# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_Pd
_database_code_depnum_ccdc_archive 'CCDC 2044698'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_4_Pd                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C92 Check
RESPONSE: The structure of the ligand is unambigous, the error is caused by small disorder of the ring but the structure is correct.
;
# Added during the CSD deposition process: Monday 16 November 2020 05:04 PM
# end Validation Reply Form

_publcif_datablock.id            {3d584a90-0417-44d4-bae1-ee3beb1e9e35}

_chemical_name_systematic        ?
_chemical_name_common            AR89
_chemical_formula_moiety         'C26 H24 F6 N2 O6 Pd2'
_chemical_formula_sum            'C26 H24 F6 N2 O6 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         787.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9432(6)
_cell_length_b                   15.8649(5)
_cell_length_c                   21.6563(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.2730(10)
_cell_angle_gamma                90
_cell_volume                     5619.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    251
_cell_measurement_theta_min      3.0885
_cell_measurement_theta_max      20.7804
_cell_measurement_temperature    295.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.148
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104

_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            39605
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             11018
_reflns_number_gt                7945
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1337
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         11018
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+14.3859P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00011(8)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3364(4) 0.3168(4) 0.4369(3) 0.0562(15) Uani d . . . 1 . .
C C2 0.4983(4) 0.2934(4) 0.3896(3) 0.0630(16) Uani d . . . 1 . .
C C6 0.9973(4) 0.2849(4) 0.4071(4) 0.0689(18) Uani d . . . 1 . .
C C7 0.8295(4) 0.3257(4) 0.4449(4) 0.0648(17) Uani d . . . 1 . .
C C10 0.3435(5) 0.3666(5) 0.4984(4) 0.076(2) Uani d . . . 1 . .
C C20 0.5787(4) 0.3383(5) 0.4281(4) 0.075(2) Uani d . . . 1 . .
C C30 0.2802(4) 0.3272(4) 0.1506(3) 0.0677(17) Uani d . . . 1 . .
C C31 0.1616(5) 0.3945(6) 0.0670(4) 0.095(3) Uani d . . . 1 . .
H H31A 0.192856 0.444016 0.066149 0.114 Uiso calc U . R 1 . .
H H31B 0.161863 0.356368 0.032136 0.114 Uiso calc U . R 1 . .
C C32 0.0788(6) 0.4197(6) 0.0507(4) 0.108(3) Uani d . . . 1 . .
H H32A 0.052464 0.433321 0.002816 0.13 Uiso calc U . R 1 . .
H H32B 0.079084 0.470292 0.075937 0.13 Uiso calc U . R 1 . .
C C33 0.0311(5) 0.3538(7) 0.0661(4) 0.101(3) Uani d . . . 1 . .
H H33A 0.025929 0.304846 0.037836 0.121 Uiso calc U . R 1 . .
H H33B -0.023292 0.374656 0.056714 0.121 Uiso calc U . R 1 . .
C C33A 0.0736(4) 0.3295(5) 0.1397(4) 0.0739(19) Uani d . . . 1 . .
C C34 0.0276(5) 0.3072(5) 0.1744(5) 0.091(2) Uani d . . . 1 . .
H H34 -0.029085 0.305671 0.151665 0.109 Uiso calc U . R 1 . .
C C35 0.0635(5) 0.2872(6) 0.2422(5) 0.092(2) Uani d . . . 1 . .
H H35 0.031899 0.270624 0.264983 0.111 Uiso calc U . R 1 . .
C C36 0.1503(5) 0.2923(5) 0.2766(4) 0.081(2) Uani d . . . 1 . .
H H36 0.175575 0.280639 0.322736 0.097 Uiso calc U . R 1 . .
C C37 0.1960(4) 0.3141(4) 0.2428(3) 0.0601(15) Uani d . . . 1 . .
C C37A 0.1572(4) 0.3325(4) 0.1731(3) 0.0587(16) Uani d . . . 1 . .
C C39 0.3193(5) 0.3358(6) 0.1027(4) 0.100(3) Uani d . . . 1 . .
H H39A 0.370065 0.305519 0.11979 0.15 Uiso calc U . R 1 . .
H H39B 0.329387 0.394301 0.097809 0.15 Uiso calc U . R 1 . .
H H39C 0.283685 0.313176 0.059513 0.15 Uiso calc U . R 1 . .
C C40 0.3389(6) 0.0666(4) 0.2591(4) 0.078(2) Uani d . . . 1 . .
C C41 0.2039(7) 0.0675(7) 0.1665(4) 0.117(3) Uani d . . . 1 . .
H H41A 0.222521 0.105468 0.140629 0.141 Uiso calc U . R 1 . .
H H41B 0.208769 0.010317 0.152597 0.141 Uiso calc U . R 1 . .
C C42 0.1207(7) 0.0846(8) 0.1515(5) 0.128(4) Uani d . . . 1 . .
H H42A 0.087969 0.069131 0.104752 0.154 Uiso calc U . R 1 . .
H H42B 0.114431 0.144849 0.155532 0.154 Uiso calc U . R 1 . .
C C43 0.0879(6) 0.0406(6) 0.1950(5) 0.116(3) Uani d . . . 1 . .
H H43A 0.08781 -0.019736 0.187793 0.139 Uiso calc U . R 1 . .
H H43B 0.032047 0.058436 0.183514 0.139 Uiso calc U . R 1 . .
C C43A 0.1404(5) 0.0610(5) 0.2682(5) 0.087(2) Uani d . . . 1 . .
C C44 0.1079(6) 0.0625(6) 0.3153(6) 0.109(3) Uani d . . . 1 . .
H H44 0.053491 0.047347 0.302302 0.13 Uiso calc U . R 1 . .
C C45 0.1533(7) 0.0858(6) 0.3810(5) 0.112(3) Uani d . . . 1 . .
H H45 0.131269 0.082883 0.413075 0.135 Uiso calc U . R 1 . .
C C46 0.2332(5) 0.1141(6) 0.3991(4) 0.091(2) Uani d . . . 1 . .
H H46 0.263099 0.133725 0.442904 0.109 Uiso calc U . R 1 . .
C C47 0.2675(4) 0.1137(4) 0.3551(3) 0.0636(17) Uani d . . . 1 . .
C C47A 0.2215(4) 0.0851(4) 0.2877(4) 0.0673(18) Uani d . . . 1 . .
C C49 0.3691(7) 0.0337(6) 0.2089(5) 0.121(4) Uani d . . . 1 . .
H H49A 0.426469 0.021545 0.231439 0.182 Uiso calc U . R 1 . .
H H49B 0.360257 0.075243 0.174366 0.182 Uiso calc U . R 1 . .
H H49C 0.339987 -0.016926 0.188596 0.182 Uiso calc U . R 1 . .
C C60 1.0797(5) 0.3305(5) 0.4344(4) 0.0734(19) Uani d . . . 1 . .
C C70 0.8278(6) 0.3950(6) 0.4920(4) 0.097(3) Uani d . . . 1 . .
C C81 0.8616(7) -0.1373(5) 0.4324(6) 0.129(4) Uani d . . . 1 . .
H H81A 0.906284 -0.16435 0.425805 0.155 Uiso calc U . R 1 . .
H H81B 0.873133 -0.14106 0.480182 0.155 Uiso calc U . R 1 . .
C C82 0.7904(7) -0.1805(5) 0.3958(5) 0.116(4) Uani d . . . 1 . .
H H82A 0.79317 -0.234063 0.418283 0.139 Uiso calc U . R 1 . .
H H82B 0.789422 -0.19285 0.351657 0.139 Uiso calc U . R 1 . .
C C84 0.6459(6) -0.0036(6) 0.3850(5) 0.099(3) Uani d . . . 1 . .
H H84 0.598089 -0.03374 0.375938 0.119 Uiso calc U . R 1 . .
C C83 0.7168(5) -0.0467(5) 0.3924(4) 0.079(2) Uani d . . . 1 . .
C C83A 0.7133(6) -0.1415(5) 0.3853(6) 0.113(3) Uani d . . . 1 . .
H H83A 0.69429 -0.164881 0.417654 0.135 Uiso calc U . R 1 . .
H H83B 0.673432 -0.155927 0.340307 0.135 Uiso calc U . R 1 . .
C C85 0.6453(5) 0.0813(6) 0.3907(4) 0.090(2) Uani d . . . 1 . .
H H85 0.597543 0.109499 0.385299 0.108 Uiso calc U . R 1 . .
C C86 0.7211(6) 0.1279(5) 0.4056(4) 0.084(2) Uani d . . . 1 . .
H H86 0.721952 0.18629 0.410024 0.1 Uiso calc U . R 1 . .
C C87 0.7877(4) 0.0876(4) 0.4127(3) 0.0675(17) Uani d . . . 1 . .
C C87A 0.7860(5) -0.0024(4) 0.4052(3) 0.0636(17) Uani d . . . 1 . .
C C80 0.9214(5) -0.0169(5) 0.4030(3) 0.075(2) Uani d . . . 1 . .
C C89 0.9889(5) -0.0710(5) 0.4028(4) 0.096(3) Uani d . . . 1 . .
H H89A 1.018494 -0.041413 0.381324 0.144 Uiso calc U . R 1 . .
H H89B 0.966601 -0.122012 0.3784 0.144 Uiso calc U . R 1 . .
H H89C 1.025191 -0.084408 0.448585 0.144 Uiso calc U . R 1 . .
C C90 0.8042(5) 0.1355(5) 0.2227(4) 0.0746(19) Uani d . . . 1 . .
C C91 0.7024(6) 0.0259(5) 0.2073(5) 0.111(3) Uani d . . . 1 . .
H H91A 0.727977 -0.00003 0.18031 0.134 Uiso calc U . R 1 . .
H H91B 0.720252 -0.004976 0.249591 0.134 Uiso calc U . R 1 . .
C C92 0.6210(8) 0.0175(9) 0.1742(13) 0.318(16) Uani d . . . 1 . .
H H92A 0.61196 -0.001054 0.129051 0.382 Uiso calc U . R 1 . .
H H92B 0.606987 -0.030047 0.195528 0.382 Uiso calc U . R 1 . .
C C93 0.5636(6) 0.0741(7) 0.1652(6) 0.129(4) Uani d . . . 1 . .
H H93A 0.52364 0.050241 0.179728 0.155 Uiso calc U . R 1 . .
H H93B 0.535793 0.08645 0.117221 0.155 Uiso calc U . R 1 . .
C C94 0.5406(5) 0.2104(6) 0.2112(5) 0.098(3) Uani d . . . 1 . .
H H94 0.485027 0.197961 0.191295 0.117 Uiso calc U . R 1 . .
C C93A 0.5951(5) 0.1552(5) 0.2028(4) 0.084(2) Uani d . . . 1 . .
C C95 0.5660(5) 0.2822(6) 0.2476(4) 0.089(2) Uani d . . . 1 . .
H H95 0.528507 0.31832 0.253279 0.107 Uiso calc U . R 1 . .
C C96 0.6503(5) 0.3015(5) 0.2769(4) 0.077(2) Uani d . . . 1 . .
H H96 0.668087 0.351697 0.300544 0.093 Uiso calc U . R 1 . .
C C97 0.7054(4) 0.2475(4) 0.2709(3) 0.0634(16) Uani d . . . 1 . .
C C97A 0.6763(4) 0.1721(4) 0.2327(3) 0.0628(16) Uani d . . . 1 . .
C C99 0.8506(6) 0.0755(6) 0.1984(5) 0.114(3) Uani d . . . 1 . .
H H99A 0.89525 0.104584 0.194313 0.171 Uiso calc U . R 1 . .
H H99B 0.814851 0.053294 0.155062 0.171 Uiso calc U . R 1 . .
H H99C 0.871408 0.030131 0.230249 0.171 Uiso calc U . R 1 . .
N N30 0.2036(3) 0.3523(3) 0.1343(2) 0.0614(13) Uani d . . . 1 . .
N N40 0.2583(4) 0.0775(3) 0.2413(3) 0.0743(16) Uani d . . . 1 . .
N N70 0.8589(4) -0.0464(4) 0.4134(3) 0.0728(15) Uani d . . . 1 . .
N N90 0.7326(4) 0.1146(4) 0.2227(3) 0.0708(15) Uani d . . . 1 . .
O O1 0.3081(3) 0.3551(3) 0.3829(2) 0.0711(12) Uani d . . . 1 . .
O O3 0.4452(3) 0.3346(3) 0.3457(2) 0.0791(14) Uani d . . . 1 . .
O O2 0.3626(3) 0.2436(3) 0.4508(2) 0.0698(12) Uani d . . . 1 . .
O O4 0.4943(3) 0.2206(3) 0.4085(2) 0.0761(13) Uani d . . . 1 . .
O O5 0.9921(3) 0.2275(3) 0.4426(3) 0.0919(16) Uani d . . . 1 . .
O O6 0.9471(3) 0.3115(3) 0.3531(3) 0.0837(14) Uani d . . . 1 . .
