) -0.0773(8) 0.060(3) Uani 1 1 d . U . . .
C49 C 0.8304(10) 1.0047(8) 0.0437(8) 0.067(4) Uani 1 1 d . U . . .
H49 H 0.854792 1.053607 0.007365 0.080 Uiso 1 1 calc R U . . .
C26 C 0.3202(9) 0.1596(8) 0.2798(8) 0.055(3) Uani 1 1 d . U . . .
C73 C 0.6835(9) 0.5212(7) 0.1721(8) 0.057(3) Uani 1 1 d . U . . .
C12 C 0.0716(10) 0.4746(8) 0.3945(7) 0.066(3) Uani 1 1 d . U . . .
H12 H 0.031160 0.493021 0.361553 0.079 Uiso 1 1 calc R U . . .
C57 C 0.5635(10) 0.7874(7) 0.2571(9) 0.060(3) Uani 1 1 d . U . . .
C28 C 0.3161(9) 0.3605(8) 0.2280(8) 0.059(3) Uani 1 1 d . U . . .
C69 C 0.4488(10) 0.7239(9) 0.0907(10) 0.072(4) Uani 1 1 d . U . . .
H69 H 0.386875 0.716741 0.114915 0.086 Uiso 1 1 calc R U . . .
C41 C 1.0935(10) 0.6243(8) -0.0134(8) 0.067(4) Uani 1 1 d . U . . .
H41 H 1.067106 0.585956 -0.026769 0.081 Uiso 1 1 calc R U . . .
C48 C 0.8720(10) 0.9361(8) 0.0447(8) 0.066(3) Uani 1 1 d . U . . .
H48 H 0.924863 0.936486 0.009931 0.079 Uiso 1 1 calc R U . . .
C14 C 0.0540(10) 0.3550(10) 0.3119(8) 0.070(3) Uani 1 1 d . U . . .
C6 C 0.2298(10) 0.1923(8) 0.5612(7) 0.057(3) Uani 1 1 d . U . . .
C53 C 0.6740(11) 0.7209(9) 0.3363(8) 0.067(3) Uani 1 1 d . U . . .
H53 H 0.733223 0.702413 0.341829 0.080 Uiso 1 1 calc R U . . .
C71 C 0.6084(9) 0.6942(7) 0.0843(8) 0.055(3) Uani 1 1 d . U . . .
C52 C 0.6552(9) 0.7653(8) 0.2657(8) 0.058(3) Uani 1 1 d . U . . .
C7 C 0.1902(9) 0.2936(8) 0.4544(7) 0.059(3) Uani 1 1 d . U . . .
C51 C 0.7085(9) 0.9363(7) 0.1524(8) 0.057(3) Uani 1 1 d . U . . .
H51 H 0.656524 0.938344 0.186998 0.068 Uiso 1 1 calc R U . . .
C60 C 0.7615(11) 0.9025(8) -0.0869(8) 0.069(3) Uani 1 1 d . U . . .
C29 C 0.2815(11) 0.3791(9) 0.1644(8) 0.071(4) Uani 1 1 d . U . . .
H29 H 0.250361 0.339533 0.155691 0.085 Uiso 1 1 calc R U . . .
C50 C 0.7518(10) 1.0048(8) 0.0954(8) 0.067(4) Uani 1 1 d . U . . .
H50 H 0.726020 1.054559 0.091602 0.081 Uiso 1 1 calc R U . . .
C35 C 0.5080(10) 0.3930(9) 0.3771(8) 0.068(3) Uani 1 1 d . U . . .
H35 H 0.524784 0.341813 0.377363 0.082 Uiso 1 1 calc R U . . .
C25 C 0.2742(10) 0.0776(8) 0.3128(8) 0.066(3) Uani 1 1 d . U . . .
C9 C 0.1874(11) 0.4158(9) 0.4980(8) 0.070(3) Uani 1 1 d . U . . .
H9 H 0.222782 0.395167 0.534522 0.084 Uiso 1 1 calc R U . . .
C44 C 1.1747(9) 0.7305(8) 0.0287(7) 0.060(3) Uani 1 1 d . U . . .
H44 H 1.201760 0.766913 0.043913 0.072 Uiso 1 1 calc R U . . .
C74 C 0.7150(10) 0.4607(8) 0.2330(8) 0.067(3) Uani 1 1 d . U . . .
C70 C 0.5147(9) 0.6789(8) 0.1244(9) 0.069(3) Uani 1 1 d . U . . .
H70 H 0.499703 0.639710 0.171711 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3774(10) 0.4954(9) 0.1898(8) 0.069(4) Uani 1 1 d . U . . .
H32 H 0.411600 0.534095 0.197277 0.083 Uiso 1 1 calc R U . . .
C39 C 0.4090(12) 0.5034(9) 0.3493(9) 0.075(3) Uani 1 1 d . U . . .
C11 C 0.0892(12) 0.5199(9) 0.4306(9) 0.081(4) Uani 1 1 d . U . . .
H11 H 0.062457 0.569947 0.423220 0.097 Uiso 1 1 calc R U . . .
C67 C 0.5592(11) 0.7994(9) -0.0196(9) 0.073(4) Uani 1 1 d . U . . .
H67 H 0.571853 0.838450 -0.067020 0.088 Uiso 1 1 calc R U . . .
C43 C 1.2300(11) 0.6880(9) -0.0099(8) 0.070(3) Uani 1 1 d . U . . .
H43 H 1.294462 0.694986 -0.020712 0.083 Uiso 1 1 calc R U . . .
C76 C 0.7311(11) 0.3264(9) 0.3172(10) 0.082(4) Uani 1 1 d . U . . .
H76 H 0.716426 0.271075 0.334794 0.099 Uiso 1 1 calc R U . . .
C54 C 0.6033(11) 0.7055(9) 0.3969(9) 0.073(4) Uani 1 1 d . U . . .
H54 H 0.614468 0.675004 0.443669 0.087 Uiso 1 1 calc R U . . .
C30 C 0.2938(12) 0.4575(10) 0.1134(9) 0.084(4) Uani 1 1 d . U . . .
H30 H 0.268722 0.472678 0.070793 0.101 Uiso 1 1 calc R U . . .
C68 C 0.4745(11) 0.7815(9) 0.0187(10) 0.078(4) Uani 1 1 d . U . . .
H68 H 0.426962 0.809401 -0.003691 0.094 Uiso 1 1 calc R U . . .
C78 C 0.8059(10) 0.4394(9) 0.3253(8) 0.072(4) Uani 1 1 d . U . . .
H78 H 0.842960 0.460124 0.348315 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2974(10) 0.1325(8) 0.5876(8) 0.065(3) Uani 1 1 d . U . . .
C19 C 0.0637(12) 0.4298(11) 0.2475(8) 0.079(3) Uani 1 1 d . U . . .
C42 C 1.1871(11) 0.6365(9) -0.0309(8) 0.071(3) Uani 1 1 d . U . . .
H42 H 1.222428 0.608754 -0.058059 0.085 Uiso 1 1 calc R U . . .
C56 C 0.4948(10) 0.7743(9) 0.3235(10) 0.078(4) Uani 1 1 d . U . . .
H56 H 0.435387 0.793634 0.320428 0.093 Uiso 1 1 calc R U . . .
C59 C 0.6598(12) 0.9965(9) -0.0501(9) 0.084(5) Uani 1 1 d . U . . .
H59A H 0.654001 1.017365 -0.101110 0.127 Uiso 1 1 calc R U . . .
H59B H 0.700301 1.032198 -0.041477 0.127 Uiso 1 1 calc R U . . .
H59C H 0.599649 0.992599 -0.019245 0.127 Uiso 1 1 calc R U . . .
C77 C 0.7859(12) 0.3555(9) 0.3501(9) 0.083(4) Uani 1 1 d . U . . .
H77 H 0.810551 0.320177 0.389350 0.100 Uiso 1 1 calc R U . . .
C31 C 0.3447(11) 0.5129(10) 0.1278(9) 0.078(4) Uani 1 1 d . U . . .
H31 H 0.356465 0.564844 0.092287 0.093 Uiso 1 1 calc R U . . .
C36 C 0.5591(12) 0.4298(10) 0.4109(9) 0.081(4) Uani 1 1 d . U . . .
H36 H 0.608548 0.404874 0.432489 0.098 Uiso 1 1 calc R U . . .
C64 C 0.8407(11) 0.7980(10) -0.1257(9) 0.080(4) Uani 1 1 d . U . . .
H64 H 0.849020 0.743679 -0.119173 0.096 Uiso 1 1 calc R U . . .
C1 C 0.4385(13) 0.0781(10) 0.5541(10) 0.085(4) Uani 1 1 d . U . . .
H1 H 0.490662 0.077364 0.519184 0.102 Uiso 1 1 calc R U . . .
C38 C 0.4553(14) 0.5436(10) 0.3793(10) 0.087(4) Uani 1 1 d . U . . .
H38 H 0.437196 0.594397 0.379469 0.105 Uiso 1 1 calc R U . . .
C15 C 0.0010(12) 0.2906(13) 0.3129(11) 0.091(4) Uani 1 1 d . U . . .
H15 H -0.005429 0.242156 0.353350 0.110 Uiso 1 1 calc R U . . .
C75 C 0.6958(10) 0.3783(9) 0.2569(9) 0.077(4) Uani 1 1 d . U . . .
H75 H 0.659841 0.357722 0.233014 0.092 Uiso 1 1 calc R U . . .
