# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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. 
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data_Complex-3
_database_code_depnum_ccdc_archive 'CCDC 2297102'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# end Validation Reply Form 
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 F3 N4 O2 Pd, 0.5(C7 H8)'
_chemical_formula_sum            'C26.50 H25 F3 N4 O2 Pd'
_chemical_formula_weight         594.90
_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'
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'
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                   11.2472(5)
_cell_length_b                   11.6670(6)
_cell_length_c                   20.8033(6)
_cell_angle_alpha                99.053(3)
_cell_angle_beta                 99.487(3)
_cell_angle_gamma                97.943(4)
_cell_volume                     2620.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9440
_cell_measurement_theta_min      3.5730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8253
_reflns_number_total             10696
_reflns_special_details          
;
 _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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.061
_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)+(0.0837P)²+15.2202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2199
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.76066
 0.23934
2. Restrained distances
 C47-C48
 1.51 with sigma of 0.02
 C48-C49 = C48-C53 = C50-C51
 1.39 with sigma of 0.02
 C49-C50 = C51-C52 = C52-C53
 1.38 with sigma of 0.02
 C47-C49 = C47-C53
 2.52 with sigma of 0.04
 C48-C50
 2.42 with sigma of 0.04
 C48-C52
 2.41 with sigma of 0.04
 C49-C51
 2.39 with sigma of 0.04
 C50-C52 = C51-C53
 2.4 with sigma of 0.04
 F3-F2 \\sim F3-F1 \\sim F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F2-F1
 with sigma of 0.04
 C23-F3 \\sim C23-F1' \\sim C23-F2' \\sim C23-F3' \\sim C23-C22 \\sim C23-F2
\\sim C23-F1
 with sigma of 0.02
 C48-C49 \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C48
 with sigma of 0.02
 C48-C52 \\sim C48-C50 \\sim C53-C51 \\sim C49-C53 \\sim C50-C52 \\sim C49-C51
 with sigma of 0.04
 C47-C53 \\sim C47-C49
 with sigma of 0.04
3. Restrained planarity
 C47, C48, C49, C50, C51, C52, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, C23, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, F1', F2', F3'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C39(H39A,H39B)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N5(H5A), N6(H6A), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11),
 C12(H12), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28),
  C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C47(H47A,H47B,H47C)
;
_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 0.52582(5) 0.21442(5) 0.30507(3) 0.03462(17) Uani 1 1 d . . . . .
Pd2 Pd 0.80572(5) 0.45153(5) 0.19303(3) 0.03871(19) Uani 1 1 d . . . . .
F4 F 0.6843(10) 0.3894(6) -0.0655(3) 0.123(4) Uani 1 1 d . . . . .
F5 F 0.8169(11) 0.5286(12) -0.0196(4) 0.183(7) Uani 1 1 d . . . . .
F6 F 0.6446(15) 0.5440(11) -0.0204(5) 0.180(6) Uani 1 1 d . . . . .
O1 O 0.4849(5) 0.2315(5) 0.3984(3) 0.0465(14) Uani 1 1 d . . . . .
O2 O 0.6454(6) 0.3707(6) 0.4456(3) 0.0558(16) Uani 1 1 d . . . . .
O3 O 0.7962(6) 0.4880(5) 0.0986(3) 0.0562(17) Uani 1 1 d . . . . .
O4 O 0.6471(6) 0.3370(5) 0.0498(3) 0.0564(17) Uani 1 1 d . . . . .
N1 N 0.6897(6) 0.0762(6) 0.2136(3) 0.0403(15) Uani 1 1 d . . . . .
H1 H 0.739729 0.047042 0.191101 0.048 Uiso 1 1 calc R U . . .
N2 N 0.6279(6) 0.1423(5) 0.1177(3) 0.0393(14) Uani 1 1 d . . . . .
H2 H 0.609849 0.200134 0.099097 0.047 Uiso 1 1 calc R U . . .
N3 N 0.5541(6) 0.2087(5) 0.2134(3) 0.0333(13) Uani 1 1 d . . . . .
N4 N 0.4233(6) 0.3436(5) 0.2785(3) 0.0361(14) Uani 1 1 d . . . . .
N5 N 0.9387(6) 0.3011(6) 0.2947(3) 0.0430(15) Uani 1 1 d . . . . .
H5A H 0.966281 0.255243 0.320008 0.052 Uiso 1 1 calc R U . . .
N6 N 0.8569(6) 0.3678(6) 0.3851(3) 0.0402(15) Uani 1 1 d . . . . .
H6A H 0.795379 0.389638 0.400301 0.048 Uiso 1 1 calc R U . . .
N7 N 0.8030(6) 0.4343(6) 0.2858(3) 0.0354(14) Uani 1 1 d . . . . .
N8 N 0.6814(6) 0.5659(6) 0.2131(3) 0.0437(16) Uani 1 1 d . . . . .
C1 C 0.6217(7) 0.1448(6) 0.1829(3) 0.0341(16) Uani 1 1 d . . . . .
C2 C 0.6933(7) 0.0437(7) 0.2762(4) 0.0400(17) Uani 1 1 d . . . . .
C3 C 0.6230(7) 0.0892(6) 0.3202(4) 0.0389(17) Uani 1 1 d . . . . .
C4 C 0.6291(9) 0.0409(7) 0.3792(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.580047 0.064349 0.408986 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7029(10) -0.0375(8) 0.3938(5) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.703291 -0.066144 0.433105 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7782(10) -0.0758(8) 0.3512(5) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.831878 -0.126250 0.362890 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7721(8) -0.0370(8) 0.2897(5) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.8461(10) -0.0842(9) 0.2418(6) 0.073(3) Uani 1 1 d . . . . .
H8A H 0.792566 -0.128645 0.202340 0.110 Uiso 1 1 calc R U . . .
H8B H 0.896599 -0.134250 0.261449 0.110 Uiso 1 1 calc R U . . .
H8C H 0.896960 -0.019996 0.230593 0.110 Uiso 1 1 calc R U . . .
C9 C 0.6640(7) 0.0443(7) 0.0802(4) 0.0392(17) Uani 1 1 d . . . . .
C10 C 0.7746(8) 0.0560(8) 0.0592(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.826880 0.128169 0.069673 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8076(10) -0.0409(10) 0.0221(6) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.881292 -0.033642 0.007126 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7302(10) -0.1467(9) 0.0079(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.752468 -0.211935 -0.016061 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6194(8) -0.1580(7) 0.0287(4) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.567772 -0.230511 0.018416 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5848(7) -0.0637(7) 0.0643(4) 0.0395(17) Uani 1 1 d . . . . .
C15 C 0.4606(7) -0.0744(7) 0.0844(4) 0.0423(18) Uani 1 1 d . . . . .
H15A H 0.471199 -0.067771 0.131648 0.064 Uiso 1 1 calc R U . . .
H15B H 0.412680 -0.149449 0.063241 0.064 Uiso 1 1 calc R U . . .
H15C H 0.419507 -0.012720 0.071022 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4830(8) 0.2779(7) 0.1742(3) 0.0389(17) Uani 1 1 d . . . . .
H16A H 0.424599 0.224954 0.138808 0.047 Uiso 1 1 calc R U . . .
H16B H 0.537398 0.326961 0.154124 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4159(7) 0.3542(7) 0.2146(4) 0.0376(16) Uani 1 1 d . . . . .
C18 C 0.3497(8) 0.4312(8) 0.1877(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.345700 0.437001 0.143384 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2894(9) 0.4996(9) 0.2267(5) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.243902 0.551671 0.208722 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2964(8) 0.4911(9) 0.2912(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.256920 0.537702 0.318350 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3632(7) 0.4119(7) 0.3157(4) 0.0457(19) Uani 1 1 d . . . . .
H21 H 0.367027 0.405166 0.359946 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5551(7) 0.3018(7) 0.4469(4) 0.0388(16) Uani 1 1 d D . . . .
C23 C 0.5226(7) 0.2986(8) 0.5112(4) 0.060(2) Uani 1 1 d D . . . .
C24 C 0.8631(7) 0.3703(6) 0.3199(3) 0.0358(16) Uani 1 1 d . . . . .
C25 C 0.9793(7) 0.2926(7) 0.2332(4) 0.0430(18) Uani 1 1 d . . . . .
C26 C 0.9318(7) 0.3505(7) 0.1838(4) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.9830(8) 0.3347(10) 0.1256(5) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.958003 0.374931 0.091961 0.074 Uiso 1 1 calc R U . . .
C28 C 1.0665(9) 0.2638(11) 0.1173(6) 0.074(3) Uani 1 1 d . . . . .
H28 H 1.095971 0.254349 0.077931 0.089 Uiso 1 1 calc R U . . .
C29 C 1.1088(9) 0.2048(10) 0.1671(6) 0.072(3) Uani 1 1 d . . . . .
H29 H 1.164884 0.154761 0.160129 0.086 Uiso 1 1 calc R U . . .
C30 C 1.0686(8) 0.2190(8) 0.2277(5) 0.059(3) Uani 1 1 d . . . . .
C31 C 1.1213(10) 0.1642(10) 0.2833(7) 0.078(3) Uani 1 1 d . . . . .
H31A H 1.182120 0.120299 0.269897 0.118 Uiso 1 1 calc R U . . .
H31B H 1.057665 0.112270 0.294894 0.118 Uiso 1 1 calc R U . . .
H31C H 1.158321 0.224622 0.320939 0.118 Uiso 1 1 calc R U . . .
C32 C 0.9492(7) 0.3302(7) 0.4279(4) 0.0415(18) Uani 1 1 d . . . . .
C33 C 0.9214(9) 0.2286(8) 0.4533(5) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.843732 0.183219 0.440994 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0112(11) 0.1966(9) 0.4969(6) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.993279 0.129692 0.515045 0.090 Uiso 1 1 calc R U . . .
C35 C 1.1271(10) 0.2620(10) 0.5142(6) 0.072(3) Uani 1 1 d . . . . .
H35 H 1.187029 0.239240 0.543708 0.087 Uiso 1 1 calc R U . . .
C36 C 1.1537(8) 0.3597(9) 0.4882(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 1.233069 0.401555 0.498833 0.067 Uiso 1 1 calc R U . . .
C37 C 1.0651(7) 0.3994(7) 0.4457(4) 0.0404(17) Uani 1 1 d . . . . .
C38 C 1.0931(8) 0.5108(8) 0.4198(4) 0.048(2) Uani 1 1 d . . . . .
H38A H 1.088419 0.492387 0.372748 0.073 Uiso 1 1 calc R U . . .
H38B H 1.174044 0.550452 0.440770 0.073 Uiso 1 1 calc R U . . .
H38C H 1.034956 0.560880 0.429367 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7287(7) 0.5071(7) 0.3203(3) 0.0382(17) Uani 1 1 d . . . . .
H39A H 0.780577 0.558720 0.358786 0.046 Uiso 1 1 calc R U . . .
H39B H 0.667686 0.456717 0.335756 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6666(7) 0.5793(7) 0.2768(4) 0.0412(18) Uani 1 1 d . . . . .
C41 C 0.5944(8) 0.6559(8) 0.3016(5) 0.052(2) Uani 1 1 d . . . . .
H41 H 0.584433 0.663378 0.345473 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5373(10) 0.7213(9) 0.2594(5) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.489857 0.775043 0.274639 0.080 Uiso 1 1 calc R U . . .
C43 C 0.5522(10) 0.7051(9) 0.1952(5) 0.066(3) Uani 1 1 d . . . . .
H43 H 0.512414 0.746407 0.165945 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6252(9) 0.6284(9) 0.1730(5) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.635641 0.620069 0.129151 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7213(8) 0.4225(7) 0.0517(4) 0.0445(19) Uani 1 1 d . . . . .
C46 C 0.7224(13) 0.4668(9) -0.0152(5) 0.073(3) Uani 1 1 d . . . . .
C47 C 1.120(3) -0.203(3) 0.1111(12) 0.47(3) Uiso 1 1 d D U . . .
H47A H 1.099734 -0.128385 0.103698 0.707 Uiso 1 1 calc R U . . .
H47B H 1.053021 -0.264522 0.090023 0.707 Uiso 1 1 calc R U . . .
H47C H 1.191290 -0.216217 0.092776 0.707 Uiso 1 1 calc R U . . .
C48 C 1.1471(16) -0.2029(16) 0.1849(9) 0.181(9) Uiso 1 1 d D U . . .
C49 C 1.2428(16) -0.1291(16) 0.2275(9) 0.150(7) Uiso 1 1 d D U . . .
H49 H 1.298264 -0.079789 0.211278 0.180 Uiso 1 1 calc R U . . .
C50 C 1.2565(17) -0.1283(17) 0.2949(9) 0.160(8) Uiso 1 1 d D U . . .
H50 H 1.318510 -0.075294 0.324352 0.192 Uiso 1 1 calc R U . . .
C51 C 1.178(2) -0.2061(19) 0.3185(9) 0.184(9) Uiso 1 1 d D U . . .
H51 H 1.185478 -0.204198 0.363839 0.220 Uiso 1 1 calc R U . . .
C52 C 1.0892(18) -0.2865(17) 0.2745(9) 0.155(7) Uiso 1 1 d D U . . .
H52 H 1.038725 -0.342034 0.289764 0.186 Uiso 1 1 calc R U . . .
C53 C 1.0754(16) -0.2844(16) 0.2083(9) 0.138(6) Uiso 1 1 d D U . . .
H53 H 1.015895 -0.339712 0.178648 0.166 Uiso 1 1 calc R U . . .
F1 F 0.437(2) 0.2106(19) 0.5146(9) 0.117(9) Uani 0.60(3) 1 d D . P A 1
F2 F 0.6143(10) 0.295(2) 0.5590(6) 0.090(6) Uani 0.60(3) 1 d D . P A 1
F3 F 0.479(2) 0.3959(15) 0.5360(8) 0.101(7) Uani 0.60(3) 1 d D . P A 1
F1' F 0.4046(12) 0.273(3) 0.5108(13) 0.102(10) Uani 0.40(3) 1 d D . P A 2
F2' F 0.566(4) 0.208(3) 0.5365(15) 0.134(15) Uani 0.40(3) 1 d D . P A 2
F3' F 0.567(4) 0.391(3) 0.5592(12) 0.144(17) Uani 0.40(3) 1 d D . 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 O1 2.055(5) . ?
Pd1 N3 1.977(6) . ?
Pd1 N4 2.107(6) . ?
Pd1 C3 1.975(8) . ?
Pd2 O3 2.064(5) . ?
Pd2 N7 1.977(6) . ?
Pd2 N8 2.108(8) . ?
Pd2 C26 1.979(9) . ?
F4 C46 1.242(11) . ?
F5 C46 1.224(14) . ?
F6 C46 1.344(16) . ?
O1 C22 1.269(9) . ?
O2 C22 1.212(9) . ?
O3 C45 1.250(9) . ?
O4 C45 1.200(10) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(10) . ?
N1 C2 1.408(10) . ?
N2 H2 0.8600 . ?
N2 C1 1.367(9) . ?
N2 C9 1.426(10) . ?
N3 C1 1.304(10) . ?
N3 C16 1.457(9) . ?
N4 C17 1.345(9) . ?
N4 C21 1.349(10) . ?
N5 H5A 0.8600 . ?
N5 C24 1.362(10) . ?
N5 C25 1.422(10) . ?
N6 H6A 0.8600 . ?
N6 C24 1.373(9) . ?
N6 C32 1.417(10) . ?
N7 C24 1.291(10) . ?
N7 C39 1.461(10) . ?
N8 C40 1.351(10) . ?
N8 C44 1.331(11) . ?
C2 C3 1.395(12) . ?
C2 C7 1.409(12) . ?
C3 C4 1.424(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(13) . ?
C7 C8 1.489(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.382(12) . ?
C9 C14 1.397(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(11) . ?
C14 C15 1.517(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.492(11) . ?
C17 C18 1.370(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.352(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.449(9) . ?
C23 F1 1.328(11) . ?
C23 F2 1.319(10) . ?
C23 F3 1.360(11) . ?
C23 F1' 1.318(12) . ?
C23 F2' 1.361(13) . ?
C23 F3' 1.321(12) . ?
C25 C26 1.392(13) . ?
C25 C30 1.415(13) . ?
C26 C27 1.421(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.349(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(15) . ?
C30 C31 1.487(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.389(12) . ?
C32 C37 1.394(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.355(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(11) . ?
C37 C38 1.497(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.487(11) . ?
C40 C41 1.385(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.561(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.514(17) . ?
C48 C49 1.370(11) . ?
C48 C53 1.362(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.373(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.365(11) . ?
C53 H53 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
F3'b C23 C22 118.1(12) . . ?
F2a C23 C22 114.9(9) . . ?
F2'b C23 C22 109.7(11) . . ?
O1 Pd1 N4 93.1(2) . . ?
F1'b C23 C22 115.3(13) . . ?
F1a C23 C22 116.6(10) . . ?
F3a C23 C22 113.5(9) . . ?
F2a C23 F1 104.4(11) . . ?
F1a C23 F3 103.3(12) . . ?
F2a C23 F3 102.5(10) . . ?
F1'b C23 F2' 101.7(15) . . ?
F3'b C23 F2' 103.2(15) . . ?
F1'b C23 F3' 106.9(15) . . ?
N3 Pd1 O1 174.4(3) . . ?
N3 Pd1 N4 81.4(2) . . ?
C3 Pd1 O1 92.8(3) . . ?
C3 Pd1 N3 92.8(3) . . ?
C3 Pd1 N4 174.0(3) . . ?
O3 Pd2 N8 90.8(3) . . ?
N7 Pd2 O3 172.4(3) . . ?
N7 Pd2 N8 81.7(3) . . ?
N7 Pd2 C26 93.6(3) . . ?
C26 Pd2 O3 93.8(3) . . ?
C26 Pd2 N8 174.0(3) . . ?
C22 O1 Pd1 120.7(5) . . ?
C45 O3 Pd2 119.2(5) . . ?
C1 N1 H1 114.5 . . ?
C1 N1 C2 131.0(7) . . ?
C2 N1 H1 114.5 . . ?
C1 N2 H2 119.8 . . ?
C1 N2 C9 120.3(6) . . ?
C9 N2 H2 119.8 . . ?
C1 N3 Pd1 127.8(5) . . ?
C1 N3 C16 116.8(6) . . ?
C16 N3 Pd1 115.2(5) . . ?
C17 N4 Pd1 113.3(5) . . ?
C17 N4 C21 117.6(7) . . ?
C21 N4 Pd1 129.1(5) . . ?
C24 N5 H5A 114.9 . . ?
C24 N5 C25 130.2(7) . . ?
C25 N5 H5A 114.9 . . ?
C24 N6 H6A 119.1 . . ?
C24 N6 C32 121.7(7) . . ?
C32 N6 H6A 119.1 . . ?
C24 N7 Pd2 127.5(5) . . ?
C24 N7 C39 116.7(6) . . ?
C39 N7 Pd2 115.7(5) . . ?
C40 N8 Pd2 112.3(5) . . ?
C44 N8 Pd2 128.5(7) . . ?
C44 N8 C40 119.0(8) . . ?
N1 C1 N2 115.2(7) . . ?
N3 C1 N1 122.2(6) . . ?
N3 C1 N2 122.5(7) . . ?
N1 C2 C7 114.7(8) . . ?
C3 C2 N1 121.4(7) . . ?
C3 C2 C7 123.9(8) . . ?
C2 C3 Pd1 123.8(6) . . ?
C2 C3 C4 114.7(8) . . ?
C4 C3 Pd1 121.4(6) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.1(9) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 117.8(9) . . ?
C2 C7 C8 122.7(9) . . ?
C6 C7 C8 119.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 120.7(7) . . ?
C10 C9 C14 120.5(8) . . ?
C14 C9 N2 118.8(7) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(9) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C15 120.2(7) . . ?
C13 C14 C9 119.0(8) . . ?
C13 C14 C15 120.8(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.7(6) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N4 C17 C16 116.7(7) . . ?
N4 C17 C18 121.6(7) . . ?
C18 C17 C16 121.6(7) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(8) . . ?
C21 C20 H20 120.8 . . ?
N4 C21 C20 122.9(8) . . ?
N4 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O1 C22 C23 115.7(7) . . ?
O2 C22 O1 127.7(7) . . ?
O2 C22 C23 116.6(7) . . ?
N5 C24 N6 114.6(7) . . ?
N7 C24 N5 123.0(7) . . ?
N7 C24 N6 122.5(7) . . ?
C26 C25 N5 121.7(7) . . ?
C26 C25 C30 124.7(8) . . ?
C30 C25 N5 113.6(8) . . ?
C25 C26 Pd2 123.6(6) . . ?
C25 C26 C27 114.9(9) . . ?
C27 C26 Pd2 121.5(8) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(11) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(10) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(10) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C31 122.6(9) . . ?
C29 C30 C25 115.8(10) . . ?
C29 C30 C31 121.5(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N6 119.7(7) . . ?
C33 C32 C37 121.6(8) . . ?
C37 C32 N6 118.7(7) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(9) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(9) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 117.1(8) . . ?
C32 C37 C38 121.2(7) . . ?
C36 C37 C38 121.7(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 H39A 109.2 . . ?
N7 C39 H39B 109.2 . . ?
N7 C39 C40 112.0(6) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
N8 C40 C39 118.0(7) . . ?
N8 C40 C41 121.9(8) . . ?
C41 C40 C39 120.1(7) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(9) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(10) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(9) . . ?
C44 C43 H43 119.6 . . ?
N8 C44 C43 121.2(9) . . ?
N8 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
O3 C45 C46 112.1(7) . . ?
O4 C45 O3 132.0(7) . . ?
O4 C45 C46 115.8(7) . . ?
F4 C46 F6 104.1(11) . . ?
F4 C46 C45 114.7(8) . . ?
F5 C46 F4 111.3(12) . . ?
F5 C46 F6 100.0(11) . . ?
F5 C46 C45 116.3(10) . . ?
F6 C46 C45 108.6(10) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 122.9(15) . . ?
C53 C48 C47 117.6(14) . . ?
C53 C48 C49 119.5(13) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.5(13) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(13) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(13) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(13) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 121.3(13) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?

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 O1 C22 O2 5.2(12) . . . . ?
Pd1 O1 C22 C23 -174.7(5) . . . . ?
Pd1 N3 C1 N1 -4.2(10) . . . . ?
Pd1 N3 C1 N2 175.5(5) . . . . ?
Pd1 N3 C16 C17 8.6(8) . . . . ?
Pd1 N4 C17 C16 -1.9(8) . . . . ?
Pd1 N4 C17 C18 177.9(6) . . . . ?
Pd1 N4 C21 C20 -178.1(6) . . . . ?
Pd1 C3 C4 C5 -174.1(7) . . . . ?
Pd2 O3 C45 O4 0.9(15) . . . . ?
Pd2 O3 C45 C46 177.3(7) . . . . ?
Pd2 N7 C24 N5 -1.2(10) . . . . ?
Pd2 N7 C24 N6 178.0(5) . . . . ?
Pd2 N7 C39 C40 1.3(8) . . . . ?
Pd2 N8 C40 C39 -5.0(8) . . . . ?
Pd2 N8 C40 C41 176.2(6) . . . . ?
Pd2 N8 C44 C43 -175.8(7) . . . . ?
Pd2 C26 C27 C28 -178.1(7) . . . . ?
O3 C45 C46 F4 156.6(12) . . . . ?
O3 C45 C46 F5 24.3(17) . . . . ?
O3 C45 C46 F6 -87.4(13) . . . . ?
O4 C45 C46 F4 -26.4(16) . . . . ?
O4 C45 C46 F5 -158.7(13) . . . . ?
O4 C45 C46 F6 89.6(12) . . . . ?
N1 C2 C3 Pd1 -6.7(10) . . . . ?
N1 C2 C3 C4 175.2(7) . . . . ?
N1 C2 C7 C6 -178.6(7) . . . . ?
N1 C2 C7 C8 0.2(12) . . . . ?
N2 C9 C10 C11 -179.4(9) . . . . ?
N2 C9 C14 C13 -179.6(7) . . . . ?
N2 C9 C14 C15 2.3(11) . . . . ?
N3 C16 C17 N4 -4.1(10) . . . . ?
N3 C16 C17 C18 176.0(7) . . . . ?
N4 C17 C18 C19 0.1(13) . . . . ?
N5 C25 C26 Pd2 0.7(10) . . . . ?
N5 C25 C26 C27 179.1(7) . . . . ?
N5 C25 C30 C29 178.1(7) . . . . ?
N5 C25 C30 C31 -4.6(12) . . . . ?
N6 C32 C33 C34 -177.3(9) . . . . ?
N6 C32 C37 C36 179.8(7) . . . . ?
N6 C32 C37 C38 -0.7(11) . . . . ?
N7 C39 C40 N8 2.6(10) . . . . ?
N7 C39 C40 C41 -178.5(7) . . . . ?
N8 C40 C41 C42 -0.8(13) . . . . ?
C1 N1 C2 C3 -3.8(12) . . . . ?
C1 N1 C2 C7 176.0(7) . . . . ?
C1 N2 C9 C10 -111.1(9) . . . . ?
C1 N2 C9 C14 69.9(9) . . . . ?
C1 N3 C16 C17 -176.0(6) . . . . ?
C2 N1 C1 N2 -169.9(7) . . . . ?
C2 N1 C1 N3 9.8(12) . . . . ?
C2 C3 C4 C5 4.0(12) . . . . ?
C3 C2 C7 C6 1.3(12) . . . . ?
C3 C2 C7 C8 -180.0(8) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C7 -3.6(14) . . . . ?
C5 C6 C7 C2 3.0(13) . . . . ?
C5 C6 C7 C8 -175.8(9) . . . . ?
C7 C2 C3 Pd1 173.4(6) . . . . ?
C7 C2 C3 C4 -4.6(11) . . . . ?
C9 N2 C1 N1 22.5(10) . . . . ?
C9 N2 C1 N3 -157.2(7) . . . . ?
C9 C10 C11 C12 -0.9(17) . . . . ?
C10 C9 C14 C13 1.3(12) . . . . ?
C10 C9 C14 C15 -176.8(8) . . . . ?
C10 C11 C12 C13 1.3(19) . . . . ?
C11 C12 C13 C14 -0.3(17) . . . . ?
C12 C13 C14 C9 -1.0(13) . . . . ?
C12 C13 C14 C15 177.1(9) . . . . ?
C14 C9 C10 C11 -0.4(14) . . . . ?
C16 N3 C1 N1 -179.0(6) . . . . ?
C16 N3 C1 N2 0.7(10) . . . . ?
C16 C17 C18 C19 180.0(8) . . . . ?
C17 N4 C21 C20 -0.4(12) . . . . ?
C17 C18 C19 C20 0.4(14) . . . . ?
C18 C19 C20 C21 -0.9(15) . . . . ?
C19 C20 C21 N4 0.9(14) . . . . ?
C21 N4 C17 C16 180.0(7) . . . . ?
C21 N4 C17 C18 -0.1(11) . . . . ?
C24 N5 C25 C26 -7.6(12) . . . . ?
C24 N5 C25 C30 173.6(7) . . . . ?
C24 N6 C32 C33 -114.9(9) . . . . ?
C24 N6 C32 C37 67.7(10) . . . . ?
C24 N7 C39 C40 178.4(6) . . . . ?
O1 C22 C23 F2'b 82(2) . . . . ?
O1 C22 C23 F3'b -160(3) . . . . ?
O1 C22 C23 F1a 10.8(19) . . . . ?
O1 C22 C23 F1'b -32(2) . . . . ?
O1 C22 C23 F3a -109.0(14) . . . . ?
O1 C22 C23 F2a 133.4(13) . . . . ?
O2 C22 C23 F3a 71.0(14) . . . . ?
O2 C22 C23 F1'b 148(2) . . . . ?
O2 C22 C23 F2a -46.5(15) . . . . ?
O2 C22 C23 F3'b 20(3) . . . . ?
O2 C22 C23 F1a -169.1(17) . . . . ?
O2 C22 C23 F2'b -98(2) . . . . ?
C25 N5 C24 N6 -171.2(7) . . . . ?
C25 N5 C24 N7 8.0(12) . . . . ?
C25 C26 C27 C28 3.5(12) . . . . ?
C26 C25 C30 C29 -0.7(12) . . . . ?
C26 C25 C30 C31 176.6(8) . . . . ?
C26 C27 C28 C29 -1.8(15) . . . . ?
C27 C28 C29 C30 -1.5(16) . . . . ?
C28 C29 C30 C25 2.6(14) . . . . ?
C28 C29 C30 C31 -174.7(10) . . . . ?
C30 C25 C26 Pd2 179.4(6) . . . . ?
C30 C25 C26 C27 -2.2(11) . . . . ?
C32 N6 C24 N5 20.1(10) . . . . ?
C32 N6 C24 N7 -159.1(7) . . . . ?
C32 C33 C34 C35 -1.4(17) . . . . ?
C33 C32 C37 C36 2.4(12) . . . . ?
C33 C32 C37 C38 -178.0(8) . . . . ?
C33 C34 C35 C36 0.2(18) . . . . ?
C34 C35 C36 C37 2.5(17) . . . . ?
C35 C36 C37 C32 -3.7(14) . . . . ?
C35 C36 C37 C38 176.8(9) . . . . ?
C37 C32 C33 C34 0.0(14) . . . . ?
C39 N7 C24 N5 -177.9(6) . . . . ?
C39 N7 C24 N6 1.2(10) . . . . ?
C39 C40 C41 C42 -179.6(8) . . . . ?
C40 N8 C44 C43 -0.6(13) . . . . ?
C40 C41 C42 C43 1.7(14) . . . . ?
C41 C42 C43 C44 -2.0(16) . . . . ?
C42 C43 C44 N8 1.5(15) . . . . ?
C44 N8 C40 C39 179.1(7) . . . . ?
C44 N8 C40 C41 0.3(12) . . . . ?
C47 C48 C49 C50 175.5(17) . . . . ?
C47 C48 C53 C52 -176.6(18) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C49 C48 C53 C52 7(3) . . . . ?
C49 C50 C51 C52 2(4) . . . . ?
C50 C51 C52 C53 -3(4) . . . . ?
C51 C52 C53 C48 -1(3) . . . . ?
C53 C48 C49 C50 -8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76066
2 0.23934