O O7 0.8501(3) 0.2565(3) 0.4711(2) 0.0801(14) Uani d . . . 1 . .
O O8 0.8109(3) 0.3497(3) 0.3861(2) 0.0746(13) Uani d . . . 1 . .
O O30 0.3236(3) 0.2935(3) 0.2066(2) 0.0780(13) Uani d . . . 1 . .
O O40 0.3914(3) 0.0820(3) 0.3167(3) 0.0797(13) Uani d . . . 1 . .
O O80 0.9284(3) 0.0589(3) 0.3918(3) 0.0926(16) Uani d . . . 1 . .
O O90 0.8360(3) 0.2055(3) 0.2410(2) 0.0771(13) Uani d . . . 1 . .
F F11 0.3288(6) 0.3258(5) 0.5418(4) 0.194(4) Uani d . . . 1 . .
F F12 0.4114(4) 0.3956(6) 0.5301(4) 0.221(5) Uani d . . . 1 . .
F F13 0.2960(6) 0.4288(5) 0.4853(4) 0.209(4) Uani d . . . 1 . .
F F21 0.5906(3) 0.4011(4) 0.3932(3) 0.139(2) Uani d . . . 1 . .
F F22 0.6415(3) 0.2919(4) 0.4420(4) 0.162(3) Uani d . . . 1 . .
F F23 0.5805(4) 0.3714(6) 0.4816(3) 0.192(4) Uani d . . . 1 . .
F F61 1.1398(3) 0.2794(4) 0.4375(3) 0.1240(18) Uani d . . . 1 . .
F F62 1.1000(4) 0.3566(4) 0.4966(3) 0.141(2) Uani d . . . 1 . .
F F63 1.0834(3) 0.3949(3) 0.3992(3) 0.132(2) Uani d . . . 1 . .
F F71 0.8167(6) 0.3706(4) 0.5431(4) 0.194(4) Uani d . . . 1 . .
F F72 0.8968(4) 0.4350(4) 0.5152(4) 0.178(3) Uani d . . . 1 . .
F F73 0.7749(5) 0.4545(4) 0.4619(3) 0.162(3) Uani d . . . 1 . .
Pd Pd1 0.31360(3) 0.31739(3) 0.29334(2) 0.05695(15) Uani d . . . 1 . .
Pd Pd2 0.37479(3) 0.16288(3) 0.38047(2) 0.06001(16) Uani d . . . 1 . .
Pd Pd6 0.88286(3) 0.15557(3) 0.42586(3) 0.06615(17) Uani d . . . 1 . .
Pd Pd7 0.82028(3) 0.27495(3) 0.31190(2) 0.06109(16) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.228(7) ?
C1 O2 . 1.241(7) ?
C1 C10 . 1.508(9) ?
C2 O3 . 1.222(7) ?
C2 O4 . 1.238(8) ?
C2 C20 . 1.513(10) ?
C6 O5 . 1.220(8) ?
C6 O6 . 1.222(8) ?
C6 C60 . 1.530(10) ?
C7 O7 . 1.222(8) ?
C7 O8 . 1.237(8) ?
C7 C70 . 1.508(10) ?
C10 F12 . 1.216(9) ?
C10 F11 . 1.255(9) ?
C10 F13 . 1.258(9) ?
C20 F23 . 1.259(9) ?
C20 F22 . 1.275(8) ?
C20 F21 . 1.321(9) ?
C30 O30 . 1.260(8) ?
C30 N30 . 1.332(8) ?
C30 C39 . 1.477(10) ?
C31 C32 . 1.434(11) ?
C31 N30 . 1.496(8) ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 C33 . 1.475(12) ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C33 C33A . 1.506(11) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C33A C37A . 1.372(9) ?
C33A C34 . 1.373(11) ?
C34 C35 . 1.376(12) ?
C34 H34 . 0.93 ?
C35 C36 . 1.426(11) ?
C35 H35 . 0.93 ?
C36 C37 . 1.351(9) ?
C36 H36 . 0.93 ?
C37 C37A . 1.407(9) ?
C37 Pd1 . 1.938(6) ?
C37A N30 . 1.439(8) ?
C39 H39A . 0.96 ?
C39 H39B . 0.96 ?
C39 H39C . 0.96 ?
C40 O40 . 1.239(9) ?
C40 N40 . 1.346(10) ?
C40 C49 . 1.494(10) ?
C41 C42 . 1.419(13) ?
C41 N40 . 1.517(10) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 C43 . 1.475(14) ?
C42 H42A . 0.97 ?
C42 H42B . 0.97 ?
C43 C43A . 1.510(12) ?
C43 H43A . 0.97 ?
C43 H43B . 0.97 ?
C43A C44 . 1.366(11) ?
C43A C47A . 1.393(10) ?
C44 C45 . 1.369(12) ?
C44 H44 . 0.93 ?
C45 C46 . 1.396(11) ?
C45 H45 . 0.93 ?
C46 C47 . 1.330(9) ?
C46 H46 . 0.93 ?
C47 C47A . 1.424(9) ?
C47 Pd2 . 1.936(7) ?
C47A N40 . 1.417(9) ?
C49 H49A . 0.96 ?
C49 H49B . 0.96 ?
C49 H49C . 0.96 ?
C60 F63 . 1.293(8) ?
C60 F62 . 1.309(9) ?
C60 F61 . 1.329(8) ?
C70 F71 . 1.263(10) ?
C70 F72 . 1.296(11) ?
C70 F73 . 1.308(10) ?
C81 C82 . 1.378(12) ?
C81 N70 . 1.494(10) ?
C81 H81A . 0.97 ?
C81 H81B . 0.97 ?
C82 C83A . 1.445(12) ?
C82 H82A . 0.97 ?
C82 H82B . 0.97 ?
C84 C85 . 1.352(11) ?
C84 C83 . 1.394(11) ?
C84 H84 . 0.93 ?
C83 C87A . 1.352(10) ?
C83 C83A . 1.511(11) ?
C83A H83A . 0.97 ?
C83A H83B . 0.97 ?
C85 C86 . 1.464(11) ?
C85 H85 . 0.93 ?
C86 C87 . 1.308(10) ?
C86 H86 . 0.93 ?
C87 C87A . 1.436(9) ?
C87 Pd6 . 1.939(7) ?
C87A N70 . 1.428(9) ?
C80 O80 . 1.243(8) ?
C80 N70 . 1.318(9) ?
C80 C89 . 1.485(10) ?
C89 H89A . 0.96 ?
C89 H89B . 0.96 ?
C89 H89C . 0.96 ?
C90 O90 . 1.236(9) ?
C90 N90 . 1.327(9) ?
C90 C99 . 1.496(10) ?
C91 C92 . 1.344(14) ?
C91 N90 . 1.495(10) ?
C91 H91A . 0.97 ?
C91 H91B . 0.97 ?
C92 C93 . 1.319(15) ?
C92 H92A . 0.97 ?
C92 H92B . 0.97 ?
C93 C93A . 1.503(12) ?
C93 H93A . 0.97 ?
C93 H93B . 0.97 ?
C94 C95 . 1.354(12) ?
C94 C93A . 1.378(11) ?
C94 H94 . 0.93 ?
C93A C97A . 1.357(10) ?
C95 C96 . 1.412(11) ?
C95 H95 . 0.93 ?
C96 C97 . 1.354(9) ?
C96 H96 . 0.93 ?
C97 C97A . 1.426(9) ?
C97 Pd7 . 1.930(7) ?
C97A N90 . 1.441(9) ?
C99 H99A . 0.96 ?
C99 H99B . 0.96 ?
C99 H99C . 0.96 ?
O1 Pd1 . 2.071(4) ?
O3 Pd1 . 2.176(5) ?
O2 Pd2 . 2.069(4) ?
O4 Pd2 . 2.176(5) ?
O5 Pd6 . 2.166(5) ?
O6 Pd7 . 2.154(5) ?
O7 Pd6 . 2.084(5) ?
O8 Pd7 . 2.059(5) ?
O30 Pd1 . 1.995(5) ?
O40 Pd2 . 1.996(5) ?
O80 Pd6 . 2.015(5) ?
O90 Pd7 . 2.002(5) ?
Pd1 Pd2 . 3.0119(6) ?
Pd6 Pd7 . 2.9427(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 131.3(6) ?
O1 C1 C10 . . 115.7(6) ?
O2 C1 C10 . . 113.0(6) ?
O3 C2 O4 . . 128.5(7) ?
O3 C2 C20 . . 116.0(7) ?
O4 C2 C20 . . 115.4(6) ?
O5 C6 O6 . . 130.1(7) ?
O5 C6 C60 . . 115.0(7) ?
O6 C6 C60 . . 115.0(7) ?
O7 C7 O8 . . 131.1(6) ?
O7 C7 C70 . . 115.2(7) ?
O8 C7 C70 . . 113.6(7) ?
F12 C10 F11 . . 104.1(9) ?
F12 C10 F13 . . 105.1(9) ?
F11 C10 F13 . . 104.0(9) ?
F12 C10 C1 . . 113.4(7) ?
F11 C10 C1 . . 115.0(7) ?
F13 C10 C1 . . 114.1(7) ?
F23 C20 F22 . . 109.7(8) ?
F23 C20 F21 . . 105.2(8) ?
F22 C20 F21 . . 103.6(8) ?
F23 C20 C2 . . 111.3(7) ?
F22 C20 C2 . . 114.1(7) ?
F21 C20 C2 . . 112.4(6) ?
O30 C30 N30 . . 122.9(6) ?
O30 C30 C39 . . 115.6(7) ?
N30 C30 C39 . . 121.5(7) ?
C32 C31 N30 . . 114.9(7) ?
C32 C31 H31A . . 108.5 ?
N30 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
N30 C31 H31B . . 108.5 ?
H31A C31 H31B . . 107.5 ?
C31 C32 C33 . . 112.6(7) ?
C31 C32 H32A . . 109.1 ?
C33 C32 H32A . . 109.1 ?
C31 C32 H32B . . 109.1 ?
C33 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.8 ?
C32 C33 C33A . . 109.5(7) ?
C32 C33 H33A . . 109.8 ?
C33A C33 H33A . . 109.8 ?
C32 C33 H33B . . 109.8 ?
C33A C33 H33B . . 109.8 ?
H33A C33 H33B . . 108.2 ?
C37A C33A C34 . . 119.5(7) ?
C37A C33A C33 . . 121.2(7) ?
C34 C33A C33 . . 119.2(7) ?
C33A C34 C35 . . 121.3(7) ?
C33A C34 H34 . . 119.3 ?
C35 C34 H34 . . 119.3 ?
C34 C35 C36 . . 118.5(8) ?
C34 C35 H35 . . 120.7 ?
C36 C35 H35 . . 120.7 ?
C37 C36 C35 . . 120.4(7) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C36 C37 C37A . . 119.4(6) ?
C36 C37 Pd1 . . 117.6(5) ?
C37A C37 Pd1 . . 123.0(5) ?
C33A C37A C37 . . 120.7(7) ?
C33A C37A N30 . . 117.9(6) ?
C37 C37A N30 . . 121.4(6) ?
C30 C39 H39A . . 109.5 ?
C30 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C30 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O40 C40 N40 . . 123.0(7) ?
O40 C40 C49 . . 116.7(9) ?
N40 C40 C49 . . 120.3(8) ?
C42 C41 N40 . . 112.2(8) ?
C42 C41 H41A . . 109.2 ?
N40 C41 H41A . . 109.2 ?
C42 C41 H41B . . 109.2 ?
N40 C41 H41B . . 109.2 ?
H41A C41 H41B . . 107.9 ?
C41 C42 C43 . . 115.0(10) ?
C41 C42 H42A . . 108.5 ?
C43 C42 H42A . . 108.5 ?
C41 C42 H42B . . 108.5 ?
C43 C42 H42B . . 108.5 ?
H42A C42 H42B . . 107.5 ?
C42 C43 C43A . . 109.3(8) ?
C42 C43 H43A . . 109.8 ?
C43A C43 H43A . . 109.8 ?
C42 C43 H43B . . 109.8 ?
C43A C43 H43B . . 109.8 ?
H43A C43 H43B . . 108.3 ?
C44 C43A C47A . . 118.9(8) ?
C44 C43A C43 . . 121.0(9) ?
C47A C43A C43 . . 120.0(8) ?
C43A C44 C45 . . 121.8(9) ?
C43A C44 H44 . . 119.1 ?
C45 C44 H44 . . 119.1 ?
C44 C45 C46 . . 118.8(8) ?
C44 C45 H45 . . 120.6 ?
C46 C45 H45 . . 120.6 ?
C47 C46 C45 . . 121.4(8) ?
C47 C46 H46 . . 119.3 ?
C45 C46 H46 . . 119.3 ?
C46 C47 C47A . . 119.5(7) ?
C46 C47 Pd2 . . 119.6(5) ?
C47A C47 Pd2 . . 120.6(5) ?
C43A C47A N40 . . 119.8(7) ?
C43A C47A C47 . . 119.4(7) ?
N40 C47A C47 . . 120.8(6) ?
C40 C49 H49A . . 109.5 ?
C40 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C40 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
F63 C60 F62 . . 107.4(7) ?
F63 C60 F61 . . 106.0(7) ?
F62 C60 F61 . . 105.3(7) ?
F63 C60 C6 . . 114.9(7) ?
F62 C60 C6 . . 111.2(7) ?
F61 C60 C6 . . 111.5(6) ?
F71 C70 F72 . . 106.4(8) ?
F71 C70 F73 . . 108.3(10) ?
F72 C70 F73 . . 102.8(9) ?
F71 C70 C7 . . 115.1(8) ?
F72 C70 C7 . . 109.7(8) ?
F73 C70 C7 . . 113.6(7) ?
C82 C81 N70 . . 113.8(8) ?
C82 C81 H81A . . 108.8 ?
N70 C81 H81A . . 108.8 ?
C82 C81 H81B . . 108.8 ?
N70 C81 H81B . . 108.8 ?
H81A C81 H81B . . 107.7 ?
C81 C82 C83A . . 118.6(9) ?
C81 C82 H82A . . 107.7 ?
C83A C82 H82A . . 107.7 ?
C81 C82 H82B . . 107.7 ?
C83A C82 H82B . . 107.7 ?
H82A C82 H82B . . 107.1 ?
C85 C84 C83 . . 121.3(8) ?
C85 C84 H84 . . 119.4 ?
C83 C84 H84 . . 119.4 ?
C87A C83 C84 . . 119.1(7) ?
C87A C83 C83A . . 122.2(8) ?
C84 C83 C83A . . 118.6(8) ?
C82 C83A C83 . . 114.4(8) ?
C82 C83A H83A . . 108.7 ?
C83 C83A H83A . . 108.7 ?
C82 C83A H83B . . 108.7 ?
C83 C83A H83B . . 108.7 ?
H83A C83A H83B . . 107.6 ?
C84 C85 C86 . . 118.8(8) ?
C84 C85 H85 . . 120.6 ?
C86 C85 H85 . . 120.6 ?
C87 C86 C85 . . 120.0(7) ?
C87 C86 H86 . . 120.0 ?
C85 C86 H86 . . 120.0 ?
C86 C87 C87A . . 119.9(7) ?
C86 C87 Pd6 . . 116.8(6) ?
C87A C87 Pd6 . . 123.1(6) ?
C83 C87A N70 . . 119.3(6) ?
C83 C87A C87 . . 120.9(7) ?
N70 C87A C87 . . 119.7(6) ?
O80 C80 N70 . . 122.5(7) ?
O80 C80 C89 . . 114.3(7) ?
N70 C80 C89 . . 123.2(7) ?