C4 C 0.2870(12) 0.0778(8) 0.6600(8) 0.074(4) Uani 1 1 d . U . . .
H4 H 0.234395 0.078291 0.694708 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3059(11) 0.0132(8) 0.2922(9) 0.081(4) Uani 1 1 d . U . . .
H24 H 0.360571 0.017369 0.257966 0.097 Uiso 1 1 calc R U . . .
C55 C 0.5166(12) 0.7344(10) 0.3895(11) 0.084(4) Uani 1 1 d . U . . .
H55 H 0.471439 0.725838 0.431880 0.101 Uiso 1 1 calc R U . . .
C18 C 0.0165(14) 0.4360(15) 0.1933(10) 0.107(5) Uani 1 1 d . U . . .
H18 H 0.017190 0.484725 0.153822 0.129 Uiso 1 1 calc R U . . .
C37 C 0.5304(14) 0.5078(11) 0.4100(11) 0.098(5) Uani 1 1 d . U . . .
H37 H 0.563030 0.535443 0.430536 0.118 Uiso 1 1 calc R U . . .
C2 C 0.4278(15) 0.0238(11) 0.6248(10) 0.102(5) Uani 1 1 d . U . . .
H2 H 0.472364 -0.014856 0.636678 0.122 Uiso 1 1 calc R U . . .
C10 C 0.1526(13) 0.4893(10) 0.4836(10) 0.092(5) Uani 1 1 d . U . . .
H10 H 0.168680 0.522164 0.507425 0.111 Uiso 1 1 calc R U . . .
C61 C 0.8135(14) 0.9636(10) -0.1478(10) 0.095(5) Uani 1 1 d . U . . .
H61 H 0.805708 1.018194 -0.155144 0.114 Uiso 1 1 calc R U . . .
C21 C 0.1468(13) 0.0030(9) 0.3930(9) 0.088(5) Uani 1 1 d . U . . .
H21 H 0.093170 -0.001592 0.428454 0.106 Uiso 1 1 calc R U . . .
C63 C 0.8928(13) 0.8601(11) -0.1852(9) 0.093(5) Uani 1 1 d . U . . .
H63 H 0.939354 0.846197 -0.217326 0.112 Uiso 1 1 calc R U . . .
C58 C 0.4675(11) 0.8580(10) 0.1725(13) 0.107(6) Uani 1 1 d . U . . .
H58A H 0.471781 0.882704 0.119969 0.161 Uiso 1 1 calc R U . . .
H58B H 0.454753 0.898476 0.194508 0.161 Uiso 1 1 calc R U . . .
H58C H 0.418203 0.817004 0.192838 0.161 Uiso 1 1 calc R U . . .
C22 C 0.1732(14) -0.0635(9) 0.3725(11) 0.106(6) Uani 1 1 d . U . . .
H22 H 0.136072 -0.110950 0.391944 0.127 Uiso 1 1 calc R U . . .
C3 C 0.3530(15) 0.0239(11) 0.6799(10) 0.099(5) Uani 1 1 d . U . . .
H3 H 0.348660 -0.011709 0.728516 0.119 Uiso 1 1 calc R U . . .
C62 C 0.8788(14) 0.9383(11) -0.1979(10) 0.100(5) Uani 1 1 d . U . . .
H62 H 0.912327 0.977136 -0.240352 0.120 Uiso 1 1 calc R U . . .
C40 C 0.3046(14) 0.6122(9) 0.3162(10) 0.101(6) Uani 1 1 d . U . . .
H40A H 0.286199 0.612359 0.365486 0.151 Uiso 1 1 calc R U . . .
H40B H 0.253813 0.628558 0.290458 0.151 Uiso 1 1 calc R U . . .
H40C H 0.357006 0.649242 0.290388 0.151 Uiso 1 1 calc R U . . .
C17 C -0.0313(17) 0.3703(19) 0.1974(13) 0.132(7) Uani 1 1 d . U . . .
H17 H -0.059451 0.374467 0.157939 0.158 Uiso 1 1 calc R U . . .
C23 C 0.2518(13) -0.0578(10) 0.3251(12) 0.104(6) Uani 1 1 d . U . . .
H23 H 0.271324 -0.102934 0.313553 0.124 Uiso 1 1 calc R U . . .
C20 C 0.1225(14) 0.5653(12) 0.1931(10) 0.117(7) Uani 1 1 d . U . . .
H20C H 0.065689 0.590730 0.204294 0.175 Uiso 1 1 calc R U . . .
H20D H 0.127240 0.560266 0.145789 0.175 Uiso 1 1 calc R U . . .
H20E H 0.174407 0.597738 0.191977 0.175 Uiso 1 1 calc R U . . .
C16 C -0.0415(15) 0.2976(17) 0.2560(13) 0.118(6) Uani 1 1 d . U . . .
H16 H -0.076461 0.254391 0.256501 0.142 Uiso 1 1 calc R U . . .


_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
Pd3 Cl3 2.281(4) . ?
Pd3 N12 1.995(9) . ?
Pd3 N13 2.027(10) . ?
Pd3 N11 2.006(10) . ?
Pd4 Cl4 2.299(4) . ?
Pd4 N17 2.039(9) . ?
Pd4 N19 2.040(10) . ?
Pd4 N18 2.018(10) . ?
Pd1 Cl1 2.293(4) . ?
Pd1 N1 1.988(11) . ?
Pd1 N9 2.036(10) . ?
Pd1 N3 1.992(11) . ?
Pd2 Cl2 2.302(4) . ?
Pd2 N4 2.062(11) . ?
Pd2 N8 1.989(10) . ?
Pd2 N6 2.013(11) . ?
N17 C79 1.339(14) . ?
N17 C46 1.355(16) . ?
N12 C80 1.306(15) . ?
N12 C46 1.426(15) . ?
N13 C72 1.382(15) . ?
N13 C66 1.321(15) . ?
N4 C13 1.352(16) . ?
N4 C7 1.326(17) . ?
N11 C45 1.348(15) . ?
N11 C41 1.360(16) . ?
N16 C79 1.347(14) . ?
N16 C47 1.425(15) . ?
N16 C51 1.421(15) . ?
O4 C57 1.341(17) . ?
O4 C58 1.383(17) . ?
N8 C27 1.415(15) . ?
N8 C26 1.307(16) . ?
N19 C74 1.367(17) . ?
N19 C78 1.352(17) . ?
N18 C72 1.405(15) . ?
N18 C73 1.329(15) . ?
N10 C33 1.380(16) . ?
N10 C28 1.380(16) . ?
N10 C32 1.361(16) . ?
O3 C60 1.377(18) . ?
O3 C59 1.428(16) . ?
N1 C5 1.361(18) . ?
N1 C1 1.357(18) . ?
N14 C66 1.358(16) . ?
N14 C71 1.394(16) . ?
N14 C67 1.416(17) . ?
N9 C27 1.370(16) . ?
N9 C33 1.345(15) . ?
N3 C6 1.338(16) . ?
N3 C7 1.396(17) . ?
N5 C8 1.402(17) . ?
N5 C13 1.359(16) . ?
N5 C12 1.381(16) . ?
N15 H15A 0.8634 . ?
N15 H15B 0.8626 . ?
N15 C80 1.319(15) . ?
N6 C25 1.341(17) . ?
N6 C21 1.333(17) . ?
N20 H20A 0.8652 . ?
N20 H20B 0.8658 . ?
N20 C73 1.327(16) . ?
N7 H7A 0.8696 . ?
N7 H7B 0.8676 . ?
N7 C26 1.307(16) . ?
O1 C39 1.414(19) . ?
O1 C40 1.407(17) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C6 1.326(17) . ?
O2 C19 1.36(2) . ?
O2 C20 1.418(19) . ?
C79 C52 1.471(17) . ?
C80 C45 1.467(16) . ?
C72 C71 1.342(17) . ?
C27 C28 1.388(18) . ?
C47 C46 1.381(17) . ?
C47 C48 1.411(18) . ?
C66 C65 1.494(18) . ?
C8 C7 1.395(19) . ?
C8 C9 1.414(19) . ?
C33 C34 1.451(18) . ?
C13 C14 1.432(19) . ?
C45 C44 1.420(17) . ?
C34 C35 1.33(2) . ?
C34 C39 1.45(2) . ?
C65 C60 1.390(19) . ?
C65 C64 1.38(2) . ?
C49 H49 0.9300 . ?
C49 C48 1.336(19) . ?
C49 C50 1.386(19) . ?
C26 C25 1.482(18) . ?
C73 C74 1.436(18) . ?
C12 H12 0.9300 . ?
C12 C11 1.31(2) . ?
C57 C52 1.413(19) . ?
C57 C56 1.44(2) . ?
C28 C29 1.370(19) . ?
C69 H69 0.9300 . ?
C69 C70 1.35(2) . ?
C69 C68 1.41(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.35(2) . ?
C48 H48 0.9300 . ?
C14 C19 1.46(2) . ?
C14 C15 1.39(2) . ?
C6 C5 1.452(19) . ?
C53 H53 0.9300 . ?
C53 C52 1.407(19) . ?
C53 C54 1.37(2) . ?
C71 C70 1.428(18) . ?
C51 H51 0.9300 . ?
C51 C50 1.390(19) . ?
C60 C61 1.40(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.38(2) . ?
C50 H50 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.40(2) . ?
C25 C24 1.383(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.33(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.393(19) . ?
C74 C75 1.380(19) . ?
C70 H70 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.33(2) . ?
C39 C38 1.34(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.48(2) . ?