# start Validation Reply Form
_vrf_PLAT910_Complex-3           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min). 24 Note 
RESPONSE: The Theta(Min) is 3.5780 Deg. All Reflections with a
Theta Value below 3.5780 Deg are Excluded.
;
####################################################################### 
# 
# 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_Complex-16
_database_code_depnum_ccdc_archive 'CCDC 2297109'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 F6 N5 O Pd'
_chemical_formula_sum            'C30 H21 F6 N5 O Pd'
_chemical_formula_weight         687.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F O Pd'
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'
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'
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                   8.4101(5)
_cell_length_b                   11.9592(3)
_cell_length_c                   14.4653(3)
_cell_angle_alpha                82.430(2)
_cell_angle_beta                 74.423(4)
_cell_angle_gamma                72.257(4)
_cell_volume                     1332.82(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10124
_cell_measurement_temperature    204(60)
_cell_measurement_theta_max      30.6640
_cell_measurement_theta_min      3.3060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16195
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      204(60)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  63.00   0.50    2.00    --   -5.53  57.00 150.00  154
  2  ω     -3.00  23.00   0.50    2.00    --   -5.53 -99.00-120.00   52
  3  ω    -19.00  13.00   0.50    2.00    --   -5.53 -99.00-150.00   64
  4  ω    -61.00  17.00   0.50    2.00    --   -5.53 -77.00   0.00  156
  5  ω     -8.00  32.00   0.50    2.00    --    5.69 -99.00  90.00   80
  6  ω    -23.00  38.00   0.50    2.00    --    5.69 -99.00-180.00  122
  7  ω     12.00  76.00   0.50    2.00    --    5.69  57.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350454000
_diffrn_orient_matrix_UB_12      0.0079866000
_diffrn_orient_matrix_UB_13      -0.0499745000
_diffrn_orient_matrix_UB_21      -0.0767789000
_diffrn_orient_matrix_UB_22      0.0441464000
_diffrn_orient_matrix_UB_23      -0.0039646000
_diffrn_orient_matrix_UB_31      0.0347200000
_diffrn_orient_matrix_UB_32      0.0433199000
_diffrn_orient_matrix_UB_33      0.0092611000
_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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4517
_reflns_number_total             5443
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.992
_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)+(0.0435P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0995
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C6(H6), C4(H4), C5(H5), C21(H21), C18(H18), C25(H25), C13(H13),
 C19(H19), C20(H20), C27(H27), C26(H26), C10(H10), C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_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 0.24254(3) 0.54531(2) 0.47067(2) 0.03247(10) Uani 1 1 d . . . . .
F4 F 0.5321(3) 0.10723(18) 0.71190(17) 0.0516(5) Uani 1 1 d . . . . .
F2 F 0.1791(3) 0.66355(19) 0.85726(16) 0.0531(6) Uani 1 1 d . . . . .
F3 F 0.4472(3) 0.56626(19) 0.82441(18) 0.0586(6) Uani 1 1 d . . . . .
F5 F 0.2935(3) 0.06571(19) 0.76620(19) 0.0593(6) Uani 1 1 d . . . . .
F6 F 0.4976(3) -0.00894(19) 0.83666(19) 0.0679(7) Uani 1 1 d . . . . .
N3 N 0.2443(3) 0.4121(2) 0.5744(2) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.2267(4) 0.2192(2) 0.5924(2) 0.0522(7) Uani 1 1 d . . . . .
F1 F 0.3726(4) 0.7515(2) 0.83969(18) 0.0678(7) Uani 1 1 d . . . . .
N4 N 0.1872(3) 0.4268(2) 0.3978(2) 0.0362(6) Uani 1 1 d . . . . .
N1 N 0.2822(4) 0.5098(2) 0.6974(2) 0.0338(6) Uani 1 1 d . . . . .
N5 N 0.1930(4) 0.7351(2) 0.3060(2) 0.0380(7) Uani 1 1 d . . . . .
N2 N 0.2505(4) 0.3233(2) 0.7286(2) 0.0419(7) Uani 1 1 d . . . . .
H2 H 0.229408 0.266698 0.706166 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2023(4) 0.3215(3) 0.4459(3) 0.0380(8) Uani 1 1 d . . . . .
C2 C 0.3067(4) 0.6126(3) 0.6455(3) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.3039(4) 0.6450(3) 0.5475(3) 0.0339(7) Uani 1 1 d . . . . .
C1 C 0.2611(4) 0.4207(3) 0.6664(2) 0.0341(7) Uani 1 1 d . . . . .
C22 C 0.2180(5) 0.6664(3) 0.3682(3) 0.0394(8) Uani 1 1 d . . . . .
C16 C 0.2277(4) 0.3136(3) 0.5460(3) 0.0362(8) Uani 1 1 d . . . . .
C14 C 0.3515(5) 0.1918(3) 0.8568(3) 0.0385(8) Uani 1 1 d . . . . .
C7 C 0.3407(4) 0.6916(3) 0.6982(3) 0.0374(8) Uani 1 1 d . . . . .
C23 C 0.1568(4) 0.8252(3) 0.2347(3) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.3769(5) 0.7947(3) 0.6562(3) 0.0429(8) Uani 1 1 d . . . . .
H6 H 0.397085 0.845971 0.692863 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3470(4) 0.7483(3) 0.5081(3) 0.0384(8) Uani 1 1 d . . . . .
H4 H 0.351224 0.768446 0.442654 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0764(4) 0.9395(3) 0.2666(3) 0.0352(7) Uani 1 1 d . . . . .
C5 C 0.3832(5) 0.8215(3) 0.5596(3) 0.0436(9) Uani 1 1 d . . . . .
H5 H 0.412166 0.889582 0.529412 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2695(5) 0.3050(3) 0.8232(3) 0.0388(8) Uani 1 1 d . . . . .
C21 C 0.1562(5) 0.4385(3) 0.3107(3) 0.0448(9) Uani 1 1 d . . . . .
H21 H 0.144792 0.512003 0.276787 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2038(5) 0.7976(3) 0.1398(3) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.1934(6) 0.2259(4) 0.4068(3) 0.0513(10) Uani 1 1 d . . . . .
H18 H 0.207378 0.152654 0.441319 0.062 Uiso 1 1 calc R U . . .
C25 C 0.0454(5) 1.0277(3) 0.1950(3) 0.0411(9) Uani 1 1 d . . . . .
H25 H -0.009723 1.105738 0.212250 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3692(6) 0.1733(3) 0.9510(3) 0.0532(10) Uani 1 1 d . . . . .
H13 H 0.423913 0.097521 0.973035 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4171(5) 0.0901(3) 0.7931(3) 0.0418(8) Uani 1 1 d . . . . .
C30 C 0.0284(5) 0.9641(3) 0.3707(3) 0.0456(9) Uani 1 1 d . . . . .
H30A H -0.050864 0.920313 0.406232 0.068 Uiso 1 1 calc R U . . .
H30B H -0.026118 1.047575 0.378234 0.068 Uiso 1 1 calc R U . . .
H30C H 0.131076 0.940467 0.395283 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3355(5) 0.6667(3) 0.8028(3) 0.0458(9) Uani 1 1 d . . . . .
C19 C 0.1638(6) 0.2383(4) 0.3162(3) 0.0577(11) Uani 1 1 d . . . . .
H19 H 0.159738 0.173518 0.287453 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1403(5) 0.3472(4) 0.2690(3) 0.0528(10) Uani 1 1 d . . . . .
H20 H 0.113678 0.359008 0.208680 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1707(5) 0.8902(4) 0.0723(3) 0.0517(10) Uani 1 1 d . . . . .
H27 H 0.201699 0.875149 0.006764 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0937(5) 1.0029(3) 0.1000(3) 0.0506(10) Uani 1 1 d . . . . .
H26 H 0.073569 1.064335 0.053052 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2052(6) 0.3942(3) 0.8873(3) 0.0522(10) Uani 1 1 d . . . . .
H10 H 0.147455 0.470126 0.867083 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2846(7) 0.6729(4) 0.1113(3) 0.0637(12) Uani 1 1 d . . . . .
H29A H 0.369777 0.633780 0.147600 0.096 Uiso 1 1 calc R U . . .
H29B H 0.339747 0.672249 0.043154 0.096 Uiso 1 1 calc R U . . .
H29C H 0.196639 0.632164 0.124661 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3087(7) 0.2632(4) 1.0121(3) 0.0648(13) Uani 1 1 d . . . . .
H12 H 0.323985 0.250239 1.075083 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2248(7) 0.3732(4) 0.9795(3) 0.0634(12) Uani 1 1 d . . . . .
H11 H 0.180094 0.435068 1.021498 0.076 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 N3 2.039(3) . ?
Pd1 N4 2.097(3) . ?
Pd1 C3 1.989(4) . ?
Pd1 C22 1.937(3) . ?
F4 C15 1.343(4) . ?
F2 C8 1.349(5) . ?
F3 C8 1.340(4) . ?
F5 C15 1.322(4) . ?
F6 C15 1.342(4) . ?
N3 C1 1.396(4) . ?
N3 C16 1.355(4) . ?
O1 C16 1.237(4) . ?
F1 C8 1.354(4) . ?
N4 C17 1.344(4) . ?
N4 C21 1.334(5) . ?
N1 C2 1.394(4) . ?
N1 C1 1.285(4) . ?
N5 C22 1.154(4) . ?
N5 C23 1.411(4) . ?
N2 H2 0.8700 . ?
N2 C1 1.385(4) . ?
N2 C9 1.402(4) . ?
C17 C16 1.506(5) . ?
C17 C18 1.370(5) . ?
C2 C3 1.423(5) . ?
C2 C7 1.424(5) . ?
C3 C4 1.399(5) . ?
C14 C9 1.408(4) . ?
C14 C13 1.392(5) . ?
C14 C15 1.499(5) . ?
C7 C6 1.384(5) . ?
C7 C8 1.495(5) . ?
C23 C24 1.405(5) . ?
C23 C28 1.378(5) . ?
C6 H6 0.9400 . ?
C6 C5 1.382(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.367(5) . ?
C24 C25 1.394(4) . ?
C24 C30 1.495(5) . ?
C5 H5 0.9400 . ?
C9 C10 1.390(6) . ?
C21 H21 0.9400 . ?
C21 C20 1.372(6) . ?
C28 C27 1.390(5) . ?
C28 C29 1.499(6) . ?
C18 H18 0.9400 . ?
C18 C19 1.379(6) . ?
C25 H25 0.9400 . ?
C25 C26 1.370(6) . ?
C13 H13 0.9400 . ?
C13 C12 1.369(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C19 H19 0.9400 . ?
C19 C20 1.372(6) . ?
C20 H20 0.9400 . ?
C27 H27 0.9400 . ?
C27 C26 1.366(6) . ?
C26 H26 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.369(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C12 H12 0.9400 . ?
C12 C11 1.378(6) . ?
C11 H11 0.9400 . ?

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
N3 Pd1 N4 81.42(11) . . ?
C3 Pd1 N3 93.58(12) . . ?
C3 Pd1 N4 174.66(11) . . ?
C22 Pd1 N3 172.80(13) . . ?
C22 Pd1 N4 92.68(13) . . ?
C22 Pd1 C3 92.44(14) . . ?
C1 N3 Pd1 123.5(2) . . ?
C16 N3 Pd1 113.8(2) . . ?
C16 N3 C1 122.7(3) . . ?
C17 N4 Pd1 111.6(2) . . ?
C21 N4 Pd1 129.8(3) . . ?
C21 N4 C17 118.3(3) . . ?
C1 N1 C2 127.8(3) . . ?
C22 N5 C23 176.0(4) . . ?
C1 N2 H2 116.1 . . ?
C1 N2 C9 127.9(3) . . ?
C9 N2 H2 116.1 . . ?
N4 C17 C16 116.6(3) . . ?
N4 C17 C18 122.1(3) . . ?
C18 C17 C16 121.3(3) . . ?
N1 C2 C3 127.5(3) . . ?
N1 C2 C7 114.7(3) . . ?
C3 C2 C7 117.8(3) . . ?
C2 C3 Pd1 120.6(2) . . ?
C4 C3 Pd1 121.9(3) . . ?
C4 C3 C2 117.4(3) . . ?
N1 C1 N3 126.1(3) . . ?
N1 C1 N2 118.8(3) . . ?
N2 C1 N3 115.1(3) . . ?
N5 C22 Pd1 174.4(3) . . ?
N3 C16 C17 115.7(3) . . ?
O1 C16 N3 128.3(3) . . ?
O1 C16 C17 116.0(3) . . ?
C9 C14 C15 120.9(3) . . ?
C13 C14 C9 119.7(4) . . ?
C13 C14 C15 119.4(3) . . ?
C2 C7 C8 120.7(3) . . ?
C6 C7 C2 122.2(3) . . ?
C6 C7 C8 117.1(3) . . ?
C24 C23 N5 116.5(3) . . ?
C28 C23 N5 119.3(3) . . ?
C28 C23 C24 124.2(3) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.7(3) . . ?
C5 C4 H4 118.2 . . ?
C23 C24 C30 121.8(3) . . ?
C25 C24 C23 115.6(3) . . ?
C25 C24 C30 122.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
N2 C9 C14 119.7(3) . . ?
C10 C9 N2 122.4(3) . . ?
C10 C9 C14 117.9(3) . . ?
N4 C21 H21 118.8 . . ?
N4 C21 C20 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
C23 C28 C27 116.9(3) . . ?
C23 C28 C29 121.3(3) . . ?
C27 C28 C29 121.8(4) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.4 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
F4 C15 C14 113.2(3) . . ?
F5 C15 F4 106.3(3) . . ?
F5 C15 F6 106.3(3) . . ?
F5 C15 C14 113.0(3) . . ?
F6 C15 F4 105.6(3) . . ?
F6 C15 C14 111.9(3) . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F2 C8 F1 104.5(3) . . ?
F2 C8 C7 113.3(3) . . ?
F3 C8 F2 106.4(3) . . ?
F3 C8 F1 104.8(3) . . ?
F3 C8 C7 115.0(3) . . ?
F1 C8 C7 111.8(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.7(4) . . ?
C20 C19 H19 120.7 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.7(4) . . ?
C11 C12 H12 120.7 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?

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 N3 C1 N1 -2.1(5) . . . . ?
Pd1 N3 C1 N2 176.8(2) . . . . ?
Pd1 N3 C16 O1 179.0(3) . . . . ?
Pd1 N3 C16 C17 -2.9(4) . . . . ?
Pd1 N4 C17 C16 8.9(4) . . . . ?
Pd1 N4 C17 C18 -171.7(3) . . . . ?
Pd1 N4 C21 C20 172.7(3) . . . . ?
Pd1 C3 C4 C5 177.3(3) . . . . ?
N4 C17 C16 N3 -4.3(5) . . . . ?
N4 C17 C16 O1 174.1(3) . . . . ?
N4 C17 C18 C19 -1.7(6) . . . . ?
N4 C21 C20 C19 -2.7(6) . . . . ?
N1 C2 C3 Pd1 5.1(5) . . . . ?
N1 C2 C3 C4 -174.5(3) . . . . ?
N1 C2 C7 C6 176.5(3) . . . . ?
N1 C2 C7 C8 -4.5(4) . . . . ?
N5 C23 C24 C25 178.5(3) . . . . ?
N5 C23 C24 C30 -1.3(5) . . . . ?
N5 C23 C28 C27 -177.7(3) . . . . ?
N5 C23 C28 C29 3.1(6) . . . . ?
N2 C9 C10 C11 179.5(4) . . . . ?
C17 N4 C21 C20 -0.4(6) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C2 N1 C1 N3 -5.5(6) . . . . ?
C2 N1 C1 N2 175.6(3) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C2 C7 C6 C5 -1.0(5) . . . . ?
C2 C7 C8 F2 -62.7(4) . . . . ?
C2 C7 C8 F3 60.1(5) . . . . ?
C2 C7 C8 F1 179.5(3) . . . . ?
C3 C2 C7 C6 -2.5(5) . . . . ?
C3 C2 C7 C8 176.4(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C1 N3 C16 O1 -1.0(6) . . . . ?
C1 N3 C16 C17 177.1(3) . . . . ?
C1 N1 C2 C3 3.9(5) . . . . ?
C1 N1 C2 C7 -175.0(3) . . . . ?
C1 N2 C9 C14 -143.3(4) . . . . ?
C1 N2 C9 C10 38.8(6) . . . . ?
C16 N3 C1 N1 177.9(3) . . . . ?
C16 N3 C1 N2 -3.3(5) . . . . ?
C16 C17 C18 C19 177.7(4) . . . . ?
C14 C9 C10 C11 1.5(6) . . . . ?
C14 C13 C12 C11 1.7(7) . . . . ?
C7 C2 C3 Pd1 -176.0(2) . . . . ?
C7 C2 C3 C4 4.5(4) . . . . ?
C7 C6 C5 C4 2.5(5) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C23 C28 C27 C26 -0.5(6) . . . . ?
C6 C7 C8 F2 116.4(3) . . . . ?
C6 C7 C8 F3 -120.9(4) . . . . ?
C6 C7 C8 F1 -1.4(5) . . . . ?
C24 C23 C28 C27 1.0(6) . . . . ?
C24 C23 C28 C29 -178.2(4) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C9 N2 C1 N3 177.2(3) . . . . ?
C9 N2 C1 N1 -3.9(5) . . . . ?
C9 C14 C13 C12 -0.1(6) . . . . ?
C9 C14 C15 F4 58.1(5) . . . . ?
C9 C14 C15 F5 -62.7(4) . . . . ?
C9 C14 C15 F6 177.3(3) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C21 N4 C17 C16 -176.8(3) . . . . ?
C21 N4 C17 C18 2.6(5) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C28 C23 C24 C30 -180.0(4) . . . . ?
C28 C27 C26 C25 -0.6(6) . . . . ?
C18 C17 C16 N3 176.3(3) . . . . ?
C18 C17 C16 O1 -5.3(5) . . . . ?
C18 C19 C20 C21 3.5(7) . . . . ?
C13 C14 C9 N2 -179.5(4) . . . . ?
C13 C14 C9 C10 -1.5(6) . . . . ?
C13 C14 C15 F4 -123.1(4) . . . . ?
C13 C14 C15 F5 116.0(4) . . . . ?
C13 C14 C15 F6 -4.0(5) . . . . ?
C13 C12 C11 C10 -1.6(8) . . . . ?
C15 C14 C9 N2 -0.7(5) . . . . ?
C15 C14 C9 C10 177.3(4) . . . . ?
C15 C14 C13 C12 -178.9(4) . . . . ?
C30 C24 C25 C26 178.8(3) . . . . ?
C8 C7 C6 C5 180.0(3) . . . . ?
C29 C28 C27 C26 178.7(4) . . . . ?

_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 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.524
####################################################################### 
# 
# 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_Complex-6
_database_code_depnum_ccdc_archive 'CCDC 2297104'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 F9 N4 O2 Pd'
_chemical_formula_sum            'C23 H15 F9 N4 O2 Pd'
_chemical_formula_weight         656.79
_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'
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'
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      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                   13.8775(5)
_cell_length_b                   22.4973(9)
_cell_length_c                   16.1759(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.334(4)
_cell_angle_gamma                90
_cell_volume                     5019.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4790
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69215
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8220
_reflns_number_total             10245
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00106(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+3.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F7'(0.5) F8'(0.5) F9'(0.5) F16'(0.5)
 F17'(0.5) F18'(0.5) F16(0.5) F17(0.5) F18(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), N5(H5A), N6(H6A), C27(H27),
 C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
  C43(H43), C44(H44)
;
_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 0.85193(2) 0.55536(2) 0.44713(2) 0.04342(10) Uani 1 1 d . . . . .
F1 F 1.0009(3) 0.69987(15) 0.2003(2) 0.1313(14) Uani 1 1 d . . . . .
F2 F 0.9326(3) 0.78316(12) 0.2057(2) 0.1337(14) Uani 1 1 d . . . . .
F3 F 0.8546(4) 0.70747(16) 0.1560(2) 0.1310(14) Uani 1 1 d . . . . .
F4 F 1.1951(2) 0.5375(3) 0.1451(2) 0.1592(19) Uani 1 1 d . . . . .
F5 F 1.1124(3) 0.55994(19) 0.24384(19) 0.1311(15) Uani 1 1 d . . . . .
F6 F 1.1026(3) 0.4735(2) 0.1922(2) 0.1279(14) Uani 1 1 d . . . . .
O1 O 0.8091(2) 0.58182(13) 0.55944(15) 0.0599(7) Uani 1 1 d . . . . .
O2 O 0.6496(3) 0.57835(18) 0.5220(2) 0.0888(11) Uani 1 1 d . . . . .
N1 N 0.8860(2) 0.60744(13) 0.26463(18) 0.0532(8) Uani 1 1 d . . . . .
H1 H 0.881027 0.620060 0.214158 0.064 Uiso 1 1 calc R U . . .
N2 N 0.9127(2) 0.51779(13) 0.20404(17) 0.0501(8) Uani 1 1 d . . . . .
H2 H 0.909192 0.479649 0.205553 0.060 Uiso 1 1 calc R U . . .
N3 N 0.8938(2) 0.52208(12) 0.34432(16) 0.0414(7) Uani 1 1 d . . . . .
N4 N 0.8613(2) 0.46590(13) 0.48412(17) 0.0458(7) Uani 1 1 d . . . . .
C1 C 0.8976(3) 0.54808(15) 0.2738(2) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.8810(3) 0.65132(15) 0.3252(2) 0.0480(9) Uani 1 1 d . . . . .
C3 C 0.8621(3) 0.63780(15) 0.4059(2) 0.0454(8) Uani 1 1 d . . . . .
C4 C 0.8568(3) 0.68562(17) 0.4599(2) 0.0576(10) Uani 1 1 d . . . . .
H4 H 0.845599 0.677829 0.514519 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8672(4) 0.74332(19) 0.4366(3) 0.0740(13) Uani 1 1 d . . . . .
H5 H 0.861817 0.773905 0.474524 0.089 Uiso 1 1 calc R U . . .
C6 C 0.8855(4) 0.75581(19) 0.3575(3) 0.0750(13) Uani 1 1 d . . . . .
H6 H 0.892922 0.795083 0.341384 0.090 Uiso 1 1 calc R U . . .
C7 C 0.8932(3) 0.71062(18) 0.3013(3) 0.0631(11) Uani 1 1 d . . . . .
C8 C 0.9208(6) 0.7261(2) 0.2172(4) 0.0933(18) Uani 1 1 d . . . . .
C9 C 0.9340(3) 0.54469(15) 0.1279(2) 0.0446(8) Uani 1 1 d . . . . .
C10 C 0.8588(3) 0.56197(18) 0.0700(2) 0.0583(10) Uani 1 1 d . . . . .
H10 H 0.794865 0.557189 0.080853 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8796(4) 0.5865(2) -0.0045(3) 0.0707(12) Uani 1 1 d . . . . .
H11 H 0.829185 0.598706 -0.043460 0.085 Uiso 1 1 calc R U . . .
C12 C 0.9722(4) 0.59291(19) -0.0212(3) 0.0710(13) Uani 1 1 d . . . . .
H12 H 0.985177 0.609375 -0.071551 0.085 Uiso 1 1 calc R U . . .
C13 C 1.0464(4) 0.5754(2) 0.0352(3) 0.0718(13) Uani 1 1 d . . . . .
H13 H 1.109918 0.579610 0.022976 0.086 Uiso 1 1 calc R U . . .
C14 C 1.0285(3) 0.55130(18) 0.1109(2) 0.0557(10) Uani 1 1 d . . . . .
C15 C 1.1098(4) 0.5307(4) 0.1717(3) 0.0928(18) Uani 1 1 d . . . . .
C16 C 0.9165(3) 0.45848(17) 0.3482(2) 0.0584(10) Uani 1 1 d . . . . .
H16A H 0.983993 0.452856 0.339493 0.070 Uiso 1 1 calc R U . . .
H16B H 0.877021 0.438128 0.303708 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8991(3) 0.43144(16) 0.4295(2) 0.0458(8) Uani 1 1 d . . . . .
C18 C 0.9197(3) 0.37230(17) 0.4448(2) 0.0584(10) Uani 1 1 d . . . . .
H18 H 0.946751 0.349074 0.405755 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8994(3) 0.34855(19) 0.5190(3) 0.0664(12) Uani 1 1 d . . . . .
H19 H 0.912254 0.308682 0.530750 0.080 Uiso 1 1 calc R U . . .
C20 C 0.8604(3) 0.3835(2) 0.5754(3) 0.0695(12) Uani 1 1 d . . . . .
H20 H 0.845976 0.367762 0.625689 0.083 Uiso 1 1 calc R U . . .
C21 C 0.8429(3) 0.44202(19) 0.5570(2) 0.0618(11) Uani 1 1 d . . . . .
H21 H 0.817411 0.466070 0.596052 0.074 Uiso 1 1 calc R U . . .
C22 C 0.7210(4) 0.58682(18) 0.5693(2) 0.0578(10) Uani 1 1 d . . . . .
C23 C 0.7041(5) 0.6063(3) 0.6578(3) 0.0889(18) Uani 1 1 d . . . . .
F7 F 0.7703(14) 0.6322(11) 0.6993(12) 0.144(10) Uani 0.5 1 d . . P A 1
F8 F 0.6263(12) 0.6309(11) 0.6640(10) 0.147(9) Uani 0.5 1 d . . P A 1
F9 F 0.6996(14) 0.5513(5) 0.7030(5) 0.138(4) Uani 0.5 1 d . . P A 1
F7' F 0.6877(19) 0.6683(6) 0.6506(9) 0.170(6) Uani 0.5 1 d . . P A 2
F8' F 0.6284(13) 0.5880(12) 0.6823(9) 0.151(7) Uani 0.5 1 d . . P A 2
F9' F 0.7775(16) 0.6062(10) 0.7094(8) 0.125(9) Uani 0.5 1 d . . P A 2
Pd2 Pd 0.66234(2) 0.43537(2) 0.23016(2) 0.05434(11) Uani 1 1 d . . . . .
F10 F 0.6302(4) 0.67841(18) 0.1194(3) 0.1578(18) Uani 1 1 d . . . . .
F11 F 0.4867(3) 0.65356(19) 0.1018(3) 0.1486(17) Uani 1 1 d . . . . .
F12 F 0.5575(4) 0.6729(2) -0.0021(2) 0.179(2) Uani 1 1 d . . . . .
F13 F 0.2958(2) 0.6389(2) 0.2587(3) 0.1652(18) Uani 1 1 d . . . . .
F14 F 0.4016(2) 0.57662(17) 0.2324(2) 0.1138(11) Uani 1 1 d . . . . .
F15 F 0.3640(3) 0.5859(2) 0.3529(3) 0.1558(17) Uani 1 1 d . . . . .
O3 O 0.7111(2) 0.36541(13) 0.16544(19) 0.0706(8) Uani 1 1 d . . . . .
O4 O 0.8643(2) 0.39506(12) 0.16176(18) 0.0667(8) Uani 1 1 d . . . . .
N5 N 0.6137(3) 0.57568(16) 0.2151(2) 0.0614(9) Uani 1 1 d . . . . .
H5A H 0.619413 0.613741 0.214973 0.074 Uiso 1 1 calc R U . . .
N6 N 0.5803(3) 0.58926(16) 0.3494(2) 0.0662(10) Uani 1 1 d . . . . .
H6A H 0.583913 0.576433 0.399775 0.079 Uiso 1 1 calc R U . . .
N7 N 0.6126(2) 0.49481(15) 0.30344(19) 0.0555(8) Uani 1 1 d . . . . .
N8 N 0.6616(2) 0.38235(16) 0.3368(2) 0.0608(9) Uani 1 1 d . . . . .
C24 C 0.6027(3) 0.5511(2) 0.2895(2) 0.0561(10) Uani 1 1 d . . . . .
C25 C 0.6172(3) 0.5479(2) 0.1378(2) 0.0605(11) Uani 1 1 d . . . . .
C26 C 0.6400(3) 0.4878(2) 0.1320(2) 0.0565(10) Uani 1 1 d . . . . .
C27 C 0.6431(3) 0.4653(2) 0.0518(3) 0.0725(13) Uani 1 1 d . . . . .
H27 H 0.657060 0.425202 0.045478 0.087 Uiso 1 1 calc R U . . .
C28 C 0.6264(4) 0.5000(3) -0.0180(3) 0.0906(18) Uani 1 1 d . . . . .
H28 H 0.630442 0.483381 -0.070138 0.109 Uiso 1 1 calc R U . . .
C29 C 0.6042(4) 0.5581(3) -0.0114(3) 0.0874(17) Uani 1 1 d . . . . .
H29 H 0.593009 0.581363 -0.058998 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5981(3) 0.5829(3) 0.0659(3) 0.0748(13) Uani 1 1 d . . . . .
C31 C 0.5700(6) 0.6461(3) 0.0695(4) 0.108(2) Uani 1 1 d . . . . .
C32 C 0.5514(3) 0.6490(2) 0.3340(2) 0.0626(11) Uani 1 1 d . . . . .
C33 C 0.6177(4) 0.6939(2) 0.3500(3) 0.0886(16) Uani 1 1 d . . . . .
H33 H 0.681735 0.684964 0.368898 0.106 Uiso 1 1 calc R U . . .
C34 C 0.5894(5) 0.7527(3) 0.3379(4) 0.108(2) Uani 1 1 d . . . . .
H34 H 0.634610 0.783110 0.348179 0.129 Uiso 1 1 calc R U . . .
C35 C 0.4958(5) 0.7659(3) 0.3111(4) 0.1021(19) Uani 1 1 d . . . . .
H35 H 0.476488 0.805264 0.303825 0.123 Uiso 1 1 calc R U . . .
C36 C 0.4303(4) 0.7213(3) 0.2948(3) 0.0966(18) Uani 1 1 d . . . . .
H36 H 0.366433 0.730885 0.276050 0.116 Uiso 1 1 calc R U . . .
C37 C 0.4557(3) 0.6631(2) 0.3053(3) 0.0708(13) Uani 1 1 d . . . . .
C38 C 0.3807(4) 0.6160(3) 0.2869(4) 0.0949(18) Uani 1 1 d . . . . .
C39 C 0.5905(4) 0.4719(2) 0.3839(3) 0.0716(12) Uani 1 1 d . . . . .
H39A H 0.522486 0.478783 0.389467 0.086 Uiso 1 1 calc R U . . .
H39B H 0.628440 0.493525 0.428050 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6116(3) 0.4071(2) 0.3936(3) 0.0652(11) Uani 1 1 d . . . . .
C41 C 0.5824(4) 0.3747(3) 0.4587(3) 0.0887(16) Uani 1 1 d . . . . .
H41 H 0.546865 0.392739 0.497186 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6057(5) 0.3166(3) 0.4662(3) 0.1010(18) Uani 1 1 d . . . . .
H42 H 0.585051 0.293933 0.508984 0.121 Uiso 1 1 calc R U . . .
C43 C 0.6605(4) 0.2914(2) 0.4098(3) 0.0909(16) Uani 1 1 d . . . . .
H43 H 0.679943 0.251894 0.415138 0.109 Uiso 1 1 calc R U . . .
C44 C 0.6857(4) 0.3251(2) 0.3459(3) 0.0746(13) Uani 1 1 d . . . . .
H44 H 0.721253 0.307637 0.306913 0.089 Uiso 1 1 calc R U . . .
C45 C 0.7966(3) 0.36173(17) 0.1487(2) 0.0555(10) Uani 1 1 d . . . . .
C46 C 0.8151(5) 0.3028(2) 0.1057(4) 0.0915(19) Uani 1 1 d . . . . .
F16' F 0.7649(14) 0.2614(5) 0.1169(15) 0.127(8) Uani 0.5 1 d . . P B 1
F17' F 0.788(2) 0.3138(5) 0.0201(7) 0.166(6) Uani 0.5 1 d . . P B 1
F18' F 0.9080(13) 0.2902(9) 0.1101(17) 0.165(11) Uani 0.5 1 d . . P B 1
F16 F 0.8352(19) 0.2593(5) 0.1703(9) 0.162(6) Uani 0.5 1 d . . P B 2
F17 F 0.7447(13) 0.2800(11) 0.066(2) 0.191(10) Uani 0.5 1 d . . P B 2
F18 F 0.8835(15) 0.3020(7) 0.0638(14) 0.123(8) Uani 0.5 1 d . . P B 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 O1 2.061(2) . ?
Pd1 N3 1.969(3) . ?
Pd1 N4 2.100(3) . ?
Pd1 C3 1.981(4) . ?
F1 C8 1.314(7) . ?
F2 C8 1.310(5) . ?
F3 C8 1.342(7) . ?
F4 C15 1.312(6) . ?
F5 C15 1.337(6) . ?
F6 C15 1.336(7) . ?
O1 C22 1.255(5) . ?
O2 C22 1.199(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.351(4) . ?
N1 C2 1.398(4) . ?
N2 H2 0.8600 . ?
N2 C1 1.354(4) . ?
N2 C9 1.432(4) . ?
N3 C1 1.288(4) . ?
N3 C16 1.465(4) . ?
N4 C17 1.326(4) . ?
N4 C21 1.346(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.404(5) . ?
C3 C4 1.393(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(6) . ?
C7 C8 1.494(7) . ?
C9 C10 1.379(5) . ?
C9 C14 1.378(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.350(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(6) . ?
C14 C15 1.487(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.494(5) . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.539(6) . ?
C23 F7 1.225(18) . ?
C23 F8 1.227(14) . ?
C23 F9 1.442(12) . ?
C23 F7' 1.416(14) . ?
C23 F8' 1.234(15) . ?
C23 F9' 1.245(17) . ?
Pd2 O3 2.046(3) . ?
Pd2 N7 1.962(3) . ?
Pd2 N8 2.098(4) . ?
Pd2 C26 1.975(4) . ?
F10 C31 1.314(8) . ?
F11 C31 1.330(8) . ?
F12 C31 1.301(6) . ?
F13 C38 1.320(6) . ?
F14 C38 1.304(6) . ?
F15 C38 1.305(7) . ?
O3 C45 1.248(5) . ?
O4 C45 1.203(4) . ?
N5 H5A 0.8600 . ?
N5 C24 1.349(5) . ?
N5 C25 1.404(5) . ?
N6 H6A 0.8600 . ?
N6 C24 1.356(5) . ?
N6 C32 1.418(5) . ?
N7 C24 1.291(5) . ?
N7 C39 1.464(5) . ?
N8 C40 1.334(5) . ?
N8 C44 1.334(6) . ?
C25 C26 1.394(6) . ?
C25 C30 1.405(6) . ?
C26 C27 1.398(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(7) . ?
C30 C31 1.478(8) . ?
C32 C33 1.372(7) . ?
C32 C37 1.394(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.356(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.362(7) . ?
C37 C38 1.493(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.491(6) . ?
C40 C41 1.377(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.349(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.359(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.531(6) . ?
C46 F16' 1.190(11) . ?
C46 F17' 1.416(15) . ?
C46 F18' 1.315(17) . ?
C46 F16 1.437(13) . ?
C46 F17 1.221(16) . ?
C46 F18 1.226(13) . ?