C80 C89 H89A . . 109.5 ?
C80 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C80 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
O90 C90 N90 . . 123.0(7) ?
O90 C90 C99 . . 115.7(8) ?
N90 C90 C99 . . 121.3(8) ?
C92 C91 N90 . . 115.2(9) ?
C92 C91 H91A . . 108.5 ?
N90 C91 H91A . . 108.5 ?
C92 C91 H91B . . 108.5 ?
N90 C91 H91B . . 108.5 ?
H91A C91 H91B . . 107.5 ?
C93 C92 C91 . . 128.6(10) ?
C93 C92 H92A . . 105.1 ?
C91 C92 H92A . . 105.1 ?
C93 C92 H92B . . 105.1 ?
C91 C92 H92B . . 105.1 ?
H92A C92 H92B . . 105.9 ?
C92 C93 C93A . . 113.9(9) ?
C92 C93 H93A . . 108.8 ?
C93A C93 H93A . . 108.8 ?
C92 C93 H93B . . 108.8 ?
C93A C93 H93B . . 108.8 ?
H93A C93 H93B . . 107.7 ?
C95 C94 C93A . . 121.6(8) ?
C95 C94 H94 . . 119.2 ?
C93A C94 H94 . . 119.2 ?
C97A C93A C94 . . 119.5(8) ?
C97A C93A C93 . . 121.2(8) ?
C94 C93A C93 . . 119.0(8) ?
C94 C95 C96 . . 119.1(7) ?
C94 C95 H95 . . 120.4 ?
C96 C95 H95 . . 120.4 ?
C97 C96 C95 . . 120.6(7) ?
C97 C96 H96 . . 119.7 ?
C95 C96 H96 . . 119.7 ?
C96 C97 C97A . . 118.6(7) ?
C96 C97 Pd7 . . 119.8(6) ?
C97A C97 Pd7 . . 121.5(5) ?
C93A C97A C97 . . 120.5(7) ?
C93A C97A N90 . . 119.0(6) ?
C97 C97A N90 . . 120.5(6) ?
C90 C99 H99A . . 109.5 ?
C90 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C90 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
C30 N30 C37A . . 124.2(5) ?
C30 N30 C31 . . 116.3(6) ?
C37A N30 C31 . . 119.0(6) ?
C40 N40 C47A . . 124.5(6) ?
C40 N40 C41 . . 115.9(7) ?
C47A N40 C41 . . 118.9(7) ?
C80 N70 C87A . . 127.3(6) ?
C80 N70 C81 . . 117.1(7) ?
C87A N70 C81 . . 115.5(6) ?
C90 N90 C97A . . 125.4(6) ?
C90 N90 C91 . . 119.8(7) ?
C97A N90 C91 . . 114.7(7) ?
C1 O1 Pd1 . . 126.0(4) ?
C2 O3 Pd1 . . 132.1(5) ?
C1 O2 Pd2 . . 123.0(4) ?
C2 O4 Pd2 . . 119.0(4) ?
C6 O5 Pd6 . . 125.9(5) ?
C6 O6 Pd7 . . 122.8(5) ?
C7 O7 Pd6 . . 124.2(5) ?
C7 O8 Pd7 . . 123.5(4) ?
C30 O30 Pd1 . . 124.5(4) ?
C40 O40 Pd2 . . 123.8(5) ?
C80 O80 Pd6 . . 125.2(5) ?
C90 O90 Pd7 . . 123.2(5) ?
C37 Pd1 O30 . . 87.8(2) ?
C37 Pd1 O1 . . 94.4(2) ?
O30 Pd1 O1 . . 173.8(2) ?
C37 Pd1 O3 . . 173.8(2) ?
O30 Pd1 O3 . . 90.9(2) ?
O1 Pd1 O3 . . 86.3(2) ?
C37 Pd1 Pd2 . . 111.36(19) ?
O30 Pd1 Pd2 . . 106.54(15) ?
O1 Pd1 Pd2 . . 78.12(12) ?
O3 Pd1 Pd2 . . 74.79(12) ?
C47 Pd2 O40 . . 87.6(2) ?
C47 Pd2 O2 . . 93.7(2) ?
O40 Pd2 O2 . . 177.0(2) ?
C47 Pd2 O4 . . 178.9(2) ?
O40 Pd2 O4 . . 93.1(2) ?
O2 Pd2 O4 . . 85.65(19) ?
C47 Pd2 Pd1 . . 94.95(18) ?
O40 Pd2 Pd1 . . 102.09(14) ?
O2 Pd2 Pd1 . . 80.53(12) ?
O4 Pd2 Pd1 . . 84.04(12) ?
C87 Pd6 O80 . . 89.3(3) ?
C87 Pd6 O7 . . 95.4(3) ?
O80 Pd6 O7 . . 172.9(2) ?
C87 Pd6 O5 . . 177.8(2) ?
O80 Pd6 O5 . . 89.3(2) ?
O7 Pd6 O5 . . 85.8(2) ?
C87 Pd6 Pd7 . . 103.02(18) ?
O80 Pd6 Pd7 . . 104.78(16) ?
O7 Pd6 Pd7 . . 79.40(13) ?
O5 Pd6 Pd7 . . 78.96(14) ?
C97 Pd7 O90 . . 89.1(2) ?
C97 Pd7 O8 . . 94.3(2) ?
O90 Pd7 O8 . . 176.5(2) ?
C97 Pd7 O6 . . 176.5(2) ?
O90 Pd7 O6 . . 90.5(2) ?
O8 Pd7 O6 . . 86.1(2) ?
C97 Pd7 Pd6 . . 101.98(18) ?
O90 Pd7 Pd6 . . 99.41(14) ?
O8 Pd7 Pd6 . . 80.90(13) ?
O6 Pd7 Pd6 . . 81.49(14) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C10 F12 . . . . -97.3(10) ?
O2 C1 C10 F12 . . . . 81.2(10) ?
O1 C1 C10 F11 . . . . 143.1(8) ?
O2 C1 C10 F11 . . . . -38.5(11) ?
O1 C1 C10 F13 . . . . 23.0(11) ?
O2 C1 C10 F13 . . . . -158.6(8) ?
O3 C2 C20 F23 . . . . 93.4(9) ?
O4 C2 C20 F23 . . . . -84.1(9) ?
O3 C2 C20 F22 . . . . -141.7(8) ?
O4 C2 C20 F22 . . . . 40.7(10) ?
O3 C2 C20 F21 . . . . -24.2(10) ?
O4 C2 C20 F21 . . . . 158.3(7) ?
N30 C31 C32 C33 . . . . -44.8(11) ?
C31 C32 C33 C33A . . . . 56.2(10) ?
C32 C33 C33A C37A . . . . -31.5(10) ?
C32 C33 C33A C34 . . . . 145.8(8) ?
C37A C33A C34 C35 . . . . -0.5(12) ?
C33 C33A C34 C35 . . . . -177.9(8) ?
C33A C34 C35 C36 . . . . 1.8(13) ?
C34 C35 C36 C37 . . . . -1.9(12) ?
C35 C36 C37 C37A . . . . 0.6(11) ?
C35 C36 C37 Pd1 . . . . -178.8(6) ?
C34 C33A C37A C37 . . . . -0.8(10) ?
C33 C33A C37A C37 . . . . 176.5(7) ?
C34 C33A C37A N30 . . . . 177.2(6) ?
C33 C33A C37A N30 . . . . -5.6(10) ?
C36 C37 C37A C33A . . . . 0.7(9) ?
Pd1 C37 C37A C33A . . . . -179.9(5) ?
C36 C37 C37A N30 . . . . -177.2(6) ?
Pd1 C37 C37A N30 . . . . 2.3(8) ?
N40 C41 C42 C43 . . . . -49.8(13) ?
C41 C42 C43 C43A . . . . 55.8(12) ?
C42 C43 C43A C44 . . . . 150.2(10) ?
C42 C43 C43A C47A . . . . -24.7(12) ?
C47A C43A C44 C45 . . . . -1.1(14) ?
C43 C43A C44 C45 . . . . -175.9(9) ?
C43A C44 C45 C46 . . . . 4.4(16) ?
C44 C45 C46 C47 . . . . -4.4(15) ?
C45 C46 C47 C47A . . . . 1.0(12) ?
C45 C46 C47 Pd2 . . . . 174.5(7) ?
C44 C43A C47A N40 . . . . 174.9(7) ?
C43 C43A C47A N40 . . . . -10.2(11) ?
C44 C43A C47A C47 . . . . -2.3(11) ?
C43 C43A C47A C47 . . . . 172.6(7) ?
C46 C47 C47A C43A . . . . 2.3(10) ?
Pd2 C47 C47A C43A . . . . -171.1(5) ?
C46 C47 C47A N40 . . . . -174.9(7) ?
Pd2 C47 C47A N40 . . . . 11.7(8) ?
O5 C6 C60 F63 . . . . -175.6(7) ?
O6 C6 C60 F63 . . . . 4.7(10) ?
O5 C6 C60 F62 . . . . -53.3(9) ?
O6 C6 C60 F62 . . . . 126.9(8) ?
O5 C6 C60 F61 . . . . 63.9(9) ?
O6 C6 C60 F61 . . . . -115.9(8) ?
O7 C7 C70 F71 . . . . -25.9(12) ?
O8 C7 C70 F71 . . . . 155.3(9) ?
O7 C7 C70 F72 . . . . 94.0(10) ?
O8 C7 C70 F72 . . . . -84.8(10) ?
O7 C7 C70 F73 . . . . -151.6(8) ?
O8 C7 C70 F73 . . . . 29.6(12) ?
N70 C81 C82 C83A . . . . -44.7(16) ?
C85 C84 C83 C87A . . . . -0.4(13) ?
C85 C84 C83 C83A . . . . -179.9(9) ?
C81 C82 C83A C83 . . . . 21.9(15) ?
C87A C83 C83A C82 . . . . 2.2(14) ?
C84 C83 C83A C82 . . . . -178.2(9) ?
C83 C84 C85 C86 . . . . -0.6(13) ?
C84 C85 C86 C87 . . . . 0.4(12) ?
C85 C86 C87 C87A . . . . 0.6(11) ?
C85 C86 C87 Pd6 . . . . 175.7(5) ?
C84 C83 C87A N70 . . . . 179.4(7) ?
C83A C83 C87A N70 . . . . -1.0(12) ?
C84 C83 C87A C87 . . . . 1.4(11) ?
C83A C83 C87A C87 . . . . -179.0(8) ?
C86 C87 C87A C83 . . . . -1.6(10) ?
Pd6 C87 C87A C83 . . . . -176.3(5) ?
C86 C87 C87A N70 . . . . -179.6(6) ?
Pd6 C87 C87A N70 . . . . 5.7(9) ?
N90 C91 C92 C93 . . . . -14.(3) ?
C91 C92 C93 C93A . . . . -6.(3) ?
C95 C94 C93A C97A . . . . 1.2(14) ?
C95 C94 C93A C93 . . . . 176.5(9) ?
C92 C93 C93A C97A . . . . 11.(2) ?
C92 C93 C93A C94 . . . . -164.2(16) ?
C93A C94 C95 C96 . . . . 0.9(14) ?
C94 C95 C96 C97 . . . . -2.5(12) ?
C95 C96 C97 C97A . . . . 1.9(10) ?
C95 C96 C97 Pd7 . . . . -179.6(6) ?
C94 C93A C97A C97 . . . . -1.8(11) ?
C93 C93A C97A C97 . . . . -177.0(8) ?
C94 C93A C97A N90 . . . . -178.9(7) ?
C93 C93A C97A N90 . . . . 5.8(12) ?
C96 C97 C97A C93A . . . . 0.3(10) ?
Pd7 C97 C97A C93A . . . . -178.2(5) ?
C96 C97 C97A N90 . . . . 177.4(6) ?
Pd7 C97 C97A N90 . . . . -1.1(8) ?
O30 C30 N30 C37A . . . . -10.1(10) ?
C39 C30 N30 C37A . . . . 168.5(6) ?
O30 C30 N30 C31 . . . . 177.5(7) ?
C39 C30 N30 C31 . . . . -3.9(10) ?
C33A C37A N30 C30 . . . . -153.0(6) ?
C37 C37A N30 C30 . . . . 24.9(9) ?
C33A C37A N30 C31 . . . . 19.2(9) ?
C37 C37A N30 C31 . . . . -162.9(6) ?
C32 C31 N30 C30 . . . . 179.2(7) ?
C32 C31 N30 C37A . . . . 6.4(10) ?
O40 C40 N40 C47A . . . . -17.8(11) ?
C49 C40 N40 C47A . . . . 161.5(7) ?
O40 C40 N40 C41 . . . . 171.6(7) ?
C49 C40 N40 C41 . . . . -9.0(10) ?
C43A C47A N40 C40 . . . . -152.9(7) ?
C47 C47A N40 C40 . . . . 24.3(10) ?
C43A C47A N40 C41 . . . . 17.4(10) ?
C47 C47A N40 C41 . . . . -165.4(7) ?
C42 C41 N40 C40 . . . . -176.7(9) ?
C42 C41 N40 C47A . . . . 12.2(12) ?
O80 C80 N70 C87A . . . . 8.8(12) ?
C89 C80 N70 C87A . . . . -170.4(7) ?
O80 C80 N70 C81 . . . . -174.7(8) ?
C89 C80 N70 C81 . . . . 6.1(11) ?
C83 C87A N70 C80 . . . . 154.8(7) ?
C87 C87A N70 C80 . . . . -27.2(10) ?
C83 C87A N70 C81 . . . . -21.7(10) ?
C87 C87A N70 C81 . . . . 156.3(8) ?
C82 C81 N70 C80 . . . . -132.3(10) ?
C82 C81 N70 C87A . . . . 44.5(13) ?
O90 C90 N90 C97A . . . . 10.5(11) ?
C99 C90 N90 C97A . . . . -167.7(7) ?
O90 C90 N90 C91 . . . . -173.2(7) ?
C99 C90 N90 C91 . . . . 8.6(11) ?
C93A C97A N90 C90 . . . . 150.4(7) ?
C97 C97A N90 C90 . . . . -26.8(9) ?
C93A C97A N90 C91 . . . . -26.1(9) ?
C97 C97A N90 C91 . . . . 156.8(6) ?
C92 C91 N90 C90 . . . . -146.5(15) ?
C92 C91 N90 C97A . . . . 30.2(16) ?
O2 C1 O1 Pd1 . . . . -12.9(11) ?
C10 C1 O1 Pd1 . . . . 165.1(5) ?
O4 C2 O3 Pd1 . . . . 14.8(12) ?
C20 C2 O3 Pd1 . . . . -162.3(5) ?
O1 C1 O2 Pd2 . . . . 5.6(10) ?
C10 C1 O2 Pd2 . . . . -172.5(5) ?
O3 C2 O4 Pd2 . . . . -15.6(10) ?
C20 C2 O4 Pd2 . . . . 161.6(5) ?
O6 C6 O5 Pd6 . . . . -5.9(12) ?
C60 C6 O5 Pd6 . . . . 174.4(5) ?
O5 C6 O6 Pd7 . . . . 11.6(11) ?
C60 C6 O6 Pd7 . . . . -168.7(5) ?
O8 C7 O7 Pd6 . . . . 12.5(11) ?
C70 C7 O7 Pd6 . . . . -166.0(5) ?
O7 C7 O8 Pd7 . . . . -6.0(11) ?
C70 C7 O8 Pd7 . . . . 172.5(5) ?
N30 C30 O30 Pd1 . . . . -30.1(10) ?
C39 C30 O30 Pd1 . . . . 151.2(6) ?
N40 C40 O40 Pd2 . . . . -24.2(10) ?
C49 C40 O40 Pd2 . . . . 156.4(5) ?
N70 C80 O80 Pd6 . . . . 28.8(10) ?
C89 C80 O80 Pd6 . . . . -151.9(5) ?
N90 C90 O90 Pd7 . . . . 31.0(10) ?
C99 C90 O90 Pd7 . . . . -150.7(6) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C41 H41B O1 2_545 0.97 2.56 3.514(11) 167.8 ?
C92 H92B O6 2_645 0.97 2.74 3.454(13) 130.6 ?