C67 H67 0.9300 . ?
C67 C68 1.31(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.34(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.34(2) . ?
C76 C75 1.40(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.37(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.39(2) . ?
C68 H68 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.41(2) . ?
C5 C4 1.390(19) . ?
C19 C18 1.35(2) . ?
C42 H42 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.33(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C77 H77 0.9300 . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.43(2) . ?
C64 H64 0.9300 . ?
C64 C63 1.40(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.36(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(3) . ?
C75 H75 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.35(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.38(2) . ?
C55 H55 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.34(3) . ?
C37 H37 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.39(3) . ?
C10 H10 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.42(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.40(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.33(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.32(2) . ?
C3 H3 0.9300 . ?
C62 H62 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.38(3) . ?
C23 H23 0.9300 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C16 H16 0.9300 . ?

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
N12 Pd3 Cl3 173.1(3) . . ?
N12 Pd3 N13 95.0(4) . . ?
N12 Pd3 N11 79.6(4) . . ?
N13 Pd3 Cl3 89.6(3) . . ?
N11 Pd3 Cl3 96.4(3) . . ?
N11 Pd3 N13 171.6(4) . . ?
N17 Pd4 Cl4 91.0(3) . . ?
N17 Pd4 N19 172.2(4) . . ?
N19 Pd4 Cl4 96.2(3) . . ?
N18 Pd4 Cl4 173.9(3) . . ?
N18 Pd4 N17 94.1(4) . . ?
N18 Pd4 N19 78.9(4) . . ?
N1 Pd1 Cl1 95.9(4) . . ?
N1 Pd1 N9 174.9(4) . . ?
N1 Pd1 N3 80.4(5) . . ?
N9 Pd1 Cl1 89.0(3) . . ?
N3 Pd1 Cl1 175.2(3) . . ?
N3 Pd1 N9 94.6(4) . . ?
N4 Pd2 Cl2 89.0(3) . . ?
N8 Pd2 Cl2 176.0(3) . . ?
N8 Pd2 N4 94.2(4) . . ?
N8 Pd2 N6 78.9(4) . . ?
N6 Pd2 Cl2 97.8(3) . . ?
N6 Pd2 N4 172.9(4) . . ?
C79 N17 Pd4 127.9(8) . . ?
C79 N17 C46 106.9(10) . . ?
C46 N17 Pd4 125.0(8) . . ?
C80 N12 Pd3 118.1(8) . . ?
C80 N12 C46 120.9(10) . . ?
C46 N12 Pd3 120.7(7) . . ?
C72 N13 Pd3 125.8(8) . . ?
C66 N13 Pd3 127.4(9) . . ?
C66 N13 C72 106.8(10) . . ?
C13 N4 Pd2 128.9(9) . . ?
C7 N4 Pd2 119.5(9) . . ?
C7 N4 C13 111.5(11) . . ?
C45 N11 Pd3 113.1(8) . . ?
C45 N11 C41 117.0(11) . . ?
C41 N11 Pd3 129.1(9) . . ?
C79 N16 C47 108.3(10) . . ?
C79 N16 C51 130.5(11) . . ?
C51 N16 C47 121.1(10) . . ?
C57 O4 C58 120.9(14) . . ?
C27 N8 Pd2 120.0(8) . . ?
C26 N8 Pd2 117.7(8) . . ?
C26 N8 C27 121.8(11) . . ?
C74 N19 Pd4 114.3(9) . . ?
C78 N19 Pd4 123.9(10) . . ?
C78 N19 C74 121.8(12) . . ?
C72 N18 Pd4 122.6(8) . . ?
C73 N18 Pd4 116.7(9) . . ?
C73 N18 C72 120.2(11) . . ?
C28 N10 C33 109.4(10) . . ?
C32 N10 C33 129.9(12) . . ?
C32 N10 C28 120.3(12) . . ?
C60 O3 C59 118.5(12) . . ?
C5 N1 Pd1 115.1(9) . . ?
C1 N1 Pd1 126.6(11) . . ?
C1 N1 C5 118.3(13) . . ?
C66 N14 C71 108.4(10) . . ?
C66 N14 C67 131.4(12) . . ?
C71 N14 C67 120.0(12) . . ?
C27 N9 Pd1 120.8(8) . . ?
C33 N9 Pd1 131.5(9) . . ?
C33 N9 C27 107.6(11) . . ?
C6 N3 Pd1 115.7(9) . . ?
C6 N3 C7 121.2(12) . . ?
C7 N3 Pd1 123.0(9) . . ?
C13 N5 C8 110.1(11) . . ?
C13 N5 C12 130.6(12) . . ?
C12 N5 C8 119.3(12) . . ?
H15A N15 H15B 109.0 . . ?
C80 N15 H15A 111.3 . . ?
C80 N15 H15B 108.7 . . ?
C25 N6 Pd2 116.0(8) . . ?
C21 N6 Pd2 126.0(11) . . ?
C21 N6 C25 118.1(13) . . ?
H20A N20 H20B 108.5 . . ?
C73 N20 H20A 111.3 . . ?
C73 N20 H20B 107.5 . . ?
H7A N7 H7B 108.4 . . ?
C26 N7 H7A 111.3 . . ?
C26 N7 H7B 107.8 . . ?
C40 O1 C39 116.6(13) . . ?
H2A N2 H2B 120.0 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
C19 O2 C20 116.2(15) . . ?
N17 C79 N16 110.2(10) . . ?
N17 C79 C52 127.2(11) . . ?
N16 C79 C52 122.3(10) . . ?
N12 C80 N15 125.9(11) . . ?
N12 C80 C45 111.8(11) . . ?
N15 C80 C45 122.3(11) . . ?
N13 C72 N18 119.6(10) . . ?
C71 C72 N13 110.4(11) . . ?
C71 C72 N18 130.0(12) . . ?
N9 C27 N8 119.9(11) . . ?
N9 C27 C28 110.1(11) . . ?
C28 C27 N8 129.8(12) . . ?
C46 C47 N16 103.2(10) . . ?
C46 C47 C48 135.8(12) . . ?
C48 C47 N16 120.9(11) . . ?
N13 C66 N14 109.4(11) . . ?
N13 C66 C65 125.8(11) . . ?
N14 C66 C65 124.3(11) . . ?
N5 C8 C9 120.5(12) . . ?
C7 C8 N5 104.2(12) . . ?
C7 C8 C9 135.2(13) . . ?
N10 C33 C34 127.6(11) . . ?
N9 C33 N10 108.3(11) . . ?
N9 C33 C34 124.1(12) . . ?
N4 C13 N5 105.7(11) . . ?
N4 C13 C14 126.0(13) . . ?
N5 C13 C14 128.3(12) . . ?
N17 C46 N12 122.5(10) . . ?
N17 C46 C47 111.3(10) . . ?
C47 C46 N12 126.0(12) . . ?
N11 C45 C80 116.3(11) . . ?
N11 C45 C44 121.2(11) . . ?
C44 C45 C80 122.5(11) . . ?
C35 C34 C33 122.5(13) . . ?
C35 C34 C39 116.2(14) . . ?
C39 C34 C33 121.2(14) . . ?
C60 C65 C66 118.7(13) . . ?
C64 C65 C66 118.6(12) . . ?
C64 C65 C60 122.6(14) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.7(13) . . ?
C50 C49 H49 119.2 . . ?
N8 C26 N7 124.7(12) . . ?
N8 C26 C25 114.1(12) . . ?
N7 C26 C25 120.8(12) . . ?
N18 C73 C74 114.9(12) . . ?
N20 C73 N18 123.3(12) . . ?
N20 C73 C74 121.9(12) . . ?
N5 C12 H12 118.8 . . ?
C11 C12 N5 122.3(15) . . ?
C11 C12 H12 118.8 . . ?
O4 C57 C52 116.1(13) . . ?
O4 C57 C56 126.6(13) . . ?
C52 C57 C56 117.2(14) . . ?
N10 C28 C27 104.7(12) . . ?
C29 C28 N10 120.7(12) . . ?
C29 C28 C27 134.6(13) . . ?
C70 C69 H69 120.3 . . ?
C70 C69 C68 119.4(14) . . ?
C68 C69 H69 120.3 . . ?
N11 C41 H41 118.4 . . ?
C42 C41 N11 123.3(13) . . ?
C42 C41 H41 118.4 . . ?
C47 C48 H48 121.2 . . ?
C49 C48 C47 117.6(13) . . ?
C49 C48 H48 121.2 . . ?
C13 C14 C19 119.9(15) . . ?
C15 C14 C13 121.7(15) . . ?
C15 C14 C19 118.3(15) . . ?
N3 C6 C5 114.6(13) . . ?
N2 C6 N3 122.8(12) . . ?
N2 C6 C5 122.6(12) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C54 C53 C52 118.7(15) . . ?
N14 C71 C70 121.0(12) . . ?
C72 C71 N14 105.1(11) . . ?
C72 C71 C70 134.0(13) . . ?
C57 C52 C79 119.8(13) . . ?
C53 C52 C79 119.9(12) . . ?
C53 C52 C57 120.3(13) . . ?
N4 C7 N3 121.1(12) . . ?
N4 C7 C8 108.4(12) . . ?
C8 C7 N3 129.7(13) . . ?
N16 C51 H51 123.1 . . ?
C50 C51 N16 113.7(13) . . ?
C50 C51 H51 123.1 . . ?
O3 C60 C65 116.9(13) . . ?
O3 C60 C61 123.2(14) . . ?
C65 C60 C61 119.8(16) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(14) . . ?