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
F7'b C23 C22 104.1(7) . . ?
F7a C23 C22 117.6(10) . . ?
F9'b C23 C22 115.2(10) . . ?
O1 Pd1 N4 92.32(11) . . ?
F8a C23 C22 115.6(8) . . ?
N3 Pd1 O1 174.36(11) . . ?
F8'b C23 C22 115.3(9) . . ?
N3 Pd1 N4 82.04(11) . . ?
N3 Pd1 C3 91.90(13) . . ?
F9a C23 C22 104.3(6) . . ?
F7a C23 F8 110.7(14) . . ?
F8a C23 F9 105.0(12) . . ?
F7a C23 F9 101.6(12) . . ?
F9'b C23 F7' 99.7(12) . . ?
F8'b C23 F7' 102.7(12) . . ?
C3 Pd1 O1 93.69(13) . . ?
C3 Pd1 N4 171.43(13) . . ?
C22 O1 Pd1 121.2(3) . . ?
C1 N1 H1 115.3 . . ?
C1 N1 C2 129.5(3) . . ?
C2 N1 H1 115.3 . . ?
C1 N2 H2 117.6 . . ?
C1 N2 C9 124.7(3) . . ?
C9 N2 H2 117.6 . . ?
C1 N3 Pd1 128.3(2) . . ?
C1 N3 C16 116.8(3) . . ?
C16 N3 Pd1 114.7(2) . . ?
C17 N4 Pd1 112.8(2) . . ?
C17 N4 C21 118.5(3) . . ?
C21 N4 Pd1 128.4(3) . . ?
N1 C1 N2 115.7(3) . . ?
N3 C1 N1 122.0(3) . . ?
N3 C1 N2 122.3(3) . . ?
N1 C2 C7 117.5(3) . . ?
C3 C2 N1 122.1(3) . . ?
C3 C2 C7 120.4(3) . . ?
C2 C3 Pd1 123.2(2) . . ?
C4 C3 Pd1 120.1(3) . . ?
C4 C3 C2 116.6(3) . . ?
F8'b C23 F9' 116.5(14) . . ?
F18b C46 C45 116.3(8) . . ?
F16b C46 C45 106.8(7) . . ?
F16'a C46 C45 118.6(7) . . ?
F18'a C46 C45 112.1(10) . . ?
F17b C46 C45 116.0(10) . . ?
F17'a C46 C45 104.7(7) . . ?
F16'a C46 F17' 100.9(11) . . ?
F18'a C46 F17' 104.0(10) . . ?
F16'a C46 F18' 114.2(13) . . ?
F18b C46 F16 107.0(12) . . ?
F17b C46 F16 100.0(13) . . ?
F17b C46 F18 109.1(13) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.2(4) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C8 121.5(4) . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 C8 118.4(4) . . ?
F1 C8 F3 103.4(5) . . ?
F1 C8 C7 113.1(5) . . ?
F2 C8 F1 106.7(5) . . ?
F2 C8 F3 106.7(5) . . ?
F2 C8 C7 114.0(4) . . ?
F3 C8 C7 112.1(5) . . ?
C10 C9 N2 119.4(3) . . ?
C14 C9 N2 120.6(4) . . ?
C14 C9 C10 119.9(3) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.0(4) . . ?
C9 C14 C15 120.3(4) . . ?
C13 C14 C15 120.7(4) . . ?
F4 C15 F5 106.9(5) . . ?
F4 C15 F6 106.8(6) . . ?
F4 C15 C14 113.1(5) . . ?
F5 C15 C14 111.7(5) . . ?
F6 C15 F5 104.7(5) . . ?
F6 C15 C14 113.1(5) . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.3(3) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N4 C17 C16 117.6(3) . . ?
N4 C17 C18 122.4(3) . . ?
C18 C17 C16 120.0(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
N4 C21 C20 121.9(4) . . ?
N4 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O1 C22 C23 113.3(4) . . ?
O2 C22 O1 130.7(4) . . ?
O2 C22 C23 116.0(4) . . ?
O3 Pd2 N8 90.87(13) . . ?
N7 Pd2 O3 172.50(13) . . ?
N7 Pd2 N8 81.77(14) . . ?
N7 Pd2 C26 92.54(15) . . ?
C26 Pd2 O3 94.55(15) . . ?
C26 Pd2 N8 170.41(14) . . ?
C45 O3 Pd2 122.5(2) . . ?
C24 N5 H5A 115.4 . . ?
C24 N5 C25 129.2(4) . . ?
C25 N5 H5A 115.4 . . ?
C24 N6 H6A 118.1 . . ?
C24 N6 C32 123.9(4) . . ?
C32 N6 H6A 118.1 . . ?
C24 N7 Pd2 127.0(3) . . ?
C24 N7 C39 118.1(3) . . ?
C39 N7 Pd2 114.8(3) . . ?
C40 N8 Pd2 112.3(3) . . ?
C44 N8 Pd2 128.0(3) . . ?
C44 N8 C40 118.1(4) . . ?
N5 C24 N6 115.9(4) . . ?
N7 C24 N5 122.5(3) . . ?
N7 C24 N6 121.7(4) . . ?
N5 C25 C30 117.7(4) . . ?
C26 C25 N5 121.5(4) . . ?
C26 C25 C30 120.8(4) . . ?
C25 C26 Pd2 122.8(3) . . ?
C25 C26 C27 116.4(4) . . ?
C27 C26 Pd2 120.8(4) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C31 122.2(4) . . ?
C29 C30 C25 119.8(5) . . ?
C29 C30 C31 117.9(5) . . ?
F10 C31 F11 102.1(6) . . ?
F10 C31 C30 113.8(6) . . ?
F11 C31 C30 112.4(6) . . ?
F12 C31 F10 107.7(7) . . ?
F12 C31 F11 104.8(6) . . ?
F12 C31 C30 114.9(6) . . ?
C33 C32 N6 119.6(4) . . ?
C33 C32 C37 119.3(4) . . ?
C37 C32 N6 121.0(4) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C38 121.4(5) . . ?
C36 C37 C32 119.0(5) . . ?
C36 C37 C38 119.6(5) . . ?
F13 C38 C37 111.5(6) . . ?
F14 C38 F13 106.7(5) . . ?
F14 C38 F15 105.9(6) . . ?
F14 C38 C37 114.5(4) . . ?
F15 C38 F13 104.6(5) . . ?
F15 C38 C37 112.9(5) . . ?
N7 C39 H39A 109.1 . . ?
N7 C39 H39B 109.1 . . ?
N7 C39 C40 112.3(3) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N8 C40 C39 116.5(4) . . ?
N8 C40 C41 121.6(4) . . ?
C41 C40 C39 121.9(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.0(5) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 H43 120.6 . . ?
N8 C44 C43 122.7(5) . . ?
N8 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
O3 C45 C46 111.5(4) . . ?
O4 C45 O3 131.6(4) . . ?
O4 C45 C46 116.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C22 O2 0.2(7) . . . . ?
Pd1 O1 C22 C23 179.3(4) . . . . ?
Pd1 N3 C1 N1 10.5(5) . . . . ?
Pd1 N3 C1 N2 -169.0(3) . . . . ?
Pd1 N3 C16 C17 2.3(5) . . . . ?
Pd1 N4 C17 C16 -7.6(4) . . . . ?
Pd1 N4 C17 C18 174.1(3) . . . . ?
Pd1 N4 C21 C20 -174.0(3) . . . . ?
Pd1 C3 C4 C5 177.2(3) . . . . ?
O1 C22 C23 F7a 22.4(17) . . . . ?
O1 C22 C23 F8'b -149.8(16) . . . . ?
O1 C22 C23 F8a 156.1(16) . . . . ?
O1 C22 C23 F7'b 98.5(13) . . . . ?
O1 C22 C23 F9a -89.1(10) . . . . ?
O1 C22 C23 F9'b -9.5(14) . . . . ?
O2 C22 C23 F9'b 169.6(13) . . . . ?
O2 C22 C23 F8'b 29.4(17) . . . . ?
O2 C22 C23 F8a -24.7(18) . . . . ?
O2 C22 C23 F7a -158.4(15) . . . . ?
O2 C22 C23 F7'b -82.3(13) . . . . ?
O2 C22 C23 F9a 90.1(10) . . . . ?
N1 C2 C3 Pd1 5.7(5) . . . . ?
N1 C2 C3 C4 -178.6(4) . . . . ?
N1 C2 C7 C6 177.7(4) . . . . ?
N1 C2 C7 C8 -6.3(7) . . . . ?
N2 C9 C10 C11 -178.3(4) . . . . ?
N2 C9 C14 C13 177.5(3) . . . . ?
N2 C9 C14 C15 -0.2(6) . . . . ?
N3 C16 C17 N4 3.8(5) . . . . ?
N3 C16 C17 C18 -177.9(3) . . . . ?
N4 C17 C18 C19 0.6(6) . . . . ?
C1 N1 C2 C3 -17.4(6) . . . . ?
C1 N1 C2 C7 164.3(4) . . . . ?
C1 N2 C9 C10 -87.6(5) . . . . ?
C1 N2 C9 C14 94.9(4) . . . . ?
C1 N3 C16 C17 -173.5(3) . . . . ?
C2 N1 C1 N2 -171.5(4) . . . . ?
C2 N1 C1 N3 9.0(6) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C2 C7 C8 F1 -55.4(7) . . . . ?
C2 C7 C8 F2 -177.7(5) . . . . ?
C2 C7 C8 F3 61.0(7) . . . . ?
C3 C2 C7 C6 -0.6(7) . . . . ?
C3 C2 C7 C8 175.4(5) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 C2 0.7(7) . . . . ?
C5 C6 C7 C8 -175.4(5) . . . . ?
C6 C7 C8 F1 120.6(5) . . . . ?
C6 C7 C8 F2 -1.6(8) . . . . ?
C6 C7 C8 F3 -123.0(5) . . . . ?
C7 C2 C3 Pd1 -176.1(3) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C9 N2 C1 N1 11.7(5) . . . . ?
C9 N2 C1 N3 -168.8(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C9 C14 C15 F4 177.0(5) . . . . ?
C9 C14 C15 F5 -62.3(7) . . . . ?
C9 C14 C15 F6 55.4(6) . . . . ?
C10 C9 C14 C13 0.0(6) . . . . ?
C10 C9 C14 C15 -177.7(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C9 0.7(6) . . . . ?
C12 C13 C14 C15 178.4(5) . . . . ?
C13 C14 C15 F4 -0.6(8) . . . . ?
C13 C14 C15 F5 120.0(5) . . . . ?
C13 C14 C15 F6 -122.2(5) . . . . ?
C14 C9 C10 C11 -0.8(6) . . . . ?
C16 N3 C1 N1 -174.4(3) . . . . ?
C16 N3 C1 N2 6.2(5) . . . . ?
C16 C17 C18 C19 -177.7(4) . . . . ?
C17 N4 C21 C20 -1.1(6) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C21 -0.5(7) . . . . ?
C19 C20 C21 N4 1.3(7) . . . . ?
C21 N4 C17 C16 178.5(4) . . . . ?
C21 N4 C17 C18 0.2(6) . . . . ?
Pd2 O3 C45 O4 -2.8(7) . . . . ?
Pd2 O3 C45 C46 175.7(4) . . . . ?
Pd2 N7 C24 N5 9.4(6) . . . . ?
Pd2 N7 C24 N6 -170.6(3) . . . . ?
Pd2 N7 C39 C40 0.5(5) . . . . ?
Pd2 N8 C40 C39 -16.6(5) . . . . ?
Pd2 N8 C40 C41 164.4(4) . . . . ?
Pd2 N8 C44 C43 -163.3(4) . . . . ?
Pd2 C26 C27 C28 178.9(4) . . . . ?
N5 C25 C26 Pd2 3.4(6) . . . . ?
N5 C25 C26 C27 -178.8(4) . . . . ?
N5 C25 C30 C29 177.6(4) . . . . ?
N5 C25 C30 C31 -3.2(7) . . . . ?
N6 C32 C33 C34 -177.8(5) . . . . ?
N6 C32 C37 C36 177.2(4) . . . . ?
N6 C32 C37 C38 -2.0(6) . . . . ?
N7 C39 C40 N8 11.2(6) . . . . ?
N7 C39 C40 C41 -169.9(4) . . . . ?
N8 C40 C41 C42 0.9(8) . . . . ?
C24 N5 C25 C26 -20.9(7) . . . . ?
C24 N5 C25 C30 159.9(4) . . . . ?
C24 N6 C32 C33 -99.8(5) . . . . ?
C24 N6 C32 C37 82.1(6) . . . . ?
C24 N7 C39 C40 -176.1(4) . . . . ?
C25 N5 C24 N6 -165.8(4) . . . . ?
C25 N5 C24 N7 14.2(7) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C25 C30 C31 F10 53.2(8) . . . . ?
C25 C30 C31 F11 -62.2(8) . . . . ?
C25 C30 C31 F12 178.1(6) . . . . ?
C26 C25 C30 C29 -1.6(7) . . . . ?
C26 C25 C30 C31 177.6(5) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C27 C28 C29 C30 -0.1(8) . . . . ?
C28 C29 C30 C25 1.5(8) . . . . ?
C28 C29 C30 C31 -177.8(6) . . . . ?
C29 C30 C31 F10 -127.5(6) . . . . ?
C29 C30 C31 F11 117.0(6) . . . . ?
C29 C30 C31 F12 -2.6(10) . . . . ?
C30 C25 C26 Pd2 -177.4(3) . . . . ?
C30 C25 C26 C27 0.4(6) . . . . ?
C32 N6 C24 N5 12.0(6) . . . . ?
C32 N6 C24 N7 -168.0(4) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C32 C37 C38 F13 -178.6(4) . . . . ?
O3 C45 C46 F16b -83.2(13) . . . . ?
O3 C45 C46 F16'a -24.5(18) . . . . ?
O3 C45 C46 F18'a -161.0(14) . . . . ?
O3 C45 C46 F17b 27(2) . . . . ?
O3 C45 C46 F18b 157.5(16) . . . . ?
O3 C45 C46 F17'a 86.9(13) . . . . ?
O4 C45 C46 F18'a 17.7(16) . . . . ?
O4 C45 C46 F17b -154(2) . . . . ?
O4 C45 C46 F18b -23.8(17) . . . . ?
O4 C45 C46 F16'a 154.2(16) . . . . ?
O4 C45 C46 F17'a -94.4(13) . . . . ?
O4 C45 C46 F16b 95.5(12) . . . . ?
C32 C37 C38 F14 -57.3(7) . . . . ?
C32 C37 C38 F15 64.0(6) . . . . ?
C33 C32 C37 C36 -0.9(7) . . . . ?
C33 C32 C37 C38 179.9(5) . . . . ?
C33 C34 C35 C36 -1.1(10) . . . . ?
C34 C35 C36 C37 0.5(10) . . . . ?
C35 C36 C37 C32 0.5(8) . . . . ?
C35 C36 C37 C38 179.7(5) . . . . ?
C36 C37 C38 F13 2.2(7) . . . . ?
C36 C37 C38 F14 123.5(6) . . . . ?
C36 C37 C38 F15 -115.2(6) . . . . ?
C37 C32 C33 C34 0.3(8) . . . . ?
C39 N7 C24 N5 -174.5(4) . . . . ?
C39 N7 C24 N6 5.4(6) . . . . ?
C39 C40 C41 C42 -178.0(5) . . . . ?
C40 N8 C44 C43 0.8(7) . . . . ?
C40 C41 C42 C43 1.7(9) . . . . ?
C41 C42 C43 C44 -2.9(9) . . . . ?
C42 C43 C44 N8 1.7(8) . . . . ?
C44 N8 C40 C39 176.9(4) . . . . ?
C44 N8 C40 C41 -2.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_Complex-6           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         27 Note  
RESPONSE: The Theta(Min) is 3.8640 Deg. All Reflections with a
Theta Value below 3.8640 Deg are Excluded.
;
####################################################################### 
# 
# 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_Complex-5
_database_code_depnum_ccdc_archive 'CCDC 2297103'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-21 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N4 O2 Pd, 0.5(C5 H9 O2), 0.5[C7H8]'
_chemical_formula_sum            'C32 H38.50 N4 O3 Pd'
_chemical_formula_weight         633.57
_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'
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      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                   11.8433(3)
_cell_length_b                   18.0831(5)
_cell_length_c                   29.6288(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.847(2)
_cell_angle_gamma                90
_cell_volume                     6344.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3670
_cell_measurement_theta_min      3.5570
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pale-Yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81137
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8319
_reflns_number_total             11155
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+8.3572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C13-C12 = C11-C10 = C9-C14
 1.39 with sigma of 0.02
 C62-C61 = C63-C61
 1.34 with sigma of 0.02
 C64-C61
 1.33 with sigma of 0.02
 O5-C60
 1.25 with sigma of 0.02
 O6-C60
 1.24 with sigma of 0.02
 C60-C61
 1.55 with sigma of 0.02
 C62-C64 = C64-C63
 2.16 with sigma of 0.04
 C62-C63
 2.15 with sigma of 0.04
 C62-C60
 2.37 with sigma of 0.04
 C64-C60
 2.42 with sigma of 0.04
 C63-C60
 2.39 with sigma of 0.04
 O5-O6
 2.25 with sigma of 0.04
 O5-C61
 2.38 with sigma of 0.04
 O6-C61
 2.35 with sigma of 0.04
 C12-C13 \\sim C14-C9 \\sim C10-C11
 with sigma of 0.02
 C61-C62 \\sim C61-C64 \\sim C61-C63
 with sigma of 0.02
 C60-C62 \\sim C60-C64 \\sim C60-C63
 with sigma of 0.04
 C62-C64 \\sim C64-C63 \\sim C63-C62
 with sigma of 0.04
 C60-O6 \\sim C60-O5
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 C64-C61 \\sim C64A-C61A
 with sigma of 0.02
 C63-C61 \\sim C63A-C61A
 with sigma of 0.02
 C62-C64 \\sim C62A-C64A
 with sigma of 0.04
 C62-C63 \\sim C62A-C63A
 with sigma of 0.04
 C64-C63 \\sim C64A-C63A
 with sigma of 0.04
2. Restrained planarity
 C60, C61, O5, O6
 with sigma of 0.1
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 1.4A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 1.4A
C62 \\sim C64 \\sim C63 \\sim O5 \\sim O6 \\sim C60 \\sim C61: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C61A \\sim C62A \\sim C64A \\sim C63A \\sim C61 \\sim C62 \\sim C64 \\sim C63
\\sim C60 \\sim O5 \\sim O6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C64A \\sim C61A \\sim C62A \\sim C63A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 C62, C64, C63, O5, O6, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C62, C61, C64, C63, C60, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C62A, C61A, C64A, C63A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C61A)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(1)
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C61)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C42(H42A,H42B)
7.b Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C62A(H62D,H62E,
 H62F), C64A(H64D,H64E,H64F), C63A(H63D,H63E,H63F)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C10(H10),
 C11(H11), C18(H18), C19(H19), C20(H20), C21(H21), N5(H5A), N6(H6A), C30(H30),
 C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
  C46(H46), C47(H47)
7.d Fitted hexagon refined as free rotating group:
 C12(C13,C14,C9,C10,C11)
7.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_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 0.86475(3) 0.77105(2) 0.71352(2) 0.05200(12) Uani 1 1 d . U . . .
O1 O 0.8926(3) 0.8076(2) 0.64931(11) 0.0676(9) Uani 1 1 d . U . . .
O2 O 0.7408(3) 0.75458(19) 0.61892(11) 0.0690(10) Uani 1 1 d . U . . .
N1 N 0.9737(3) 0.6596(2) 0.78909(13) 0.0599(10) Uani 1 1 d . U . . .
H1 H 0.996774 0.626550 0.807945 0.072 Uiso 1 1 calc R U . . .
N2 N 0.8571(3) 0.6901(2) 0.84734(12) 0.0583(10) Uani 1 1 d . U . . .
H2 H 0.790285 0.702802 0.855217 0.070 Uiso 1 1 calc R U . . .
N3 N 0.8326(3) 0.7468(2) 0.77694(12) 0.0510(9) Uani 1 1 d . U . . .
N4 N 0.7253(3) 0.8420(2) 0.72310(13) 0.0549(9) Uani 1 1 d . U . . .
C1 C 0.8856(4) 0.7005(3) 0.80330(16) 0.0498(11) Uani 1 1 d . U . . .
C2 C 1.0339(4) 0.6622(3) 0.74859(17) 0.0572(12) Uani 1 1 d . U . . .
C3 C 1.0002(4) 0.7064(3) 0.71243(16) 0.0567(12) Uani 1 1 d . U . . .
C4 C 1.0688(5) 0.7047(3) 0.67496(19) 0.0774(16) Uani 1 1 d . U . . .
H4 H 1.050081 0.734302 0.650285 0.093 Uiso 1 1 calc R U . . .
C5 C 1.1640(5) 0.6609(4) 0.6729(2) 0.095(2) Uani 1 1 d . U . . .
H5 H 1.208175 0.660965 0.647199 0.114 Uiso 1 1 calc R U . . .
C6 C 1.1929(5) 0.6171(4) 0.7091(2) 0.0926(19) Uani 1 1 d . U . . .
H6 H 1.256099 0.586672 0.707614 0.111 Uiso 1 1 calc R U . . .
C7 C 1.1294(5) 0.6177(3) 0.7475(2) 0.0732(15) Uani 1 1 d . U . . .
C8 C 1.1665(5) 0.5711(4) 0.7880(2) 0.104(2) Uani 1 1 d . U . . .
H8A H 1.187242 0.602967 0.812632 0.156 Uiso 1 1 calc R U . . .
H8B H 1.230214 0.541274 0.779919 0.156 Uiso 1 1 calc R U . . .
H8C H 1.105440 0.539595 0.796831 0.156 Uiso 1 1 calc R U . . .
C12 C 1.0678(4) 0.6003(3) 0.94715(12) 0.125(3) Uani 1 1 d DG U . . .
H12 H 1.114446 0.580142 0.969493 0.150 Uiso 1 1 calc R U . . .
C13 C 1.0997(3) 0.6647(3) 0.92513(14) 0.112(2) Uani 1 1 d DG U . . .
H13 H 1.167560 0.687670 0.932744 0.135 Uiso 1 1 calc R U . . .
C14 C 1.0300(3) 0.69479(19) 0.89173(13) 0.0781(15) Uani 1 1 d DG U . . .
C9 C 0.9285(3) 0.66046(19) 0.88035(10) 0.0576(12) Uani 1 1 d DG U . . .
C10 C 0.8967(3) 0.59604(19) 0.90237(13) 0.0820(16) Uani 1 1 d DG U . . .
H10 H 0.828747 0.573067 0.894755 0.098 Uiso 1 1 calc R U . . .
C11 C 0.9663(4) 0.5659(2) 0.93577(13) 0.116(2) Uani 1 1 d DG U . . .
H11 H 0.945037 0.522840 0.950499 0.139 Uiso 1 1 calc R U . . .
C15 C 1.0617(6) 0.7663(4) 0.8703(3) 0.128(3) Uani 1 1 d . U . . .
H15A H 1.122644 0.788498 0.887160 0.192 Uiso 1 1 calc R U . . .
H15B H 0.997786 0.798943 0.870034 0.192 Uiso 1 1 calc R U . . .
H15C H 1.085067 0.757430 0.839880 0.192 Uiso 1 1 calc R U . . .
C16 C 0.7434(4) 0.7892(3) 0.79783(16) 0.0594(12) Uani 1 1 d . U . . .
H16A H 0.774667 0.816807 0.823125 0.071 Uiso 1 1 calc R U . . .
H16B H 0.687009 0.755482 0.809414 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6877(4) 0.8420(3) 0.76517(17) 0.0558(12) Uani 1 1 d . U . . .
C18 C 0.6013(5) 0.8880(3) 0.77884(19) 0.0735(15) Uani 1 1 d . U . . .
H18 H 0.577595 0.887535 0.808615 0.088 Uiso 1 1 calc R U . . .
C19 C 0.5517(5) 0.9339(3) 0.7480(2) 0.0828(17) Uani 1 1 d . U . . .
H19 H 0.492578 0.964573 0.756351 0.099 Uiso 1 1 calc R U . . .
C20 C 0.5897(5) 0.9343(3) 0.7049(2) 0.0754(15) Uani 1 1 d . U . . .
H20 H 0.556797 0.965525 0.683494 0.090 Uiso 1 1 calc R U . . .
C21 C 0.6760(4) 0.8887(3) 0.69322(18) 0.0641(13) Uani 1 1 d . U . . .
H21 H 0.701891 0.889856 0.663737 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8260(4) 0.7929(3) 0.61655(17) 0.0575(12) Uani 1 1 d . U . . .
C23 C 0.8570(5) 0.8279(3) 0.57131(17) 0.0719(15) Uani 1 1 d . U . . .
C24 C 0.9761(6) 0.8512(7) 0.5703(3) 0.200(5) Uani 1 1 d . U . . .
H24A H 0.992146 0.882912 0.595581 0.300 Uiso 1 1 calc R U . . .
H24B H 0.989852 0.877491 0.542768 0.300 Uiso 1 1 calc R U . . .
H24C H 1.023980 0.808416 0.571885 0.300 Uiso 1 1 calc R U . . .
C25 C 0.8269(11) 0.7798(5) 0.5334(2) 0.214(5) Uani 1 1 d . U . . .
H25A H 0.878713 0.739043 0.532394 0.321 Uiso 1 1 calc R U . . .
H25B H 0.830591 0.807334 0.505796 0.321 Uiso 1 1 calc R U . . .
H25C H 0.751591 0.761437 0.537233 0.321 Uiso 1 1 calc R U . . .
C26 C 0.7888(8) 0.8970(5) 0.5658(3) 0.171(4) Uani 1 1 d . U . . .
H26A H 0.710270 0.885720 0.569628 0.257 Uiso 1 1 calc R U . . .
H26B H 0.799906 0.917021 0.536229 0.257 Uiso 1 1 calc R U . . .
H26C H 0.812327 0.932511 0.588125 0.257 Uiso 1 1 calc R U . . .
Pd2 Pd 0.60216(3) 0.60422(2) 0.78373(2) 0.04950(12) Uani 1 1 d . U . . .
O3 O 0.5380(3) 0.58388(18) 0.84649(10) 0.0609(9) Uani 1 1 d . U . . .
O4 O 0.6303(3) 0.6767(2) 0.87851(11) 0.0715(10) Uani 1 1 d . U . . .
N5 N 0.7941(3) 0.5465(2) 0.71452(13) 0.0611(10) Uani 1 1 d . U . . .
H5A H 0.849353 0.535448 0.697244 0.073 Uiso 1 1 calc R U . . .
N6 N 0.7352(3) 0.6108(2) 0.65205(13) 0.0624(11) Uani 1 1 d . U . . .
H6A H 0.708511 0.651576 0.641414 0.075 Uiso 1 1 calc R U . . .
N7 N 0.6423(3) 0.6262(2) 0.72051(12) 0.0507(9) Uani 1 1 d . U . . .
N8 N 0.4810(3) 0.6875(2) 0.77022(14) 0.0600(10) Uani 1 1 d . U . . .
C27 C 0.7211(4) 0.5954(2) 0.69671(15) 0.0519(11) Uani 1 1 d . U . . .
C28 C 0.7965(4) 0.5098(2) 0.75668(16) 0.0520(11) Uani 1 1 d . U . . .
C29 C 0.7183(4) 0.5255(2) 0.78958(15) 0.0503(10) Uani 1 1 d . U . . .
C30 C 0.7270(4) 0.4828(3) 0.82897(17) 0.0643(13) Uani 1 1 d . U . . .
H30 H 0.674629 0.489884 0.851648 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8106(5) 0.4309(3) 0.83512(19) 0.0787(16) Uani 1 1 d . U . . .
H31 H 0.814333 0.403956 0.861831 0.094 Uiso 1 1 calc R U . . .
C32 C 0.8880(5) 0.4186(3) 0.80234(19) 0.0695(14) Uani 1 1 d . U . . .
H32 H 0.945513 0.384330 0.807172 0.083 Uiso 1 1 calc R U . . .
C33 C 0.8815(4) 0.4569(3) 0.76188(17) 0.0598(12) Uani 1 1 d . U . . .
C34 C 0.9631(5) 0.4399(3) 0.7245(2) 0.0907(18) Uani 1 1 d . U . . .
H34A H 0.921802 0.424029 0.698111 0.136 Uiso 1 1 calc R U . . .
H34B H 1.013732 0.401329 0.734117 0.136 Uiso 1 1 calc R U . . .
H34C H 1.005674 0.483508 0.717529 0.136 Uiso 1 1 calc R U . . .
C35 C 0.7919(5) 0.5626(3) 0.62273(17) 0.0668(13) Uani 1 1 d . U . . .
C36 C 0.8867(6) 0.5864(4) 0.6018(2) 0.0945(19) Uani 1 1 d . U . . .
H36 H 0.915824 0.633059 0.608026 0.113 Uiso 1 1 calc R U . . .
C37 C 0.9397(7) 0.5407(5) 0.5710(3) 0.134(3) Uani 1 1 d . U . . .
H37 H 1.003454 0.556674 0.555879 0.161 Uiso 1 1 calc R U . . .
C38 C 0.8966(9) 0.4720(6) 0.5633(3) 0.138(3) Uani 1 1 d . U . . .
H38 H 0.932332 0.440837 0.543056 0.166 Uiso 1 1 calc R U . . .
C39 C 0.8042(8) 0.4484(4) 0.5841(3) 0.124(3) Uani 1 1 d . U . . .
H39 H 0.777352 0.400910 0.578392 0.148 Uiso 1 1 calc R U . . .
C40 C 0.7474(6) 0.4935(3) 0.6143(2) 0.0862(17) Uani 1 1 d . U . . .
C41 C 0.6435(7) 0.4651(4) 0.6370(3) 0.142(3) Uani 1 1 d . U . . .
H41A H 0.584843 0.501643 0.634953 0.212 Uiso 1 1 calc R U . . .
H41B H 0.660624 0.455000 0.668138 0.212 Uiso 1 1 calc R U . . .
H41C H 0.618607 0.420484 0.622351 0.212 Uiso 1 1 calc R U . . .
C42 C 0.5655(4) 0.6758(3) 0.69668(16) 0.0598(12) Uani 1 1 d . U . . .
H42A H 0.525950 0.648449 0.673122 0.072 Uiso 1 1 calc R U . . .
H42B H 0.608750 0.714578 0.682395 0.072 Uiso 1 1 calc R U . . .
C43 C 0.4816(4) 0.7098(3) 0.72719(17) 0.0607(12) Uani 1 1 d . U . . .
C44 C 0.4083(5) 0.7637(3) 0.7116(2) 0.0826(17) Uani 1 1 d . U . . .
H44 H 0.409666 0.779025 0.681678 0.099 Uiso 1 1 calc R U . . .
C45 C 0.3343(5) 0.7939(4) 0.7409(2) 0.100(2) Uani 1 1 d . U . . .
H45 H 0.284152 0.830197 0.730945 0.120 Uiso 1 1 calc R U . . .
C46 C 0.3332(5) 0.7713(4) 0.7849(2) 0.100(2) Uani 1 1 d . U . . .
H46 H 0.283161 0.791948 0.805206 0.119 Uiso 1 1 calc R U . . .
C47 C 0.4073(5) 0.7176(3) 0.7982(2) 0.0839(17) Uani 1 1 d . U . . .
H47 H 0.406361 0.701525 0.827998 0.101 Uiso 1 1 calc R U . . .
C48 C 0.5612(4) 0.6257(3) 0.88003(16) 0.0568(12) Uani 1 1 d . U . . .
C49 C 0.4990(5) 0.6093(4) 0.92364(18) 0.0834(17) Uani 1 1 d . U . . .
C50 C 0.5827(7) 0.5934(7) 0.9596(2) 0.208(5) Uani 1 1 d . U . . .
H50A H 0.619666 0.547345 0.953297 0.311 Uiso 1 1 calc R U . . .
H50B H 0.545257 0.589988 0.988039 0.311 Uiso 1 1 calc R U . . .
H50C H 0.637609 0.632363 0.960868 0.311 Uiso 1 1 calc R U . . .
C51 C 0.4393(9) 0.6814(5) 0.9375(3) 0.196(4) Uani 1 1 d . U . . .
H51A H 0.370387 0.669689 0.952576 0.293 Uiso 1 1 calc R U . . .
H51B H 0.422630 0.710358 0.911082 0.293 Uiso 1 1 calc R U . . .
H51C H 0.487812 0.709111 0.957513 0.293 Uiso 1 1 calc R U . . .
C52 C 0.4095(7) 0.5533(5) 0.9180(2) 0.155(4) Uani 1 1 d . U . . .
H52A H 0.355663 0.569862 0.895654 0.233 Uiso 1 1 calc R U . . .
H52B H 0.372141 0.546203 0.946226 0.233 Uiso 1 1 calc R U . . .
H52C H 0.442215 0.507448 0.908487 0.233 Uiso 1 1 calc R U . . .
C62 C 0.8189(11) 0.9021(10) 0.9484(7) 0.224(7) Uani 0.665(11) 1 d D U P A 1
H62A H 0.858811 0.896043 0.920645 0.336 Uiso 0.665(11) 1 calc R U P A 1
H62B H 0.852040 0.941813 0.965459 0.336 Uiso 0.665(11) 1 calc R U P A 1
H62C H 0.823525 0.857156 0.965573 0.336 Uiso 0.665(11) 1 calc R U P A 1
C64 C 0.6949(17) 0.9791(7) 0.9056(6) 0.204(6) Uani 0.665(11) 1 d D U P A 1
H64A H 0.739808 0.966942 0.879899 0.306 Uiso 0.665(11) 1 calc R U P A 1
H64B H 0.617796 0.986073 0.896062 0.306 Uiso 0.665(11) 1 calc R U P A 1
H64C H 0.722879 1.023807 0.919159 0.306 Uiso 0.665(11) 1 calc R U P A 1
C63 C 0.6389(16) 0.9283(10) 0.9788(6) 0.230(7) Uani 0.665(11) 1 d D U P A 1
H63A H 0.561641 0.939438 0.971248 0.346 Uiso 0.665(11) 1 calc R U P A 1
H63B H 0.642261 0.883624 0.996236 0.346 Uiso 0.665(11) 1 calc R U P A 1
H63C H 0.670776 0.968280 0.996122 0.346 Uiso 0.665(11) 1 calc R U P A 1
O5 O 0.5698(6) 0.8517(4) 0.8909(2) 0.191(3) Uani 1 1 d D U . . .
O6 O 0.6990(5) 0.7898(3) 0.9259(2) 0.156(2) Uani 1 1 d D U . . .
C60 C 0.6520(7) 0.8505(5) 0.9164(3) 0.141(3) Uani 1 1 d D U . . .
C61 C 0.7013(11) 0.9190(7) 0.9384(5) 0.162(4) Uani 0.665(11) 1 d D U P A 1
C61A C 0.714(3) 0.925(2) 0.9284(10) 0.190(7) Uiso 0.335(11) 1 d D U P A 2
C62A C 0.769(3) 0.903(2) 0.9713(10) 0.192(7) Uiso 0.335(11) 1 d D U P A 2
H62D H 0.711992 0.892032 0.993125 0.288 Uiso 0.335(11) 1 calc R U P A 2
H62E H 0.814838 0.860341 0.966608 0.288 Uiso 0.335(11) 1 calc R U P A 2
H62F H 0.814803 0.943224 0.982120 0.288 Uiso 0.335(11) 1 calc R U P A 2
C64A C 0.792(3) 0.943(2) 0.8920(9) 0.189(7) Uiso 0.335(11) 1 d D U P A 2
H64D H 0.750243 0.956362 0.865334 0.283 Uiso 0.335(11) 1 calc R U P A 2
H64E H 0.839066 0.983905 0.901308 0.283 Uiso 0.335(11) 1 calc R U P A 2
H64F H 0.839101 0.901022 0.885796 0.283 Uiso 0.335(11) 1 calc R U P A 2
C63A C 0.620(2) 0.9777(19) 0.9349(13) 0.191(7) Uiso 0.335(11) 1 d D U P A 2
H63D H 0.587184 0.990049 0.906063 0.286 Uiso 0.335(11) 1 calc R U P A 2
H63E H 0.564142 0.955908 0.953681 0.286 Uiso 0.335(11) 1 calc R U P A 2
H63F H 0.649224 1.021773 0.948971 0.286 Uiso 0.335(11) 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 O1 2.045(3) . y
Pd1 N3 1.972(4) . y
Pd1 N4 2.114(4) . y
Pd1 C3 1.986(5) . y
O1 C22 1.270(5) . ?
O2 C22 1.226(5) . ?
N1 H1 0.8600 . ?
N1 C1 1.351(6) . ?
N1 C2 1.405(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.365(5) . ?
N2 C9 1.391(4) . ?
N3 C1 1.300(5) . ?
N3 C16 1.451(6) . ?
N4 C17 1.330(6) . ?
N4 C21 1.350(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.389(7) . ?
C3 C4 1.386(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(8) . ?
C7 C8 1.525(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C9 1.3900 . ?
C14 C15 1.491(7) . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.505(6) . ?
C17 C18 1.383(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.361(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.532(7) . ?
C23 C24 1.473(9) . ?
C23 C25 1.460(9) . ?
C23 C26 1.495(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Pd2 O3 2.052(3) . y
Pd2 N7 1.979(4) . y
Pd2 N8 2.114(4) . y
Pd2 C29 1.985(5) . y
O3 C48 1.275(5) . ?
O4 C48 1.234(5) . ?
N5 H5A 0.8600 . ?
N5 C27 1.339(6) . ?
N5 C28 1.414(6) . ?
N6 H6A 0.8600 . ?
N6 C27 1.365(5) . ?
N6 C35 1.408(6) . ?
N7 C27 1.303(6) . ?
N7 C42 1.453(5) . ?
N8 C43 1.337(6) . ?
N8 C47 1.329(6) . ?
C28 C29 1.383(6) . ?
C28 C33 1.396(6) . ?
C29 C30 1.402(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(7) . ?
C33 C34 1.513(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.361(8) . ?
C35 C40 1.378(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.334(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(9) . ?
C40 C41 1.502(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.487(6) . ?
C43 C44 1.380(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.356(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.367(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.363(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.526(7) . ?
C49 C50 1.472(9) . ?
C49 C51 1.542(10) . ?
C49 C52 1.474(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C61 1.451(10) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C61 1.461(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C61 1.426(10) . ?
O5 C60 1.222(8) . ?
O6 C60 1.261(8) . ?
C60 C61 1.513(14) . ?
C60 C61A 1.56(4) . ?
C61A C62A 1.469(15) . ?
C61A C64A 1.474(15) . ?
C61A C63A 1.480(15) . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 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
O1 Pd1 N4 93.76(15) . . y
N3 Pd1 O1 173.78(15) . . y
N3 Pd1 N4 81.07(15) . . y
N3 Pd1 C3 92.98(18) . . y
C3 Pd1 O1 91.95(17) . . y
C3 Pd1 N4 172.99(17) . . y
C22 O1 Pd1 122.4(3) . . ?
C1 N1 H1 114.7 . . ?
C1 N1 C2 130.6(4) . . ?
C2 N1 H1 114.7 . . ?
C1 N2 H2 117.7 . . ?
C1 N2 C9 124.7(4) . . ?
C9 N2 H2 117.7 . . ?
C1 N3 Pd1 128.1(3) . . ?
C1 N3 C16 115.6(4) . . ?
C16 N3 Pd1 116.2(3) . . ?
C17 N4 Pd1 113.5(3) . . ?
C17 N4 C21 117.9(4) . . ?
C21 N4 Pd1 128.5(4) . . ?
N1 C1 N2 115.2(4) . . ?
N3 C1 N1 122.2(4) . . ?
N3 C1 N2 122.6(4) . . ?
C3 C2 N1 122.3(4) . . ?
C7 C2 N1 115.1(5) . . ?
C7 C2 C3 122.6(5) . . ?
C2 C3 Pd1 123.3(4) . . ?
C4 C3 Pd1 120.6(4) . . ?
C4 C3 C2 116.1(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C8 121.8(5) . . ?
C6 C7 C2 118.7(5) . . ?
C6 C7 C8 119.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 C15 119.5(4) . . ?
C9 C14 C15 120.4(4) . . ?
C14 C9 N2 120.8(3) . . ?
C10 C9 N2 119.2(3) . . ?
C10 C9 C14 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
N3 C16 C17 112.1(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
N4 C17 C16 117.0(4) . . ?
N4 C17 C18 122.2(4) . . ?
C18 C17 C16 120.8(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
N4 C21 C20 122.1(5) . . ?
N4 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
O1 C22 C23 115.3(4) . . ?
O2 C22 O1 125.2(5) . . ?
O2 C22 C23 119.5(4) . . ?
C24 C23 C22 112.2(5) . . ?
C24 C23 C26 106.0(7) . . ?
C25 C23 C22 111.5(5) . . ?
C25 C23 C24 112.2(8) . . ?
C25 C23 C26 106.8(7) . . ?
C26 C23 C22 107.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 Pd2 N8 92.28(15) . . y
N7 Pd2 O3 172.14(14) . . y
N7 Pd2 N8 81.38(16) . . y
N7 Pd2 C29 92.90(17) . . y
C29 Pd2 O3 93.31(16) . . y
C29 Pd2 N8 174.09(17) . . y
C48 O3 Pd2 121.4(3) . . ?
C27 N5 H5A 114.3 . . ?
C27 N5 C28 131.4(4) . . ?
C28 N5 H5A 114.3 . . ?
C27 N6 H6A 118.7 . . ?
C27 N6 C35 122.5(4) . . ?
C35 N6 H6A 118.7 . . ?
C27 N7 Pd2 127.6(3) . . ?
C27 N7 C42 116.7(4) . . ?
C42 N7 Pd2 115.2(3) . . ?
C43 N8 Pd2 112.4(3) . . ?
C47 N8 Pd2 128.6(4) . . ?
C47 N8 C43 118.9(5) . . ?
N5 C27 N6 115.4(4) . . ?
N7 C27 N5 122.2(4) . . ?
N7 C27 N6 122.4(4) . . ?
C29 C28 N5 121.4(4) . . ?
C29 C28 C33 123.5(4) . . ?
C33 C28 N5 115.1(4) . . ?
C28 C29 Pd2 123.7(3) . . ?
C28 C29 C30 115.6(4) . . ?
C30 C29 Pd2 120.6(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(5) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C34 121.8(5) . . ?
C32 C33 C28 118.0(5) . . ?
C32 C33 C34 120.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N6 119.3(5) . . ?
C36 C35 C40 121.3(6) . . ?
C40 C35 N6 119.3(5) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(8) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.1(8) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 117.5(7) . . ?
C35 C40 C41 122.8(6) . . ?
C39 C40 C41 119.6(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 H42A 109.1 . . ?
N7 C42 H42B 109.1 . . ?
N7 C42 C43 112.3(4) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
N8 C43 C42 117.9(4) . . ?
N8 C43 C44 121.3(5) . . ?
C44 C43 C42 120.8(5) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.7(6) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.3(6) . . ?
C47 C46 H46 120.8 . . ?
N8 C47 C46 122.5(6) . . ?
N8 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
O3 C48 C49 116.3(5) . . ?
O4 C48 O3 123.4(5) . . ?
O4 C48 C49 120.3(5) . . ?
C48 C49 C51 106.9(5) . . ?
C50 C49 C48 108.8(5) . . ?
C50 C49 C51 106.2(7) . . ?
C50 C49 C52 115.0(7) . . ?
C52 C49 C48 113.2(5) . . ?
C52 C49 C51 106.2(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
O5 C60 O6 119.9(9) . . ?
O5 C60 C61 123.4(9) . . ?
O5 C60 C61A 119.4(12) . . ?
O6 C60 C61 116.6(8) . . ?
O6 C60 C61A 119.3(12) . . ?
C62 C61 C64 109.4(12) . . ?
C62 C61 C60 106.2(10) . . ?
C64 C61 C60 107.8(10) . . ?
C63 C61 C62 111.2(12) . . ?
C63 C61 C64 116.6(12) . . ?
C63 C61 C60 105.0(10) . . ?
C62A C61A C60 100(3) . . ?
C62A C61A C64A 115(2) . . ?
C62A C61A C63A 112(2) . . ?
C64A C61A C60 109(3) . . ?
C64A C61A C63A 115(2) . . ?
C63A C61A C60 104(2) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 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 O1 C22 O2 -1.9(7) . . . . ?
Pd1 O1 C22 C23 177.2(3) . . . . ?
Pd1 N3 C1 N1 -1.4(6) . . . . ?
Pd1 N3 C1 N2 178.0(3) . . . . ?
Pd1 N3 C16 C17 3.0(5) . . . . ?
Pd1 N4 C17 C16 -3.9(5) . . . . ?
Pd1 N4 C17 C18 176.1(4) . . . . ?
Pd1 N4 C21 C20 -176.5(4) . . . . ?
Pd1 C3 C4 C5 179.7(5) . . . . ?
O1 C22 C23 C24 19.2(9) . . . . ?
O1 C22 C23 C25 146.1(7) . . . . ?
O1 C22 C23 C26 -97.1(7) . . . . ?
O2 C22 C23 C24 -161.7(7) . . . . ?
O2 C22 C23 C25 -34.8(9) . . . . ?
O2 C22 C23 C26 82.0(7) . . . . ?
N1 C2 C3 Pd1 0.3(7) . . . . ?
N1 C2 C3 C4 178.6(4) . . . . ?
N1 C2 C7 C6 180.0(5) . . . . ?
N1 C2 C7 C8 -1.2(8) . . . . ?
N2 C9 C10 C11 -179.4(4) . . . . ?
N3 C16 C17 N4 0.8(6) . . . . ?
N3 C16 C17 C18 -179.2(4) . . . . ?
N4 C17 C18 C19 1.3(8) . . . . ?
C1 N1 C2 C3 -7.4(8) . . . . ?
C1 N1 C2 C7 172.3(5) . . . . ?
C1 N2 C9 C14 60.6(5) . . . . ?
C1 N2 C9 C10 -120.0(4) . . . . ?
C1 N3 C16 C17 179.2(4) . . . . ?
C2 N1 C1 N2 -171.4(4) . . . . ?
C2 N1 C1 N3 8.0(8) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C2 C7 C6 -0.3(8) . . . . ?
C3 C2 C7 C8 178.5(5) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C5 C6 C7 C2 1.5(10) . . . . ?
C5 C6 C7 C8 -177.3(6) . . . . ?
C7 C2 C3 Pd1 -179.4(4) . . . . ?
C7 C2 C3 C4 -1.0(7) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 176.4(5) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C14 C9 N2 179.4(4) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 N2 C1 N1 20.4(6) . . . . ?
C9 N2 C1 N3 -159.1(4) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C15 C14 C9 N2 3.0(5) . . . . ?
C15 C14 C9 C10 -176.3(5) . . . . ?
C16 N3 C1 N1 -177.2(4) . . . . ?
C16 N3 C1 N2 2.3(6) . . . . ?
C16 C17 C18 C19 -178.7(5) . . . . ?
C17 N4 C21 C20 -0.6(7) . . . . ?
C17 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 N4 0.7(8) . . . . ?
C21 N4 C17 C16 179.6(4) . . . . ?
C21 N4 C17 C18 -0.4(7) . . . . ?
Pd2 O3 C48 O4 -6.5(7) . . . . ?
Pd2 O3 C48 C49 174.0(4) . . . . ?
Pd2 N7 C27 N5 -5.7(6) . . . . ?
Pd2 N7 C27 N6 174.5(3) . . . . ?
Pd2 N7 C42 C43 9.3(5) . . . . ?
Pd2 N8 C43 C42 -1.5(6) . . . . ?
Pd2 N8 C43 C44 179.8(4) . . . . ?
Pd2 N8 C47 C46 -179.9(5) . . . . ?
Pd2 C29 C30 C31 -176.2(4) . . . . ?
O3 C48 C49 C50 121.2(7) . . . . ?
O3 C48 C49 C51 -124.5(6) . . . . ?
O3 C48 C49 C52 -7.9(8) . . . . ?
O4 C48 C49 C50 -58.3(9) . . . . ?
O4 C48 C49 C51 56.0(8) . . . . ?
O4 C48 C49 C52 172.5(6) . . . . ?
N5 C28 C29 Pd2 -4.2(6) . . . . ?
N5 C28 C29 C30 177.2(4) . . . . ?
N5 C28 C33 C32 -179.6(4) . . . . ?
N5 C28 C33 C34 -1.0(7) . . . . ?
N6 C35 C36 C37 -176.6(6) . . . . ?
N6 C35 C40 C39 178.2(5) . . . . ?
N6 C35 C40 C41 -3.5(9) . . . . ?
N7 C42 C43 N8 -4.9(6) . . . . ?
N7 C42 C43 C44 173.9(5) . . . . ?
N8 C43 C44 C45 -0.4(9) . . . . ?
C27 N5 C28 C29 -4.7(7) . . . . ?
C27 N5 C28 C33 174.4(5) . . . . ?
C27 N6 C35 C36 -119.1(6) . . . . ?
C27 N6 C35 C40 63.8(7) . . . . ?
C27 N7 C42 C43 -178.0(4) . . . . ?
C28 N5 C27 N6 -170.1(4) . . . . ?
C28 N5 C27 N7 10.1(8) . . . . ?
C28 C29 C30 C31 2.5(7) . . . . ?
C29 C28 C33 C32 -0.5(7) . . . . ?
C29 C28 C33 C34 178.2(5) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C31 C32 C33 -1.8(8) . . . . ?
C31 C32 C33 C28 2.4(7) . . . . ?
C31 C32 C33 C34 -176.3(5) . . . . ?
C33 C28 C29 Pd2 176.7(3) . . . . ?
C33 C28 C29 C30 -1.9(7) . . . . ?
C35 N6 C27 N5 21.8(7) . . . . ?
C35 N6 C27 N7 -158.4(5) . . . . ?
C35 C36 C37 C38 -1.5(12) . . . . ?
C36 C35 C40 C39 1.2(9) . . . . ?
C36 C35 C40 C41 179.5(6) . . . . ?
C36 C37 C38 C39 1.0(15) . . . . ?
C37 C38 C39 C40 0.7(15) . . . . ?
C38 C39 C40 C35 -1.8(11) . . . . ?
C38 C39 C40 C41 179.8(8) . . . . ?
C40 C35 C36 C37 0.4(10) . . . . ?
C42 N7 C27 N5 -177.3(4) . . . . ?
C42 N7 C27 N6 2.8(6) . . . . ?
C42 C43 C44 C45 -179.0(6) . . . . ?
C43 N8 C47 C46 -0.9(9) . . . . ?
C43 C44 C45 C46 0.3(11) . . . . ?
C44 C45 C46 C47 -0.5(11) . . . . ?
C45 C46 C47 N8 0.8(11) . . . . ?
C47 N8 C43 C42 179.4(5) . . . . ?
C47 N8 C43 C44 0.7(8) . . . . ?
O5 C60 C61 C62 -155.3(13) . . . . ?
O5 C60 C61 C64 -38.1(16) . . . . ?
O5 C60 C61 C63 86.8(15) . . . . ?
O5 C60 C61A C62A 157.2(17) . . . . ?
O5 C60 C61A C64A -82(2) . . . . ?
O5 C60 C61A C63A 41(2) . . . . ?
O6 C60 C61 C62 25.8(14) . . . . ?
O6 C60 C61 C64 143.0(12) . . . . ?
O6 C60 C61 C63 -92.1(14) . . . . ?
O6 C60 C61A C62A -36(2) . . . . ?
O6 C60 C61A C64A 85(2) . . . . ?
O6 C60 C61A C63A -152.1(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 1096Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[C7H8] per formula unit 
which account for 200 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 -0.333 0.244 -0.052 273.5 44.2 '1 toluene'
2 -0.333 0.256 0.448 273.5 44.2 '1 toluene'
3 0.333 0.744 0.552 273.5 44.8 '1 toluene'
4 0.333 0.756 0.052 273.5 44.9 '1 toluene'