####################################################################### 
# 
# 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_9_Pd
_database_code_depnum_ccdc_archive 'CCDC 2044700'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT728_9_Pd                
;
PROBLEM: D-H..A  Calc      134.00, Rep     130(40) Dev...       4.00 Degree
RESPONSE: Uncertain location of N-H  proton.
;
# Added during the CSD deposition process: Monday 16 November 2020 05:04 PM
# end Validation Reply Form

_publcif_datablock.id            {72039a91-1373-4dff-9846-45d45dcfeee4}

_chemical_name_systematic        ?
_chemical_name_common            MA28
_chemical_formula_moiety         'C32 H24 F6 N2 O6 Pd2, C3 H6 O'
_chemical_formula_sum            'C35 H30 F6 N2 O7 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         917.41
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   37.712(6)
_cell_length_b                   13.024(2)
_cell_length_c                   15.254(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7492.(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    314
_cell_measurement_theta_min      2.1147
_cell_measurement_theta_max      32.3799
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.033
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648

_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            16999
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             3350
_reflns_number_gt                2121
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1377
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         3350
_refine_ls_number_parameters     241
_refine_ls_number_restraints     4
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+3.5573P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 747 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5415(3) 0.4031(10) 0.3332(9) 0.059(3) Uani d . . . 1 . .
C C11 0.4816(3) 0.3256(10) 0.3272(11) 0.072(4) Uani d . . D 1 . .
C C12 0.4576(4) 0.2803(13) 0.3849(13) 0.096(5) Uani d . . . 1 . .
C C13 0.4293(5) 0.2263(15) 0.3464(17) 0.108(6) Uani d . . . 1 . .
H H13 0.412819 0.194824 0.382783 0.13 Uiso calc U . R 1 . .
C C14 0.4252(5) 0.2182(17) 0.260(2) 0.138(8) Uani d . . . 1 . .
H H14 0.405814 0.182654 0.237773 0.166 Uiso calc U . R 1 . .
C C15 0.4494(5) 0.2619(14) 0.2023(15) 0.112(6) Uani d . . . 1 . .
H H15 0.447145 0.252232 0.142117 0.134 Uiso calc U . R 1 . .
C C16 0.4787(3) 0.3238(10) 0.2381(10) 0.068(4) Uani d . . . 1 . .
C C17 0.4603(5) 0.2876(15) 0.4786(13) 0.108(6) Uani d . . . 1 . .
H H17A 0.450211 0.227379 0.504894 0.163 Uiso calc U . R 1 . .
H H17B 0.447807 0.347313 0.498555 0.163 Uiso calc U . R 1 . .
H H17C 0.484856 0.292885 0.495028 0.163 Uiso calc U . R 1 . .
C C21 0.5710(3) 0.4366(10) 0.3886(10) 0.066(4) Uani d . . . 1 . .
C C22 0.5745(5) 0.4006(14) 0.4746(11) 0.104(6) Uani d . . . 1 . .
H H22 0.557775 0.355723 0.497599 0.124 Uiso calc U . R 1 . .
C C23 0.6028(7) 0.432(2) 0.5249(16) 0.147(9) Uani d . . . 1 . .
H H23 0.604956 0.407179 0.581996 0.176 Uiso calc U . R 1 . .
C C24 0.6262(7) 0.4932(19) 0.4947(16) 0.134(8) Uani d . . . 1 . .
H H24 0.645043 0.512045 0.530533 0.161 Uiso calc U . R 1 . .
C C25 0.6244(4) 0.5335(13) 0.410(2) 0.115(6) Uani d . . . 1 . .
H H25 0.641789 0.578158 0.389655 0.138 Uiso calc U . R 1 . .
C C26 0.5958(4) 0.5054(14) 0.3555(12) 0.092(5) Uani d . . . 1 . .
H H26 0.593577 0.532143 0.299241 0.11 Uiso calc U . R 1 . .
C C40 0.4553(4) 0.4514(17) 0.0351(10) 0.081(4) Uani d . . . 1 . .
C C41 0.4318(6) 0.419(2) -0.0449(15) 0.124(8) Uani d . . . 1 . .
C C50 0.5 0.5 0.638(2) 0.167(17) Uani d T P DS 1 . .
C C51 0.5267(12) 0.556(3) 0.691(2) 0.32(3) Uani d . . D 1 . .
H H51A 0.548223 0.516977 0.693379 0.475 Uiso calc U . R 1 . .
H H51B 0.517753 0.566723 0.748907 0.475 Uiso calc U . R 1 . .
H H51C 0.531461 0.621588 0.663941 0.475 Uiso calc U . R 1 . .
H H1 0.511(8) 0.37(3) 0.421(5) 0.475 Uiso d U . D 1 . .
N N1 0.5109(3) 0.3771(8) 0.3688(8) 0.066(3) Uani d . . D 1 . .
O O10 0.5471(2) 0.3985(7) 0.2521(7) 0.067(3) Uani d . . . 1 . .
O O41 0.4762(3) 0.3835(9) 0.0555(7) 0.088(3) Uani d . . . 1 . .
O O42 0.4517(2) 0.5393(10) 0.0667(6) 0.084(3) Uani d . . . 1 . .
O O50 0.5 0.5 0.5600(16) 0.149(7) Uani d T P S 1 . .
F F41 0.4473(5) 0.375(2) -0.1013(13) 0.257(13) Uani d . . . 1 . .
F F42 0.4077(4) 0.3521(11) -0.0163(12) 0.181(6) Uani d . . . 1 . .
F F43 0.4125(4) 0.4941(10) -0.0694(11) 0.192(8) Uani d . . . 1 . .
Pd Pd1 0.51097(3) 0.39084(8) 0.15793(9) 0.0717(4) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O10 . 1.257(16) ?
C1 N1 . 1.321(16) ?
C1 C21 . 1.463(18) ?
C11 C16 . 1.36(2) ?
C11 C12 . 1.39(2) ?
C11 N1 . 1.438(18) ?
C12 C13 . 1.41(3) ?
C12 C17 . 1.44(3) ?
C13 C14 . 1.33(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.39(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.47(2) ?
C15 H15 . 0.93 ?
C16 Pd1 . 1.933(14) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C21 C26 . 1.39(2) ?
C21 C22 . 1.40(2) ?
C22 C23 . 1.37(3) ?
C22 H22 . 0.93 ?
C23 C24 . 1.28(3) ?
C23 H23 . 0.93 ?
C24 C25 . 1.40(3) ?
C24 H24 . 0.93 ?
C25 C26 . 1.41(2) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C40 O41 . 1.22(2) ?
C40 O42 . 1.25(2) ?
C40 C41 . 1.57(3) ?
C41 F41 . 1.19(3) ?
C41 F43 . 1.28(3) ?
C41 F42 . 1.33(3) ?
C50 O50 . 1.19(3) ?
C50 C51 2_665 1.48(2) ?
C50 C51 . 1.48(2) ?
C51 H51A . 0.96 ?
C51 H51B . 0.96 ?
C51 H51C . 0.96 ?
N1 H1 . 0.80(3) ?
O10 Pd1 . 1.981(9) ?
O41 Pd1 . 2.042(11) ?
O42 Pd1 2_665 2.178(11) ?
Pd1 Pd1 2_665 2.961(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O10 C1 N1 . . 122.5(12) ?
O10 C1 C21 . . 117.1(12) ?
N1 C1 C21 . . 120.3(12) ?
C16 C11 C12 . . 124.8(14) ?
C16 C11 N1 . . 120.7(12) ?
C12 C11 N1 . . 114.6(14) ?
C11 C12 C13 . . 116.1(17) ?
C11 C12 C17 . . 123.7(17) ?
C13 C12 C17 . . 120.2(17) ?
C14 C13 C12 . . 122.8(19) ?
C14 C13 H13 . . 118.6 ?
C12 C13 H13 . . 118.6 ?
C13 C14 C15 . . 121.2(18) ?
C13 C14 H14 . . 119.4 ?
C15 C14 H14 . . 119.4 ?
C14 C15 C16 . . 118.8(19) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
C11 C16 C15 . . 116.1(15) ?
C11 C16 Pd1 . . 124.9(10) ?
C15 C16 Pd1 . . 119.0(13) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C26 C21 C22 . . 119.5(15) ?
C26 C21 C1 . . 119.6(13) ?
C22 C21 C1 . . 120.9(14) ?
C23 C22 C21 . . 120.0(19) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C24 C23 C22 . . 121.(2) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 122.(2) ?
C23 C24 H24 . . 118.8 ?
C25 C24 H24 . . 118.8 ?
C24 C25 C26 . . 119.0(18) ?
C24 C25 H25 . . 120.5 ?
C26 C25 H25 . . 120.5 ?
C21 C26 C25 . . 117.9(18) ?
C21 C26 H26 . . 121.0 ?
C25 C26 H26 . . 121.0 ?
O41 C40 O42 . . 129.4(14) ?
O41 C40 C41 . . 111.6(19) ?
O42 C40 C41 . . 119.0(18) ?
F41 C41 F43 . . 116.(2) ?
F41 C41 F42 . . 105.(3) ?
F43 C41 F42 . . 101.9(18) ?
F41 C41 C40 . . 114.6(19) ?
F43 C41 C40 . . 110.(2) ?
F42 C41 C40 . . 107.9(17) ?
O50 C50 C51 . 2_665 122.9(19) ?
O50 C50 C51 . . 122.9(19) ?
C51 C50 C51 2_665 . 114.(4) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C1 N1 C11 . . 127.6(12) ?
C1 N1 H1 . . 115.(10) ?
C11 N1 H1 . . 113.(4) ?
C1 O10 Pd1 . . 127.0(8) ?
C40 O41 Pd1 . . 125.0(11) ?
C40 O42 Pd1 . 2_665 124.0(9) ?
C16 Pd1 O10 . . 89.8(5) ?
C16 Pd1 O41 . . 93.4(5) ?
O10 Pd1 O41 . . 176.5(5) ?
C16 Pd1 O42 . 2_665 177.8(5) ?
O10 Pd1 O42 . 2_665 89.9(4) ?
O41 Pd1 O42 . 2_665 86.8(4) ?
C16 Pd1 Pd1 . 2_665 105.0(4) ?
O10 Pd1 Pd1 . 2_665 98.2(3) ?
O41 Pd1 Pd1 . 2_665 82.3(3) ?
O42 Pd1 Pd1 2_665 2_665 77.2(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O50 . 0.80(3) 2.8(4) 3.35(2) 130.(40) ?


####################################################################### 
# 
# 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_8_Pd
_database_code_depnum_ccdc_archive 'CCDC 2044699'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_publcif_datablock.id            {6b4e6664-086a-44eb-9355-0d2fc35d4e07}

_chemical_name_systematic        ?
_chemical_name_common            MA3
_chemical_formula_moiety         'C30 H20 F6 N2 O6 Pd2, C3 H6 O'
_chemical_formula_sum            'C33 H26 F6 N2 O7 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         889.36

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   19.2535(7)
_cell_length_b                   8.0799(4)
_cell_length_c                   21.9245(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.765(2)
_cell_angle_gamma                90
_cell_volume                     3403.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    387
_cell_measurement_theta_min      2.7235
_cell_measurement_theta_max      27.6604
_cell_measurement_temperature    294.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.172
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760

_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.83

_exptl_special_details           
;
;