C30 C29 H29 120.6 . . ?
C49 C50 C51 125.0(13) . . ?
C49 C50 H50 117.5 . . ?
C51 C50 H50 117.5 . . ?
C34 C35 H35 117.6 . . ?
C34 C35 C36 124.9(15) . . ?
C36 C35 H35 117.6 . . ?
N6 C25 C26 113.2(12) . . ?
N6 C25 C24 123.2(12) . . ?
C24 C25 C26 123.6(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(15) . . ?
C10 C9 H9 121.1 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.4(13) . . ?
C43 C44 H44 120.3 . . ?
N19 C74 C73 115.2(12) . . ?
N19 C74 C75 119.4(13) . . ?
C75 C74 C73 125.4(14) . . ?
C69 C70 C71 117.1(14) . . ?
C69 C70 H70 121.4 . . ?
C71 C70 H70 121.4 . . ?
N10 C32 H32 120.7 . . ?
C31 C32 N10 118.6(14) . . ?
C31 C32 H32 120.7 . . ?
O1 C39 C34 114.7(13) . . ?
C38 C39 O1 122.7(14) . . ?
C38 C39 C34 122.6(16) . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.1(14) . . ?
C10 C11 H11 120.9 . . ?
N14 C67 H67 121.8 . . ?
C68 C67 N14 116.3(15) . . ?
C68 C67 H67 121.8 . . ?
C44 C43 H43 121.1 . . ?
C42 C43 C44 117.8(14) . . ?
C42 C43 H43 121.1 . . ?
C77 C76 H76 119.7 . . ?
C77 C76 C75 120.7(15) . . ?
C75 C76 H76 119.7 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(16) . . ?
C55 C54 H54 119.5 . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.0(15) . . ?
C31 C30 H30 121.0 . . ?
C69 C68 H68 117.0 . . ?
C67 C68 C69 125.9(15) . . ?
C67 C68 H68 117.0 . . ?
N19 C78 H78 120.5 . . ?
N19 C78 C77 119.0(15) . . ?
C77 C78 H78 120.5 . . ?
N1 C5 C6 114.2(12) . . ?
N1 C5 C4 122.0(13) . . ?
C4 C5 C6 123.8(14) . . ?
O2 C19 C14 114.5(14) . . ?
C18 C19 O2 126.5(18) . . ?
C18 C19 C14 119.0(19) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(14) . . ?
C43 C42 H42 119.3 . . ?
C57 C56 H56 120.1 . . ?
C55 C56 C57 119.8(15) . . ?
C55 C56 H56 120.1 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C76 C77 C78 119.9(15) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C32 C31 C30 123.3(15) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C35 C36 H36 122.1 . . ?
C35 C36 C37 115.7(16) . . ?
C37 C36 H36 122.1 . . ?
C65 C64 H64 121.8 . . ?
C65 C64 C63 116.4(15) . . ?
C63 C64 H64 121.8 . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.7(17) . . ?
C2 C1 H1 120.1 . . ?
C39 C38 H38 120.7 . . ?
C39 C38 C37 118.7(16) . . ?
C37 C38 H38 120.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.5 . . ?
C74 C75 C76 119.2(16) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(17) . . ?
C3 C4 H4 120.0 . . ?
C25 C24 H24 121.9 . . ?
C23 C24 C25 116.3(16) . . ?
C23 C24 H24 121.9 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(17) . . ?
C56 C55 H55 118.9 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18 120.6 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(16) . . ?
C38 C37 H37 119.1 . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.7(16) . . ?
C3 C2 H2 118.7 . . ?
C9 C10 C11 121.7(16) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C60 C61 H61 121.6 . . ?
C60 C61 C62 116.9(16) . . ?
C62 C61 H61 121.6 . . ?
N6 C21 H21 119.2 . . ?
N6 C21 C22 121.5(16) . . ?
C22 C21 H21 119.2 . . ?
C64 C63 H63 118.6 . . ?
C62 C63 C64 122.9(18) . . ?
C62 C63 H63 118.6 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(15) . . ?
C23 C22 H22 120.6 . . ?
C4 C3 C2 117.2(16) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(17) . . ?
C63 C62 H62 119.4 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C17 H17 117.7 . . ?
C18 C17 C16 125(2) . . ?
C16 C17 H17 117.7 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.1(18) . . ?
C22 C23 H23 119.0 . . ?
O2 C20 H20C 109.5 . . ?
O2 C20 H20D 109.5 . . ?
O2 C20 H20E 109.5 . . ?
H20C C20 H20D 109.5 . . ?
H20C C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C15 C16 C17 118(2) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?

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
Pd3 N12 C80 N15 -175.4(9) . . . . ?
Pd3 N12 C80 C45 4.7(13) . . . . ?
Pd3 N12 C46 N17 61.7(14) . . . . ?
Pd3 N12 C46 C47 -112.3(12) . . . . ?
Pd3 N13 C72 N18 0.8(15) . . . . ?
Pd3 N13 C72 C71 179.8(8) . . . . ?
Pd3 N13 C66 N14 -179.9(8) . . . . ?
Pd3 N13 C66 C65 -7.8(18) . . . . ?
Pd3 N11 C45 C80 11.6(13) . . . . ?
Pd3 N11 C45 C44 -169.1(9) . . . . ?
Pd3 N11 C41 C42 165.6(11) . . . . ?
Pd4 N17 C79 N16 -174.4(7) . . . . ?
Pd4 N17 C79 C52 10.8(17) . . . . ?
Pd4 N17 C46 N12 -0.2(16) . . . . ?
Pd4 N17 C46 C47 174.6(8) . . . . ?
Pd4 N19 C74 C73 2.9(16) . . . . ?
Pd4 N19 C74 C75 -178.9(11) . . . . ?
Pd4 N19 C78 C77 178.1(11) . . . . ?
Pd4 N18 C72 N13 62.5(13) . . . . ?
Pd4 N18 C72 C71 -116.2(13) . . . . ?
Pd4 N18 C73 N20 -178.1(11) . . . . ?
Pd4 N18 C73 C74 2.1(16) . . . . ?
Pd1 N1 C5 C6 1.8(15) . . . . ?
Pd1 N1 C5 C4 -179.0(11) . . . . ?
Pd1 N1 C1 C2 179.8(13) . . . . ?
Pd1 N9 C27 N8 1.3(16) . . . . ?
Pd1 N9 C27 C28 176.3(8) . . . . ?
Pd1 N9 C33 N10 -175.9(8) . . . . ?
Pd1 N9 C33 C34 5(2) . . . . ?
Pd1 N3 C6 N2 -178.7(10) . . . . ?
Pd1 N3 C6 C5 -1.6(15) . . . . ?
Pd1 N3 C7 N4 62.8(15) . . . . ?
Pd1 N3 C7 C8 -106.2(15) . . . . ?
Pd2 N4 C13 N5 175.8(8) . . . . ?
Pd2 N4 C13 C14 -2.9(19) . . . . ?
Pd2 N4 C7 N3 10.5(16) . . . . ?
Pd2 N4 C7 C8 -178.4(8) . . . . ?
Pd2 N8 C27 N9 69.4(14) . . . . ?
Pd2 N8 C27 C28 -104.5(14) . . . . ?
Pd2 N8 C26 N7 -172.3(11) . . . . ?
Pd2 N8 C26 C25 0.9(16) . . . . ?
Pd2 N6 C25 C26 -4.1(16) . . . . ?
Pd2 N6 C25 C24 178.2(13) . . . . ?
Pd2 N6 C21 C22 179.5(14) . . . . ?
N17 C79 C52 C57 -128.1(13) . . . . ?
N17 C79 C52 C53 49.5(18) . . . . ?
N12 C80 C45 N11 -10.8(15) . . . . ?
N12 C80 C45 C44 169.9(11) . . . . ?
N13 C72 C71 N14 0.5(14) . . . . ?
N13 C72 C71 C70 -178.6(14) . . . . ?
N13 C66 C65 C60 -121.7(14) . . . . ?
N13 C66 C65 C64 54.8(19) . . . . ?
N4 C13 C14 C19 -134.3(15) . . . . ?
N4 C13 C14 C15 41(2) . . . . ?
N11 C45 C44 C43 -0.1(19) . . . . ?
N11 C41 C42 C43 3(2) . . . . ?
N16 C79 C52 C57 57.5(16) . . . . ?
N16 C79 C52 C53 -124.8(13) . . . . ?
N16 C47 C46 N17 0.7(13) . . . . ?
N16 C47 C46 N12 175.3(11) . . . . ?
N16 C47 C48 C49 1(2) . . . . ?
N16 C51 C50 C49 -1(2) . . . . ?
O4 C57 C52 C79 3.5(16) . . . . ?
O4 C57 C52 C53 -174.2(11) . . . . ?
O4 C57 C56 C55 176.9(14) . . . . ?
N8 C27 C28 N10 174.4(12) . . . . ?
N8 C27 C28 C29 -6(3) . . . . ?
N8 C26 C25 N6 2.1(19) . . . . ?
N8 C26 C25 C24 179.9(15) . . . . ?
N19 C74 C75 C76 2(2) . . . . ?
N19 C78 C77 C76 -1(2) . . . . ?
N18 C72 C71 N14 179.3(12) . . . . ?
N18 C72 C71 C70 0(3) . . . . ?
N18 C73 C74 N19 -3.3(19) . . . . ?
N18 C73 C74 C75 178.6(14) . . . . ?
N10 C33 C34 C35 -136.6(15) . . . . ?