_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_PLAT242_Complex-5           
;
PROBLEM:  Low    'MainMol' Ueq as Compared to Neighbors of        C23 Check
RESPONSE: False alarms occur for terminal groups such as the t-butyl moiety.
;
_vrf_PLAT430_Complex-5           
;
PROBLEM:  Short Inter D...A Contact  O4       ..O6       .       2.61 Ang.  
                                                      x,y,z  =      1_555 Check
RESPONSE: The Co-crystallized Pivalic acid Molecule is disordered 
thus no hydrogen atom has been fixed on O atom.
;
_vrf_PLAT910_Complex-5           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         27 Note  
RESPONSE: The Theta(Min) is 3.5570 Deg. All Reflections with a
Theta Value below 3.5570 Deg are Excluded.
;
####################################################################### 
# 
# 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_complex-15
_database_code_depnum_ccdc_archive 'CCDC 2297108'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H27 N5 O Pd'
_chemical_formula_sum            'C30 H27 N5 O Pd'
_chemical_formula_weight         579.96
_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'
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                   7.3937(3)
_cell_length_b                   13.2167(4)
_cell_length_c                   13.2300(5)
_cell_angle_alpha                89.666(3)
_cell_angle_beta                 78.792(3)
_cell_angle_gamma                87.117(3)
_cell_volume                     1266.57(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0920
_cell_measurement_theta_min      3.2800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  27.00   0.50    4.01    --   -5.68-100.00   1.00   98
  2  ω    -38.00  22.00   0.50    4.01    --   -5.68 100.00 106.00  120
  3  ω    -27.00  22.00   0.50    4.01    --    5.83 100.00 106.00   98
  4  ω    -22.00  39.00   0.50    4.01    --    5.83-100.00   1.00  122
  5  ω    -23.00  27.00   0.50    4.01    --   -5.68 -99.00 150.00  100
  6  ω    -78.00   8.00   0.50    4.01    --   -5.68 -38.00   0.00  172
  7  ω    -78.00  17.00   0.50    4.01    --   -5.68 -77.00-180.00  190
  8  ω    -23.00  27.00   0.50    4.01    --   -5.68 -99.00 -60.00  100
  9  ω     -7.00  38.00   0.50    4.01    --    5.83 -99.00 120.00   90
 10  ω    -67.00  29.00   0.50    4.01    --    5.83 -77.00 -60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8995
_reflns_number_total             10384
_reflns_special_details          
;
 _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 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         10384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.069
_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)+(0.0671P)²+2.4133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42884
 0.57116
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C6(H6), C18(H18), C19(H19), C20(H20), C21(H21),
 C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_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 0.23671(5) 0.53297(3) 0.51585(3) 0.03925(15) Uani 1 1 d . . . . .
O1 O 0.3166(7) 0.2237(3) 0.5028(3) 0.0658(12) Uani 1 1 d . . . . .
N1 N 0.2502(7) 0.4373(3) 0.2796(3) 0.0470(10) Uani 1 1 d . . . . .
N2 N 0.3497(7) 0.2763(4) 0.3126(4) 0.0522(12) Uani 1 1 d . . . . .
H2 H 0.344727 0.231248 0.360119 0.063 Uiso 1 1 calc R U . . .
N3 N 0.2839(6) 0.3927(3) 0.4515(3) 0.0388(9) Uani 1 1 d . . . . .
N4 N 0.2917(6) 0.4502(3) 0.6445(3) 0.0431(10) Uani 1 1 d . . . . .
N5 N 0.1710(7) 0.7366(3) 0.6368(4) 0.0475(10) Uani 1 1 d . . . . .
C2 C 0.2023(7) 0.5408(4) 0.2939(4) 0.0407(11) Uani 1 1 d . . . . .
C3 C 0.1926(7) 0.5978(4) 0.3854(4) 0.0438(11) Uani 1 1 d . . . . .
C4 C 0.1501(9) 0.7020(5) 0.3787(5) 0.0594(16) Uani 1 1 d . . . . .
H4 H 0.141554 0.741391 0.437646 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1206(10) 0.7491(5) 0.2906(5) 0.0645(17) Uani 1 1 d . . . . .
H5 H 0.098186 0.818957 0.289650 0.077 Uiso 1 1 calc R U . . .
C6 C 0.1244(8) 0.6927(5) 0.2039(5) 0.0540(14) Uani 1 1 d . . . . .
H6 H 0.100042 0.724109 0.144590 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1643(8) 0.5890(5) 0.2036(4) 0.0484(13) Uani 1 1 d . . . . .
C9 C 0.2917(7) 0.3731(4) 0.3465(4) 0.0413(11) Uani 1 1 d . . . . .
C11 C 0.3047(8) 0.3166(4) 0.5186(4) 0.0460(12) Uani 1 1 d . . . . .
C15 C 0.1689(11) 0.5303(5) 0.1064(5) 0.0646(17) Uani 1 1 d . . . . .
H15A H 0.294493 0.510847 0.076015 0.097 Uiso 1 1 calc R U . . .
H15B H 0.115602 0.571804 0.058845 0.097 Uiso 1 1 calc R U . . .
H15C H 0.099644 0.470802 0.121956 0.097 Uiso 1 1 calc R U . . .
C16 C 0.4155(7) 0.2404(4) 0.2123(4) 0.0440(12) Uani 1 1 d . . . . .
C17 C 0.4268(9) 0.1354(5) 0.1968(5) 0.0512(13) Uani 1 1 d . . . . .
C18 C 0.5015(12) 0.0981(5) 0.0986(5) 0.0712(19) Uani 1 1 d . . . . .
H18 H 0.510411 0.028442 0.087633 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5626(12) 0.1611(6) 0.0173(5) 0.076(2) Uani 1 1 d . . . . .
H19 H 0.613145 0.134501 -0.047559 0.091 Uiso 1 1 calc R U . . .
C20 C 0.5476(9) 0.2640(5) 0.0335(5) 0.0595(16) Uani 1 1 d . . . . .
H20 H 0.585312 0.307361 -0.021299 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4781(8) 0.3035(5) 0.1292(4) 0.0491(13) Uani 1 1 d . . . . .
H21 H 0.472375 0.373257 0.139105 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3605(10) 0.0640(5) 0.2839(5) 0.0608(16) Uani 1 1 d . . . . .
H22A H 0.436973 0.067559 0.334543 0.091 Uiso 1 1 calc R U . . .
H22B H 0.367375 -0.003917 0.257586 0.091 Uiso 1 1 calc R U . . .
H22C H 0.235048 0.082905 0.314887 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3178(7) 0.3505(4) 0.6246(4) 0.0439(12) Uani 1 1 d . . . . .
C25 C 0.3598(9) 0.2823(5) 0.6964(5) 0.0556(14) Uani 1 1 d . . . . .
H25 H 0.379763 0.213776 0.680090 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3721(10) 0.3167(6) 0.7932(5) 0.0616(16) Uani 1 1 d . . . . .
H26 H 0.397703 0.271635 0.843432 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3457(9) 0.4184(5) 0.8138(5) 0.0603(16) Uani 1 1 d . . . . .
H27 H 0.353584 0.443604 0.878144 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3075(9) 0.4825(5) 0.7377(5) 0.0552(14) Uani 1 1 d . . . . .
H28 H 0.291823 0.551609 0.751754 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1419(8) 0.8280(4) 0.6921(5) 0.0474(12) Uani 1 1 d . . . . .
C30 C 0.1868(9) 0.9181(5) 0.6373(6) 0.0584(15) Uani 1 1 d . . . . .
C31 C 0.1563(10) 1.0070(5) 0.6961(7) 0.073(2) Uani 1 1 d . . . . .
H31 H 0.184769 1.068552 0.663916 0.088 Uiso 1 1 calc R U . . .
C32 C 0.0864(13) 1.0062(6) 0.7988(8) 0.083(2) Uani 1 1 d . . . . .
H32 H 0.068810 1.066982 0.835390 0.100 Uiso 1 1 calc R U . . .
C33 C 0.0412(11) 0.9175(6) 0.8498(6) 0.0707(19) Uani 1 1 d . . . . .
H33 H -0.007596 0.918988 0.920067 0.085 Uiso 1 1 calc R U . . .
C34 C 0.0678(8) 0.8253(5) 0.7971(5) 0.0535(14) Uani 1 1 d . . . . .
C36 C 0.1958(8) 0.6624(4) 0.5882(4) 0.0473(12) Uani 1 1 d . . . . .
C37 C 0.2578(12) 0.9198(6) 0.5255(6) 0.079(2) Uani 1 1 d . . . . .
H37A H 0.357491 0.869699 0.507860 0.118 Uiso 1 1 calc R U . . .
H37B H 0.301600 0.985585 0.505822 0.118 Uiso 1 1 calc R U . . .
H37C H 0.160779 0.905193 0.489806 0.118 Uiso 1 1 calc R U . . .
C38 C 0.0193(9) 0.7281(5) 0.8525(5) 0.0599(15) Uani 1 1 d . . . . .
H38A H -0.021397 0.681998 0.806752 0.090 Uiso 1 1 calc R U . . .
H38B H -0.077821 0.741571 0.911158 0.090 Uiso 1 1 calc R U . . .
H38C H 0.125908 0.698593 0.874980 0.090 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 N3 2.030(4) . ?
Pd1 N4 2.113(5) . ?
Pd1 C3 1.998(6) . ?
Pd1 C36 1.947(6) . ?
O1 C11 1.242(7) . ?
N1 C2 1.400(7) . ?
N1 C9 1.292(7) . ?
N2 H2 0.8600 . ?
N2 C9 1.378(7) . ?
N2 C16 1.397(7) . ?
N3 C9 1.404(7) . ?
N3 C11 1.361(7) . ?
N4 C24 1.342(7) . ?
N4 C28 1.335(7) . ?
N5 C29 1.401(7) . ?
N5 C36 1.163(7) . ?
C2 C3 1.418(8) . ?
C2 C7 1.419(8) . ?
C3 C4 1.404(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(8) . ?
C7 C15 1.500(9) . ?
C11 C24 1.498(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.400(8) . ?
C16 C21 1.396(8) . ?
C17 C18 1.392(9) . ?
C17 C22 1.507(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 C25 1.375(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.410(8) . ?
C29 C34 1.392(9) . ?
C30 C31 1.398(10) . ?
C30 C37 1.471(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(9) . ?
C34 C38 1.499(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
N3 Pd1 N4 80.64(17) . . ?
C3 Pd1 N3 93.3(2) . . ?
C3 Pd1 N4 173.91(19) . . ?
C36 Pd1 N3 175.2(2) . . ?
C36 Pd1 N4 94.6(2) . . ?
C36 Pd1 C3 91.5(2) . . ?
C9 N1 C2 127.9(5) . . ?
C9 N2 H2 115.2 . . ?
C9 N2 C16 129.5(5) . . ?
C16 N2 H2 115.2 . . ?
C9 N3 Pd1 123.8(3) . . ?
C11 N3 Pd1 114.8(3) . . ?
C11 N3 C9 121.3(4) . . ?
C24 N4 Pd1 112.1(3) . . ?
C28 N4 Pd1 130.0(4) . . ?
C28 N4 C24 117.9(5) . . ?
C36 N5 C29 177.9(6) . . ?
N1 C2 C3 126.8(5) . . ?
N1 C2 C7 113.0(5) . . ?
C3 C2 C7 120.1(5) . . ?
C2 C3 Pd1 121.8(4) . . ?
C4 C3 Pd1 122.2(4) . . ?
C4 C3 C2 116.0(5) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.9(6) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C15 121.4(5) . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 C15 118.8(6) . . ?
N1 C9 N2 117.6(5) . . ?
N1 C9 N3 125.9(5) . . ?
N2 C9 N3 116.4(5) . . ?
O1 C11 N3 128.5(5) . . ?
O1 C11 C24 116.5(5) . . ?
N3 C11 C24 115.0(5) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 117.5(5) . . ?
C21 C16 N2 123.3(5) . . ?
C21 C16 C17 119.1(5) . . ?
C16 C17 C22 121.2(5) . . ?
C18 C17 C16 118.3(6) . . ?
C18 C17 C22 120.5(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(6) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(6) . . ?
C20 C21 H21 119.6 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C24 C11 116.9(5) . . ?
N4 C24 C25 122.2(5) . . ?
C25 C24 C11 120.9(5) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.5 . . ?
N4 C28 C27 123.0(6) . . ?
N4 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N5 C29 C30 117.8(6) . . ?
C34 C29 N5 118.5(5) . . ?
C34 C29 C30 123.7(6) . . ?
C29 C30 C37 122.9(6) . . ?
C31 C30 C29 115.5(7) . . ?
C31 C30 C37 121.6(6) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(7) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(7) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 117.0(6) . . ?
C29 C34 C38 122.2(5) . . ?
C33 C34 C38 120.8(6) . . ?
N5 C36 Pd1 175.9(5) . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N3 C9 N1 -8.4(7) . . . . ?
Pd1 N3 C9 N2 171.4(4) . . . . ?
Pd1 N3 C11 O1 172.3(5) . . . . ?
Pd1 N3 C11 C24 -8.8(6) . . . . ?
Pd1 N4 C24 C11 0.2(6) . . . . ?
Pd1 N4 C24 C25 178.4(5) . . . . ?
Pd1 N4 C28 C27 -179.4(5) . . . . ?
Pd1 C3 C4 C5 179.4(6) . . . . ?
O1 C11 C24 N4 -175.3(5) . . . . ?
O1 C11 C24 C25 6.5(8) . . . . ?
N1 C2 C3 Pd1 -3.1(7) . . . . ?
N1 C2 C3 C4 176.9(5) . . . . ?
N1 C2 C7 C6 -176.6(5) . . . . ?
N1 C2 C7 C15 2.5(8) . . . . ?
N2 C16 C17 C18 -176.5(6) . . . . ?
N2 C16 C17 C22 3.4(9) . . . . ?
N2 C16 C21 C20 177.4(6) . . . . ?
N3 C11 C24 N4 5.6(7) . . . . ?
N3 C11 C24 C25 -172.6(5) . . . . ?
N4 C24 C25 C26 1.4(9) . . . . ?
N5 C29 C30 C31 -179.6(6) . . . . ?
N5 C29 C30 C37 1.5(9) . . . . ?
N5 C29 C34 C33 179.8(6) . . . . ?
N5 C29 C34 C38 0.2(9) . . . . ?
C2 N1 C9 N2 -174.6(5) . . . . ?
C2 N1 C9 N3 5.2(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C2 C7 C6 2.4(8) . . . . ?
C3 C2 C7 C15 -178.5(5) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C4 C5 C6 C7 -2.3(10) . . . . ?
C5 C6 C7 C2 -0.2(9) . . . . ?
C5 C6 C7 C15 -179.4(6) . . . . ?
C7 C2 C3 Pd1 178.0(4) . . . . ?
C7 C2 C3 C4 -2.0(8) . . . . ?
C9 N1 C2 C3 1.2(9) . . . . ?
C9 N1 C2 C7 -179.8(5) . . . . ?
C9 N2 C16 C17 -166.2(6) . . . . ?
C9 N2 C16 C21 17.1(10) . . . . ?
C9 N3 C11 O1 -6.6(9) . . . . ?
C9 N3 C11 C24 172.3(5) . . . . ?
C11 N3 C9 N1 170.4(5) . . . . ?
C11 N3 C9 N2 -9.8(7) . . . . ?
C11 C24 C25 C26 179.5(6) . . . . ?
C16 N2 C9 N1 17.8(9) . . . . ?
C16 N2 C9 N3 -162.1(5) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C17 C16 C21 C20 0.8(9) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 1.8(12) . . . . ?
C19 C20 C21 C16 -1.9(11) . . . . ?
C21 C16 C17 C18 0.4(9) . . . . ?
C21 C16 C17 C22 -179.8(6) . . . . ?
C22 C17 C18 C19 179.7(7) . . . . ?
C24 N4 C28 C27 -1.1(9) . . . . ?
C24 C25 C26 C27 -1.4(10) . . . . ?
C25 C26 C27 C28 0.2(10) . . . . ?
C26 C27 C28 N4 1.1(10) . . . . ?
C28 N4 C24 C11 -178.3(5) . . . . ?
C28 N4 C24 C25 -0.1(8) . . . . ?
C29 C30 C31 C32 -0.7(10) . . . . ?
C30 C29 C34 C33 -1.3(9) . . . . ?
C30 C29 C34 C38 179.1(6) . . . . ?
C30 C31 C32 C33 -0.4(13) . . . . ?
C31 C32 C33 C34 0.6(13) . . . . ?
C32 C33 C34 C29 0.2(10) . . . . ?
C32 C33 C34 C38 179.8(7) . . . . ?
C34 C29 C30 C31 1.5(9) . . . . ?
C34 C29 C30 C37 -177.4(6) . . . . ?
C37 C30 C31 C32 178.3(8) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42884
2 0.57116
####################################################################### 
# 
# 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_Complex-14
_database_code_depnum_ccdc_archive 'CCDC 2297107'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2021-11-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 F6 N5 Pd, C2 F3 O2'
_chemical_formula_sum            'C32 H24 F9 N5 O2 Pd'
_chemical_formula_weight         787.96
_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'
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'
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      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                   8.2270(3)
_cell_length_b                   26.1341(7)
_cell_length_c                   15.2245(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.085(3)
_cell_angle_gamma                90
_cell_volume                     3240.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0380
_cell_measurement_theta_min      2.0560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.10
_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  ?
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.194
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6568
_reflns_number_total             8299
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.1133
_refine_ls_restrained_S_all      1.384
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3111
_refine_ls_wR_factor_ref         0.3366
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.702(3)
 0.298(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C32-F7' \\sim C32-F9' \\sim C32-F8 \\sim C32-F7 \\sim C32-F9 \\sim C32-C31
\\sim C32-F8'
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C31, C32, F7, F8, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, F7', F8', F9'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 0.64180(8) 0.58632(2) 0.50525(4) 0.0517(3) Uani 1 1 d . . . . .
F1 F 0.1307(12) 0.7138(3) 0.2069(6) 0.120(3) Uani 1 1 d . . . . .
F2 F 0.3448(12) 0.6758(3) 0.1761(5) 0.107(3) Uani 1 1 d . . . . .
F3 F 0.1420(11) 0.6325(3) 0.2064(5) 0.107(3) Uani 1 1 d . . . . .
F4 F 0.7583(10) 0.6016(3) 0.1936(5) 0.093(2) Uani 1 1 d . . . . .
F5 F 0.7834(13) 0.5976(4) 0.0571(6) 0.133(4) Uani 1 1 d . . . . .
F6 F 0.8141(10) 0.5304(3) 0.1377(5) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.4675(12) 0.6018(3) 0.3026(5) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.453953 0.610921 0.247719 0.076 Uiso 1 1 calc R U . . .
N2 N 0.5361(11) 0.5251(3) 0.2462(4) 0.062(2) Uani 1 1 d . . . . .
H2 H 0.587203 0.496330 0.252804 0.074 Uiso 1 1 calc R U . . .
N3 N 0.5963(9) 0.5411(2) 0.3981(4) 0.0486(15) Uani 1 1 d . . . . .
N4 N 0.7852(10) 0.5226(3) 0.5530(5) 0.0556(17) Uani 1 1 d . . . . .
N5 N 0.7409(11) 0.6562(3) 0.6680(5) 0.063(2) Uani 1 1 d . . . . .
C1 C 0.5339(12) 0.5551(3) 0.3183(5) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.4173(12) 0.6378(3) 0.3601(5) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.4794(12) 0.6383(3) 0.4520(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.4089(14) 0.6739(4) 0.5041(6) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.442436 0.673590 0.565029 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2938(16) 0.7091(5) 0.4707(8) 0.085(3) Uani 1 1 d . . . . .
H5 H 0.253877 0.732826 0.507908 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2376(16) 0.7090(4) 0.3811(9) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.157406 0.732236 0.357743 0.097 Uiso 1 1 calc R U . . .
C7 C 0.3004(14) 0.6743(3) 0.3258(7) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.2316(17) 0.6750(4) 0.2279(9) 0.084(3) Uani 1 1 d . . . . .
C9 C 0.4587(14) 0.5386(3) 0.1600(6) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.2917(16) 0.5284(4) 0.1374(7) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.232727 0.513292 0.178375 0.094 Uiso 1 1 calc R U . . .
C11 C 0.2138(18) 0.5411(5) 0.0530(9) 0.096(4) Uani 1 1 d . . . . .
H11 H 0.102218 0.534597 0.037796 0.115 Uiso 1 1 calc R U . . .
C12 C 0.2977(19) 0.5624(6) -0.0061(8) 0.097(4) Uani 1 1 d . . . . .
H12 H 0.243616 0.570677 -0.062066 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4642(19) 0.5727(5) 0.0142(7) 0.089(4) Uani 1 1 d . . . . .
H13 H 0.521546 0.587032 -0.028128 0.106 Uiso 1 1 calc R U . . .
C14 C 0.5444(14) 0.5612(4) 0.0982(6) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.7221(17) 0.5726(5) 0.1209(8) 0.082(3) Uani 1 1 d . . . . .
C16 C 0.6665(11) 0.4898(3) 0.4079(5) 0.0495(18) Uani 1 1 d . . . . .
H16A H 0.731340 0.483621 0.360466 0.059 Uiso 1 1 calc R U . . .
H16B H 0.578292 0.464877 0.402360 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7730(11) 0.4823(3) 0.4955(5) 0.0526(19) Uani 1 1 d . . . . .
C18 C 0.8507(14) 0.4385(4) 0.5204(6) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.837059 0.410828 0.481576 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9494(15) 0.4322(4) 0.6002(7) 0.076(3) Uani 1 1 d . . . . .
H19 H 1.006525 0.402041 0.615114 0.092 Uiso 1 1 calc R U . . .
C20 C 0.9582(15) 0.4724(5) 0.6554(7) 0.080(3) Uani 1 1 d . . . . .
H20 H 1.019685 0.469919 0.711377 0.096 Uiso 1 1 calc R U . . .
C21 C 0.8783(14) 0.5169(5) 0.6305(6) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.889718 0.544423 0.669696 0.087 Uiso 1 1 calc R U . . .
C22 C 0.7047(13) 0.6298(4) 0.6077(6) 0.063(2) Uani 1 1 d . . . . .
C23 C 0.7642(13) 0.6901(4) 0.7401(6) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.8014(13) 0.6689(4) 0.8243(6) 0.067(2) Uani 1 1 d . . . . .
C25 C 0.8153(17) 0.7037(5) 0.8951(7) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.839919 0.691435 0.952788 0.106 Uiso 1 1 calc R U . . .
C26 C 0.794(2) 0.7544(5) 0.8816(8) 0.097(4) Uani 1 1 d . . . . .
H26 H 0.801099 0.776363 0.930057 0.117 Uiso 1 1 calc R U . . .
C27 C 0.7616(18) 0.7740(5) 0.7975(9) 0.092(4) Uani 1 1 d . . . . .
H27 H 0.749433 0.809129 0.789498 0.111 Uiso 1 1 calc R U . . .
C28 C 0.7468(15) 0.7418(4) 0.7236(7) 0.075(3) Uani 1 1 d . . . . .
C29 C 0.8210(18) 0.6131(5) 0.8392(7) 0.085(3) Uani 1 1 d . . . . .
H29A H 0.716058 0.596695 0.825774 0.128 Uiso 1 1 calc R U . . .
H29B H 0.864800 0.606891 0.900038 0.128 Uiso 1 1 calc R U . . .
H29C H 0.894679 0.599671 0.801344 0.128 Uiso 1 1 calc R U . . .
C30 C 0.713(2) 0.7633(5) 0.6303(8) 0.103(5) Uani 1 1 d . . . . .
H30A H 0.793346 0.750645 0.595892 0.154 Uiso 1 1 calc R U . . .
H30B H 0.717994 0.799963 0.632716 0.154 Uiso 1 1 calc R U . . .
H30C H 0.605360 0.752854 0.603361 0.154 Uiso 1 1 calc R U . . .
O1 O 0.4228(14) 0.5792(3) 0.7656(8) 0.107(3) Uani 1 1 d . . . . .
O2 O 0.1581(14) 0.5781(4) 0.7357(11) 0.148(6) Uani 1 1 d . . . . .
C31 C 0.2891(16) 0.5998(4) 0.7533(8) 0.075(3) Uani 1 1 d D . . . .
C32 C 0.2829(14) 0.6528(4) 0.7686(9) 0.097(3) Uani 1 1 d D . . . .
F7' F 0.410(3) 0.6781(9) 0.745(4) 0.141(13) Uani 0.50(3) 1 d D . P A 2
F8' F 0.160(3) 0.6707(9) 0.7031(18) 0.154(10) Uani 0.50(3) 1 d D . P A 2
F9' F 0.216(4) 0.6660(9) 0.8389(16) 0.136(11) Uani 0.50(3) 1 d D . P A 2
F7 F 0.357(3) 0.6902(9) 0.731(3) 0.123(9) Uani 0.50(3) 1 d D . P A 1
F8 F 0.153(3) 0.6773(10) 0.786(3) 0.151(13) Uani 0.50(3) 1 d D . P A 1
F9 F 0.395(3) 0.6663(7) 0.8441(15) 0.145(10) Uani 0.50(3) 1 d D . P A 1