_diffrn_ambient_temperature      294.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            38088
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_full        26.06
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6682
_reflns_number_gt                5757
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1322
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         6682
_refine_ls_number_parameters     459
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+15.6605P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3402(3) 0.3733(9) 0.1185(3) 0.0489(14) Uani d . . . 1 . .
C C2 0.1566(3) 0.5108(9) 0.1086(3) 0.0553(16) Uani d . . . 1 . .
C C10 0.3966(4) 0.3303(11) 0.0754(4) 0.074(2) Uani d . . . 1 . .
C C20 0.1020(7) 0.5351(14) 0.0548(6) 0.114(4) Uani d . . . 1 . .
C C30 0.1546(3) 0.3254(7) 0.3063(3) 0.0398(12) Uani d . . . 1 . .
C C31 0.0938(3) 0.4031(8) 0.3332(3) 0.0475(14) Uani d . . . 1 . .
C C32 0.0775(4) 0.3675(11) 0.3923(4) 0.076(2) Uani d . . . 1 . .
H H32 0.104124 0.29185 0.415714 0.091 Uiso calc U . R 1 . .
C C33 0.0213(5) 0.4447(15) 0.4166(5) 0.103(3) Uani d . . . 1 . .
H H33 0.009865 0.419705 0.456084 0.123 Uiso calc U . R 1 . .
C C34 -0.0168(5) 0.5562(14) 0.3831(5) 0.096(3) Uani d . . . 1 . .
H H34 -0.053892 0.609074 0.400029 0.115 Uiso calc U . R 1 . .
C C35 -0.0017(4) 0.5925(10) 0.3247(5) 0.076(2) Uani d . . . 1 . .
H H35 -0.028306 0.66959 0.302023 0.092 Uiso calc U . R 1 . .
C C36 0.0538(3) 0.5138(9) 0.2991(3) 0.0562(16) Uani d . . . 1 . .
H H36 0.063588 0.536352 0.258926 0.067 Uiso calc U . R 1 . .
C C41 0.2693(3) 0.1953(7) 0.3284(3) 0.0409(12) Uani d . . . 1 . .
C C42 0.2881(3) 0.1740(7) 0.2686(3) 0.0405(12) Uani d . . . 1 . .
C C43 0.3469(3) 0.0788(8) 0.2600(3) 0.0532(15) Uani d . . . 1 . .
H H43 0.36008 0.059477 0.220598 0.064 Uiso calc U . R 1 . .
C C44 0.3860(3) 0.0121(8) 0.3095(4) 0.0586(17) Uani d . . . 1 . .
H H44 0.425178 -0.050823 0.302822 0.07 Uiso calc U . R 1 . .
C C45 0.3676(3) 0.0379(8) 0.3678(3) 0.0587(17) Uani d . . . 1 . .
H H45 0.394399 -0.005621 0.400773 0.07 Uiso calc U . R 1 . .
C C46 0.3086(3) 0.1293(8) 0.3772(3) 0.0539(15) Uani d . . . 1 . .
H H46 0.295352 0.146418 0.416769 0.065 Uiso calc U . R 1 . .
C C50 0.2503(3) 0.5275(9) 0.5064(3) 0.0572(16) Uani d . . . 1 . .
C C51 0.2977(5) 0.6517(15) 0.5325(5) 0.117(4) Uani d . . . 1 . .
H H51A 0.336001 0.664691 0.506957 0.175 Uiso calc U . R 1 . .
H H51B 0.314964 0.617441 0.5726 0.175 Uiso calc U . R 1 . .
H H51C 0.273636 0.755162 0.535214 0.175 Uiso calc U . R 1 . .
C C52 0.1938(5) 0.4683(13) 0.5439(4) 0.095(3) Uani d . . . 1 . .
H H52A 0.179811 0.359157 0.530949 0.142 Uiso calc U . R 1 . .
H H52B 0.154795 0.542053 0.53894 0.142 Uiso calc U . R 1 . .
H H52C 0.210438 0.465449 0.586175 0.142 Uiso calc U . R 1 . .
C C80 0.3519(3) 0.5818(7) 0.3047(3) 0.0390(12) Uani d . . . 1 . .
C C81 0.4125(3) 0.4944(7) 0.3336(3) 0.0435(13) Uani d . . . 1 . .
C C82 0.4240(3) 0.4744(10) 0.3964(3) 0.0611(18) Uani d . . . 1 . .
H H82 0.393409 0.522284 0.422356 0.073 Uiso calc U . R 1 . .
C C83 0.4797(4) 0.3852(11) 0.4206(4) 0.073(2) Uani d . . . 1 . .
H H83 0.486587 0.37204 0.462673 0.088 Uiso calc U . R 1 . .
C C84 0.5257(3) 0.3148(9) 0.3823(4) 0.0655(19) Uani d . . . 1 . .
H H84 0.563554 0.25408 0.398536 0.079 Uiso calc U . R 1 . .
C C85 0.5153(3) 0.3347(9) 0.3204(4) 0.0648(19) Uani d . . . 1 . .
H H85 0.546447 0.288267 0.294641 0.078 Uiso calc U . R 1 . .
C C86 0.4593(3) 0.4225(9) 0.2962(3) 0.0592(17) Uani d . . . 1 . .
H H86 0.452614 0.434164 0.254029 0.071 Uiso calc U . R 1 . .
C C91 0.2386(3) 0.7137(7) 0.3178(3) 0.0394(12) Uani d . . . 1 . .
C C92 0.2165(3) 0.7365(7) 0.2565(3) 0.0415(12) Uani d . . . 1 . .
C C93 0.1580(3) 0.8356(8) 0.2435(3) 0.0530(16) Uani d . . . 1 . .
H H93 0.14288 0.855409 0.203035 0.064 Uiso calc U . R 1 . .
C C94 0.1223(3) 0.9043(8) 0.2896(4) 0.0585(17) Uani d . . . 1 . .
H H94 0.08362 0.970303 0.279851 0.07 Uiso calc U . R 1 . .
C C95 0.1429(3) 0.8772(8) 0.3489(4) 0.0612(18) Uani d . . . 1 . .
H H95 0.11729 0.921068 0.379595 0.073 Uiso calc U . R 1 . .
C C96 0.2014(3) 0.7852(8) 0.3640(3) 0.0499(14) Uani d . . . 1 . .
H H96 0.216458 0.770318 0.40486 0.06 Uiso calc U . R 1 . .
H H30 0.210(4) 0.314(9) 0.3806(13) 0.06 Uiso d U . D 1 . .
H H80 0.300(4) 0.594(9) 0.3750(13) 0.06 Uiso d U . D 1 . .
N N30 0.2085(2) 0.2855(6) 0.3430(2) 0.0427(11) Uani d . . D 1 . .
N N80 0.2983(2) 0.6212(6) 0.3375(2) 0.0409(10) Uani d . . D 1 . .
O O1 0.3144(2) 0.2509(6) 0.1433(2) 0.0550(11) Uani d . . . 1 . .
O O2 0.3276(2) 0.5212(6) 0.12295(19) 0.0544(11) Uani d . . . 1 . .
O O3 0.1815(2) 0.6427(6) 0.1295(2) 0.0587(11) Uani d . . . 1 . .
O O5 0.1672(2) 0.3666(6) 0.1223(2) 0.0554(11) Uani d . . . 1 . .
O O30 0.15136(19) 0.3032(5) 0.24941(18) 0.0439(9) Uani d . . . 1 . .
O O50 0.2561(2) 0.4736(6) 0.4549(2) 0.0629(12) Uani d . . . 1 . .
O O80 0.35206(19) 0.6139(5) 0.24863(19) 0.0462(9) Uani d . . . 1 . .
F F11 0.4063(5) 0.4382(10) 0.0352(4) 0.183(4) Uani d . . . 1 . .
F F12 0.4561(3) 0.3207(16) 0.1046(4) 0.197(5) Uani d . . . 1 . .
F F13 0.3886(4) 0.1934(10) 0.0482(4) 0.176(4) Uani d . . . 1 . .
F F21 0.0995(5) 0.6716(9) 0.0299(4) 0.184(4) Uani d . . . 1 . .
F F22 0.0402(5) 0.527(2) 0.0753(6) 0.265(8) Uani d . . . 1 . .
F F23 0.0962(8) 0.4191(12) 0.0192(4) 0.251(7) Uani d . . . 1 . .
Pd Pd1 0.23361(2) 0.27341(5) 0.19976(2) 0.04028(13) Uani d . . . 1 . .
Pd Pd2 0.26633(2) 0.63196(6) 0.19247(2) 0.04238(14) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.225(8) ?
C1 O1 . 1.248(8) ?
C1 C10 . 1.524(9) ?
C2 O5 . 1.217(8) ?
C2 O3 . 1.244(8) ?
C2 C20 . 1.540(11) ?
C10 F13 . 1.262(10) ?
C10 F11 . 1.262(10) ?
C10 F12 . 1.278(11) ?
C20 F23 . 1.221(13) ?
C20 F21 . 1.230(12) ?
C20 F22 . 1.301(18) ?
C30 O30 . 1.258(7) ?
C30 N30 . 1.310(7) ?
C30 C31 . 1.483(8) ?
C31 C36 . 1.371(9) ?
C31 C32 . 1.385(10) ?
C32 C33 . 1.384(11) ?
C32 H32 . 0.93 ?
C33 C34 . 1.349(15) ?
C33 H33 . 0.93 ?
C34 C35 . 1.364(13) ?
C34 H34 . 0.93 ?
C35 C36 . 1.392(10) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C41 C46 . 1.377(8) ?
C41 C42 . 1.393(8) ?
C41 N30 . 1.433(7) ?
C42 C43 . 1.391(8) ?
C42 Pd1 . 1.954(6) ?
C43 C44 . 1.388(9) ?
C43 H43 . 0.93 ?
C44 C45 . 1.364(10) ?
C44 H44 . 0.93 ?
C45 C46 . 1.382(9) ?
C45 H45 . 0.93 ?
C46 H46 . 0.93 ?
C50 O50 . 1.221(8) ?
C50 C51 . 1.449(11) ?
C50 C52 . 1.485(11) ?
C51 H51A . 0.96 ?
C51 H51B . 0.96 ?
C51 H51C . 0.96 ?
C52 H52A . 0.96 ?
C52 H52B . 0.96 ?
C52 H52C . 0.96 ?
C80 O80 . 1.257(7) ?
C80 N80 . 1.335(7) ?
C80 C81 . 1.471(8) ?
C81 C86 . 1.384(8) ?
C81 C82 . 1.390(9) ?
C82 C83 . 1.370(10) ?
C82 H82 . 0.93 ?
C83 C84 . 1.381(11) ?
C83 H83 . 0.93 ?
C84 C85 . 1.368(11) ?
C84 H84 . 0.93 ?
C85 C86 . 1.368(9) ?
C85 H85 . 0.93 ?
C86 H86 . 0.93 ?
C91 C92 . 1.396(8) ?
C91 C96 . 1.402(8) ?
C91 N80 . 1.415(7) ?
C92 C93 . 1.396(8) ?
C92 Pd2 . 1.945(6) ?
C93 C94 . 1.375(10) ?
C93 H93 . 0.93 ?
C94 C95 . 1.352(10) ?
C94 H94 . 0.93 ?
C95 C96 . 1.372(9) ?
C95 H95 . 0.93 ?
C96 H96 . 0.93 ?
N30 H30 . 0.86(2) ?
N80 H80 . 0.85(2) ?
O1 Pd1 . 2.058(4) ?
O2 Pd2 . 2.180(4) ?
O3 Pd2 . 2.069(4) ?
O5 Pd1 . 2.191(4) ?
O30 Pd1 . 1.994(4) ?
O80 Pd2 . 1.999(4) ?
Pd1 Pd2 . 2.9713(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 C1 O1 . . 130.6(6) ?
O2 C1 C10 . . 115.1(6) ?
O1 C1 C10 . . 114.2(6) ?
O5 C2 O3 . . 132.4(6) ?
O5 C2 C20 . . 114.0(7) ?
O3 C2 C20 . . 113.6(7) ?
F13 C10 F11 . . 107.1(9) ?
F13 C10 F12 . . 105.1(10) ?
F11 C10 F12 . . 102.8(9) ?
F13 C10 C1 . . 115.0(7) ?
F11 C10 C1 . . 114.8(8) ?
F12 C10 C1 . . 110.8(7) ?
F23 C20 F21 . . 113.9(13) ?
F23 C20 F22 . . 97.6(13) ?
F21 C20 F22 . . 100.9(12) ?
F23 C20 C2 . . 114.9(10) ?
F21 C20 C2 . . 117.4(9) ?
F22 C20 C2 . . 108.8(12) ?
O30 C30 N30 . . 124.0(5) ?
O30 C30 C31 . . 117.7(5) ?
N30 C30 C31 . . 118.3(5) ?
C36 C31 C32 . . 119.5(6) ?
C36 C31 C30 . . 119.3(6) ?
C32 C31 C30 . . 121.2(6) ?
C33 C32 C31 . . 119.8(9) ?
C33 C32 H32 . . 120.1 ?
C31 C32 H32 . . 120.1 ?
C34 C33 C32 . . 120.2(9) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C33 C34 C35 . . 120.8(8) ?
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C34 C35 C36 . . 119.9(9) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C31 C36 C35 . . 119.8(7) ?
C31 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C46 C41 C42 . . 121.3(5) ?
C46 C41 N30 . . 116.0(5) ?
C42 C41 N30 . . 122.7(5) ?
C43 C42 C41 . . 117.4(6) ?
C43 C42 Pd1 . . 121.5(5) ?
C41 C42 Pd1 . . 121.1(4) ?
C44 C43 C42 . . 120.8(6) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C45 C44 C43 . . 120.8(6) ?
C45 C44 H44 . . 119.6 ?
C43 C44 H44 . . 119.6 ?
C44 C45 C46 . . 119.2(6) ?
C44 C45 H45 . . 120.4 ?
C46 C45 H45 . . 120.4 ?
C41 C46 C45 . . 120.4(6) ?
C41 C46 H46 . . 119.8 ?
C45 C46 H46 . . 119.8 ?
O50 C50 C51 . . 121.2(7) ?
O50 C50 C52 . . 120.8(7) ?
C51 C50 C52 . . 118.0(7) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O80 C80 N80 . . 122.0(5) ?
O80 C80 C81 . . 117.8(5) ?
N80 C80 C81 . . 120.2(5) ?
C86 C81 C82 . . 118.1(6) ?
C86 C81 C80 . . 118.4(6) ?
C82 C81 C80 . . 123.5(5) ?
C83 C82 C81 . . 120.9(7) ?
C83 C82 H82 . . 119.5 ?
C81 C82 H82 . . 119.5 ?
C82 C83 C84 . . 119.9(7) ?
C82 C83 H83 . . 120.1 ?
C84 C83 H83 . . 120.1 ?
C85 C84 C83 . . 119.7(7) ?
C85 C84 H84 . . 120.1 ?
C83 C84 H84 . . 120.1 ?
C84 C85 C86 . . 120.4(7) ?
C84 C85 H85 . . 119.8 ?
C86 C85 H85 . . 119.8 ?
C85 C86 C81 . . 121.0(7) ?
C85 C86 H86 . . 119.5 ?
C81 C86 H86 . . 119.5 ?
C92 C91 C96 . . 120.3(5) ?
C92 C91 N80 . . 123.6(5) ?
C96 C91 N80 . . 116.1(5) ?
C91 C92 C93 . . 117.5(6) ?
C91 C92 Pd2 . . 120.3(4) ?
C93 C92 Pd2 . . 122.1(5) ?
C94 C93 C92 . . 121.1(7) ?
C94 C93 H93 . . 119.4 ?
C92 C93 H93 . . 119.4 ?
C95 C94 C93 . . 120.8(6) ?
C95 C94 H94 . . 119.6 ?
C93 C94 H94 . . 119.6 ?
C94 C95 C96 . . 120.3(6) ?
C94 C95 H95 . . 119.9 ?
C96 C95 H95 . . 119.9 ?
C95 C96 C91 . . 119.9(6) ?
C95 C96 H96 . . 120.1 ?
C91 C96 H96 . . 120.1 ?
C30 N30 C41 . . 127.9(5) ?
C30 N30 H30 . . 120.(5) ?
C41 N30 H30 . . 112.(5) ?
C80 N80 C91 . . 127.1(5) ?
C80 N80 H80 . . 119.(5) ?
C91 N80 H80 . . 114.(5) ?
C1 O1 Pd1 . . 122.1(4) ?
C1 O2 Pd2 . . 125.2(4) ?
C2 O3 Pd2 . . 118.6(4) ?
C2 O5 Pd1 . . 126.9(4) ?
C30 O30 Pd1 . . 124.7(3) ?
C80 O80 Pd2 . . 124.3(3) ?
C42 Pd1 O30 . . 91.9(2) ?
C42 Pd1 O1 . . 92.3(2) ?
O30 Pd1 O1 . . 175.84(17) ?
C42 Pd1 O5 . . 175.3(2) ?
O30 Pd1 O5 . . 86.41(17) ?
O1 Pd1 O5 . . 89.45(18) ?
C42 Pd1 Pd2 . . 109.71(16) ?
O30 Pd1 Pd2 . . 95.19(12) ?
O1 Pd1 Pd2 . . 83.25(13) ?
O5 Pd1 Pd2 . . 74.82(12) ?
C92 Pd2 O80 . . 90.8(2) ?
C92 Pd2 O3 . . 93.3(2) ?
O80 Pd2 O3 . . 175.89(17) ?
C92 Pd2 O2 . . 176.7(2) ?
O80 Pd2 O2 . . 86.44(17) ?
O3 Pd2 O2 . . 89.46(18) ?
C92 Pd2 Pd1 . . 105.57(16) ?
O80 Pd2 Pd1 . . 93.73(12) ?
O3 Pd2 Pd1 . . 85.18(13) ?
O2 Pd2 Pd1 . . 76.33(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C10 F13 . . . . -148.0(9) ?
O1 C1 C10 F13 . . . . 31.9(12) ?
O2 C1 C10 F11 . . . . -23.0(12) ?
O1 C1 C10 F11 . . . . 156.9(9) ?
O2 C1 C10 F12 . . . . 93.0(10) ?
O1 C1 C10 F12 . . . . -87.1(10) ?
O5 C2 C20 F23 . . . . -26.4(19) ?
O3 C2 C20 F23 . . . . 153.3(14) ?
O5 C2 C20 F21 . . . . -164.5(13) ?
O3 C2 C20 F21 . . . . 15.2(18) ?
O5 C2 C20 F22 . . . . 81.8(13) ?
O3 C2 C20 F22 . . . . -98.5(12) ?
O30 C30 C31 C36 . . . . -30.5(8) ?
N30 C30 C31 C36 . . . . 148.9(6) ?
O30 C30 C31 C32 . . . . 150.5(6) ?
N30 C30 C31 C32 . . . . -30.1(9) ?
C36 C31 C32 C33 . . . . -0.5(12) ?
C30 C31 C32 C33 . . . . 178.6(8) ?
C31 C32 C33 C34 . . . . -1.0(15) ?
C32 C33 C34 C35 . . . . 1.2(16) ?
C33 C34 C35 C36 . . . . 0.0(14) ?
C32 C31 C36 C35 . . . . 1.7(10) ?
C30 C31 C36 C35 . . . . -177.4(6) ?
C34 C35 C36 C31 . . . . -1.5(11) ?
C46 C41 C42 C43 . . . . 2.2(8) ?
N30 C41 C42 C43 . . . . -177.6(5) ?
C46 C41 C42 Pd1 . . . . -178.2(5) ?
N30 C41 C42 Pd1 . . . . 2.0(7) ?
C41 C42 C43 C44 . . . . -1.9(9) ?
Pd1 C42 C43 C44 . . . . 178.5(5) ?
C42 C43 C44 C45 . . . . 0.3(10) ?
C43 C44 C45 C46 . . . . 1.0(10) ?
C42 C41 C46 C45 . . . . -0.9(9) ?
N30 C41 C46 C45 . . . . 178.9(6) ?
C44 C45 C46 C41 . . . . -0.7(10) ?
O80 C80 C81 C86 . . . . -13.0(8) ?
N80 C80 C81 C86 . . . . 165.5(6) ?
O80 C80 C81 C82 . . . . 169.6(6) ?
N80 C80 C81 C82 . . . . -11.9(9) ?
C86 C81 C82 C83 . . . . -0.5(11) ?
C80 C81 C82 C83 . . . . 176.9(7) ?
C81 C82 C83 C84 . . . . 0.5(12) ?
C82 C83 C84 C85 . . . . 0.0(12) ?
C83 C84 C85 C86 . . . . -0.6(12) ?
C84 C85 C86 C81 . . . . 0.7(12) ?
C82 C81 C86 C85 . . . . -0.1(10) ?
C80 C81 C86 C85 . . . . -177.7(6) ?
C96 C91 C92 C93 . . . . 1.7(8) ?
N80 C91 C92 C93 . . . . -177.8(5) ?
C96 C91 C92 Pd2 . . . . -178.1(4) ?
N80 C91 C92 Pd2 . . . . 2.4(7) ?
C91 C92 C93 C94 . . . . -1.7(9) ?
Pd2 C92 C93 C94 . . . . 178.0(5) ?
C92 C93 C94 C95 . . . . -0.3(10) ?
C93 C94 C95 C96 . . . . 2.4(10) ?
C94 C95 C96 C91 . . . . -2.5(10) ?
C92 C91 C96 C95 . . . . 0.4(9) ?
N80 C91 C96 C95 . . . . 179.9(6) ?
O30 C30 N30 C41 . . . . -7.4(9) ?
C31 C30 N30 C41 . . . . 173.2(5) ?
C46 C41 N30 C30 . . . . -162.2(6) ?
C42 C41 N30 C30 . . . . 17.6(9) ?
O80 C80 N80 C91 . . . . -5.9(9) ?
C81 C80 N80 C91 . . . . 175.6(5) ?
C92 C91 N80 C80 . . . . 19.9(9) ?
C96 C91 N80 C80 . . . . -159.6(6) ?
O2 C1 O1 Pd1 . . . . 3.3(10) ?
C10 C1 O1 Pd1 . . . . -176.5(5) ?
O1 C1 O2 Pd2 . . . . 12.9(10) ?
C10 C1 O2 Pd2 . . . . -167.2(5) ?
O5 C2 O3 Pd2 . . . . 9.2(11) ?
C20 C2 O3 Pd2 . . . . -170.4(8) ?
O3 C2 O5 Pd1 . . . . 5.6(12) ?
C20 C2 O5 Pd1 . . . . -174.8(8) ?
N30 C30 O30 Pd1 . . . . -20.6(8) ?
C31 C30 O30 Pd1 . . . . 158.8(4) ?
N80 C80 O80 Pd2 . . . . -27.9(7) ?
C81 C80 O80 Pd2 . . . . 150.6(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C52 H52B F21 4_576 0.96 2.55 3.433(13) 153.1 ?
N30 H30 O50 . 0.86(2) 2.22(4) 2.980(7) 149.(6) ?
N80 H80 O50 . 0.85(2) 2.21(4) 2.997(7) 153.(6) ?