N10 C33 C34 C39 46(2) . . . . ?
N10 C28 C29 C30 2(2) . . . . ?
N10 C32 C31 C30 0(3) . . . . ?
O3 C60 C61 C62 178.1(15) . . . . ?
N1 C5 C4 C3 1(2) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
N14 C66 C65 C60 49.3(19) . . . . ?
N14 C66 C65 C64 -134.3(14) . . . . ?
N14 C71 C70 C69 3(2) . . . . ?
N14 C67 C68 C69 0(2) . . . . ?
N9 C27 C28 N10 0.0(14) . . . . ?
N9 C27 C28 C29 179.7(15) . . . . ?
N9 C33 C34 C35 42(2) . . . . ?
N9 C33 C34 C39 -135.5(14) . . . . ?
N3 C6 C5 N1 -0.2(18) . . . . ?
N3 C6 C5 C4 -179.4(13) . . . . ?
N5 C8 C7 N4 2.9(14) . . . . ?
N5 C8 C7 N3 172.9(13) . . . . ?
N5 C8 C9 C10 -3(2) . . . . ?
N5 C13 C14 C19 47(2) . . . . ?
N5 C13 C14 C15 -137.2(16) . . . . ?
N5 C12 C11 C10 -1(2) . . . . ?
N15 C80 C45 N11 169.3(11) . . . . ?
N15 C80 C45 C44 -10.1(18) . . . . ?
N6 C25 C24 C23 1(3) . . . . ?
N6 C21 C22 C23 3(3) . . . . ?
N20 C73 C74 N19 176.9(13) . . . . ?
N20 C73 C74 C75 -1(2) . . . . ?
N7 C26 C25 N6 175.6(13) . . . . ?
N7 C26 C25 C24 -7(2) . . . . ?
O1 C39 C38 C37 177.3(16) . . . . ?
N2 C6 C5 N1 176.9(12) . . . . ?
N2 C6 C5 C4 -2(2) . . . . ?
O2 C19 C18 C17 173.0(18) . . . . ?
C79 N17 C46 N12 -176.1(10) . . . . ?
C79 N17 C46 C47 -1.2(13) . . . . ?
C79 N16 C47 C46 0.2(13) . . . . ?
C79 N16 C47 C48 -178.7(12) . . . . ?
C79 N16 C51 C50 178.2(12) . . . . ?
C80 N12 C46 N17 -111.9(13) . . . . ?
C80 N12 C46 C47 74.1(16) . . . . ?
C80 C45 C44 C43 179.2(12) . . . . ?
C72 N13 C66 N14 0.5(13) . . . . ?
C72 N13 C66 C65 172.6(12) . . . . ?
C72 N18 C73 N20 -6(2) . . . . ?
C72 N18 C73 C74 174.3(12) . . . . ?
C72 C71 C70 C69 -177.5(15) . . . . ?
C27 N8 C26 N7 -1(2) . . . . ?
C27 N8 C26 C25 172.2(12) . . . . ?
C27 N9 C33 N10 -0.5(14) . . . . ?
C27 N9 C33 C34 -179.3(13) . . . . ?
C27 C28 C29 C30 -177.6(16) . . . . ?
C47 N16 C79 N17 -0.9(13) . . . . ?
C47 N16 C79 C52 174.2(11) . . . . ?
C47 N16 C51 C50 2.1(17) . . . . ?
C66 N13 C72 N18 -179.5(10) . . . . ?
C66 N13 C72 C71 -0.6(14) . . . . ?
C66 N14 C71 C72 -0.2(14) . . . . ?
C66 N14 C71 C70 179.1(12) . . . . ?
C66 N14 C67 C68 177.5(14) . . . . ?
C66 C65 C60 O3 -1.1(19) . . . . ?
C66 C65 C60 C61 176.2(14) . . . . ?
C66 C65 C64 C63 -175.1(14) . . . . ?
C8 N5 C13 N4 3.0(14) . . . . ?
C8 N5 C13 C14 -178.3(13) . . . . ?
C8 N5 C12 C11 3(2) . . . . ?
C8 C9 C10 C11 6(3) . . . . ?
C33 N10 C28 C27 -0.4(14) . . . . ?
C33 N10 C28 C29 179.9(13) . . . . ?
C33 N10 C32 C31 177.7(14) . . . . ?
C33 N9 C27 N8 -174.7(11) . . . . ?
C33 N9 C27 C28 0.3(15) . . . . ?
C33 C34 C35 C36 178.7(13) . . . . ?
C33 C34 C39 O1 2(2) . . . . ?
C33 C34 C39 C38 -177.4(14) . . . . ?
C13 N4 C7 N3 -172.3(11) . . . . ?
C13 N4 C7 C8 -1.2(15) . . . . ?
C13 N5 C8 C7 -3.7(14) . . . . ?
C13 N5 C8 C9 179.5(12) . . . . ?
C13 N5 C12 C11 -177.5(14) . . . . ?
C13 C14 C19 O2 1(2) . . . . ?
C13 C14 C19 C18 179.6(15) . . . . ?
C13 C14 C15 C16 -176.3(16) . . . . ?
C46 N17 C79 N16 1.3(13) . . . . ?
C46 N17 C79 C52 -173.6(12) . . . . ?
C46 N12 C80 N15 -1.6(18) . . . . ?
C46 N12 C80 C45 178.5(10) . . . . ?
C46 C47 C48 C49 -177.9(15) . . . . ?
C45 N11 C41 C42 -3(2) . . . . ?
C45 C44 C43 C42 0(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C34 C39 C38 C37 -3(3) . . . . ?
C65 C60 C61 C62 1(2) . . . . ?
C65 C64 C63 C62 -4(3) . . . . ?
C26 N8 C27 N9 -101.7(15) . . . . ?
C26 N8 C27 C28 84.4(19) . . . . ?
C26 C25 C24 C23 -176.2(17) . . . . ?
C73 N18 C72 N13 -109.2(14) . . . . ?
C73 N18 C72 C71 72.1(18) . . . . ?
C73 C74 C75 C76 -179.9(15) . . . . ?
C12 N5 C8 C7 175.8(11) . . . . ?
C12 N5 C8 C9 -1.1(18) . . . . ?
C12 N5 C13 N4 -176.4(12) . . . . ?
C12 N5 C13 C14 2(2) . . . . ?
C12 C11 C10 C9 -4(3) . . . . ?
C57 C56 C55 C54 1(2) . . . . ?
C28 N10 C33 N9 0.6(14) . . . . ?
C28 N10 C33 C34 179.3(13) . . . . ?
C28 N10 C32 C31 6(2) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C41 N11 C45 C80 -178.0(11) . . . . ?
C41 N11 C45 C44 1.4(17) . . . . ?
C48 C47 C46 N17 179.2(14) . . . . ?
C48 C47 C46 N12 -6(2) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C14 C19 C18 C17 -6(3) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C6 N3 C7 N4 -112.2(14) . . . . ?
C6 N3 C7 C8 78.9(18) . . . . ?
C6 C5 C4 C3 179.7(15) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C71 N14 C66 N13 -0.2(14) . . . . ?
C71 N14 C66 C65 -172.4(12) . . . . ?
C71 N14 C67 C68 4(2) . . . . ?
C52 C57 C56 C55 -7(2) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C7 N4 C13 N5 -1.1(14) . . . . ?
C7 N4 C13 C14 -179.8(12) . . . . ?
C7 N3 C6 N2 -3(2) . . . . ?
C7 N3 C6 C5 173.7(12) . . . . ?
C7 C8 C9 C10 -179.0(16) . . . . ?
C51 N16 C79 N17 -177.4(11) . . . . ?
C51 N16 C79 C52 -2.2(19) . . . . ?
C51 N16 C47 C46 177.1(10) . . . . ?
C51 N16 C47 C48 -1.8(18) . . . . ?
C60 C65 C64 C63 1(2) . . . . ?
C60 C61 C62 C63 -3(3) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C50 C49 C48 C47 0(2) . . . . ?
C35 C34 C39 O1 -175.2(13) . . . . ?
C35 C34 C39 C38 5(2) . . . . ?
C35 C36 C37 C38 2(3) . . . . ?
C25 N6 C21 C22 -1(3) . . . . ?
C25 C24 C23 C22 1(3) . . . . ?
C9 C8 C7 N4 179.1(15) . . . . ?
C9 C8 C7 N3 -11(3) . . . . ?
C44 C43 C42 C41 -2(2) . . . . ?
C74 N19 C78 C77 1(2) . . . . ?
C70 C69 C68 C67 -3(2) . . . . ?
C32 N10 C33 N9 -172.2(12) . . . . ?
C32 N10 C33 C34 7(2) . . . . ?
C32 N10 C28 C27 173.2(12) . . . . ?
C32 N10 C28 C29 -6.6(19) . . . . ?
C39 C34 C35 C36 -4(2) . . . . ?
C39 C38 C37 C36 0(3) . . . . ?
C67 N14 C66 N13 -174.0(12) . . . . ?
C67 N14 C66 C65 14(2) . . . . ?
C67 N14 C71 C72 174.5(12) . . . . ?
C67 N14 C71 C70 -6.2(18) . . . . ?
C54 C53 C52 C79 177.1(12) . . . . ?
C54 C53 C52 C57 -5.2(19) . . . . ?
C68 C69 C70 C71 1(2) . . . . ?
C78 N19 C74 C73 -179.4(12) . . . . ?
C78 N19 C74 C75 -1(2) . . . . ?