_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 N3 2.007(6) . ?
Pd1 N4 2.110(8) . ?
Pd1 C3 1.996(9) . ?
Pd1 C22 1.940(9) . ?
F1 C8 1.322(13) . ?
F2 C8 1.303(16) . ?
F3 C8 1.347(14) . ?
F4 C15 1.341(15) . ?
F5 C15 1.328(15) . ?
F6 C15 1.341(14) . ?
N1 H1 0.8600 . ?
N1 C1 1.347(11) . ?
N1 C2 1.386(11) . ?
N2 H2 0.8600 . ?
N2 C1 1.351(10) . ?
N2 C9 1.420(11) . ?
N3 C1 1.302(11) . ?
N3 C16 1.459(10) . ?
N4 C17 1.364(11) . ?
N4 C21 1.322(12) . ?
N5 C22 1.154(12) . ?
N5 C23 1.403(11) . ?
C2 C3 1.420(13) . ?
C2 C7 1.402(13) . ?
C3 C4 1.401(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(16) . ?
C7 C8 1.518(16) . ?
C9 C10 1.394(16) . ?
C9 C14 1.386(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.33(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(14) . ?
C14 C15 1.484(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.501(11) . ?
C17 C18 1.341(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.340(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(16) . ?
C21 H21 0.9300 . ?
C23 C24 1.390(14) . ?
C23 C28 1.377(14) . ?
C24 C25 1.402(14) . ?
C24 C29 1.481(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.350(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(15) . ?
C28 C30 1.516(15) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 C31 1.216(16) . ?
O2 C31 1.214(16) . ?
C31 C32 1.407(11) . ?
C32 F7' 1.325(15) . ?
C32 F8' 1.399(14) . ?
C32 F9' 1.318(15) . ?
C32 F7 1.323(15) . ?
C32 F8 1.304(14) . ?
C32 F9 1.414(15) . ?