####################################################################### 
# 
# 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_44
_database_code_depnum_ccdc_archive 'CCDC 2044702'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_publcif_datablock.id            {af3908c5-d4b1-483b-afb3-d727865884fa}

_chemical_name_systematic        ?
_chemical_name_common            MA7
_chemical_formula_moiety         'C34 H26 F6 N2 O8 Pd2'
_chemical_formula_sum            'C34 H26 F6 N2 O8 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         917.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.598(4)
_cell_length_b                   12.5843(11)
_cell_length_c                   22.685(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.447(3)
_cell_angle_gamma                90
_cell_volume                     7288.2(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    108
_cell_measurement_theta_min      3.4331
_cell_measurement_theta_max      17.9389
_cell_measurement_temperature    295.00(10)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3632

_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            40549
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_full        25.41
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6671
_reflns_number_gt                4487
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2240
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         6671
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²+63.5480P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.993
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00120(15)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C10 0.2841(4) 0.2099(7) 0.2827(5) 0.062(2) Uani d . . . 1 . .
H H10A 0.248055 0.196321 0.25983 0.093 Uiso calc U . R 1 . .
H H10B 0.306191 0.168218 0.32765 0.093 Uiso calc U . R 1 . .
H H10C 0.290607 0.191197 0.248108 0.093 Uiso calc U . R 1 . .
C C11 0.3502(3) 0.3529(7) 0.3574(5) 0.052(2) Uani d . . . 1 . .
C C12 0.3857(4) 0.2907(8) 0.3577(6) 0.069(3) Uani d . . . 1 . .
H H12 0.37371 0.238116 0.321506 0.083 Uiso calc U . R 1 . .
C C13 0.4387(4) 0.3075(9) 0.4119(6) 0.070(3) Uani d . . . 1 . .
C C14 0.4569(4) 0.3842(9) 0.4646(6) 0.076(3) Uani d . . . 1 . .
H H14 0.492741 0.394493 0.501479 0.091 Uiso calc U . R 1 . .
C C15 0.4214(4) 0.4466(8) 0.4624(5) 0.067(3) Uani d . . . 1 . .
H H15 0.433839 0.500205 0.498079 0.081 Uiso calc U . R 1 . .
C C16 0.3669(3) 0.4325(7) 0.4083(5) 0.052(2) Uani d . . . 1 . .
C C17 0.4728(11) 0.231(3) 0.3618(17) 0.28(2) Uani d . . . 1 . .
H H17A 0.445376 0.259113 0.315444 0.336 Uiso calc U . R 1 . .
H H17B 0.498187 0.189315 0.365864 0.336 Uiso calc U . R 1 . .
C C20 0.2574(3) 0.3955(7) 0.2711(5) 0.052(2) Uani d . . . 1 . .
C C21 0.2036(4) 0.3704(7) 0.2064(5) 0.057(2) Uani d . . . 1 . .
C C22 0.1637(4) 0.4058(10) 0.2075(6) 0.083(3) Uani d . . . 1 . .
H H22 0.172273 0.442406 0.249482 0.1 Uiso calc U . R 1 . .
C C23 0.1110(5) 0.3881(14) 0.1472(9) 0.118(5) Uani d . . . 1 . .
H H23 0.084447 0.412826 0.148001 0.141 Uiso calc U . R 1 . .
C C24 0.0998(5) 0.3320(13) 0.0862(9) 0.114(5) Uani d . . . 1 . .
H H24 0.06501 0.317297 0.046191 0.137 Uiso calc U . R 1 . .
C C25 0.1377(5) 0.2975(10) 0.0823(7) 0.091(4) Uani d . . . 1 . .
H H25 0.128861 0.261584 0.040041 0.11 Uiso calc U . R 1 . .
C C26 0.1908(4) 0.3177(8) 0.1442(5) 0.068(3) Uani d . . . 1 . .
H H26 0.217166 0.29491 0.142435 0.081 Uiso calc U . R 1 . .
C C40 0.3704(4) 0.5397(7) 0.5665(5) 0.055(2) Uani d . . . 1 . .
C C41 0.4144(5) 0.5817(10) 0.6448(7) 0.082(3) Uani d . . . 1 . .
C C60 0.2398(5) 0.0233(8) 0.3946(7) 0.086(3) Uani d . . . 1 . .
H H60A 0.202336 0.01678 0.359452 0.129 Uiso calc U . R 1 . .
H H60B 0.252445 -0.009065 0.441507 0.129 Uiso calc U . R 1 . .
H H60C 0.255043 -0.011691 0.374799 0.129 Uiso calc U . R 1 . .
C C61 0.3074(4) 0.1659(8) 0.4593(6) 0.069(3) Uani d . . . 1 . .
C C62 0.3431(5) 0.0842(11) 0.4742(9) 0.100(4) Uani d . . . 1 . .
H H62 0.330187 0.017806 0.452104 0.12 Uiso calc U . R 1 . .
C C63 0.3954(5) 0.1015(11) 0.5200(9) 0.113(5) Uani d . . . 1 . .
C C64 0.4152(5) 0.1932(10) 0.5535(8) 0.098(4) Uani d . . . 1 . .
H H64 0.451225 0.204382 0.584967 0.117 Uiso calc U . R 1 . .
C C65 0.3811(5) 0.2742(10) 0.5411(7) 0.090(4) Uani d . . . 1 . .
H H65 0.396134 0.338845 0.565029 0.108 Uiso calc U . R 1 . .
C C66 0.3260(4) 0.2667(8) 0.4957(6) 0.071(3) Uani d . . . 1 . .
C C67 0.4785(7) 0.039(2) 0.559(2) 0.29(2) Uani d . . . 1 . .
H H67A 0.489681 0.109742 0.567374 0.344 Uiso calc U . R 1 . .
H H67B 0.501149 -0.014851 0.567706 0.344 Uiso calc U . R 1 . .
C C70 0.2158(4) 0.2096(7) 0.3703(5) 0.057(2) Uani d . . . 1 . .
C C71 0.1603(4) 0.1799(8) 0.3066(5) 0.067(3) Uani d . . . 1 . .
C C72 0.1214(5) 0.2285(12) 0.3036(7) 0.092(4) Uani d . . . 1 . .
H H72 0.129899 0.277736 0.34029 0.111 Uiso calc U . R 1 . .
C C73 0.0701(6) 0.2046(15) 0.2469(10) 0.122(5) Uani d . . . 1 . .
H H73 0.044121 0.231711 0.248202 0.147 Uiso calc U . R 1 . .
C C74 0.0566(6) 0.1420(14) 0.1888(9) 0.108(4) Uani d . . . 1 . .
H H74 0.021392 0.130539 0.148986 0.13 Uiso calc U . R 1 . .
C C75 0.0929(6) 0.0968(13) 0.1880(8) 0.108(5) Uani d . . . 1 . .
H H75 0.083406 0.049947 0.149722 0.13 Uiso calc U . R 1 . .
C C76 0.1458(6) 0.1203(11) 0.2455(8) 0.098(4) Uani d . . . 1 . .
H H76 0.171238 0.0955 0.242344 0.117 Uiso calc U . R 1 . .
C C90 0.2326(4) 0.6044(8) 0.4119(5) 0.063(2) Uani d . . . 1 . .
C C91 0.1907(6) 0.6868(11) 0.3918(8) 0.096(4) Uani d . . . 1 . .
N N1 0.2956(3) 0.3242(5) 0.3018(4) 0.0500(16) Uani d . . . 1 . .
N N51 0.2548(3) 0.1404(6) 0.4074(5) 0.0610(19) Uani d . . . 1 . .
O O1 0.2655(2) 0.4898(4) 0.2961(3) 0.0561(15) Uani d . . . 1 . .
O O13 0.4756(4) 0.2468(10) 0.4162(6) 0.123(4) Uani d . . . 1 . .
O O41 0.3715(3) 0.5711(6) 0.5161(4) 0.0683(17) Uani d . . . 1 . .
O O42 0.3412(3) 0.4748(6) 0.5647(4) 0.0695(18) Uani d . . . 1 . .
O O51 0.2227(3) 0.3085(6) 0.3835(4) 0.083(2) Uani d . . . 1 . .
O O63 0.4273(4) 0.0150(9) 0.5321(10) 0.190(8) Uani d . . . 1 . .
O O91 0.2602(3) 0.6302(5) 0.3944(4) 0.0701(18) Uani d . . . 1 . .
O O92 0.2304(3) 0.5212(5) 0.4396(4) 0.0683(17) Uani d . . . 1 . .
F F41 0.4029(4) 0.5821(8) 0.6898(4) 0.137(3) Uani d . . . 1 . .
F F42 0.4252(3) 0.6811(7) 0.6413(5) 0.131(3) Uani d . . . 1 . .
F F43 0.4551(3) 0.5278(10) 0.6728(5) 0.175(5) Uani d . . . 1 . .
F F91 0.2023(5) 0.7812(8) 0.3848(10) 0.214(7) Uani d . . . 1 . .
F F92 0.1816(5) 0.6920(11) 0.4380(7) 0.195(6) Uani d . . . 1 . .
F F93 0.1476(4) 0.6697(10) 0.3275(7) 0.188(6) Uani d . . . 1 . .
Pd Pd1 0.31746(3) 0.52541(5) 0.40513(4) 0.0542(3) Uani d . . . 1 . .
Pd Pd2 0.28169(3) 0.38788(6) 0.47067(4) 0.0610(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 N1 . 1.482(10) ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C11 C16 . 1.360(12) ?
C11 C12 . 1.394(13) ?
C11 N1 . 1.446(11) ?
C12 C13 . 1.378(14) ?
C12 H12 . 0.93 ?
C13 C14 . 1.353(15) ?
C13 O13 . 1.377(13) ?
C14 C15 . 1.374(15) ?
C14 H14 . 0.93 ?
C15 C16 . 1.408(13) ?
C15 H15 . 0.93 ?
C16 Pd1 . 1.957(9) ?
C17 O13 . 1.20(3) ?
C17 H17A . 0.93 ?
C17 H17B . 0.93 ?
C20 O1 . 1.270(10) ?
C20 N1 . 1.328(11) ?
C20 C21 . 1.459(12) ?
C21 C26 . 1.370(14) ?
C21 C22 . 1.390(15) ?
C22 C23 . 1.396(18) ?
C22 H22 . 0.93 ?
C23 C24 . 1.39(2) ?
C23 H23 . 0.93 ?
C24 C25 . 1.36(2) ?
C24 H24 . 0.93 ?
C25 C26 . 1.418(15) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C40 O41 . 1.230(11) ?
C40 O42 . 1.236(11) ?
C40 C41 . 1.524(14) ?
C41 F43 . 1.255(14) ?
C41 F41 . 1.288(15) ?
C41 F42 . 1.315(14) ?
C60 N51 . 1.523(13) ?
C60 H60A . 0.96 ?
C60 H60B . 0.96 ?
C60 H60C . 0.96 ?
C61 N51 . 1.385(13) ?
C61 C66 . 1.426(15) ?
C61 C62 . 1.427(15) ?
C62 C63 . 1.353(18) ?
C62 H62 . 0.93 ?
C63 C64 . 1.310(17) ?
C63 O63 . 1.409(16) ?
C64 C65 . 1.402(16) ?
C64 H64 . 0.93 ?
C65 C66 . 1.414(15) ?
C65 H65 . 0.93 ?
C66 Pd2 . 1.927(11) ?
C67 O63 . 1.41(2) ?
C67 H67A . 0.93 ?
C67 H67B . 0.93 ?
C70 O51 . 1.267(11) ?
C70 N51 . 1.325(12) ?
C70 C71 . 1.500(14) ?
C71 C72 . 1.372(15) ?
C71 C76 . 1.374(16) ?
C72 C73 . 1.366(19) ?
C72 H72 . 0.93 ?
C73 C74 . 1.35(2) ?
C73 H73 . 0.93 ?
C74 C75 . 1.32(2) ?
C74 H74 . 0.93 ?
C75 C76 . 1.402(19) ?
C75 H75 . 0.93 ?
C76 H76 . 0.93 ?
C90 O91 . 1.231(12) ?
C90 O92 . 1.246(12) ?
C90 C91 . 1.541(15) ?
C91 F92 . 1.254(16) ?
C91 F93 . 1.265(16) ?
C91 F91 . 1.287(18) ?
O1 Pd1 . 1.994(6) ?
O41 Pd1 . 2.062(6) ?
O42 Pd2 . 2.089(7) ?
O51 Pd2 . 1.969(7) ?
O91 Pd1 . 2.173(7) ?
O92 Pd2 . 2.155(7) ?
Pd1 Pd2 . 2.9533(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 121.0(8) ?
C16 C11 N1 . . 123.4(8) ?
C12 C11 N1 . . 115.6(8) ?
C13 C12 C11 . . 119.6(9) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C14 C13 O13 . . 116.6(10) ?
C14 C13 C12 . . 121.2(10) ?
O13 C13 C12 . . 122.2(10) ?
C13 C14 C15 . . 118.6(9) ?
C13 C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
C14 C15 C16 . . 122.4(9) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C11 C16 C15 . . 117.2(9) ?
C11 C16 Pd1 . . 121.5(7) ?
C15 C16 Pd1 . . 121.3(7) ?
O13 C17 H17A . . 120.0 ?
O13 C17 H17B . . 120.0 ?
H17A C17 H17B . . 120.0 ?
O1 C20 N1 . . 122.0(8) ?
O1 C20 C21 . . 116.0(8) ?
N1 C20 C21 . . 122.0(8) ?
C26 C21 C22 . . 119.0(9) ?
C26 C21 C20 . . 123.1(9) ?
C22 C21 C20 . . 117.8(9) ?
C21 C22 C23 . . 121.7(12) ?
C21 C22 H22 . . 119.1 ?
C23 C22 H22 . . 119.1 ?
C24 C23 C22 . . 117.3(14) ?
C24 C23 H23 . . 121.3 ?
C22 C23 H23 . . 121.3 ?
C25 C24 C23 . . 122.8(12) ?
C25 C24 H24 . . 118.6 ?
C23 C24 H24 . . 118.6 ?
C24 C25 C26 . . 118.5(12) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
C21 C26 C25 . . 120.5(11) ?
C21 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
O41 C40 O42 . . 130.3(9) ?
O41 C40 C41 . . 115.0(9) ?
O42 C40 C41 . . 114.5(9) ?
F43 C41 F41 . . 109.7(13) ?
F43 C41 F42 . . 107.9(12) ?
F41 C41 F42 . . 105.3(11) ?
F43 C41 C40 . . 109.6(10) ?
F41 C41 C40 . . 113.5(11) ?
F42 C41 C40 . . 110.7(10) ?
N51 C60 H60A . . 109.5 ?
N51 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
N51 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
N51 C61 C66 . . 123.7(9) ?
N51 C61 C62 . . 115.5(10) ?
C66 C61 C62 . . 120.9(11) ?
C63 C62 C61 . . 121.2(13) ?
C63 C62 H62 . . 119.4 ?
C61 C62 H62 . . 119.4 ?
C64 C63 C62 . . 121.3(13) ?
C64 C63 O63 . . 122.0(13) ?
C62 C63 O63 . . 116.7(12) ?
C63 C64 C65 . . 118.7(12) ?
C63 C64 H64 . . 120.6 ?
C65 C64 H64 . . 120.6 ?
C64 C65 C66 . . 126.0(11) ?
C64 C65 H65 . . 117.0 ?
C66 C65 H65 . . 117.0 ?
C65 C66 C61 . . 111.8(10) ?
C65 C66 Pd2 . . 122.8(8) ?
C61 C66 Pd2 . . 124.2(7) ?
O63 C67 H67A . . 120.0 ?
O63 C67 H67B . . 120.0 ?
H67A C67 H67B . . 120.0 ?
O51 C70 N51 . . 122.4(9) ?
O51 C70 C71 . . 113.8(9) ?
N51 C70 C71 . . 123.7(8) ?
C72 C71 C76 . . 117.8(11) ?
C72 C71 C70 . . 117.4(9) ?
C76 C71 C70 . . 124.0(11) ?
C73 C72 C71 . . 120.0(14) ?
C73 C72 H72 . . 120.0 ?
C71 C72 H72 . . 120.0 ?
C74 C73 C72 . . 120.8(15) ?
C74 C73 H73 . . 119.6 ?
C72 C73 H73 . . 119.6 ?
C75 C74 C73 . . 120.8(14) ?
C75 C74 H74 . . 119.6 ?
C73 C74 H74 . . 119.6 ?
C74 C75 C76 . . 119.3(14) ?
C74 C75 H75 . . 120.3 ?
C76 C75 H75 . . 120.3 ?
C71 C76 C75 . . 120.4(13) ?
C71 C76 H76 . . 119.8 ?
C75 C76 H76 . . 119.8 ?
O91 C90 O92 . . 131.9(9) ?
O91 C90 C91 . . 114.7(10) ?
O92 C90 C91 . . 113.3(11) ?
F92 C91 F93 . . 107.7(15) ?
F92 C91 F91 . . 107.2(14) ?
F93 C91 F91 . . 102.4(14) ?
F92 C91 C90 . . 114.5(12) ?
F93 C91 C90 . . 111.7(11) ?
F91 C91 C90 . . 112.5(13) ?
C20 N1 C11 . . 122.2(7) ?
C20 N1 C10 . . 121.2(7) ?
C11 N1 C10 . . 116.6(7) ?
C70 N51 C61 . . 125.4(8) ?
C70 N51 C60 . . 116.5(9) ?
C61 N51 C60 . . 117.9(9) ?
C20 O1 Pd1 . . 123.0(5) ?
C17 O13 C13 . . 121.4(15) ?
C40 O41 Pd1 . . 123.3(6) ?
C40 O42 Pd2 . . 126.0(6) ?
C70 O51 Pd2 . . 130.9(6) ?
C63 O63 C67 . . 116.6(15) ?
C90 O91 Pd1 . . 123.6(6) ?
C90 O92 Pd2 . . 122.8(7) ?
C16 Pd1 O1 . . 87.5(3) ?
C16 Pd1 O41 . . 93.6(3) ?
O1 Pd1 O41 . . 176.6(3) ?
C16 Pd1 O91 . . 176.5(3) ?
O1 Pd1 O91 . . 89.4(3) ?
O41 Pd1 O91 . . 89.4(3) ?
C16 Pd1 Pd2 . . 101.9(2) ?
O1 Pd1 Pd2 . . 101.31(18) ?
O41 Pd1 Pd2 . . 81.6(2) ?
O91 Pd1 Pd2 . . 80.28(19) ?
C66 Pd2 O51 . . 88.8(4) ?
C66 Pd2 O42 . . 93.7(3) ?
O51 Pd2 O42 . . 176.5(3) ?
C66 Pd2 O92 . . 178.3(4) ?
O51 Pd2 O92 . . 89.5(3) ?
O42 Pd2 O92 . . 88.0(3) ?
C66 Pd2 Pd1 . . 98.8(3) ?
O51 Pd2 Pd1 . . 103.7(2) ?
O42 Pd2 Pd1 . . 78.5(2) ?
O92 Pd2 Pd1 . . 81.29(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 C11 C12 C13 . . . . 2.2(15) ?
N1 C11 C12 C13 . . . . -175.6(9) ?
C11 C12 C13 C14 . . . . -0.7(17) ?
C11 C12 C13 O13 . . . . 178.3(11) ?
O13 C13 C14 C15 . . . . -180.0(11) ?
C12 C13 C14 C15 . . . . -0.9(18) ?
C13 C14 C15 C16 . . . . 1.0(17) ?
C12 C11 C16 C15 . . . . -2.1(14) ?
N1 C11 C16 C15 . . . . 175.6(8) ?
C12 C11 C16 Pd1 . . . . 176.6(7) ?
N1 C11 C16 Pd1 . . . . -5.7(12) ?
C14 C15 C16 C11 . . . . 0.4(15) ?
C14 C15 C16 Pd1 . . . . -178.3(8) ?
O1 C20 C21 C26 . . . . 133.6(9) ?
N1 C20 C21 C26 . . . . -46.3(13) ?
O1 C20 C21 C22 . . . . -43.7(12) ?
N1 C20 C21 C22 . . . . 136.5(10) ?
C26 C21 C22 C23 . . . . 0.8(18) ?
C20 C21 C22 C23 . . . . 178.2(12) ?
C21 C22 C23 C24 . . . . 1.(2) ?
C22 C23 C24 C25 . . . . -2.(2) ?
C23 C24 C25 C26 . . . . 2.(2) ?
C22 C21 C26 C25 . . . . -1.3(15) ?
C20 C21 C26 C25 . . . . -178.6(9) ?
C24 C25 C26 C21 . . . . 0.2(18) ?
O41 C40 C41 F43 . . . . -81.4(14) ?
O42 C40 C41 F43 . . . . 94.7(14) ?
O41 C40 C41 F41 . . . . 155.6(11) ?
O42 C40 C41 F41 . . . . -28.3(14) ?
O41 C40 C41 F42 . . . . 37.5(14) ?
O42 C40 C41 F42 . . . . -146.5(10) ?
N51 C61 C62 C63 . . . . 175.5(14) ?
C66 C61 C62 C63 . . . . -4.(2) ?
C61 C62 C63 C64 . . . . 2.(3) ?
C61 C62 C63 O63 . . . . 178.8(15) ?
C62 C63 C64 C65 . . . . 0.(3) ?
O63 C63 C64 C65 . . . . -177.3(17) ?
C63 C64 C65 C66 . . . . 1.(2) ?
C64 C65 C66 C61 . . . . -2.8(19) ?
C64 C65 C66 Pd2 . . . . -171.0(11) ?
N51 C61 C66 C65 . . . . -175.2(10) ?
C62 C61 C66 C65 . . . . 4.0(16) ?
N51 C61 C66 Pd2 . . . . -7.2(15) ?
C62 C61 C66 Pd2 . . . . 172.0(10) ?
O51 C70 C71 C72 . . . . -43.5(13) ?
N51 C70 C71 C72 . . . . 139.5(11) ?
O51 C70 C71 C76 . . . . 126.2(12) ?
N51 C70 C71 C76 . . . . -50.7(15) ?
C76 C71 C72 C73 . . . . 9.6(19) ?
C70 C71 C72 C73 . . . . -180.0(12) ?
C71 C72 C73 C74 . . . . -7.(2) ?
C72 C73 C74 C75 . . . . 4.(3) ?
C73 C74 C75 C76 . . . . -5.(3) ?
C72 C71 C76 C75 . . . . -9.8(19) ?
C70 C71 C76 C75 . . . . -179.5(12) ?
C74 C75 C76 C71 . . . . 7.(2) ?
O91 C90 C91 F92 . . . . -145.4(14) ?
O92 C90 C91 F92 . . . . 38.0(17) ?
O91 C90 C91 F93 . . . . 91.8(16) ?
O92 C90 C91 F93 . . . . -84.8(16) ?
O91 C90 C91 F91 . . . . -22.7(17) ?
O92 C90 C91 F91 . . . . 160.7(13) ?
O1 C20 N1 C11 . . . . -10.4(13) ?
C21 C20 N1 C11 . . . . 169.5(8) ?
O1 C20 N1 C10 . . . . 167.3(8) ?
C21 C20 N1 C10 . . . . -12.9(12) ?
C16 C11 N1 C20 . . . . 32.7(13) ?
C12 C11 N1 C20 . . . . -149.5(9) ?
C16 C11 N1 C10 . . . . -145.0(9) ?
C12 C11 N1 C10 . . . . 32.8(11) ?
O51 C70 N51 C61 . . . . -5.9(15) ?
C71 C70 N51 C61 . . . . 170.7(9) ?
O51 C70 N51 C60 . . . . 170.5(9) ?
C71 C70 N51 C60 . . . . -12.9(13) ?
C66 C61 N51 C70 . . . . 18.4(15) ?
C62 C61 N51 C70 . . . . -160.8(10) ?
C66 C61 N51 C60 . . . . -157.9(10) ?
C62 C61 N51 C60 . . . . 22.9(14) ?
N1 C20 O1 Pd1 . . . . -34.9(11) ?
C21 C20 O1 Pd1 . . . . 145.3(6) ?
C14 C13 O13 C17 . . . . -132.(3) ?
C12 C13 O13 C17 . . . . 49.(3) ?
O42 C40 O41 Pd1 . . . . 3.8(15) ?
C41 C40 O41 Pd1 . . . . 179.1(7) ?
O41 C40 O42 Pd2 . . . . 2.2(15) ?
C41 C40 O42 Pd2 . . . . -173.2(7) ?
N51 C70 O51 Pd2 . . . . -17.5(15) ?
C71 C70 O51 Pd2 . . . . 165.5(7) ?
C64 C63 O63 C67 . . . . -22.(3) ?
C62 C63 O63 C67 . . . . 160.(2) ?
O92 C90 O91 Pd1 . . . . 2.0(15) ?
C91 C90 O91 Pd1 . . . . -173.8(7) ?
O91 C90 O92 Pd2 . . . . 2.2(15) ?
C91 C90 O92 Pd2 . . . . 178.0(7) ?