C5 N1 C1 C2 0(2) . . . . ?
C5 C4 C3 C2 -3(3) . . . . ?
C19 C14 C15 C16 -1(2) . . . . ?
C19 C18 C17 C16 5(4) . . . . ?
C56 C57 C52 C79 -172.7(11) . . . . ?
C56 C57 C52 C53 9.7(17) . . . . ?
C59 O3 C60 C65 -161.4(13) . . . . ?
C59 O3 C60 C61 21(2) . . . . ?
C77 C76 C75 C74 -2(2) . . . . ?
C64 C65 C60 O3 -177.4(14) . . . . ?
C64 C65 C60 C61 0(2) . . . . ?
C64 C63 C62 C61 5(3) . . . . ?
C1 N1 C5 C6 -178.4(13) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C15 C14 C19 O2 -174.9(14) . . . . ?
C15 C14 C19 C18 4(2) . . . . ?
C75 C76 C77 C78 2(3) . . . . ?
C18 C17 C16 C15 -1(4) . . . . ?
C21 N6 C25 C26 176.2(14) . . . . ?
C21 N6 C25 C24 -2(2) . . . . ?
C21 C22 C23 C24 -4(3) . . . . ?
C58 O4 C57 C52 -170.3(12) . . . . ?
C58 O4 C57 C56 5(2) . . . . ?
C40 O1 C39 C34 -174.0(13) . . . . ?
C40 O1 C39 C38 6(2) . . . . ?
C20 O2 C19 C14 -170.0(14) . . . . ?
C20 O2 C19 C18 11(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 315 electrons were 
found in a volume of 1212Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.75[C3H7NO] per Formula Unit 
which account for 300 electrons 
per unit cell.
;
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 -0.007 0.007 0.493 1212.4 314.9 '7.5 dmf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2496023'
loop_
_audit_author_name
_audit_author_address
'Amlan Ranjan Rayasingh'
;indian institute of technology guwahati
India
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2413Pd
_chemical_formula_moiety         'C38 H28 Cl4 N10 Pd2, 2.5[C3H7NO]'
_chemical_formula_sum            'C45.50 H45.50 Cl4 N12.50 O2.50 Pd2'
_chemical_formula_weight         1162.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   12.611(3)
_cell_length_b                   13.376(3)
_cell_length_c                   14.162(3)
_cell_angle_alpha                71.220(5)
_cell_angle_beta                 80.398(5)
_cell_angle_gamma                78.127(5)
_cell_volume                     2200.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9073
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63247
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.975
_diffrn_reflns_theta_min         1.528
_diffrn_ambient_temperature      299.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray Tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9626
_reflns_number_total             11528
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+2.9210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 C26-N7 \\sim C26-N7A
 with sigma of 0.02
 C6-N2 \\sim C6-N2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N7) = Uanis(N7A)
Uanis(N2) = Uanis(N2A) = Uanis(N7A) = Uanis(N7)
4. Others
 Sof(N7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(N7)=Sof(H7A)=Sof(H7B)=FVAR(1)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(2)
 Sof(N2)=Sof(H2A)=Sof(H2B)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C9(H9), C12(H12), C31(H31), C10(H10), C11(H11), C20(H20), C37(H37),
 C1(H1), C29(H29), C16(H16), C4(H4), C2(H2), C19(H19), C23(H23), C3(H3),
 C35(H35), C28(H28), C18(H18), C21(H21), C30(H30), C36(H36), C17(H17), C22(H22)
5.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N7(H7A,H7B), N7A(H7AA,H7AB), N2A(H2AA,H2AB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.24929(2) 0.13584(2) 0.34973(2) 0.02913(6) Uani 1 1 d . . . . .
Pd2 Pd 0.22263(2) 0.39750(2) 0.18088(2) 0.03303(7) Uani 1 1 d . . . . .
Cl1 Cl 0.38446(6) 0.01197(7) 0.29990(7) 0.04588(19) Uani 1 1 d . . . . .
Cl3 Cl 0.36277(7) 0.29667(7) 0.61675(7) 0.0495(2) Uani 1 1 d . . . . .
Cl4 Cl 0.40378(8) 0.52468(8) 0.42099(8) 0.0555(2) Uani 1 1 d . . . . .
Cl2 Cl 0.04584(7) 0.47872(10) 0.15016(8) 0.0647(3) Uani 1 1 d . . . . .
N9 N 0.36511(18) 0.21212(18) 0.36729(18) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.18606(18) 0.40798(19) 0.32285(18) 0.0302(5) Uani 1 1 d . . . . .
N3 N 0.12459(19) 0.2380(2) 0.3891(2) 0.0336(5) Uani 1 1 d . . . . .
N10 N 0.50349(18) 0.23855(19) 0.42562(18) 0.0312(5) Uani 1 1 d . . . . .
N5 N 0.16028(18) 0.46435(18) 0.45541(18) 0.0295(5) Uani 1 1 d . . . . .
N8 N 0.37763(19) 0.3236(2) 0.19778(18) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.1256(2) 0.0641(2) 0.3449(2) 0.0366(5) Uani 1 1 d . . . . .
N6 N 0.2723(2) 0.3902(2) 0.04000(19) 0.0402(6) Uani 1 1 d . . . . .
C32 C 0.4144(2) 0.1887(2) 0.4502(2) 0.0295(5) Uani 1 1 d . . . . .
C7 C 0.1401(2) 0.3329(2) 0.4009(2) 0.0309(6) Uani 1 1 d . . . . .
C27 C 0.4191(2) 0.2806(2) 0.2898(2) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.1987(2) 0.4872(2) 0.3563(2) 0.0306(5) Uani 1 1 d . . . . .
C33 C 0.3791(2) 0.1235(2) 0.5510(2) 0.0322(6) Uani 1 1 d . . . . .
C8 C 0.1243(2) 0.3657(2) 0.4856(2) 0.0308(5) Uani 1 1 d . . . . .
C25 C 0.5080(2) 0.2979(2) 0.3243(2) 0.0334(6) Uani 1 1 d . . . . .
C6 C 0.0246(2) 0.2109(3) 0.4039(3) 0.0385(7) Uani 1 1 d D . . . .
C24 C 0.3797(3) 0.3570(3) 0.0231(2) 0.0428(7) Uani 1 1 d . . . . .
C14 C 0.2429(2) 0.5856(2) 0.2983(2) 0.0360(6) Uani 1 1 d . . . . .
C38 C 0.3674(2) 0.0164(2) 0.5686(2) 0.0370(6) Uani 1 1 d . . . . .
H38 H 0.381114 -0.012539 0.515331 0.044 Uiso 1 1 calc R U . . .
C9 C 0.0837(3) 0.3239(3) 0.5871(2) 0.0383(6) Uani 1 1 d . . . . .
H9 H 0.061723 0.257101 0.609324 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0274(2) 0.1104(3) 0.3771(3) 0.0390(7) Uani 1 1 d . . . . .
C26 C 0.4423(3) 0.3188(3) 0.1134(2) 0.0436(7) Uani 1 1 d D . . . .
C15 C 0.3314(3) 0.6137(3) 0.3256(2) 0.0389(7) Uani 1 1 d . . . . .
C12 C 0.1473(2) 0.5255(2) 0.5207(2) 0.0353(6) Uani 1 1 d . . . . .
H12 H 0.166480 0.593456 0.498622 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5863(2) 0.2292(3) 0.4834(3) 0.0384(7) Uani 1 1 d . . . . .
H31 H 0.583123 0.188125 0.550390 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3547(2) 0.1639(3) 0.6329(2) 0.0386(6) Uani 1 1 d . . . . .
C10 C 0.0767(3) 0.3811(3) 0.6520(2) 0.0422(7) Uani 1 1 d . . . . .
H10 H 0.052469 0.352732 0.719326 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1065(3) 0.4846(3) 0.6164(2) 0.0402(7) Uani 1 1 d . . . . .
H11 H 0.097581 0.525120 0.660466 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2102(3) 0.4186(3) -0.0357(3) 0.0526(9) Uani 1 1 d . . . . .
H20 H 0.136054 0.442990 -0.024571 0.063 Uiso 1 1 calc R U . . .
C37 C 0.3362(3) -0.0459(3) 0.6627(3) 0.0473(8) Uani 1 1 d . . . . .
H37 H 0.329368 -0.116605 0.672895 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1342(3) -0.0239(3) 0.3171(3) 0.0534(9) Uani 1 1 d . . . . .
H1 H 0.202487 -0.056019 0.295426 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5970(3) 0.3534(3) 0.2814(3) 0.0464(8) Uani 1 1 d . . . . .
H29 H 0.600854 0.395553 0.214676 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3655(3) 0.7110(3) 0.2763(3) 0.0524(9) Uani 1 1 d . . . . .
H16 H 0.423025 0.729344 0.297181 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0653(3) 0.0686(3) 0.3830(3) 0.0525(9) Uani 1 1 d . . . . .
H4 H -0.132602 0.101324 0.405950 0.063 Uiso 1 1 calc R U . . .
C2 C 0.0435(3) -0.0682(3) 0.3200(4) 0.0650(12) Uani 1 1 d . . . . .
H2 H 0.050478 -0.128320 0.298683 0.078 Uiso 1 1 calc R U . . .
C19 C 0.1941(3) 0.6565(3) 0.2150(3) 0.0489(8) Uani 1 1 d . . . . .
H19 H 0.136345 0.639064 0.193586 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4282(3) 0.3533(4) -0.0702(3) 0.0590(10) Uani 1 1 d . . . . .