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
F7'b C32 C31 113.5(16) . . ?
N3 Pd1 N4 81.2(3) . . ?
F8'b C32 C31 104.5(15) . . ?
F8a C32 C31 124.5(16) . . ?
F7a C32 C31 128.7(18) . . ?
C3 Pd1 N3 91.9(3) . . ?
C3 Pd1 N4 170.8(3) . . ?
C22 Pd1 N3 175.3(4) . . ?
C22 Pd1 N4 96.4(4) . . ?
C22 Pd1 C3 90.9(4) . . ?
C1 N1 H1 114.6 . . ?
C1 N1 C2 130.7(7) . . ?
C2 N1 H1 114.6 . . ?
C1 N2 H2 118.3 . . ?
C1 N2 C9 123.5(7) . . ?
C9 N2 H2 118.3 . . ?
C1 N3 Pd1 126.6(6) . . ?
C1 N3 C16 116.9(6) . . ?
C16 N3 Pd1 115.5(5) . . ?
C17 N4 Pd1 113.6(6) . . ?
C21 N4 Pd1 128.5(7) . . ?
C21 N4 C17 117.9(9) . . ?
C22 N5 C23 172.8(11) . . ?
N1 C1 N2 115.7(7) . . ?
N3 C1 N1 121.2(7) . . ?
N3 C1 N2 123.1(8) . . ?
F9'b C32 C31 114.9(14) . . ?
F9'b C32 F7' 121(3) . . ?
F7'b C32 F8' 99(2) . . ?
F9'b C32 F8' 98(2) . . ?
F8a C32 F7 99.6(19) . . ?
F8a C32 F9 100(2) . . ?
F7a C32 F9 83(2) . . ?
N1 C2 C3 122.1(8) . . ?
N1 C2 C7 118.4(8) . . ?
C7 C2 C3 119.6(8) . . ?
C2 C3 Pd1 121.4(6) . . ?
C4 C3 Pd1 121.9(7) . . ?
C4 C3 C2 116.4(9) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.8(10) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(10) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.1(11) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 121.0(9) . . ?
C6 C7 C2 120.9(10) . . ?
C6 C7 C8 118.0(10) . . ?
F1 C8 F3 105.7(10) . . ?
F1 C8 C7 112.4(11) . . ?
F2 C8 F1 108.6(11) . . ?
F2 C8 F3 106.3(11) . . ?
F2 C8 C7 113.3(10) . . ?
F3 C8 C7 110.2(10) . . ?
C10 C9 N2 118.7(10) . . ?
C14 C9 N2 121.9(10) . . ?
C14 C9 C10 119.4(9) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(12) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(14) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(12) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(13) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C15 120.3(9) . . ?
C13 C14 C9 119.8(12) . . ?
C13 C14 C15 119.8(11) . . ?
F4 C15 F6 104.7(9) . . ?
F4 C15 C14 113.8(11) . . ?
F5 C15 F4 105.2(11) . . ?
F5 C15 F6 106.4(12) . . ?
F5 C15 C14 113.0(10) . . ?
F6 C15 C14 113.0(11) . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.6(7) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N4 C17 C16 116.8(8) . . ?
C18 C17 N4 119.3(8) . . ?
C18 C17 C16 123.9(8) . . ?
C17 C18 H18 118.3 . . ?
C17 C18 C19 123.4(10) . . ?
C19 C18 H18 118.3 . . ?
C18 C19 H19 122.1 . . ?
C20 C19 C18 115.8(10) . . ?
C20 C19 H19 122.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(10) . . ?
C21 C20 H20 119.6 . . ?
N4 C21 C20 122.7(11) . . ?
N4 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N5 C22 Pd1 179.0(9) . . ?
C24 C23 N5 117.2(9) . . ?
C28 C23 N5 118.5(9) . . ?
C28 C23 C24 124.3(9) . . ?
C23 C24 C25 115.7(11) . . ?
C23 C24 C29 122.6(9) . . ?
C25 C24 C29 121.6(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(11) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(10) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(12) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 116.7(11) . . ?
C23 C28 C30 122.3(10) . . ?
C27 C28 C30 121.0(11) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 117.7(11) . . ?
O2 C31 O1 125.7(11) . . ?
O2 C31 C32 116.4(12) . . ?
C31 C32 F9 110.2(12) . . ?