####################################################################### 
# 
# 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_11_Pd
_database_code_depnum_ccdc_archive 'CCDC 2044701'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_publcif_datablock.id            {b2b87cd9-5839-47d5-aee4-08df98ca5194}

_chemical_name_systematic        ?
_chemical_name_common            MA34
_chemical_formula_moiety         'C34 H28 F6 N2 O6 Pd2, C3 H6 O'
_chemical_formula_sum            'C37 H34 F6 N2 O7 Pd2'
_chemical_formula_iupac          ?
_chemical_formula_weight         945.46
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   37.337(11)
_cell_length_b                   13.419(4)
_cell_length_c                   15.197(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7614.(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    125
_cell_measurement_theta_min      2.6298
_cell_measurement_theta_max      14.2833
_cell_measurement_temperature    299.00(10)

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.054
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776

_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      299.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49149
_diffrn_reflns_av_R_equivalents  0.2299
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_full        25.78
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             3648
_reflns_number_gt                2153
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1726
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         3648
_refine_ls_number_parameters     251
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+58.4521P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 778 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(4)

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7044(5) 0.7978(16) 0.2459(12) 0.070(5) Uani d . . . 1 . .
C C10 0.6802(8) 0.831(2) 0.1720(19) 0.109(8) Uani d . . . 1 . .
C C11 0.7346(5) 0.9254(13) 0.5356(11) 0.065(4) Uani d . . . 1 . .
C C12 0.7110(5) 0.9747(14) 0.5919(12) 0.070(5) Uani d . . . 1 . .
C C13 0.6849(6) 1.0349(17) 0.5549(17) 0.088(6) Uani d . . . 1 . .
H H13 0.668289 1.06599 0.591366 0.105 Uiso calc U . R 1 . .
C C14 0.6829(6) 1.0494(16) 0.467(2) 0.097(7) Uani d . . . 1 . .
H H14 0.665654 1.092575 0.444802 0.117 Uiso calc U . R 1 . .
C C15 0.7064(5) 1.0007(13) 0.4084(15) 0.084(6) Uani d . . . 1 . .
H H15 0.705102 1.011621 0.348072 0.101 Uiso calc U . R 1 . .
C C16 0.7324(4) 0.9335(13) 0.4454(13) 0.064(5) Uani d . . . 1 . .
C C17 0.7127(6) 0.9603(18) 0.6896(15) 0.095(7) Uani d . . . 1 . .
H H17A 0.698313 1.009975 0.718085 0.142 Uiso calc U . R 1 . .
H H17B 0.737105 0.966515 0.708852 0.142 Uiso calc U . R 1 . .
H H17C 0.703889 0.895237 0.70432 0.142 Uiso calc U . R 1 . .
C C20 0.7937(4) 0.8459(12) 0.5406(10) 0.054(4) Uani d . . . 1 . .
C C21 0.8228(4) 0.8147(12) 0.5986(15) 0.066(5) Uani d . . . 1 . .
C C22 0.8503(5) 0.7515(14) 0.5690(13) 0.071(5) Uani d . . . 1 . .
C C23 0.8769(6) 0.7280(14) 0.6279(17) 0.091(6) Uani d . . . 1 . .
H H23 0.894658 0.683297 0.611085 0.109 Uiso calc U . R 1 . .
C C24 0.8781(8) 0.768(2) 0.7104(19) 0.141(12) Uani d . . . 1 . .
H H24 0.897159 0.75406 0.747742 0.169 Uiso calc U . R 1 . .
C C25 0.8517(8) 0.829(2) 0.7371(17) 0.133(10) Uani d . . . 1 . .
H H25 0.852081 0.852907 0.794459 0.159 Uiso calc U . R 1 . .
C C26 0.8247(6) 0.8554(15) 0.6838(13) 0.083(6) Uani d . . . 1 . .
H H26 0.807351 0.900327 0.702886 0.1 Uiso calc U . R 1 . .
C C27 0.8516(5) 0.7049(14) 0.4777(15) 0.086(6) Uani d . . . 1 . .
H H27A 0.86761 0.648973 0.478254 0.129 Uiso calc U . R 1 . .
H H27B 0.859929 0.753416 0.436059 0.129 Uiso calc U . R 1 . .
H H27C 0.82804 0.683019 0.461338 0.129 Uiso calc U . R 1 . .
C C50 0.75 0.75 0.843(3) 0.21(4) Uani d T P S 1 . .
C C51 0.7780(11) 0.694(2) 0.893(2) 0.20(2) Uani d . . . 1 . .
H H51A 0.781883 0.725767 0.948561 0.302 Uiso calc U . R 1 . .
H H51B 0.799955 0.694166 0.85973 0.302 Uiso calc U . R 1 . .
H H51C 0.770225 0.626817 0.901795 0.302 Uiso calc U . R 1 . .
N N1 0.7623(5) 0.8679(13) 0.5753(9) 0.056(3) Uani d . . D 1 . .
O O1 0.8002(3) 0.8554(8) 0.4592(8) 0.061(3) Uani d . . . 1 . .
O O1A 0.7266(4) 0.8663(10) 0.2648(9) 0.080(4) Uani d . . . 1 . .
O O3 0.7993(3) 0.7834(11) 0.2772(9) 0.081(4) Uani d . . . 1 . .
O O50 0.75 0.75 0.766(2) 0.138(9) Uani d T P S 1 . .
F F11 0.6555(6) 0.8975(14) 0.2039(16) 0.176(8) Uani d . . . 1 . .
F F12 0.6938(5) 0.883(2) 0.1147(16) 0.200(10) Uani d . . . 1 . .
F F13 0.6601(5) 0.7630(12) 0.1413(13) 0.169(9) Uani d . . . 1 . .
Pd Pd1 0.76276(4) 0.85904(10) 0.36573(13) 0.0638(4) Uani d . . . 1 . .
H H1 0.762(6) 0.867(17) 0.632(2) 0.096 Uiso d U . D 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O3 14_665 1.20(2) ?
C1 O1A . 1.27(2) ?
C1 C10 . 1.51(3) ?
C10 F12 . 1.23(3) ?
C10 F13 . 1.27(3) ?
C10 F11 . 1.37(3) ?
C11 C16 . 1.38(3) ?
C11 C12 . 1.40(2) ?
C11 N1 . 1.42(2) ?
C12 C13 . 1.38(3) ?
C12 C17 . 1.50(3) ?
C13 C14 . 1.35(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.41(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.44(2) ?
C15 H15 . 0.93 ?
C16 Pd1 . 1.936(18) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C20 O1 . 1.27(2) ?
C20 N1 . 1.32(2) ?
C20 C21 . 1.46(3) ?
C21 C22 . 1.40(2) ?
C21 C26 . 1.41(3) ?
C22 C23 . 1.37(3) ?
C22 C27 . 1.52(3) ?
C23 C24 . 1.37(3) ?
C23 H23 . 0.93 ?
C24 C25 . 1.34(3) ?
C24 H24 . 0.93 ?
C25 C26 . 1.34(3) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C50 O50 . 1.17(4) ?
C50 C51 14_665 1.49(4) ?
C50 C51 . 1.49(4) ?
C51 H51A . 0.96 ?
C51 H51B . 0.96 ?
C51 H51C . 0.96 ?
N1 H1 . 0.87(3) ?
O1 Pd1 . 1.993(12) ?
O1A Pd1 . 2.045(14) ?
O3 Pd1 . 2.168(14) ?
Pd1 Pd1 14_665 3.078(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 C1 O1A 14_665 . 130.1(18) ?
O3 C1 C10 14_665 . 120.(2) ?
O1A C1 C10 . . 110.(2) ?
F12 C10 F13 . . 113.(3) ?
F12 C10 F11 . . 99.(3) ?
F13 C10 F11 . . 102.(2) ?
F12 C10 C1 . . 117.(2) ?
F13 C10 C1 . . 115.(2) ?
F11 C10 C1 . . 109.(2) ?
C16 C11 C12 . . 122.3(18) ?
C16 C11 N1 . . 120.6(16) ?
C12 C11 N1 . . 117.1(15) ?
C13 C12 C11 . . 118.2(18) ?
C13 C12 C17 . . 120.6(19) ?
C11 C12 C17 . . 121.2(19) ?
C14 C13 C12 . . 122.(2) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C15 . . 122.(2) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C14 C15 C16 . . 118.(2) ?
C14 C15 H15 . . 121.2 ?
C16 C15 H15 . . 121.2 ?
C11 C16 C15 . . 118.6(18) ?
C11 C16 Pd1 . . 123.1(14) ?
C15 C16 Pd1 . . 118.3(15) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O1 C20 N1 . . 122.4(15) ?
O1 C20 C21 . . 118.5(15) ?
N1 C20 C21 . . 119.0(15) ?
C22 C21 C26 . . 119.6(19) ?
C22 C21 C20 . . 121.6(18) ?
C26 C21 C20 . . 118.6(16) ?
C23 C22 C21 . . 117.2(19) ?
C23 C22 C27 . . 118.5(18) ?
C21 C22 C27 . . 124.2(18) ?
C24 C23 C22 . . 122.(2) ?
C24 C23 H23 . . 119.0 ?
C22 C23 H23 . . 119.0 ?
C25 C24 C23 . . 120.(2) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 122.(2) ?
C24 C25 H25 . . 118.9 ?
C26 C25 H25 . . 118.9 ?
C25 C26 C21 . . 119.(2) ?
C25 C26 H26 . . 120.4 ?
C21 C26 H26 . . 120.4 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O50 C50 C51 . 14_665 121.(2) ?
O50 C50 C51 . . 121.(2) ?
C51 C50 C51 14_665 . 119.(4) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C20 N1 C11 . . 126.6(15) ?
C20 N1 H1 . . 114.(10) ?
C11 N1 H1 . . 115.(10) ?
C20 O1 Pd1 . . 124.4(11) ?
C1 O1A Pd1 . . 124.4(12) ?
C1 O3 Pd1 14_665 . 126.9(13) ?
C16 Pd1 O1 . . 88.7(6) ?
C16 Pd1 O1A . . 93.3(7) ?
O1 Pd1 O1A . . 176.6(6) ?
C16 Pd1 O3 . . 176.3(6) ?
O1 Pd1 O3 . . 89.4(5) ?
O1A Pd1 O3 . . 88.4(5) ?
C16 Pd1 Pd1 . 14_665 108.0(5) ?
O1 Pd1 Pd1 . 14_665 101.2(3) ?
O1A Pd1 Pd1 . 14_665 80.9(4) ?
O3 Pd1 Pd1 . 14_665 75.5(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 C1 C10 F12 14_665 . . . -144.(3) ?
O1A C1 C10 F12 . . . . 36.(4) ?
O3 C1 C10 F13 14_665 . . . -8.(4) ?
O1A C1 C10 F13 . . . . 172.(2) ?
O3 C1 C10 F11 14_665 . . . 105.(3) ?
O1A C1 C10 F11 . . . . -75.(3) ?
C16 C11 C12 C13 . . . . -1.(3) ?
N1 C11 C12 C13 . . . . 177.0(17) ?
C16 C11 C12 C17 . . . . 176.7(19) ?
N1 C11 C12 C17 . . . . -5.(3) ?
C11 C12 C13 C14 . . . . -3.(3) ?
C17 C12 C13 C14 . . . . 180.(2) ?
C12 C13 C14 C15 . . . . 3.(4) ?
C13 C14 C15 C16 . . . . 1.(3) ?
C12 C11 C16 C15 . . . . 4.(3) ?
N1 C11 C16 C15 . . . . -173.6(16) ?
C12 C11 C16 Pd1 . . . . -175.6(14) ?
N1 C11 C16 Pd1 . . . . 6.(2) ?
C14 C15 C16 C11 . . . . -4.(2) ?
C14 C15 C16 Pd1 . . . . 175.9(14) ?
O1 C20 C21 C22 . . . . -31.(2) ?
N1 C20 C21 C22 . . . . 152.0(18) ?
O1 C20 C21 C26 . . . . 143.7(18) ?
N1 C20 C21 C26 . . . . -33.(3) ?
C26 C21 C22 C23 . . . . 4.(3) ?
C20 C21 C22 C23 . . . . 178.6(17) ?
C26 C21 C22 C27 . . . . -178.7(19) ?
C20 C21 C22 C27 . . . . -4.(3) ?
C21 C22 C23 C24 . . . . -4.(3) ?
C27 C22 C23 C24 . . . . 179.(3) ?
C22 C23 C24 C25 . . . . 4.(5) ?
C23 C24 C25 C26 . . . . -3.(5) ?
C24 C25 C26 C21 . . . . 4.(4) ?
C22 C21 C26 C25 . . . . -4.(3) ?
C20 C21 C26 C25 . . . . -179.(2) ?
O1 C20 N1 C11 . . . . -16.(3) ?
C21 C20 N1 C11 . . . . 160.6(17) ?
C16 C11 N1 C20 . . . . 24.(3) ?
C12 C11 N1 C20 . . . . -153.8(18) ?
N1 C20 O1 Pd1 . . . . -22.(2) ?
C21 C20 O1 Pd1 . . . . 161.8(11) ?
O3 C1 O1A Pd1 14_665 . . . -4.(3) ?
C10 C1 O1A Pd1 . . . . 176.0(16) ?