H23 H 0.503203 0.332881 -0.081231 0.071 Uiso 1 1 calc R U . . .
C3 C -0.0573(3) -0.0226(3) 0.3546(4) 0.0628(11) Uani 1 1 d . . . . .
H3 H -0.118853 -0.052618 0.358787 0.075 Uiso 1 1 calc R U . . .
C35 C 0.3221(3) 0.1012(3) 0.7281(3) 0.0542(9) Uani 1 1 d . . . . .
H35 H 0.305404 0.129937 0.781518 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6761(3) 0.3445(3) 0.3382(3) 0.0526(9) Uani 1 1 d . . . . .
H28 H 0.734931 0.380521 0.310296 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2308(4) 0.7525(3) 0.1639(3) 0.0637(11) Uani 1 1 d . . . . .
H18 H 0.199034 0.798167 0.107468 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2546(4) 0.4122(4) -0.1297(3) 0.0620(11) Uani 1 1 d . . . . .
H21 H 0.210227 0.429470 -0.180834 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6709(3) 0.2811(3) 0.4399(3) 0.0477(8) Uani 1 1 d . . . . .
H30 H 0.727125 0.275076 0.477376 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3148(3) -0.0043(3) 0.7430(3) 0.0580(10) Uani 1 1 d . . . . .
H36 H 0.295357 -0.047670 0.807017 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3141(4) 0.7801(3) 0.1966(3) 0.0623(11) Uani 1 1 d . . . . .
H17 H 0.335705 0.846338 0.164398 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3640(4) 0.3805(4) -0.1474(3) 0.0673(12) Uani 1 1 d . . . . .
H22 H 0.395076 0.377245 -0.210895 0.081 Uiso 1 1 calc R U . . .
N2 N -0.0586(5) 0.2522(7) 0.4479(8) 0.0277(6) Uani 0.543(19) 1 d D . P A 1
H2A H -0.054969 0.302634 0.471894 0.033 Uiso 0.543(19) 1 calc R U P A 1
H2B H -0.119576 0.230132 0.454100 0.033 Uiso 0.543(19) 1 calc R U P A 1
N7 N 0.5449(4) 0.3030(7) 0.1037(6) 0.0277(6) Uani 0.495(11) 1 d D . P B 1
H7A H 0.579472 0.294071 0.154016 0.033 Uiso 0.495(11) 1 calc R U P B 1
H7B H 0.580472 0.301094 0.046753 0.033 Uiso 0.495(11) 1 calc R U P B 1
N7A N 0.5356(4) 0.2681(7) 0.1072(6) 0.0277(6) Uani 0.505(11) 1 d D . P B 2
H7AA H 0.565347 0.230958 0.160815 0.033 Uiso 0.505(11) 1 calc R U P B 2
H7AB H 0.570817 0.270081 0.049310 0.033 Uiso 0.505(11) 1 calc R U P B 2
N2A N -0.0636(5) 0.2661(9) 0.4157(9) 0.0277(6) Uani 0.457(19) 1 d D . P A 2
H2AA H -0.066699 0.331140 0.415211 0.033 Uiso 0.457(19) 1 calc R U P A 2
H2AB H -0.122651 0.240041 0.424583 0.033 Uiso 0.457(19) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3105(8) . ?
Pd1 N9 2.033(2) . ?
Pd1 N3 1.991(2) . ?
Pd1 N1 2.013(2) . ?
Pd2 Cl2 2.3158(10) . ?
Pd2 N4 2.030(2) . ?
Pd2 N8 2.016(2) . ?
Pd2 N6 2.016(3) . ?
Cl3 C34 1.739(3) . ?
Cl4 C15 1.734(3) . ?
N9 C32 1.338(3) . ?
N9 C27 1.366(4) . ?
N4 C7 1.370(4) . ?
N4 C13 1.338(3) . ?
N3 C7 1.389(3) . ?
N3 C6 1.347(4) . ?
N10 C32 1.363(3) . ?
N10 C25 1.397(4) . ?
N10 C31 1.393(3) . ?
N5 C13 1.363(4) . ?
N5 C8 1.396(3) . ?
N5 C12 1.390(3) . ?
N8 C27 1.387(4) . ?
N8 C26 1.342(4) . ?
N1 C5 1.343(4) . ?
N1 C1 1.335(4) . ?
N6 C24 1.342(4) . ?
N6 C20 1.342(4) . ?
C32 C33 1.464(4) . ?
C7 C8 1.376(4) . ?
C27 C25 1.382(4) . ?
C13 C14 1.473(4) . ?
C33 C38 1.408(4) . ?
C33 C34 1.396(4) . ?
C8 C9 1.412(4) . ?
C25 C29 1.417(4) . ?
C6 C5 1.502(4) . ?
C6 N2 1.249(6) . ?
C6 N2A 1.221(7) . ?
C24 C26 1.506(5) . ?
C24 C23 1.373(5) . ?
C14 C15 1.395(4) . ?
C14 C19 1.397(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.368(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.355(4) . ?
C5 C4 1.375(4) . ?
C26 N7 1.260(6) . ?
C26 N7A 1.236(6) . ?
C15 C16 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.344(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.345(5) . ?
C34 C35 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(5) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.377(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.347(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(6) . ?
C3 H3 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.379(6) . ?
C28 H28 0.9300 . ?
C28 C30 1.415(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.374(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(6) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7A H7AA 0.8600 . ?
N7A H7AB 0.8600 . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Pd1 Cl1 89.78(7) . . ?
N3 Pd1 Cl1 175.59(7) . . ?
N3 Pd1 N9 94.54(9) . . ?
N3 Pd1 N1 80.75(10) . . ?
N1 Pd1 Cl1 94.99(7) . . ?
N1 Pd1 N9 174.07(10) . . ?
N4 Pd2 Cl2 88.69(7) . . ?
N8 Pd2 Cl2 175.55(7) . . ?
N8 Pd2 N4 95.62(9) . . ?
N8 Pd2 N6 80.40(10) . . ?
N6 Pd2 Cl2 95.36(8) . . ?
N6 Pd2 N4 174.84(10) . . ?
C32 N9 Pd1 125.74(19) . . ?
C32 N9 C27 109.3(2) . . ?
C27 N9 Pd1 123.86(18) . . ?
C7 N4 Pd2 123.85(18) . . ?
C13 N4 Pd2 127.5(2) . . ?
C13 N4 C7 108.6(2) . . ?
C7 N3 Pd1 121.41(18) . . ?
C6 N3 Pd1 117.10(19) . . ?
C6 N3 C7 121.5(2) . . ?
C32 N10 C25 108.8(2) . . ?
C32 N10 C31 129.3(3) . . ?
C31 N10 C25 121.6(2) . . ?
C13 N5 C8 108.5(2) . . ?
C13 N5 C12 130.2(2) . . ?
C12 N5 C8 121.1(2) . . ?
C27 N8 Pd2 123.69(19) . . ?
C26 N8 Pd2 116.3(2) . . ?
C26 N8 C27 120.0(3) . . ?
C5 N1 Pd1 113.81(19) . . ?
C1 N1 Pd1 126.4(2) . . ?
C1 N1 C5 119.8(3) . . ?
C24 N6 Pd2 114.0(2) . . ?
C20 N6 Pd2 126.7(2) . . ?
C20 N6 C24 119.3(3) . . ?
N9 C32 N10 108.0(2) . . ?
N9 C32 C33 126.9(2) . . ?
N10 C32 C33 125.0(2) . . ?
N4 C7 N3 120.9(2) . . ?
N4 C7 C8 108.8(2) . . ?
C8 C7 N3 130.1(3) . . ?
N9 C27 N8 119.9(2) . . ?
N9 C27 C25 108.4(3) . . ?
C25 C27 N8 131.7(3) . . ?
N4 C13 N5 108.5(2) . . ?
N4 C13 C14 127.6(3) . . ?
N5 C13 C14 123.8(2) . . ?
C38 C33 C32 120.5(3) . . ?
C34 C33 C32 122.3(3) . . ?
C34 C33 C38 117.2(3) . . ?
N5 C8 C9 118.6(3) . . ?
C7 C8 N5 105.6(2) . . ?
C7 C8 C9 135.8(3) . . ?
N10 C25 C29 118.5(3) . . ?
C27 C25 N10 105.4(2) . . ?
C27 C25 C29 136.0(3) . . ?
N3 C6 C5 111.6(3) . . ?
N2 C6 N3 125.9(5) . . ?
N2 C6 C5 121.8(5) . . ?
N2A C6 N3 128.2(6) . . ?
N2A C6 C5 118.5(6) . . ?
N6 C24 C26 116.1(3) . . ?
N6 C24 C23 121.7(3) . . ?
C23 C24 C26 122.1(3) . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 C19 117.5(3) . . ?
C19 C14 C13 120.3(3) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
N1 C5 C6 116.3(3) . . ?
N1 C5 C4 121.4(3) . . ?
C4 C5 C6 122.3(3) . . ?
N8 C26 C24 112.1(3) . . ?
N7 C26 N8 125.8(5) . . ?
N7 C26 C24 121.0(5) . . ?
N7A C26 N8 126.8(5) . . ?
N7A C26 C24 119.1(5) . . ?
C14 C15 Cl4 120.2(2) . . ?
C16 C15 Cl4 118.3(3) . . ?
C16 C15 C14 121.5(3) . . ?
N5 C12 H12 120.6 . . ?
C11 C12 N5 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
N10 C31 H31 120.8 . . ?
C30 C31 N10 118.4(3) . . ?