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 N3 C1 N1 -10.9(14) . . . . ?
Pd1 N3 C1 N2 166.6(7) . . . . ?
Pd1 N3 C16 C17 -5.0(9) . . . . ?
Pd1 N4 C17 C16 1.9(9) . . . . ?
Pd1 N4 C17 C18 -176.1(7) . . . . ?
Pd1 N4 C21 C20 176.2(9) . . . . ?
Pd1 C3 C4 C5 -177.9(10) . . . . ?
N1 C2 C3 Pd1 -1.0(13) . . . . ?
N1 C2 C3 C4 -174.9(9) . . . . ?
N1 C2 C7 C6 175.7(10) . . . . ?
N1 C2 C7 C8 -0.7(15) . . . . ?
N2 C9 C10 C11 -179.6(10) . . . . ?
N2 C9 C14 C13 178.6(9) . . . . ?
N2 C9 C14 C15 -0.4(15) . . . . ?
N3 C16 C17 N4 1.9(11) . . . . ?
N3 C16 C17 C18 179.7(9) . . . . ?
N4 C17 C18 C19 -3.0(16) . . . . ?
N5 C23 C24 C25 -176.7(10) . . . . ?
N5 C23 C24 C29 1.6(16) . . . . ?
N5 C23 C28 C27 176.4(11) . . . . ?
N5 C23 C28 C30 -3.4(19) . . . . ?
C1 N1 C2 C3 22.5(16) . . . . ?
C1 N1 C2 C7 -156.9(11) . . . . ?
C1 N2 C9 C10 -83.8(12) . . . . ?
C1 N2 C9 C14 96.4(12) . . . . ?
C1 N3 C16 C17 164.9(8) . . . . ?
C2 N1 C1 N2 166.1(10) . . . . ?
C2 N1 C1 N3 -16.2(17) . . . . ?
C2 C3 C4 C5 -4.1(16) . . . . ?
C2 C7 C8 F1 -176.2(11) . . . . ?
C2 C7 C8 F2 -52.7(14) . . . . ?
C2 C7 C8 F3 66.2(15) . . . . ?
C3 C2 C7 C6 -3.8(15) . . . . ?
C3 C2 C7 C8 179.8(10) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C2 2.2(18) . . . . ?
C5 C6 C7 C8 178.7(12) . . . . ?
C6 C7 C8 F1 7.3(16) . . . . ?
C6 C7 C8 F2 130.8(11) . . . . ?
C6 C7 C8 F3 -110.3(13) . . . . ?
C7 C2 C3 Pd1 178.5(7) . . . . ?
C7 C2 C3 C4 4.6(13) . . . . ?
C9 N2 C1 N1 -6.8(15) . . . . ?
C9 N2 C1 N3 175.6(10) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C9 C14 C15 F4 -55.5(15) . . . . ?
C9 C14 C15 F5 -175.4(11) . . . . ?
C9 C14 C15 F6 63.8(13) . . . . ?
C10 C9 C14 C13 -1.2(15) . . . . ?
C10 C9 C14 C15 179.7(10) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C9 1.7(18) . . . . ?
C12 C13 C14 C15 -179.3(13) . . . . ?
C13 C14 C15 F4 125.5(11) . . . . ?
C13 C14 C15 F5 5.6(17) . . . . ?
C13 C14 C15 F6 -115.3(12) . . . . ?
C14 C9 C10 C11 0.2(16) . . . . ?
C16 N3 C1 N1 -179.5(9) . . . . ?
C16 N3 C1 N2 -1.9(14) . . . . ?
C16 C17 C18 C19 179.2(10) . . . . ?
C17 N4 C21 C20 -1.6(16) . . . . ?
C17 C18 C19 C20 3.2(18) . . . . ?
C18 C19 C20 C21 -2.6(18) . . . . ?
C19 C20 C21 N4 2.0(19) . . . . ?
C21 N4 C17 C16 180.0(8) . . . . ?
C21 N4 C17 C18 2.1(13) . . . . ?
C23 C24 C25 C26 -0.1(19) . . . . ?
C24 C23 C28 C27 -2.7(19) . . . . ?
C24 C23 C28 C30 177.5(12) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C23 1(2) . . . . ?
C26 C27 C28 C30 -179.4(15) . . . . ?
C28 C23 C24 C25 2.4(17) . . . . ?
C28 C23 C24 C29 -179.3(12) . . . . ?
C29 C24 C25 C26 -178.5(13) . . . . ?
O1 C31 C32 F7'b 36(3) . . . . ?
O1 C31 C32 F8a -157(3) . . . . ?
O1 C31 C32 F9a -39(2) . . . . ?
O1 C31 C32 F9'b -109(2) . . . . ?
O1 C31 C32 F8'b 143.8(17) . . . . ?
O1 C31 C32 F7a 59(3) . . . . ?
O2 C31 C32 F7'b -149(3) . . . . ?
O2 C31 C32 F9'b 65(3) . . . . ?
O2 C31 C32 F8a 17(3) . . . . ?
O2 C31 C32 F9a 135.6(19) . . . . ?
O2 C31 C32 F8'b -41.9(19) . . . . ?
O2 C31 C32 F7a -127(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.702(3)
2 0.298(3)
####################################################################### 
# 
# 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_Complex-10
_database_code_depnum_ccdc_archive 'CCDC 2297106'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex-10          
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min). 24 Note 
RESPONSE: The Theta(Min) is 3.3020 Deg. All Reflections with a
Theta Value below 3.3020 Deg are Excluded.
;
# end Validation Reply Form 
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 N4 P Pd, C2 F3 O2, C7 H8'
_chemical_formula_sum            'C48 H44 F3 N4 O2 P Pd'
_chemical_formula_weight         903.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Pd P'
_chemical_oxdiff_usercomment     24.01.2023
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'
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                   10.8143(3)
_cell_length_b                   14.5146(3)
_cell_length_c                   14.5400(4)
_cell_angle_alpha                94.143(2)
_cell_angle_beta                 109.681(2)
_cell_angle_gamma                90.228(2)
_cell_volume                     2142.36(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.10
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31624
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  -5.00   0.50    5.07    --   -5.68  94.00  53.00   54
  2  ω    -31.00  33.00   0.50    5.07    --    5.83 -94.00 -56.00  128
  3  ω    -11.00  33.00   0.50    5.07    --    5.83  94.00  53.00   88
  4  ω    -80.00   1.00   0.50    5.07    --   -5.68 -19.00-120.00  162
  5  ω    -63.00   1.00   0.50    5.07    --   -5.68 -57.00-180.00  128
  6  ω    -11.00  15.00   0.50    5.07    --   -5.68 -99.00  90.00   52
  7  ω    -22.00   4.00   0.50    5.07    --   -5.68 -38.00-180.00   52
  8  ω    -12.00  67.00   0.50    5.07    --   -5.68  38.00  30.00  158
  9  ω    -67.00 -41.00   0.50    5.07    --    5.83 -38.00 -30.00   52
 10  ω      2.00  29.00   0.50    5.07    --    5.83 -99.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0265915000
_diffrn_orient_matrix_UB_12      -0.0452542000
_diffrn_orient_matrix_UB_13      -0.0026166000
_diffrn_orient_matrix_UB_21      0.0248858000
_diffrn_orient_matrix_UB_22      0.0007253000
_diffrn_orient_matrix_UB_23      0.0518534000
_diffrn_orient_matrix_UB_31      -0.0594159000
_diffrn_orient_matrix_UB_32      0.0188244000
_diffrn_orient_matrix_UB_33      0.0022888000
_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_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7098
_reflns_number_total             8745
_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 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.067
_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)+(0.0820P)²+1.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C35(H35), C21(H21), C20(H20), N2(H2), C4(H4), C6(H6), C33(H33),
 C23(H23), C5(H5), C19(H19), C36(H36), C18(H18), C27(H27), C29(H29), C39(H39),
 C37(H37), C38(H38), C24(H24), C10(H10), C11(H11), C12(H12), C13(H13), C32(H32),
  C31(H31), C30(H30), C25(H25), C26(H26), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47)
2.c Fitted hexagon refined as free rotating group:
 C14(C9,C10,C11,C12,C13), C42(C43,C44,C45,C46,C47)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C48(H48A,H48B,H48C)
;
_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 0.40316(2) 0.55598(2) 0.29417(2) 0.05045(12) Uani 1 1 d . . . . .
P1 P 0.36572(9) 0.67115(5) 0.18985(7) 0.0485(2) Uani 1 1 d . . . . .
N4 N 0.6121(3) 0.5762(2) 0.3667(2) 0.0551(7) Uani 1 1 d . . . . .
N3 N 0.4455(3) 0.4355(2) 0.3618(3) 0.0617(8) Uani 1 1 d . . . . .
O1 O 0.3454(3) 0.7980(3) 0.5636(4) 0.1092(14) Uani 1 1 d . . . . .
N1 N 0.2427(3) 0.3648(2) 0.2739(3) 0.0697(9) Uani 1 1 d . . . . .
H1 H 0.207214 0.315417 0.238291 0.084 Uiso 1 1 calc R U . . .
C22 C 0.1992(4) 0.6937(2) 0.1117(3) 0.0536(8) Uani 1 1 d . . . . .
C3 C 0.2125(3) 0.5318(2) 0.2707(3) 0.0498(7) Uani 1 1 d . . . . .
C35 C 0.5633(4) 0.6008(3) 0.1212(3) 0.0663(10) Uani 1 1 d . . . . .
H35 H 0.598561 0.578155 0.182648 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4292(3) 0.7833(2) 0.2529(3) 0.0525(8) Uani 1 1 d . . . . .
C2 C 0.1624(3) 0.4423(2) 0.2666(3) 0.0538(8) Uani 1 1 d . . . . .
C34 C 0.4470(4) 0.6491(2) 0.0980(3) 0.0572(9) Uani 1 1 d . . . . .
C21 C 0.6892(4) 0.6508(3) 0.3704(3) 0.0604(9) Uani 1 1 d . . . . .
H21 H 0.652836 0.698180 0.330938 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8177(4) 0.6601(3) 0.4293(3) 0.0636(9) Uani 1 1 d . . . . .
H20 H 0.867543 0.712554 0.429663 0.076 Uiso 1 1 calc R U . . .
N2 N 0.4146(4) 0.2760(2) 0.3567(4) 0.1030(17) Uani 1 1 d . . . . .
H2 H 0.495396 0.270927 0.392530 0.124 Uiso 1 1 calc R U . . .
C4 C 0.1284(4) 0.6036(3) 0.2744(3) 0.0569(8) Uani 1 1 d . . . . .
H4 H 0.159766 0.664355 0.281280 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0310(4) 0.4234(3) 0.2577(3) 0.0598(9) Uani 1 1 d . . . . .
C6 C -0.0484(4) 0.4976(3) 0.2585(3) 0.0682(10) Uani 1 1 d . . . . .
H6 H -0.135811 0.487028 0.252306 0.082 Uiso 1 1 calc R U . . .
C8 C -0.0228(4) 0.3257(3) 0.2504(4) 0.0769(12) Uani 1 1 d . . . . .
H8A H -0.112558 0.327331 0.247910 0.115 Uiso 1 1 calc R U . . .
H8B H 0.028392 0.295073 0.306553 0.115 Uiso 1 1 calc R U . . .
H8C H -0.018260 0.292757 0.191955 0.115 Uiso 1 1 calc R U . . .
C33 C 0.4845(4) 0.8483(3) 0.2124(3) 0.0645(10) Uani 1 1 d . . . . .
H33 H 0.493210 0.834525 0.151436 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6657(4) 0.5089(2) 0.4245(3) 0.0566(8) Uani 1 1 d . . . . .
C23 C 0.1222(4) 0.6217(3) 0.0505(3) 0.0684(10) Uani 1 1 d . . . . .
H23 H 0.156065 0.562935 0.050095 0.082 Uiso 1 1 calc R U . . .
C5 C 0.0003(4) 0.5870(3) 0.2683(3) 0.0685(11) Uani 1 1 d . . . . .
H5 H -0.053525 0.636243 0.270816 0.082 Uiso 1 1 calc R U . . .
C19 C 0.8724(4) 0.5898(3) 0.4885(3) 0.0671(10) Uani 1 1 d . . . . .
H19 H 0.959891 0.594106 0.529067 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6271(5) 0.5864(3) 0.0526(4) 0.0771(12) Uani 1 1 d . . . . .
H36 H 0.705416 0.554928 0.068857 0.093 Uiso 1 1 calc R U . . .
C1 C 0.3714(4) 0.3606(3) 0.3318(4) 0.0699(11) Uani 1 1 d . . . . .
C18 C 0.7958(4) 0.5142(3) 0.4861(3) 0.0658(10) Uani 1 1 d . . . . .
H18 H 0.830527 0.466445 0.525471 0.079 Uiso 1 1 calc R U . . .
F2 F 0.1805(4) 0.9359(3) 0.5199(5) 0.171(2) Uani 1 1 d . . . . .
C27 C 0.1472(4) 0.7807(3) 0.1101(4) 0.0728(11) Uani 1 1 d . . . . .
H27 H 0.196924 0.829799 0.150510 0.087 Uiso 1 1 calc R U . . .
C29 C 0.4181(4) 0.8044(3) 0.3446(3) 0.0691(10) Uani 1 1 d . . . . .
H29 H 0.381872 0.760847 0.372799 0.083 Uiso 1 1 calc R U . . .
C16 C 0.5817(4) 0.4256(3) 0.4217(4) 0.0731(12) Uani 1 1 d . . . . .
H16A H 0.616009 0.371799 0.395970 0.088 Uiso 1 1 calc R U . . .
H16B H 0.586193 0.415219 0.487914 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3976(5) 0.6806(3) 0.0059(4) 0.0770(12) Uani 1 1 d . . . . .
H39 H 0.320442 0.713311 -0.010931 0.092 Uiso 1 1 calc R U . . .
F3 F 0.0250(4) 0.8535(3) 0.5132(5) 0.184(2) Uani 1 1 d . . . . .
C37 C 0.5755(5) 0.6180(3) -0.0379(4) 0.0843(14) Uani 1 1 d . . . . .
H37 H 0.618308 0.608103 -0.083336 0.101 Uiso 1 1 calc R U . . .
C38 C 0.4604(6) 0.6644(4) -0.0621(4) 0.0924(16) Uani 1 1 d . . . . .
H38 H 0.424319 0.685164 -0.124366 0.111 Uiso 1 1 calc R U . . .
C24 C -0.0036(5) 0.6369(4) -0.0094(4) 0.0906(15) Uani 1 1 d . . . . .
H24 H -0.055211 0.588278 -0.049297 0.109 Uiso 1 1 calc R U . . .
C14 C 0.3279(3) 0.1483(2) 0.2392(3) 0.0959(17) Uani 1 1 d G . . . .
C9 C 0.3346(3) 0.19619(18) 0.3271(3) 0.0823(14) Uani 1 1 d G . . . .
C10 C 0.2595(4) 0.1658(2) 0.3807(3) 0.116(2) Uani 1 1 d G . . . .
H10 H 0.263986 0.197910 0.439490 0.140 Uiso 1 1 calc R U . . .
C11 C 0.1779(4) 0.0876(3) 0.3464(4) 0.127(3) Uani 1 1 d G . . . .
H11 H 0.127732 0.067284 0.382244 0.153 Uiso 1 1 calc R U . . .
C12 C 0.1713(3) 0.0397(2) 0.2585(4) 0.132(3) Uani 1 1 d G . . . .
H12 H 0.116665 -0.012700 0.235520 0.158 Uiso 1 1 calc R U . . .
C13 C 0.2463(4) 0.0700(2) 0.2049(3) 0.138(3) Uani 1 1 d G . . . .
H13 H 0.241851 0.037943 0.146041 0.165 Uiso 1 1 calc R U . . .
C32 C 0.5270(5) 0.9340(3) 0.2622(4) 0.0849(14) Uani 1 1 d . . . . .
H32 H 0.563714 0.977646 0.234482 0.102 Uiso 1 1 calc R U . . .
F1 F 0.1110(7) 0.8347(6) 0.4077(5) 0.234(4) Uani 1 1 d . . . . .
C40 C 0.2323(6) 0.7841(4) 0.5567(5) 0.0972(17) Uani 1 1 d . . . . .
C31 C 0.5149(5) 0.9545(3) 0.3526(4) 0.0882(15) Uani 1 1 d . . . . .
H31 H 0.543337 1.012061 0.385878 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4608(5) 0.8901(3) 0.3938(4) 0.0864(14) Uani 1 1 d . . . . .
H30 H 0.452819 0.904033 0.454983 0.104 Uiso 1 1 calc R U . . .
O2 O 0.1818(6) 0.7220(4) 0.5836(6) 0.194(3) Uani 1 1 d . . . . .
C25 C -0.0524(5) 0.7236(5) -0.0102(5) 0.1029(18) Uani 1 1 d . . . . .
H25 H -0.137158 0.733721 -0.051417 0.123 Uiso 1 1 calc R U . . .
C26 C 0.0199(5) 0.7945(4) 0.0477(5) 0.1002(17) Uani 1 1 d . . . . .
H26 H -0.015019 0.853053 0.046102 0.120 Uiso 1 1 calc R U . . .
C41 C 0.1385(5) 0.8527(4) 0.5016(6) 0.1018(18) Uani 1 1 d . . . . .
C42 C 0.7913(5) 0.9122(3) 0.1767(4) 0.1134(19) Uiso 1 1 d G . . . .
C43 C 0.7105(5) 0.9238(4) 0.0814(4) 0.134(2) Uiso 1 1 d G . . . .
H43 H 0.675950 0.872381 0.038004 0.161 Uiso 1 1 calc R U . . .
C44 C 0.6813(6) 1.0121(5) 0.0509(4) 0.219(5) Uiso 1 1 d G . . . .
H44 H 0.627295 1.019854 -0.012917 0.262 Uiso 1 1 calc R U . . .
C45 C 0.7330(7) 1.0889(4) 0.1157(6) 0.183(4) Uiso 1 1 d G . . . .
H45 H 0.713469 1.148059 0.095297 0.220 Uiso 1 1 calc R U . . .
C46 C 0.8138(7) 1.0774(3) 0.2111(5) 0.179(4) Uiso 1 1 d G . . . .
H46 H 0.848298 1.128792 0.254433 0.215 Uiso 1 1 calc R U . . .
C47 C 0.8429(5) 0.9890(4) 0.2416(3) 0.127(2) Uiso 1 1 d G . . . .
H47 H 0.896955 0.981320 0.305357 0.152 Uiso 1 1 calc R U . . .
C15 C 0.4140(9) 0.1754(6) 0.1873(6) 0.140(3) Uani 1 1 d . . . . .
H15A H 0.394034 0.236742 0.166976 0.210 Uiso 1 1 calc R U . . .
H15B H 0.401159 0.133173 0.130706 0.210 Uiso 1 1 calc R U . . .
H15C H 0.503742 0.174422 0.229767 0.210 Uiso 1 1 calc R U . . .
C48 C 0.8194(9) 0.8247(6) 0.2085(7) 0.150(3) Uiso 1 1 d . . . . .
H48A H 0.908247 0.810972 0.213817 0.225 Uiso 1 1 calc R U . . .
H48B H 0.760381 0.780141 0.162266 0.225 Uiso 1 1 calc R U . . .
H48C H 0.809177 0.822135 0.271299 0.225 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 P1 2.2841(9) . ?
Pd1 N4 2.156(3) . ?
Pd1 N3 2.046(3) . ?
Pd1 C3 1.998(3) . ?
P1 C22 1.823(4) . ?
P1 C28 1.821(3) . ?
P1 C34 1.841(4) . ?
N4 C21 1.350(5) . ?
N4 C17 1.338(5) . ?
N3 C1 1.305(5) . ?
N3 C16 1.450(5) . ?
O1 C40 1.208(6) . ?
N1 H1 0.8600 . ?
N1 C2 1.411(4) . ?
N1 C1 1.367(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.383(5) . ?
C3 C2 1.395(5) . ?
C3 C4 1.396(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.394(5) . ?
C35 C36 1.397(6) . ?
C28 C33 1.381(5) . ?
C28 C29 1.390(6) . ?
C2 C7 1.407(5) . ?
C34 C39 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.365(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(6) . ?
N2 H2 0.8600 . ?
N2 C1 1.346(5) . ?
N2 C9 1.395(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C7 C6 1.381(6) . ?
C7 C8 1.513(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.388(6) . ?
C17 C18 1.388(5) . ?
C17 C16 1.500(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(7) . ?
C5 H5 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.364(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.359(7) . ?
C18 H18 0.9300 . ?
F2 C41 1.266(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.395(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C38 1.383(7) . ?
F3 C41 1.294(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.368(8) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.367(8) . ?
C14 C9 1.3900 . ?
C14 C13 1.3900 . ?
C14 C15 1.451(7) . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.376(7) . ?
F1 C41 1.301(9) . ?
C40 O2 1.206(6) . ?
C40 C41 1.496(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(7) . ?
C30 H30 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.343(8) . ?
C26 H26 0.9300 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C42 C48 1.383(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
N4 Pd1 P1 99.78(8) . . ?
N3 Pd1 P1 166.74(11) . . ?
N3 Pd1 N4 79.87(11) . . ?
C3 Pd1 P1 93.99(10) . . ?
C3 Pd1 N4 161.66(13) . . ?
C3 Pd1 N3 89.48(12) . . ?
C22 P1 Pd1 120.47(11) . . ?
C22 P1 C34 101.02(18) . . ?
C28 P1 Pd1 112.54(13) . . ?
C28 P1 C22 104.02(16) . . ?
C28 P1 C34 106.12(16) . . ?
C34 P1 Pd1 111.22(12) . . ?
C21 N4 Pd1 128.8(3) . . ?
C17 N4 Pd1 113.0(2) . . ?
C17 N4 C21 117.6(3) . . ?
C1 N3 Pd1 123.0(3) . . ?
C1 N3 C16 117.8(3) . . ?
C16 N3 Pd1 115.8(2) . . ?
C2 N1 H1 116.8 . . ?
C1 N1 H1 116.8 . . ?
C1 N1 C2 126.4(3) . . ?
C23 C22 P1 119.2(3) . . ?
C27 C22 P1 122.0(3) . . ?
C27 C22 C23 118.8(4) . . ?
C2 C3 Pd1 121.2(2) . . ?
C4 C3 Pd1 121.5(3) . . ?
C4 C3 C2 116.4(3) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C33 C28 P1 122.7(3) . . ?
C33 C28 C29 119.3(3) . . ?
C29 C28 P1 118.0(3) . . ?
C3 C2 N1 121.5(3) . . ?
C3 C2 C7 122.7(3) . . ?
C7 C2 N1 115.8(3) . . ?
C35 C34 P1 120.2(3) . . ?
C39 C34 P1 121.9(3) . . ?
C39 C34 C35 117.9(4) . . ?
N4 C21 H21 118.4 . . ?
N4 C21 C20 123.3(4) . . ?
C20 C21 H21 118.4 . . ?
C21 C20 H20 120.7 . . ?
C21 C20 C19 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C1 N2 H2 118.5 . . ?
C1 N2 C9 123.1(4) . . ?
C9 N2 H2 118.5 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.1 . . ?
C2 C7 C8 122.0(4) . . ?
C6 C7 C2 117.8(3) . . ?
C6 C7 C8 120.2(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C28 C33 H33 119.9 . . ?
C28 C33 C32 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
N4 C17 C18 122.0(3) . . ?
N4 C17 C16 118.4(3) . . ?
C18 C17 C16 119.6(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
N3 C1 N1 120.9(3) . . ?
N3 C1 N2 123.0(4) . . ?
N2 C1 N1 116.2(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C22 C27 H27 120.2 . . ?
C22 C27 C26 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
N3 C16 C17 112.4(3) . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C34 C39 H39 119.3 . . ?
C34 C39 C38 121.4(5) . . ?
C38 C39 H39 119.3 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.1(5) . . ?
C37 C38 H38 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 C15 120.0(4) . . ?
C13 C14 C15 119.9(4) . . ?
C14 C9 N2 117.8(4) . . ?
C10 C9 N2 122.2(4) . . ?
C10 C9 C14 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
O1 C40 O2 130.6(6) . . ?
O1 C40 C41 114.7(5) . . ?
O2 C40 C41 114.6(6) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
F2 C41 F3 105.0(5) . . ?
F2 C41 F1 105.9(8) . . ?
F2 C41 C40 114.8(5) . . ?
F3 C41 F1 104.2(6) . . ?
F3 C41 C40 115.7(6) . . ?
F1 C41 C40 110.2(6) . . ?
C43 C42 C47 120.0 . . ?
C48 C42 C43 120.6(6) . . ?
C48 C42 C47 119.4(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 P1 C22 C23 -54.2(3) . . . . ?
Pd1 P1 C22 C27 126.7(3) . . . . ?
Pd1 P1 C28 C33 143.5(3) . . . . ?
Pd1 P1 C28 C29 -38.0(3) . . . . ?
Pd1 P1 C34 C35 -30.5(3) . . . . ?
Pd1 P1 C34 C39 150.7(3) . . . . ?
Pd1 N4 C21 C20 171.2(3) . . . . ?
Pd1 N4 C17 C18 -172.6(3) . . . . ?
Pd1 N4 C17 C16 7.6(5) . . . . ?
Pd1 N3 C1 N1 -20.6(6) . . . . ?
Pd1 N3 C1 N2 160.6(4) . . . . ?
Pd1 N3 C16 C17 1.7(5) . . . . ?
Pd1 C3 C2 N1 -3.3(5) . . . . ?
Pd1 C3 C2 C7 175.0(3) . . . . ?
Pd1 C3 C4 C5 -173.2(3) . . . . ?
P1 C22 C23 C24 -179.8(4) . . . . ?
P1 C22 C27 C26 178.9(4) . . . . ?
P1 C28 C33 C32 177.7(4) . . . . ?
P1 C28 C29 C30 -177.8(4) . . . . ?
P1 C34 C39 C38 179.3(4) . . . . ?
N4 C21 C20 C19 -0.1(6) . . . . ?
N4 C17 C18 C19 0.0(6) . . . . ?
N4 C17 C16 N3 -6.4(6) . . . . ?
O1 C40 C41 F2 -41.1(9) . . . . ?
O1 C40 C41 F3 -163.8(6) . . . . ?
O1 C40 C41 F1 78.4(8) . . . . ?
N1 C2 C7 C6 174.8(4) . . . . ?
N1 C2 C7 C8 -3.4(6) . . . . ?
C22 P1 C28 C33 -84.4(3) . . . . ?
C22 P1 C28 C29 94.0(3) . . . . ?
C22 P1 C34 C35 -159.6(3) . . . . ?
C22 P1 C34 C39 21.6(4) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C22 C27 C26 C25 0.5(9) . . . . ?
C3 C2 C7 C6 -3.6(6) . . . . ?
C3 C2 C7 C8 178.2(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C35 C34 C39 C38 0.4(7) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C28 P1 C22 C23 178.5(3) . . . . ?
C28 P1 C22 C27 -0.5(4) . . . . ?
C28 P1 C34 C35 92.2(3) . . . . ?
C28 P1 C34 C39 -86.6(4) . . . . ?
C28 C33 C32 C31 0.3(7) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C2 N1 C1 N3 -23.2(7) . . . . ?
C2 N1 C1 N2 155.6(5) . . . . ?
C2 C3 C4 C5 -3.9(6) . . . . ?
C2 C7 C6 C5 -0.4(6) . . . . ?
C34 P1 C22 C23 68.6(3) . . . . ?
C34 P1 C22 C27 -110.4(4) . . . . ?
C34 P1 C28 C33 21.7(4) . . . . ?
C34 P1 C28 C29 -159.9(3) . . . . ?
C34 C35 C36 C37 -1.0(7) . . . . ?
C34 C39 C38 C37 -1.3(8) . . . . ?
C21 N4 C17 C18 -0.4(6) . . . . ?
C21 N4 C17 C16 179.8(4) . . . . ?
C21 C20 C19 C18 -0.3(6) . . . . ?
C20 C19 C18 C17 0.4(6) . . . . ?
N2 C9 C10 C11 177.8(3) . . . . ?
C4 C3 C2 N1 -172.7(4) . . . . ?
C4 C3 C2 C7 5.7(6) . . . . ?
C7 C6 C5 C4 2.0(7) . . . . ?
C8 C7 C6 C5 177.9(4) . . . . ?
C33 C28 C29 C30 0.7(6) . . . . ?
C33 C32 C31 C30 0.1(8) . . . . ?
C17 N4 C21 C20 0.4(6) . . . . ?
C23 C22 C27 C26 -0.1(7) . . . . ?
C23 C24 C25 C26 -0.8(9) . . . . ?
C36 C35 C34 P1 -178.2(3) . . . . ?
C36 C35 C34 C39 0.7(6) . . . . ?
C36 C37 C38 C39 1.1(8) . . . . ?
C1 N3 C16 C17 161.6(4) . . . . ?
C1 N1 C2 C3 36.9(6) . . . . ?
C1 N1 C2 C7 -141.6(4) . . . . ?
C1 N2 C9 C14 89.9(6) . . . . ?
C1 N2 C9 C10 -88.0(6) . . . . ?
C18 C17 C16 N3 173.8(4) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C29 C28 C33 C32 -0.7(6) . . . . ?
C16 N3 C1 N1 -178.9(4) . . . . ?
C16 N3 C1 N2 2.3(7) . . . . ?
C16 C17 C18 C19 179.8(4) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 N2 C1 N3 178.1(5) . . . . ?
C9 N2 C1 N1 -0.7(8) . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C13 C14 C9 N2 -177.9(3) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C32 C31 C30 C29 -0.1(9) . . . . ?
O2 C40 C41 F2 141.6(8) . . . . ?
O2 C40 C41 F3 19.0(10) . . . . ?
O2 C40 C41 F1 -98.8(9) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C15 C14 C9 N2 7.1(5) . . . . ?
C15 C14 C9 C10 -175.0(5) . . . . ?
C15 C14 C13 C12 175.0(5) . . . . ?
C48 C42 C43 C44 179.0(6) . . . . ?
C48 C42 C47 C46 -179.0(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 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_Complex-7
_database_code_depnum_ccdc_archive 'CCDC 2297105'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2023-09-24 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H18 F6 N4 O2 Pd)'
_chemical_formula_sum            'C46 H36 F12 N8 O4 Pd2'
_chemical_formula_weight         1205.63
_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'
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'
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      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                   14.2253(3)
_cell_length_b                   19.3693(3)
_cell_length_c                   17.4110(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.317(2)
_cell_angle_gamma                90
_cell_volume                     4789.29(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5360
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6788
_reflns_number_total             9772
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.022
_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)+(0.0377P)²+5.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C39(H39A,H39B)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), N5(H5A), N6(H6A), C27(H27),
 C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
  C43(H43), C44(H44)
1.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C46(H46A,H46B,H46C)
;
_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 0.81041(2) 0.40497(2) 0.57503(2) 0.05481(12) Uani 1 1 d . . . . .
F1 F 1.1816(2) 0.3870(2) 0.8705(2) 0.1318(16) Uani 1 1 d . . . . .
F2 F 1.1321(2) 0.4792(2) 0.8169(2) 0.1041(11) Uani 1 1 d . . . . .
F3 F 1.0838(2) 0.38328(18) 0.77468(18) 0.0940(10) Uani 1 1 d . . . . .
F4 F 0.8361(3) 0.27208(18) 0.8754(2) 0.1047(11) Uani 1 1 d . . . . .
F5 F 0.8766(3) 0.16919(17) 0.8476(2) 0.1164(13) Uani 1 1 d . . . . .
F6 F 0.9706(3) 0.25350(18) 0.8326(2) 0.1039(12) Uani 1 1 d . . . . .
O1 O 0.7423(3) 0.3653(2) 0.47862(19) 0.0842(12) Uani 1 1 d . . . . .
O2 O 0.6004(2) 0.40339(18) 0.50118(19) 0.0686(9) Uani 1 1 d . . . . .
N1 N 0.8617(3) 0.36673(19) 0.7542(2) 0.0547(9) Uani 1 1 d . . . . .
H1 H 0.861443 0.359963 0.803027 0.066 Uiso 1 1 calc R U . . .
N2 N 0.9223(2) 0.47261(17) 0.79114(18) 0.0487(9) Uani 1 1 d . . . . .
H2 H 0.935028 0.514889 0.780774 0.058 Uiso 1 1 calc R U . . .
N3 N 0.8784(2) 0.45198(18) 0.66254(18) 0.0445(8) Uani 1 1 d . . . . .
N4 N 0.8442(3) 0.4966(2) 0.5199(2) 0.0625(11) Uani 1 1 d . . . . .
C1 C 0.8862(3) 0.4314(2) 0.7333(2) 0.0450(10) Uani 1 1 d . . . . .
C2 C 0.8365(3) 0.3091(2) 0.7086(3) 0.0542(11) Uani 1 1 d . . . . .
C3 C 0.8073(3) 0.3162(2) 0.6309(3) 0.0570(12) Uani 1 1 d . . . . .
C4 C 0.7827(4) 0.2555(3) 0.5910(4) 0.0828(17) Uani 1 1 d . . . . .
H4 H 0.765043 0.257818 0.538762 0.099 Uiso 1 1 calc R U . . .
C5 C 0.7841(5) 0.1922(3) 0.6277(5) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.763960 0.153048 0.600490 0.120 Uiso 1 1 calc R U . . .
C6 C 0.8139(4) 0.1864(3) 0.7015(4) 0.0907(19) Uani 1 1 d . . . . .
H6 H 0.815772 0.143258 0.724939 0.109 Uiso 1 1 calc R U . . .
C7 C 0.8418(3) 0.2441(3) 0.7433(3) 0.0669(14) Uani 1 1 d . . . . .
C8 C 0.8796(5) 0.2346(3) 0.8232(4) 0.0818(17) Uani 1 1 d . . . . .
C9 C 0.9400(3) 0.4489(2) 0.8679(2) 0.0459(10) Uani 1 1 d . . . . .
C10 C 0.8719(3) 0.4559(3) 0.9196(3) 0.0597(12) Uani 1 1 d . . . . .
H10 H 0.814032 0.475184 0.903982 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8882(4) 0.4345(3) 0.9946(3) 0.0689(14) Uani 1 1 d . . . . .
H11 H 0.841138 0.439459 1.029146 0.083 Uiso 1 1 calc R U . . .
C12 C 0.9722(4) 0.4063(3) 1.0188(3) 0.0692(14) Uani 1 1 d . . . . .
H12 H 0.982777 0.391689 1.069478 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0409(4) 0.3997(3) 0.9676(3) 0.0655(14) Uani 1 1 d . . . . .
H13 H 1.098455 0.380417 0.983881 0.079 Uiso 1 1 calc R U . . .
C14 C 1.0265(3) 0.4212(2) 0.8922(2) 0.0517(11) Uani 1 1 d . . . . .
C15 C 1.1056(4) 0.4180(3) 0.8390(3) 0.0742(15) Uani 1 1 d . . . . .
C16 C 0.9136(3) 0.5209(2) 0.6466(2) 0.0503(11) Uani 1 1 d . . . . .
H16A H 0.979801 0.523587 0.663104 0.060 Uiso 1 1 calc R U . . .
H16B H 0.879925 0.554624 0.675617 0.060 Uiso 1 1 calc R U . . .
C17 C 0.9015(3) 0.5377(3) 0.5620(3) 0.0572(12) Uani 1 1 d . . . . .
C18 C 0.9484(4) 0.5925(3) 0.5313(3) 0.0718(15) Uani 1 1 d . . . . .
H18 H 0.988555 0.619890 0.562370 0.086 Uiso 1 1 calc R U . . .
C19 C 0.9349(5) 0.6058(3) 0.4540(4) 0.0874(19) Uani 1 1 d . . . . .
H19 H 0.966522 0.642019 0.431760 0.105 Uiso 1 1 calc R U . . .
C20 C 0.8746(5) 0.5653(4) 0.4104(3) 0.092(2) Uani 1 1 d . . . . .
H20 H 0.862945 0.574754 0.358326 0.110 Uiso 1 1 calc R U . . .
C21 C 0.8312(4) 0.5107(3) 0.4434(3) 0.0797(17) Uani 1 1 d . . . . .
H21 H 0.791718 0.482367 0.412788 0.096 Uiso 1 1 calc R U . . .
C22 C 0.6556(4) 0.3726(3) 0.4626(3) 0.0597(12) Uani 1 1 d . . . . .
C23 C 0.6192(4) 0.3409(3) 0.3869(3) 0.100(2) Uani 1 1 d . . . . .
H23A H 0.651176 0.361318 0.345449 0.150 Uiso 1 1 calc R U . . .
H23B H 0.552774 0.349307 0.379351 0.150 Uiso 1 1 calc R U . . .
H23C H 0.630587 0.292070 0.387953 0.150 Uiso 1 1 calc R U . . .
Pd2 Pd 0.71115(2) 0.60000(2) 0.73874(2) 0.04773(11) Uani 1 1 d . . . . .
F7 F 0.5803(3) 0.3720(2) 0.9948(2) 0.1229(14) Uani 1 1 d . . . . .
F8 F 0.5045(3) 0.3790(2) 0.8883(2) 0.1185(14) Uani 1 1 d . . . . .
F9 F 0.6443(3) 0.34627(19) 0.8908(3) 0.1312(15) Uani 1 1 d . . . . .
F10 F 0.2970(3) 0.4325(4) 0.7329(3) 0.192(2) Uani 1 1 d . . . . .
F11 F 0.4264(3) 0.4825(3) 0.7606(3) 0.1453(18) Uani 1 1 d . . . . .
F12 F 0.3759(3) 0.4701(3) 0.6466(3) 0.1555(19) Uani 1 1 d . . . . .
O3 O 0.7867(2) 0.67784(15) 0.7915(2) 0.0673(9) Uani 1 1 d . . . . .
O4 O 0.9178(2) 0.61751(17) 0.8038(2) 0.0681(9) Uani 1 1 d . . . . .
N5 N 0.6248(2) 0.45057(18) 0.7762(2) 0.0509(9) Uani 1 1 d . . . . .
H5A H 0.623650 0.406758 0.784138 0.061 Uiso 1 1 calc R U . . .
N6 N 0.5690(2) 0.42365(18) 0.6538(2) 0.0513(9) Uani 1 1 d . . . . .
H6A H 0.571643 0.429867 0.605099 0.062 Uiso 1 1 calc R U . . .
N7 N 0.6382(2) 0.53085(17) 0.6783(2) 0.0463(8) Uani 1 1 d . . . . .
N8 N 0.7197(3) 0.64504(18) 0.6296(2) 0.0533(9) Uani 1 1 d . . . . .
C24 C 0.6114(3) 0.4707(2) 0.7016(3) 0.0470(10) Uani 1 1 d . . . . .
C25 C 0.6402(3) 0.4919(2) 0.8423(3) 0.0529(11) Uani 1 1 d . . . . .
C26 C 0.6773(3) 0.5585(2) 0.8369(3) 0.0521(11) Uani 1 1 d . . . . .
C27 C 0.6854(4) 0.5972(3) 0.9045(3) 0.0660(13) Uani 1 1 d . . . . .
H27 H 0.707311 0.642300 0.902195 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6622(4) 0.5710(3) 0.9745(3) 0.0773(16) Uani 1 1 d . . . . .
H28 H 0.667711 0.598622 1.018179 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6312(4) 0.5047(3) 0.9797(3) 0.0784(16) Uani 1 1 d . . . . .
H29 H 0.617597 0.486600 1.027224 0.094 Uiso 1 1 calc R U . . .
C30 C 0.6200(3) 0.4645(3) 0.9143(3) 0.0611(13) Uani 1 1 d . . . . .
C31 C 0.5889(5) 0.3918(4) 0.9229(4) 0.0848(17) Uani 1 1 d . . . . .
C32 C 0.5206(3) 0.3649(3) 0.6789(3) 0.0592(12) Uani 1 1 d . . . . .
C33 C 0.5608(4) 0.3013(3) 0.6711(4) 0.0857(18) Uani 1 1 d . . . . .
H33 H 0.619046 0.297633 0.649854 0.103 Uiso 1 1 calc R U . . .
C34 C 0.5155(7) 0.2424(4) 0.6947(5) 0.128(3) Uani 1 1 d . . . . .
H34 H 0.543119 0.199299 0.689564 0.154 Uiso 1 1 calc R U . . .
C35 C 0.4299(8) 0.2483(5) 0.7254(5) 0.143(5) Uani 1 1 d . . . . .
H35 H 0.399078 0.208849 0.741183 0.172 Uiso 1 1 calc R U . . .
C36 C 0.3894(5) 0.3106(5) 0.7332(4) 0.120(3) Uani 1 1 d . . . . .
H36 H 0.331465 0.313743 0.755108 0.144 Uiso 1 1 calc R U . . .
C37 C 0.4333(4) 0.3702(3) 0.7090(3) 0.0766(16) Uani 1 1 d . . . . .
C38 C 0.3850(4) 0.4374(5) 0.7157(5) 0.110(3) Uani 1 1 d . . . . .
C39 C 0.6176(3) 0.5488(2) 0.5969(2) 0.0537(11) Uani 1 1 d . . . . .
H39A H 0.549994 0.551805 0.586699 0.064 Uiso 1 1 calc R U . . .
H39B H 0.641008 0.512504 0.564680 0.064 Uiso 1 1 calc R U . . .
C40 C 0.6612(3) 0.6153(2) 0.5763(3) 0.0551(12) Uani 1 1 d . . . . .
C41 C 0.6442(4) 0.6440(3) 0.5048(3) 0.0839(17) Uani 1 1 d . . . . .
H41 H 0.602702 0.622975 0.468746 0.101 Uiso 1 1 calc R U . . .
C42 C 0.6890(5) 0.7035(3) 0.4873(4) 0.105(2) Uani 1 1 d . . . . .
H42 H 0.678182 0.723371 0.439006 0.126 Uiso 1 1 calc R U . . .
C43 C 0.7496(5) 0.7342(3) 0.5401(4) 0.094(2) Uani 1 1 d . . . . .
H43 H 0.781048 0.774601 0.528363 0.113 Uiso 1 1 calc R U . . .
C44 C 0.7631(4) 0.7042(2) 0.6107(3) 0.0699(14) Uani 1 1 d . . . . .
H44 H 0.803657 0.725371 0.647376 0.084 Uiso 1 1 calc R U . . .
C45 C 0.8723(4) 0.6693(2) 0.8115(3) 0.0531(11) Uani 1 1 d . . . . .
C46 C 0.9194(4) 0.7329(2) 0.8481(3) 0.0744(15) Uani 1 1 d . . . . .
H46A H 0.899522 0.773297 0.819713 0.112 Uiso 1 1 calc R U . . .
H46B H 0.986561 0.728276 0.847456 0.112 Uiso 1 1 calc R U . . .
H46C H 0.901860 0.737126 0.900348 0.112 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 O1 2.040(3) . ?
Pd1 N3 1.979(3) . ?
Pd1 N4 2.087(4) . ?
Pd1 C3 1.978(5) . ?
F1 C15 1.329(6) . ?
F2 C15 1.308(6) . ?
F3 C15 1.327(6) . ?
F4 C8 1.342(7) . ?
F5 C8 1.338(6) . ?
F6 C8 1.347(7) . ?
O1 C22 1.257(6) . ?
O2 C22 1.217(6) . ?
N1 H1 0.8600 . ?
N1 C1 1.356(5) . ?
N1 C2 1.404(5) . ?
N2 H2 0.8600 . ?
N2 C1 1.362(5) . ?
N2 C9 1.422(5) . ?
N3 C1 1.293(5) . ?
N3 C16 1.458(5) . ?
N4 C17 1.329(6) . ?
N4 C21 1.362(6) . ?
C2 C3 1.400(6) . ?
C2 C7 1.397(7) . ?
C3 C4 1.400(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.336(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(7) . ?
C7 C8 1.472(8) . ?
C9 C10 1.367(6) . ?
C9 C14 1.386(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C14 C15 1.500(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(6) . ?
C17 C18 1.377(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.518(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Pd2 O3 2.039(3) . ?
Pd2 N7 1.963(3) . ?
Pd2 N8 2.100(4) . ?
Pd2 C26 1.974(5) . ?
F7 C31 1.321(6) . ?
F8 C31 1.336(7) . ?
F9 C31 1.328(7) . ?
F10 C38 1.307(7) . ?
F11 C38 1.292(8) . ?
F12 C38 1.359(8) . ?
O3 C45 1.258(5) . ?
O4 C45 1.205(5) . ?
N5 H5A 0.8600 . ?
N5 C24 1.360(5) . ?
N5 C25 1.409(5) . ?
N6 H6A 0.8600 . ?
N6 C24 1.352(5) . ?
N6 C32 1.412(5) . ?
N7 C24 1.297(5) . ?
N7 C39 1.473(5) . ?
N8 C40 1.340(5) . ?
N8 C44 1.352(6) . ?
C25 C26 1.398(6) . ?
C25 C30 1.406(6) . ?
C26 C27 1.393(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(7) . ?
C30 C31 1.485(8) . ?
C32 C33 1.368(7) . ?
C32 C37 1.379(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.347(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(9) . ?
C37 C38 1.480(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.482(6) . ?
C40 C41 1.372(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.361(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.363(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.525(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 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
O1 Pd1 N4 93.08(17) . . ?
N3 Pd1 O1 174.28(16) . . ?
N3 Pd1 N4 81.21(15) . . ?
C3 Pd1 O1 93.08(18) . . ?
C3 Pd1 N3 92.59(16) . . ?
C3 Pd1 N4 168.00(16) . . ?
C22 O1 Pd1 123.6(3) . . ?
C1 N1 H1 115.0 . . ?
C1 N1 C2 130.1(4) . . ?
C2 N1 H1 115.0 . . ?
C1 N2 H2 118.5 . . ?
C1 N2 C9 122.9(4) . . ?
C9 N2 H2 118.5 . . ?
C1 N3 Pd1 127.1(3) . . ?
C1 N3 C16 116.9(3) . . ?
C16 N3 Pd1 115.6(3) . . ?
C17 N4 Pd1 114.0(3) . . ?
C17 N4 C21 117.6(5) . . ?
C21 N4 Pd1 126.7(4) . . ?
N1 C1 N2 115.8(4) . . ?
N3 C1 N1 122.1(4) . . ?
N3 C1 N2 122.1(4) . . ?
C3 C2 N1 121.4(4) . . ?
C7 C2 N1 117.8(4) . . ?
C7 C2 C3 120.8(4) . . ?
C2 C3 Pd1 123.2(3) . . ?
C2 C3 C4 116.7(5) . . ?
C4 C3 Pd1 119.9(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C8 121.9(5) . . ?
C6 C7 C2 119.7(5) . . ?
C6 C7 C8 118.4(5) . . ?
F4 C8 F6 104.4(5) . . ?
F4 C8 C7 114.5(5) . . ?
F5 C8 F4 105.8(5) . . ?
F5 C8 F6 105.5(5) . . ?
F5 C8 C7 113.7(5) . . ?
F6 C8 C7 112.2(5) . . ?
C10 C9 N2 119.6(4) . . ?
C10 C9 C14 119.2(4) . . ?
C14 C9 N2 121.2(4) . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C15 120.7(4) . . ?
C13 C14 C9 119.1(4) . . ?
C13 C14 C15 120.1(4) . . ?
F1 C15 C14 112.6(5) . . ?
F2 C15 F1 106.8(5) . . ?
F2 C15 F3 105.6(5) . . ?
F2 C15 C14 112.6(5) . . ?
F3 C15 F1 105.3(5) . . ?
F3 C15 C14 113.3(5) . . ?
N3 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
N3 C16 C17 111.3(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
N4 C17 C16 116.1(4) . . ?
N4 C17 C18 122.9(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(6) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
N4 C21 C20 121.8(6) . . ?
N4 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
O1 C22 C23 115.3(5) . . ?
O2 C22 O1 126.0(4) . . ?
O2 C22 C23 118.6(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 Pd2 N8 92.51(14) . . ?
N7 Pd2 O3 174.11(15) . . ?
N7 Pd2 N8 81.66(14) . . ?
N7 Pd2 C26 92.19(16) . . ?
C26 Pd2 O3 93.42(16) . . ?
C26 Pd2 N8 169.20(15) . . ?
C45 O3 Pd2 120.2(3) . . ?
C24 N5 H5A 115.7 . . ?
C24 N5 C25 128.6(4) . . ?
C25 N5 H5A 115.7 . . ?
C24 N6 H6A 117.9 . . ?
C24 N6 C32 124.1(4) . . ?
C32 N6 H6A 117.9 . . ?
C24 N7 Pd2 126.9(3) . . ?
C24 N7 C39 117.9(3) . . ?
C39 N7 Pd2 115.1(3) . . ?
C40 N8 Pd2 112.5(3) . . ?
C40 N8 C44 118.0(4) . . ?
C44 N8 Pd2 128.6(3) . . ?
N6 C24 N5 115.2(4) . . ?
N7 C24 N5 121.9(4) . . ?
N7 C24 N6 122.8(4) . . ?
C26 C25 N5 120.7(4) . . ?
C26 C25 C30 120.4(4) . . ?
C30 C25 N5 118.9(4) . . ?
C25 C26 Pd2 123.1(3) . . ?
C27 C26 Pd2 120.0(4) . . ?
C27 C26 C25 116.9(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(5) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C31 121.7(5) . . ?
C29 C30 C25 120.1(5) . . ?
C29 C30 C31 118.2(5) . . ?
F7 C31 F8 104.0(5) . . ?
F7 C31 F9 107.2(6) . . ?
F7 C31 C30 114.5(5) . . ?
F8 C31 C30 113.3(5) . . ?
F9 C31 F8 103.1(6) . . ?
F9 C31 C30 113.6(5) . . ?
C33 C32 N6 118.7(5) . . ?
C33 C32 C37 119.7(5) . . ?
C37 C32 N6 121.6(5) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(8) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(8) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 119.0(7) . . ?
C32 C37 C38 121.8(6) . . ?
C36 C37 C38 119.3(7) . . ?
F10 C38 F12 101.1(6) . . ?
F10 C38 C37 114.1(8) . . ?
F11 C38 F10 108.7(7) . . ?
F11 C38 F12 103.7(8) . . ?
F11 C38 C37 116.4(6) . . ?
F12 C38 C37 111.2(6) . . ?
N7 C39 H39A 109.2 . . ?
N7 C39 H39B 109.2 . . ?
N7 C39 C40 112.0(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
N8 C40 C39 117.2(4) . . ?
N8 C40 C41 121.7(5) . . ?
C41 C40 C39 121.1(4) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(5) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.3(5) . . ?
C44 C43 H43 120.8 . . ?
N8 C44 C43 122.6(5) . . ?
N8 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
O3 C45 C46 113.8(4) . . ?
O4 C45 O3 126.6(4) . . ?
O4 C45 C46 119.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O1 C22 O2 -0.4(8) . . . . ?
Pd1 O1 C22 C23 178.2(4) . . . . ?
Pd1 N3 C1 N1 12.2(6) . . . . ?
Pd1 N3 C1 N2 -169.8(3) . . . . ?
Pd1 N3 C16 C17 -7.8(4) . . . . ?
Pd1 N4 C17 C16 -14.3(5) . . . . ?
Pd1 N4 C17 C18 165.3(4) . . . . ?
Pd1 N4 C21 C20 -164.7(4) . . . . ?
Pd1 C3 C4 C5 177.0(5) . . . . ?
N1 C2 C3 Pd1 6.4(6) . . . . ?
N1 C2 C3 C4 -179.2(4) . . . . ?
N1 C2 C7 C6 177.2(5) . . . . ?
N1 C2 C7 C8 -4.9(7) . . . . ?
N2 C9 C10 C11 -178.7(4) . . . . ?
N2 C9 C14 C13 179.1(4) . . . . ?
N2 C9 C14 C15 2.4(7) . . . . ?
N3 C16 C17 N4 14.6(5) . . . . ?
N3 C16 C17 C18 -165.0(4) . . . . ?
N4 C17 C18 C19 0.6(7) . . . . ?
C1 N1 C2 C3 -18.8(7) . . . . ?
C1 N1 C2 C7 161.1(4) . . . . ?
C1 N2 C9 C10 -92.0(5) . . . . ?
C1 N2 C9 C14 90.7(5) . . . . ?
C1 N3 C16 C17 179.0(4) . . . . ?
C2 N1 C1 N2 -169.2(4) . . . . ?
C2 N1 C1 N3 8.9(7) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C2 C7 C8 F4 56.2(7) . . . . ?
C2 C7 C8 F5 178.0(5) . . . . ?
C2 C7 C8 F6 -62.4(7) . . . . ?
C3 C2 C7 C6 -3.0(7) . . . . ?
C3 C2 C7 C8 175.0(5) . . . . ?
C3 C4 C5 C6 -3.7(10) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C5 C6 C7 C2 1.7(9) . . . . ?
C5 C6 C7 C8 -176.3(6) . . . . ?
C6 C7 C8 F4 -125.8(6) . . . . ?
C6 C7 C8 F5 -4.0(8) . . . . ?
C6 C7 C8 F6 115.5(6) . . . . ?
C7 C2 C3 Pd1 -173.5(3) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C9 N2 C1 N1 4.4(6) . . . . ?
C9 N2 C1 N3 -173.8(4) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C9 C14 C15 F1 -176.9(5) . . . . ?
C9 C14 C15 F2 62.3(7) . . . . ?
C9 C14 C15 F3 -57.5(7) . . . . ?
C10 C9 C14 C13 1.7(7) . . . . ?
C10 C9 C14 C15 -175.0(5) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C12 C13 C14 C9 -1.1(8) . . . . ?
C12 C13 C14 C15 175.6(5) . . . . ?
C13 C14 C15 F1 6.4(8) . . . . ?
C13 C14 C15 F2 -114.4(5) . . . . ?
C13 C14 C15 F3 125.8(5) . . . . ?
C14 C9 C10 C11 -1.2(7) . . . . ?
C16 N3 C1 N1 -175.6(4) . . . . ?
C16 N3 C1 N2 2.4(6) . . . . ?
C16 C17 C18 C19 -179.8(4) . . . . ?
C17 N4 C21 C20 -0.5(7) . . . . ?
C17 C18 C19 C20 1.0(8) . . . . ?
C18 C19 C20 C21 -2.3(9) . . . . ?
C19 C20 C21 N4 2.2(9) . . . . ?
C21 N4 C17 C16 179.5(4) . . . . ?
C21 N4 C17 C18 -0.8(7) . . . . ?
Pd2 O3 C45 O4 -1.0(7) . . . . ?
Pd2 O3 C45 C46 178.4(3) . . . . ?
Pd2 N7 C24 N5 6.1(6) . . . . ?
Pd2 N7 C24 N6 -173.5(3) . . . . ?
Pd2 N7 C39 C40 2.8(5) . . . . ?
Pd2 N8 C40 C39 -12.9(5) . . . . ?
Pd2 N8 C40 C41 169.0(4) . . . . ?
Pd2 N8 C44 C43 -168.0(5) . . . . ?
Pd2 C26 C27 C28 179.6(4) . . . . ?
N5 C25 C26 Pd2 -0.2(6) . . . . ?
N5 C25 C26 C27 176.6(4) . . . . ?
N5 C25 C30 C29 -177.6(4) . . . . ?
N5 C25 C30 C31 4.1(7) . . . . ?
N6 C32 C33 C34 -179.7(6) . . . . ?
N6 C32 C37 C36 -179.6(5) . . . . ?
N6 C32 C37 C38 0.9(8) . . . . ?
N7 C39 C40 N8 7.1(6) . . . . ?
N7 C39 C40 C41 -174.7(5) . . . . ?
N8 C40 C41 C42 0.9(9) . . . . ?
C24 N5 C25 C26 -23.6(6) . . . . ?
C24 N5 C25 C30 158.0(4) . . . . ?
C24 N6 C32 C33 -108.0(6) . . . . ?
C24 N6 C32 C37 73.7(6) . . . . ?
C24 N7 C39 C40 -173.7(4) . . . . ?
C25 N5 C24 N6 -159.6(4) . . . . ?
C25 N5 C24 N7 20.9(7) . . . . ?
C25 C26 C27 C28 2.7(7) . . . . ?
C25 C30 C31 F7 174.6(5) . . . . ?
C25 C30 C31 F8 -66.2(7) . . . . ?
C25 C30 C31 F9 50.9(8) . . . . ?
C26 C25 C30 C29 4.0(7) . . . . ?
C26 C25 C30 C31 -174.3(5) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C28 C29 C30 -2.2(8) . . . . ?
C28 C29 C30 C25 -0.3(8) . . . . ?
C28 C29 C30 C31 178.1(5) . . . . ?
C29 C30 C31 F7 -3.7(8) . . . . ?
C29 C30 C31 F8 115.4(6) . . . . ?
C29 C30 C31 F9 -127.4(6) . . . . ?
C30 C25 C26 Pd2 178.1(3) . . . . ?
C30 C25 C26 C27 -5.1(6) . . . . ?
C32 N6 C24 N5 15.1(6) . . . . ?
C32 N6 C24 N7 -165.3(4) . . . . ?
C32 C33 C34 C35 0.3(11) . . . . ?
C32 C37 C38 F10 168.9(6) . . . . ?
C32 C37 C38 F11 -63.1(9) . . . . ?
C32 C37 C38 F12 55.3(8) . . . . ?
C33 C32 C37 C36 2.1(8) . . . . ?
C33 C32 C37 C38 -177.4(6) . . . . ?
C33 C34 C35 C36 -0.2(14) . . . . ?
C34 C35 C36 C37 1.0(14) . . . . ?
C35 C36 C37 C32 -2.0(11) . . . . ?
C35 C36 C37 C38 177.6(8) . . . . ?
C36 C37 C38 F10 -10.6(10) . . . . ?
C36 C37 C38 F11 117.3(7) . . . . ?
C36 C37 C38 F12 -124.2(7) . . . . ?
C37 C32 C33 C34 -1.3(9) . . . . ?
C39 N7 C24 N5 -178.0(4) . . . . ?
C39 N7 C24 N6 2.5(6) . . . . ?
C39 C40 C41 C42 -177.1(6) . . . . ?
C40 N8 C44 C43 -0.2(8) . . . . ?
C40 C41 C42 C43 -0.1(11) . . . . ?
C41 C42 C43 C44 -0.8(11) . . . . ?
C42 C43 C44 N8 1.0(10) . . . . ?
C44 N8 C40 C39 177.3(4) . . . . ?
C44 N8 C40 C41 -0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_Complex-7           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: The Theta(Min) is 3.5370 Deg. All Reflections with a
Theta Value below 3.5370 Deg are Excluded.
;
####################################################################### 
# 
# 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_Complex-17
_database_code_depnum_ccdc_archive 'CCDC 2297110'
loop_
_audit_author_name
_audit_author_address
'NITISH KUMAR SINHA'
;University of Delhi
India
;
_audit_update_record             
;
2024-02-16 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2024-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C30 H23 F6 N5 Pd, 0.5(C7 H8)'
_chemical_formula_sum            'C33.5 H27 F6 N5 Pd'
_chemical_formula_weight         720.027
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pd -0.97750 1.01175 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.7513(2)
_cell_length_b                   12.4438(3)
_cell_length_c                   14.6041(4)
_cell_angle_alpha                92.799(2)
_cell_angle_beta                 96.175(2)
_cell_angle_gamma                100.159(2)
_cell_volume                     1552.62(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3290
_cell_measurement_theta_min      3.1190
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             724.558
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31500
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9980
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  38.00   0.50    0.80    --    5.37 -99.00-150.00  122
  2  ω    -23.00  38.00   0.50    0.80    --    5.37 -99.00-120.00  122
  3  ω    -23.00  38.00   0.50    0.80    --    5.37 -99.00 -60.00  122
  4  ω    -23.00  38.00   0.50    0.80    --    5.37 -99.00 120.00  122
  5  ω    -78.00   8.00   0.50    0.80    --   -5.21 -38.00 120.00  172
  6  ω    -80.00 -46.00   0.50    0.80    --   -5.21 -19.00   0.00   68
  7  ω    -17.00  78.00   0.50    0.80    --    5.37  77.00  30.00  190
  8  ω     -8.00  78.00   0.50    0.80    --    5.37  38.00 -30.00  172
  9  ω     -8.00  78.00   0.50    0.80    --    5.37  38.00 -90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5643
_reflns_number_total             6336
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4110
_refine_diff_density_min         -0.5302
_refine_diff_density_rms         0.0619
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.4732
_refine_ls_extinction_coef       0.0064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.0256
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0744
_olex2_refinement_description    
;
1. Restrained distances
 C31-C32
 1.51 with sigma of 0.02
 C32-C33 = C32-C37 = C34-C35
 1.39 with sigma of 0.02
 C33-C34 = C35-C36 = C36-C37
 1.38 with sigma of 0.02
 C32-C34
 2.42 with sigma of 0.04
 C33-C35
 2.39 with sigma of 0.04
 C32-C36
 2.41 with sigma of 0.04
 C34-C36 = C35-C37
 2.4 with sigma of 0.04
 C31-C33 = C31-C37
 2.52 with sigma of 0.04
 C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C37 \\sim C37-C32
 with sigma of 0.02
 C32-C36 \\sim C32-C34 \\sim C37-C35 \\sim C33-C37 \\sim C34-C36 \\sim C33-C35
 with sigma of 0.04
 C31-C37 \\sim C31-C33
 with sigma of 0.04
2. Restrained planarity
 C31, C32, C33, C34, C35, C36, C37
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C31, C32, C33, C34, C35, C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, C33, C37, C34, C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C31(0.5) H31a(0.5) H31b(0.5) H31c(0.5) C32(0.5) C33(0.5) H33(0.5)
 C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37)
6.c Fitted hexagon refined as free rotating group:
 C32(C33,C34,C35,C36,C37)
6.d Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pd1 Pd 0.218632(17) 0.564132(12) 0.609279(10) 0.04139(7) Uani 1.000000 . . . .
F1 F 0.0264(3) 1.04380(15) 0.71236(15) 0.1234(9) Uani 1.000000 . . . .
F2 F -0.0028(4) 0.92211(19) 0.80907(15) 0.1344(10) Uani 1.000000 . . . .
F3 F 0.2249(3) 0.98751(16) 0.77775(17) 0.1270(9) Uani 1.000000 . . . .
F4 F 0.6578(3) 0.8586(2) 1.04620(16) 0.1140(7) Uani 1.000000 . . . .
F5 F 0.5647(2) 0.69048(16) 1.00565(12) 0.0923(5) Uani 1.000000 . . . .
F6 F 0.5772(3) 0.80861(17) 0.90361(13) 0.0986(6) Uani 1.000000 . . . .
N1 N 0.1935(3) 0.75668(15) 0.76346(13) 0.0583(5) Uani 1.000000 . . . .
H1 H 0.2197(3) 0.81574(15) 0.79899(13) 0.0699(6) Uiso 1.000000 R . . .
N2 N 0.2696(3) 0.66448(17) 0.89110(13) 0.0671(6) Uani 1.000000 . . . .
N3 N 0.2330(2) 0.57619(15) 0.74575(12) 0.0506(4) Uani 1.000000 . . . .
N4 N 0.3277(2) 0.42913(15) 0.63865(13) 0.0496(4) Uani 1.000000 . . . .
N5 N 0.2174(2) 0.53592(15) 0.39622(12) 0.0484(4) Uani 1.000000 . . . .
C1 C 0.2305(3) 0.66387(18) 0.80236(15) 0.0515(5) Uani 1.000000 . . . .
C2 C 0.1209(3) 0.77000(17) 0.67623(14) 0.0457(5) Uani 1.000000 . . . .
C3 C 0.1087(2) 0.69241(16) 0.60082(14) 0.0425(4) Uani 1.000000 . . . .
C4 C 0.0213(2) 0.71128(18) 0.51974(15) 0.0475(5) Uani 1.000000 . . . .
H4 H 0.0046(2) 0.65808(18) 0.47094(15) 0.0570(6) Uiso 1.000000 R . . .
C5 C -0.0417(3) 0.8039(2) 0.50762(17) 0.0559(6) Uani 1.000000 . . . .
H5 H -0.0986(3) 0.8129(2) 0.45185(17) 0.0671(7) Uiso 1.000000 R . . .
C6 C -0.0194(3) 0.8833(2) 0.57935(17) 0.0586(6) Uani 1.000000 . . . .
H6 H -0.0574(3) 0.9478(2) 0.57142(17) 0.0703(7) Uiso 1.000000 R . . .
C7 C 0.0598(3) 0.86679(18) 0.66322(16) 0.0548(5) Uani 1.000000 . . . .
C8 C 0.0771(5) 0.9547(3) 0.7395(2) 0.0860(10) Uani 1.000000 . . . .
C9 C 0.2538(4) 0.7514(2) 0.95120(15) 0.0625(6) Uani 1.000000 . . . .
C10 C 0.1088(4) 0.7752(3) 0.9662(2) 0.0776(8) Uani 1.000000 . . . .
H10 H 0.0186(4) 0.7355(3) 0.9324(2) 0.0931(10) Uiso 1.000000 R . . .
C11 C 0.0974(5) 0.8585(3) 1.0317(2) 0.0896(10) Uani 1.000000 . . . .
H11 H -0.0001(5) 0.8752(3) 1.0394(2) 0.1076(12) Uiso 1.000000 R . . .
C12 C 0.2263(5) 0.9151(3) 1.0840(2) 0.0930(10) Uani 1.000000 . . . .
H12 H 0.2168(5) 0.9685(3) 1.1288(2) 0.1116(12) Uiso 1.000000 R . . .
C13 C 0.3696(4) 0.8933(2) 1.0708(2) 0.0813(9) Uani 1.000000 . . . .
H13 H 0.4582(4) 0.9329(2) 1.1062(2) 0.0976(10) Uiso 1.000000 R . . .
C14 C 0.3852(4) 0.8126(2) 1.00490(16) 0.0650(7) Uani 1.000000 . . . .
C15 C 0.5444(4) 0.7935(3) 0.9902(2) 0.0797(8) Uani 1.000000 . . . .
C16 C 0.2763(3) 0.48374(19) 0.79235(16) 0.0608(6) Uani 1.000000 . . . .
H16a H 0.3591(3) 0.51001(19) 0.84217(16) 0.0730(7) Uiso 1.000000 R . . .
H16b H 0.1870(3) 0.44563(19) 0.81906(16) 0.0730(7) Uiso 1.000000 R . . .
C17 C 0.3307(3) 0.40597(19) 0.72727(17) 0.0559(6) Uani 1.000000 . . . .
C18 C 0.3841(4) 0.3140(2) 0.7570(2) 0.0783(8) Uani 1.000000 . . . .
H18 H 0.3840(4) 0.2980(2) 0.8185(2) 0.0940(10) Uiso 1.000000 R . . .
C19 C 0.4374(4) 0.2462(2) 0.6956(2) 0.0837(9) Uani 1.000000 . . . .
H19 H 0.4731(4) 0.1840(2) 0.7151(2) 0.1005(11) Uiso 1.000000 R . . .
C20 C 0.4371(3) 0.2712(2) 0.6056(2) 0.0744(8) Uani 1.000000 . . . .
H20 H 0.4740(3) 0.2271(2) 0.5630(2) 0.0892(9) Uiso 1.000000 R . . .
C21 C 0.3817(3) 0.3626(2) 0.57928(18) 0.0604(6) Uani 1.000000 . . . .
H21 H 0.3812(3) 0.3794(2) 0.51792(18) 0.0725(7) Uiso 1.000000 R . . .
C22 C 0.2150(3) 0.54704(17) 0.47468(15) 0.0456(5) Uani 1.000000 . . . .
C23 C 0.2192(3) 0.5258(2) 0.29959(15) 0.0547(5) Uani 1.000000 . . . .
C24 C 0.2688(3) 0.4349(2) 0.26111(17) 0.0626(6) Uani 1.000000 . . . .
C25 C 0.2739(4) 0.4306(3) 0.1660(2) 0.0863(9) Uani 1.000000 . . . .
H25 H 0.3068(4) 0.3717(3) 0.1374(2) 0.1036(11) Uiso 1.000000 R . . .
C26 C 0.2312(5) 0.5117(3) 0.1135(2) 0.0990(11) Uani 1.000000 . . . .
H26 H 0.2361(5) 0.5072(3) 0.0502(2) 0.1187(13) Uiso 1.000000 R . . .
C27 C 0.1816(4) 0.5987(3) 0.1539(2) 0.0875(9) Uani 1.000000 . . . .
H27 H 0.1522(4) 0.6525(3) 0.1173(2) 0.1050(11) Uiso 1.000000 R . . .
C28 C 0.1741(3) 0.6085(2) 0.24777(17) 0.0663(7) Uani 1.000000 . . . .
C29 C 0.3169(4) 0.3475(2) 0.3179(2) 0.0749(8) Uani 1.000000 . . . .
H29a H 0.4147(14) 0.3758(6) 0.3548(12) 0.1123(11) Uiso 1.000000 GR . . .
H29b H 0.2385(13) 0.3240(13) 0.3575(12) 0.1123(11) Uiso 1.000000 GR . . .
H29c H 0.329(3) 0.2866(8) 0.2781(2) 0.1123(11) Uiso 1.000000 GR . . .
C30 C 0.1227(4) 0.7057(3) 0.2916(2) 0.0847(9) Uani 1.000000 . . . .
H30a H 0.0193(11) 0.6841(5) 0.3086(15) 0.1270(14) Uiso 1.000000 GR . . .
H30b H 0.1935(16) 0.7336(12) 0.3458(9) 0.1270(14) Uiso 1.000000 GR . . .
H30c H 0.122(3) 0.7616(8) 0.2486(6) 0.1270(14) Uiso 1.000000 GR . . .
C31 C 0.5671(16) 0.9349(10) 0.6609(8) 0.177(4) Uani 0.500000 D U P -1
H31a H 0.482(5) 0.934(9) 0.697(3) 0.265(6) Uiso 0.500000 GR . P -1
H31b H 0.592(13) 0.863(4) 0.6550(9) 0.265(6) Uiso 0.500000 GR . P -1
H31c H 0.657(8) 0.985(5) 0.690(3) 0.265(6) Uiso 0.500000 GR . P -1
C32 C 0.5217(8) 0.9702(6) 0.5680(5) 0.106(3) Uani 0.500000 D U P -1
C33 C 0.3785(8) 0.9295(6) 0.5163(5) 0.080(2) Uani 0.500000 DG U P -1
H33 H 0.3050(8) 0.8784(6) 0.5402(5) 0.096(2) Uiso 0.500000 R . P -1
C34 C 0.3452(10) 0.9651(7) 0.4289(5) 0.113(3) Uani 0.500000 DG U P -1
H34 H 0.2494(10) 0.9379(7) 0.3943(5) 0.135(3) Uiso 0.500000 R . P -1
C35 C 0.4550(13) 1.0415(8) 0.3932(6) 0.135(4) Uani 0.500000 DG U P -1
H35 H 0.4327(13) 1.0653(8) 0.3347(6) 0.161(5) Uiso 0.500000 R . P -1
C36 C 0.5982(12) 1.0822(8) 0.4449(7) 0.147(5) Uani 0.500000 DG U P -1
H36 H 0.6717(12) 1.1333(8) 0.4211(7) 0.176(6) Uiso 0.500000 R . P -1
C37 C 0.6315(8) 1.0465(7) 0.5323(7) 0.116(4) Uani 0.500000 DG U P -1
H37 H 0.7273(8) 1.0738(7) 0.5669(7) 0.139(4) Uiso 0.500000 R . P -1


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 N3 1.9801(17) . y
Pd1 N4 2.1129(18) . y
Pd1 C3 2.006(2) . y
Pd1 C22 1.963(2) . y
F1 C8 1.328(3) . ?
F2 C8 1.334(4) . ?
F3 C8 1.337(4) . ?
F4 C15 1.336(4) . ?
F5 C15 1.351(3) . ?
F6 C15 1.342(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.385(3) . ?
N1 C2 1.392(3) . ?
N2 C1 1.304(3) . ?
N2 C9 1.395(3) . ?
N3 C1 1.341(3) . ?
N3 C16 1.451(3) . ?
N4 C17 1.338(3) . ?
N4 C21 1.348(3) . ?
N5 C22 1.150(3) . ?
N5 C23 1.413(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.414(3) . ?
C3 C4 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 C8 1.498(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.399(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.354(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 C15 1.491(4) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.495(3) . ?
C17 C18 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.396(4) . ?
C23 C28 1.393(4) . ?
C24 C25 1.393(4) . ?
C24 C29 1.490(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 C30 1.502(4) . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C31 C32 1.481(11) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 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
N4 Pd1 N3 80.59(7) . . y
C3 Pd1 N3 91.21(8) . . y
C3 Pd1 N4 171.57(7) . . y
C22 Pd1 N3 176.47(8) . . y
C22 Pd1 N4 96.14(8) . . y
C22 Pd1 C3 92.11(8) . . y
C1 N1 H1 114.73(12) . . ?
C2 N1 H1 114.73(12) . . ?
C2 N1 C1 130.54(19) . . ?
C9 N2 C1 121.6(2) . . ?
C1 N3 Pd1 128.87(14) . . ?
C16 N3 Pd1 116.08(14) . . ?
C16 N3 C1 114.28(18) . . ?
C17 N4 Pd1 112.87(15) . . ?
C21 N4 Pd1 128.24(16) . . ?
C21 N4 C17 118.7(2) . . ?
C23 N5 C22 178.1(2) . . ?
N2 C1 N1 120.4(2) . . ?
N3 C1 N1 118.11(18) . . ?
N3 C1 N2 121.4(2) . . ?
C3 C2 N1 122.81(19) . . ?
C7 C2 N1 117.94(19) . . ?
C7 C2 C3 119.24(19) . . ?
C2 C3 Pd1 121.34(15) . . ?
C4 C3 Pd1 121.84(16) . . ?
C4 C3 C2 116.79(19) . . ?
H4 C4 C3 118.09(13) . . ?
C5 C4 C3 123.8(2) . . ?
C5 C4 H4 118.09(14) . . ?
H5 C5 C4 120.52(14) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.52(13) . . ?
H6 C6 C5 120.05(13) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.05(14) . . ?
C6 C7 C2 120.9(2) . . ?
C8 C7 C2 121.5(2) . . ?
C8 C7 C6 117.6(2) . . ?
F2 C8 F1 105.7(3) . . ?
F3 C8 F1 106.5(3) . . ?
F3 C8 F2 105.2(3) . . ?
C7 C8 F1 113.1(2) . . ?
C7 C8 F2 112.5(3) . . ?
C7 C8 F3 113.2(3) . . ?
C10 C9 N2 122.3(3) . . ?
C14 C9 N2 120.2(3) . . ?
C14 C9 C10 117.2(2) . . ?
H10 C10 C9 119.72(17) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7(2) . . ?
H11 C11 C10 119.5(2) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.52(19) . . ?
H12 C12 C11 120.17(19) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2(2) . . ?
H13 C13 C12 119.6(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6(2) . . ?
C13 C14 C9 120.8(3) . . ?
C15 C14 C9 119.9(2) . . ?
C15 C14 C13 119.3(3) . . ?
F5 C15 F4 105.3(3) . . ?
F6 C15 F4 106.8(3) . . ?
F6 C15 F5 105.4(2) . . ?
C14 C15 F4 112.9(2) . . ?
C14 C15 F5 113.0(3) . . ?
C14 C15 F6 112.8(3) . . ?
H16a C16 N3 109.35(13) . . ?
H16b C16 N3 109.35(14) . . ?
H16b C16 H16a 108.0 . . ?
C17 C16 N3 111.38(19) . . ?
C17 C16 H16a 109.35(14) . . ?
C17 C16 H16b 109.35(14) . . ?
C16 C17 N4 117.56(19) . . ?
C18 C17 N4 120.7(2) . . ?
C18 C17 C16 121.7(2) . . ?
H18 C18 C17 119.99(16) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 119.99(17) . . ?
H19 C19 C18 120.45(17) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.45(16) . . ?
H20 C20 C19 120.62(16) . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20 120.62(17) . . ?
C20 C21 N4 122.7(3) . . ?
H21 C21 N4 118.67(14) . . ?
H21 C21 C20 118.67(17) . . ?
N5 C22 Pd1 177.80(19) . . ?
C24 C23 N5 118.5(2) . . ?
C28 C23 N5 118.1(2) . . ?
C28 C23 C24 123.4(2) . . ?
C25 C24 C23 116.3(3) . . ?
C29 C24 C23 122.4(2) . . ?
C29 C24 C25 121.2(3) . . ?
H25 C25 C24 119.33(19) . . ?
C26 C25 C24 121.3(3) . . ?
C26 C25 H25 119.33(18) . . ?
H26 C26 C25 119.79(18) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.79(19) . . ?
H27 C27 C26 119.33(19) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.33(19) . . ?
C27 C28 C23 117.2(3) . . ?
C30 C28 C23 121.9(2) . . ?
C30 C28 C27 120.9(3) . . ?
H29a C29 C24 109.5 . . ?
H29b C29 C24 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C24 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C32 C31 H31a 109.5 . . ?
C32 C31 H31b 109.5 . . ?
C32 C31 H31c 109.5 . . ?
C33 C32 C31 123.3 . . ?
C37 C32 C31 116.7 . . ?
C37 C32 C33 120.0 . . ?
H33 C33 C32 120.0(2) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0(2) . . ?
H34 C34 C33 120.0(2) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0(2) . . ?
H35 C35 C34 120.0(2) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0(2) . . ?
H36 C36 C35 120.0(2) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0(2) . . ?
C36 C37 C32 120.0 . . ?
H37 C37 C32 120.0(2) . . ?
H37 C37 C36 120.0(2) . . ?

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 N3 C1 N1 9.2(2) . . . . ?
Pd1 N3 C1 N2 -167.2(2) . . . . ?
Pd1 N3 C16 C17 10.66(17) . . . . ?
Pd1 N4 C17 C16 -6.95(18) . . . . ?
Pd1 N4 C17 C18 173.8(2) . . . . ?
Pd1 N4 C21 C20 -173.7(2) . . . . ?
Pd1 C3 C2 N1 -7.5(2) . . . . ?
Pd1 C3 C2 C7 171.24(17) . . . . ?
Pd1 C3 C4 C5 -172.69(17) . . . . ?
F1 C8 C7 C2 173.8(3) . . . . ?
F1 C8 C7 C6 -6.7(4) . . . . ?
F2 C8 C7 C2 -66.5(3) . . . . ?
F2 C8 C7 C6 113.0(3) . . . . ?
F3 C8 C7 C2 52.6(3) . . . . ?
F3 C8 C7 C6 -127.9(3) . . . . ?
F4 C15 C14 C9 179.6(2) . . . . ?
F4 C15 C14 C13 1.1(3) . . . . ?
F5 C15 C14 C9 -61.0(3) . . . . ?
F5 C15 C14 C13 120.4(3) . . . . ?
F6 C15 C14 C9 58.4(3) . . . . ?
F6 C15 C14 C13 -120.2(3) . . . . ?
N1 C1 N2 C9 9.5(3) . . . . ?
N1 C1 N3 C16 178.6(2) . . . . ?
N1 C2 C3 C4 174.5(2) . . . . ?
N1 C2 C7 C6 -177.4(2) . . . . ?
N1 C2 C7 C8 2.2(3) . . . . ?
N2 C1 N3 C16 2.2(3) . . . . ?
N2 C9 C10 C11 175.7(3) . . . . ?
N2 C9 C14 C13 -174.4(2) . . . . ?
N2 C9 C14 C15 7.0(3) . . . . ?
N3 C16 C17 N4 -1.9(3) . . . . ?
N3 C16 C17 C18 177.3(2) . . . . ?
N4 C17 C18 C19 1.1(3) . . . . ?
N4 C21 C20 C19 0.2(3) . . . . ?
N5 C23 C24 C25 -177.8(3) . . . . ?
N5 C23 C24 C29 1.1(3) . . . . ?
N5 C23 C28 C27 178.0(3) . . . . ?
N5 C23 C28 C30 -0.7(3) . . . . ?
C2 C3 C4 C5 5.3(2) . . . . ?
C2 C7 C6 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 -2.7(3) . . . . ?
C5 C6 C7 C8 -178.5(3) . . . . ?
C9 C10 C11 C12 -2.3(4) . . . . ?
C9 C14 C13 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 2.2(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 178.1(3) . . . . ?
C16 C17 C18 C19 -178.1(3) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C23 C28 C27 C26 -0.0(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C30 178.7(4) . . . . ?
C31 C32 C33 C34 -178.9(6) . . . . ?
C31 C32 C37 C36 178.9(6) . . . . ?
C32 C33 C34 C35 -0.0(3) . . . . ?
C32 C37 C36 C35 -0.0(3) . . . . ?
C33 C34 C35 C36 -0.0(3) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?


_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
;
loop_
_restr_chirality_atom_site_label_1
_restr_chirality_atom_site_label_2
_restr_chirality_atom_site_label_3
_restr_chirality_atom_site_label_4
_restr_chirality_site_symmetry_1
_restr_chirality_site_symmetry_2
_restr_chirality_site_symmetry_3
_restr_chirality_site_symmetry_4
_restr_chirality_volume_target
_restr_chirality_weight_param
_restr_chirality_diff
C32 C33 C36 C37 1 1 1 1 0.0000 0.1000 -0.0000
C33 C36 C37 C31 1 1 1 1 0.0000 0.1000 -0.0821
C34 C32 C33 C36 1 1 1 1 0.0000 0.1000 0.0000
C36 C37 C31 C35 1 1 1 1 0.0000 0.1000 0.0410

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C31 C32 1 1.5100 0.0200 0.0291
C31 C33 1 2.5200 0.0400 -0.0063
C31 C37 1 2.5200 0.0400 0.0752
C32 C33 1 1.3900 0.0200 0.0000
C32 C34 1 2.4200 0.0400 0.0124
C32 C36 1 2.4100 0.0400 0.0024
C32 C37 1 1.3900 0.0200 0.0000
C33 C34 1 1.3800 0.0200 -0.0100
C33 C35 1 2.3900 0.0400 -0.0176
C34 C35 1 1.3900 0.0200 0.0000
C34 C36 1 2.4000 0.0400 -0.0076
C35 C36 1 1.3800 0.0200 -0.0100
C35 C37 1 2.4000 0.0400 -0.0076
C36 C37 1 1.3800 0.0200 -0.0100

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C31 C33 1 3
C31 C37 1 3
C32 C33 1 1
C32 C34 1 2
C32 C36 1 2
C33 C34 1 1
C33 C35 1 2
C33 C37 1 2
C34 C35 1 1
C34 C36 1 2
C35 C36 1 1
C36 C37 1 1
C37 C32 1 1
C37 C35 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3900 0.0000 0.0000
2 0.0400 2.4076 0.0000 0.0000
3 0.0400 2.4856 0.0408 0.0408

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C31 C32 0.004000 0.003001 -0.001705 0.004770
C31 C32 0.004000 0.003001 -0.001705 0.004770
C31 C33 0.004000 0.004726 0.042352 0.047025
C31 C33 0.004000 0.004726 0.042352 0.047025
C31 C37 0.004000 0.029705 -0.080712 0.031421
C31 C37 0.004000 0.029705 -0.080712 0.031421
C32 C33 0.004000 -0.000012 0.015728 0.016498
C32 C33 0.004000 -0.000012 0.015728 0.016498
C32 C34 0.004000 -0.005565 -0.038355 -0.008907
C32 C34 0.004000 -0.005565 -0.038355 -0.008907
C32 C36 0.004000 0.002472 -0.002735 -0.010995
C32 C36 0.004000 0.002472 -0.002735 -0.010995
C32 C37 0.004000 0.006914 -0.012664 0.014789
C32 C37 0.004000 0.006914 -0.012664 0.014789
C33 C34 0.004000 -0.005270 0.008012 -0.014197
C33 C34 0.004000 -0.005270 0.008012 -0.014197
C33 C35 0.004000 -0.002813 0.030317 -0.036729
C33 C35 0.004000 -0.002813 0.030317 -0.036729
C33 C37 0.004000 0.003722 -0.016863 -0.024579
C33 C37 0.004000 0.003722 -0.016863 -0.024579
C34 C35 0.004000 -0.003414 0.016111 -0.003831
C34 C35 0.004000 -0.003414 0.016111 -0.003831
C34 C36 0.004000 -0.009231 0.005478 -0.010592
C34 C36 0.004000 -0.009231 0.005478 -0.010592
C35 C36 0.004000 0.001408 0.018886 0.011752
C35 C36 0.004000 0.001408 0.018886 0.011752
C35 C37 0.004000 0.015512 0.070336 0.016014
C35 C37 0.004000 0.015512 0.070336 0.016014
C36 C37 0.004000 0.009382 0.015529 -0.000073
C36 C37 0.004000 0.009382 0.015529 -0.000073

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C31 C32 0.0400
C33 C34 0.0400
C34 C35 0.0400
C35 C36 0.0400
C36 C37 0.0400

# start Validation Reply Form
_vrf_PLAT910_Complex-17          
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min). 24 Note 
RESPONSE: The Theta(Min) is 3.1190 Deg. All Reflections with a
Theta Value below 3.1190 Deg are Excluded.
;