C30 C31 H31 120.8 . . ?
C33 C34 Cl3 120.1(2) . . ?
C35 C34 Cl3 118.2(3) . . ?
C35 C34 C33 121.7(3) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N6 C20 H20 119.4 . . ?
N6 C20 C21 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
N1 C1 H1 119.4 . . ?
N1 C1 C2 121.2(3) . . ?
C2 C1 H1 119.4 . . ?
C25 C29 H29 120.4 . . ?
C28 C29 C25 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 118.9(4) . . ?
C22 C23 H23 120.5 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3 120.6 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C30 120.9(3) . . ?
C30 C28 H28 119.6 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C31 C30 C28 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C28 C30 H30 119.4 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C6 N2 H2A 120.0 . . ?
C6 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C26 N7 H7A 120.0 . . ?
C26 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C26 N7A H7AA 120.0 . . ?
C26 N7A H7AB 120.0 . . ?
H7AA N7A H7AB 120.0 . . ?
C6 N2A H2AA 120.0 . . ?
C6 N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N9 C32 N10 165.59(18) . . . . ?
Pd1 N9 C32 C33 -15.9(4) . . . . ?
Pd1 N9 C27 N8 17.1(4) . . . . ?
Pd1 N9 C27 C25 -166.18(19) . . . . ?
Pd1 N3 C7 N4 59.6(3) . . . . ?
Pd1 N3 C7 C8 -114.3(3) . . . . ?
Pd1 N3 C6 C5 -5.5(4) . . . . ?
Pd1 N3 C6 N2 164.3(7) . . . . ?
Pd1 N3 C6 N2A -169.9(8) . . . . ?
Pd1 N1 C5 C6 4.2(4) . . . . ?
Pd1 N1 C5 C4 -177.0(3) . . . . ?
Pd1 N1 C1 C2 177.8(3) . . . . ?
Pd2 N4 C7 N3 6.1(4) . . . . ?
Pd2 N4 C7 C8 -178.81(18) . . . . ?
Pd2 N4 C13 N5 177.75(17) . . . . ?
Pd2 N4 C13 C14 -0.4(4) . . . . ?
Pd2 N8 C27 N9 51.3(3) . . . . ?
Pd2 N8 C27 C25 -124.5(3) . . . . ?
Pd2 N8 C26 C24 -8.2(4) . . . . ?
Pd2 N8 C26 N7 160.0(5) . . . . ?
Pd2 N8 C26 N7A -171.9(5) . . . . ?
Pd2 N6 C24 C26 6.9(4) . . . . ?
Pd2 N6 C24 C23 -176.1(3) . . . . ?
Pd2 N6 C20 C21 178.4(3) . . . . ?
Cl3 C34 C35 C36 179.9(3) . . . . ?
Cl4 C15 C16 C17 176.0(3) . . . . ?
N9 C32 C33 C38 59.0(4) . . . . ?
N9 C32 C33 C34 -120.4(3) . . . . ?
N9 C27 C25 N10 -1.0(3) . . . . ?
N9 C27 C25 C29 175.3(4) . . . . ?
N4 C7 C8 N5 1.2(3) . . . . ?
N4 C7 C8 C9 -178.4(3) . . . . ?
N4 C13 C14 C15 -123.8(3) . . . . ?
N4 C13 C14 C19 58.4(4) . . . . ?
N3 C7 C8 N5 175.7(3) . . . . ?
N3 C7 C8 C9 -3.9(6) . . . . ?
N3 C6 C5 N1 0.7(4) . . . . ?
N3 C6 C5 C4 -178.0(3) . . . . ?
N10 C32 C33 C38 -122.7(3) . . . . ?
N10 C32 C33 C34 57.9(4) . . . . ?
N10 C25 C29 C28 2.2(5) . . . . ?
N10 C31 C30 C28 0.5(5) . . . . ?
N5 C13 C14 C15 58.3(4) . . . . ?
N5 C13 C14 C19 -119.5(3) . . . . ?
N5 C8 C9 C10 2.3(4) . . . . ?
N5 C12 C11 C10 0.0(5) . . . . ?
N8 C27 C25 N10 175.2(3) . . . . ?
N8 C27 C25 C29 -8.5(6) . . . . ?
N1 C5 C4 C3 -0.5(6) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
N6 C24 C26 N8 0.8(5) . . . . ?
N6 C24 C26 N7 -168.0(5) . . . . ?
N6 C24 C26 N7A 165.9(5) . . . . ?
N6 C24 C23 C22 -2.6(6) . . . . ?
N6 C20 C21 C22 -2.5(7) . . . . ?
C32 N9 C27 N8 -174.5(2) . . . . ?
C32 N9 C27 C25 2.2(3) . . . . ?
C32 N10 C25 C27 -0.5(3) . . . . ?
C32 N10 C25 C29 -177.6(3) . . . . ?
C32 N10 C31 C30 175.1(3) . . . . ?
C32 C33 C38 C37 178.9(3) . . . . ?
C32 C33 C34 Cl3 1.4(4) . . . . ?
C32 C33 C34 C35 -179.5(3) . . . . ?
C7 N4 C13 N5 -0.5(3) . . . . ?
C7 N4 C13 C14 -178.7(3) . . . . ?
C7 N3 C6 C5 174.5(3) . . . . ?
C7 N3 C6 N2 -15.6(8) . . . . ?
C7 N3 C6 N2A 10.1(9) . . . . ?
C7 C8 C9 C10 -178.1(3) . . . . ?
C27 N9 C32 N10 -2.5(3) . . . . ?
C27 N9 C32 C33 176.0(3) . . . . ?
C27 N8 C26 C24 172.9(3) . . . . ?
C27 N8 C26 N7 -18.9(7) . . . . ?
C27 N8 C26 N7A 9.1(7) . . . . ?
C27 C25 C29 C28 -173.7(4) . . . . ?
C13 N4 C7 N3 -175.5(2) . . . . ?
C13 N4 C7 C8 -0.4(3) . . . . ?
C13 N5 C8 C7 -1.5(3) . . . . ?
C13 N5 C8 C9 178.1(3) . . . . ?
C13 N5 C12 C11 179.6(3) . . . . ?
C13 C14 C15 Cl4 7.9(4) . . . . ?
C13 C14 C15 C16 -173.8(3) . . . . ?
C13 C14 C19 C18 175.9(3) . . . . ?
C33 C38 C37 C36 0.4(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C8 N5 C13 N4 1.3(3) . . . . ?
C8 N5 C13 C14 179.6(3) . . . . ?
C8 N5 C12 C11 4.8(4) . . . . ?
C8 C9 C10 C11 2.4(5) . . . . ?
C25 N10 C32 N9 1.9(3) . . . . ?
C25 N10 C32 C33 -176.7(3) . . . . ?
C25 N10 C31 C30 1.4(4) . . . . ?
C25 C29 C28 C30 -0.3(6) . . . . ?
C6 N3 C7 N4 -120.5(3) . . . . ?
C6 N3 C7 C8 65.6(4) . . . . ?
C6 C5 C4 C3 178.2(4) . . . . ?
C24 N6 C20 C21 1.2(6) . . . . ?
C24 C23 C22 C21 1.3(7) . . . . ?
C14 C15 C16 C17 -2.4(5) . . . . ?
C14 C19 C18 C17 -1.7(6) . . . . ?
C38 C33 C34 Cl3 -177.9(2) . . . . ?
C38 C33 C34 C35 1.1(4) . . . . ?
C38 C37 C36 C35 1.6(6) . . . . ?
C9 C10 C11 C12 -3.6(5) . . . . ?
C5 N1 C1 C2 0.6(6) . . . . ?
C5 C4 C3 C2 -0.7(7) . . . . ?
C26 N8 C27 N9 -129.9(3) . . . . ?
C26 N8 C27 C25 54.3(5) . . . . ?
C26 C24 C23 C22 174.2(4) . . . . ?
C15 C14 C19 C18 -2.0(5) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C12 N5 C13 N4 -174.0(3) . . . . ?
C12 N5 C13 C14 4.2(5) . . . . ?
C12 N5 C8 C7 174.3(2) . . . . ?
C12 N5 C8 C9 -6.0(4) . . . . ?
C31 N10 C32 N9 -172.4(3) . . . . ?
C31 N10 C32 C33 9.0(5) . . . . ?
C31 N10 C25 C27 174.3(3) . . . . ?
C31 N10 C25 C29 -2.8(4) . . . . ?
C34 C33 C38 C37 -1.7(4) . . . . ?
C34 C35 C36 C37 -2.1(6) . . . . ?
C20 N6 C24 C26 -175.6(3) . . . . ?
C20 N6 C24 C23 1.4(6) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C29 C28 C30 C31 -1.1(6) . . . . ?
C19 C14 C15 Cl4 -174.3(3) . . . . ?
C19 C14 C15 C16 4.1(5) . . . . ?
C19 C18 C17 C16 3.6(7) . . . . ?
C23 C24 C26 N8 -176.2(4) . . . . ?
C23 C24 C26 N7 15.0(7) . . . . ?
C23 C24 C26 N7A -11.1(7) . . . . ?
N2 C6 C5 N1 -169.6(7) . . . . ?
N2 C6 C5 C4 11.6(8) . . . . ?
N2A C6 C5 N1 166.8(7) . . . . ?
N2A C6 C5 C4 -11.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.536 0.000 0.000 559.2 209.9 '5 dmf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT342_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0231 Ang.  
RESPONSE: This is due to moderate diffraction sample.
;