####################################################################### 
# 
# 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_45
_database_code_depnum_ccdc_archive 'CCDC 2044703'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_publcif_datablock.id            {7e0f0dde-aae1-4714-b776-11369507ee8f}

_chemical_name_systematic        ?
_chemical_name_common            MA15
_chemical_formula_moiety         'C17 H14 F3 N O4 Pd'
_chemical_formula_sum            'C17 H14 F3 N O4 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         459.69

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9754(8)
_cell_length_b                   13.1973(6)
_cell_length_c                   15.3039(11)
_cell_angle_alpha                90
_cell_angle_beta                 125.0080(10)
_cell_angle_gamma                90
_cell_volume                     3469.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    154
_cell_measurement_theta_min      5.1002
_cell_measurement_theta_max      25.4084
_cell_measurement_temperature    295.00(10)

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.058
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824

_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.745

_exptl_special_details           
;
;

_diffrn_ambient_temperature      295.00(10)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            48632
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_full        25.72
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             3279
_reflns_number_gt                2460
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0952
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         3279
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+3.3885P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00060(16)

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'
O O 0.0106 0.0060 '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'
Pd Pd -0.9988 1.0072 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C10 0.6987(2) 0.4153(4) 0.5549(4) 0.0934(17) Uani d . . . 1 . .
H H10A 0.730892 0.364076 0.606277 0.14 Uiso calc U . R 1 . .
H H10B 0.702896 0.476841 0.591279 0.14 Uiso calc U . R 1 . .
H H10C 0.715461 0.42726 0.509148 0.14 Uiso calc U . R 1 . .
C C11 0.47658(18) 0.4304(3) 0.3708(3) 0.0438(8) Uani d . . . 1 . .
C C12 0.4382(2) 0.3401(3) 0.3613(3) 0.0486(9) Uani d . . . 1 . .
H H12 0.466518 0.283651 0.401175 0.058 Uiso calc U . R 1 . .
C C13 0.3582(2) 0.3349(3) 0.2926(3) 0.0523(9) Uani d . . . 1 . .
C C14 0.3163(2) 0.4190(3) 0.2332(3) 0.0669(12) Uani d . . . 1 . .
H H14 0.262489 0.414662 0.185516 0.08 Uiso calc U . R 1 . .
C C15 0.3532(2) 0.5083(3) 0.2439(4) 0.0666(12) Uani d . . . 1 . .
H H15 0.324083 0.564543 0.204329 0.08 Uiso calc U . R 1 . .
C C16 0.43362(19) 0.5159(3) 0.3132(3) 0.0488(9) Uani d . . . 1 . .
C C17 0.3546(3) 0.1669(4) 0.3467(4) 0.0790(14) Uani d . . . 1 . .
H H17A 0.317563 0.114973 0.331821 0.119 Uiso calc U . R 1 . .
H H17B 0.380397 0.18899 0.419221 0.119 Uiso calc U . R 1 . .
H H17C 0.392317 0.14037 0.336094 0.119 Uiso calc U . R 1 . .
C C20 0.56112(19) 0.4498(3) 0.4368(3) 0.0488(9) Uani d . . . 1 . .
C C21 0.60475(19) 0.2734(3) 0.4813(3) 0.0516(9) Uani d . . . 1 . .
C C22 0.6063(2) 0.2213(4) 0.5603(3) 0.0632(11) Uani d . . . 1 . .
H H22 0.616635 0.254944 0.620539 0.076 Uiso calc U . R 1 . .
C C23 0.5925(3) 0.1188(4) 0.5489(5) 0.0808(15) Uani d . . . 1 . .
H H23 0.592016 0.083192 0.600963 0.097 Uiso calc U . R 1 . .
C C24 0.5796(3) 0.0692(4) 0.4628(5) 0.0894(16) Uani d . . . 1 . .
H H24 0.5695 1.2e-05 0.455336 0.107 Uiso calc U . R 1 . .
C C25 0.5814(3) 0.1207(4) 0.3869(5) 0.0919(17) Uani d . . . 1 . .
H H25 0.574383 0.085999 0.329025 0.11 Uiso calc U . R 1 . .
C C26 0.5936(3) 0.2238(4) 0.3957(4) 0.0717(12) Uani d . . . 1 . .
H H26 0.594292 0.259179 0.343642 0.086 Uiso calc U . R 1 . .
C C40 0.3914(2) 0.7720(3) 0.1627(3) 0.0510(9) Uani d . . . 1 . .
C C41 0.3256(3) 0.8508(3) 0.1162(4) 0.0674(12) Uani d . . . 1 . .
O O1 0.58231(13) 0.54143(19) 0.4432(2) 0.0563(7) Uani d . . . 1 . .
O O3 0.31554(14) 0.2498(2) 0.2772(2) 0.0703(8) Uani d . . . 1 . .
O O41 0.40201(15) 0.7275(2) 0.2413(2) 0.0629(7) Uani d . . . 1 . .
O O42 0.57543(15) 0.7631(2) 0.3822(2) 0.0597(7) Uani d . . . 1 . .
F F41 0.3493(2) 0.9293(2) 0.1809(3) 0.1132(11) Uani d . . . 1 . .
F F42 0.30512(19) 0.8883(2) 0.0250(3) 0.1037(10) Uani d . . . 1 . .
F F43 0.26368(17) 0.8155(3) 0.1053(3) 0.1223(13) Uani d . . . 1 . .
Pd Pd1 0.49581(2) 0.63621(2) 0.34122(2) 0.05007(15) Uani d . . . 1 . .
N N1 0.61716(16) 0.3810(2) 0.4905(3) 0.0580(9) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 N1 . 1.472(5) ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C11 C16 . 1.397(5) ?
C11 C12 . 1.399(5) ?
C11 C20 . 1.475(4) ?
C12 C13 . 1.378(5) ?
C12 H12 . 0.93 ?
C13 O3 . 1.370(4) ?
C13 C14 . 1.383(6) ?
C14 C15 . 1.368(6) ?
C14 H14 . 0.93 ?
C15 C16 . 1.389(5) ?
C15 H15 . 0.93 ?
C16 Pd1 . 1.940(4) ?
C17 O3 . 1.414(5) ?
C17 H17A . 0.96 ?
C17 H17B . 0.96 ?
C17 H17C . 0.96 ?
C20 O1 . 1.273(4) ?
C20 N1 . 1.331(4) ?
C21 C26 . 1.360(6) ?
C21 C22 . 1.374(6) ?
C21 N1 . 1.436(5) ?
C22 C23 . 1.373(6) ?
C22 H22 . 0.93 ?
C23 C24 . 1.353(7) ?
C23 H23 . 0.93 ?
C24 C25 . 1.365(8) ?
C24 H24 . 0.93 ?
C25 C26 . 1.377(7) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C40 O42 2_655 1.234(5) ?
C40 O41 . 1.238(5) ?
C40 C41 . 1.538(5) ?
C41 F43 . 1.297(5) ?
C41 F42 . 1.300(6) ?
C41 F41 . 1.318(5) ?
O1 Pd1 . 2.011(2) ?
O41 Pd1 . 2.051(3) ?
O42 Pd1 . 2.188(3) ?
Pd1 Pd1 2_655 2.8963(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 119.9(3) ?
C16 C11 C20 . . 112.3(3) ?
C12 C11 C20 . . 127.8(3) ?
C13 C12 C11 . . 119.9(3) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
O3 C13 C12 . . 124.1(4) ?
O3 C13 C14 . . 116.0(3) ?
C12 C13 C14 . . 119.9(4) ?
C15 C14 C13 . . 120.7(4) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C15 C16 . . 120.6(4) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C15 C16 C11 . . 119.0(3) ?
C15 C16 Pd1 . . 126.6(3) ?
C11 C16 Pd1 . . 114.4(2) ?
O3 C17 H17A . . 109.5 ?
O3 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O3 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O1 C20 N1 . . 117.1(3) ?
O1 C20 C11 . . 116.6(3) ?
N1 C20 C11 . . 126.4(3) ?
C26 C21 C22 . . 120.8(4) ?
C26 C21 N1 . . 119.4(4) ?
C22 C21 N1 . . 119.8(4) ?
C23 C22 C21 . . 119.0(5) ?
C23 C22 H22 . . 120.5 ?
C21 C22 H22 . . 120.5 ?
C24 C23 C22 . . 120.7(5) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 120.1(5) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.2(5) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C21 C26 C25 . . 119.3(5) ?
C21 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
O42 C40 O41 2_655 . 130.6(4) ?
O42 C40 C41 2_655 . 116.7(4) ?
O41 C40 C41 . . 112.6(4) ?
F43 C41 F42 . . 108.0(4) ?
F43 C41 F41 . . 107.3(4) ?
F42 C41 F41 . . 104.9(4) ?
F43 C41 C40 . . 112.5(3) ?
F42 C41 C40 . . 114.2(4) ?
F41 C41 C40 . . 109.4(4) ?
C20 O1 Pd1 . . 114.3(2) ?
C13 O3 C17 . . 117.8(3) ?
C40 O41 Pd1 . . 124.4(2) ?
C40 O42 Pd1 2_655 . 119.7(2) ?
C16 Pd1 O1 . . 81.69(12) ?
C16 Pd1 O41 . . 94.58(13) ?
O1 Pd1 O41 . . 175.09(10) ?
C16 Pd1 O42 . . 174.71(13) ?
O1 Pd1 O42 . . 93.05(10) ?
O41 Pd1 O42 . . 90.70(11) ?
C16 Pd1 Pd1 . 2_655 101.08(11) ?
O1 Pd1 Pd1 . 2_655 102.78(8) ?
O41 Pd1 Pd1 . 2_655 81.02(8) ?
O42 Pd1 Pd1 . 2_655 79.52(7) ?
C20 N1 C21 . . 124.6(3) ?
C20 N1 C10 . . 118.6(3) ?
C21 N1 C10 . . 116.4(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 C11 C12 C13 . . . . 2.0(6) ?
C20 C11 C12 C13 . . . . -177.9(4) ?
C11 C12 C13 O3 . . . . 179.4(4) ?
C11 C12 C13 C14 . . . . 0.2(6) ?
O3 C13 C14 C15 . . . . 178.9(4) ?
C12 C13 C14 C15 . . . . -1.8(7) ?
C13 C14 C15 C16 . . . . 1.2(7) ?
C14 C15 C16 C11 . . . . 1.0(7) ?
C14 C15 C16 Pd1 . . . . -178.7(3) ?
C12 C11 C16 C15 . . . . -2.6(6) ?
C20 C11 C16 C15 . . . . 177.4(4) ?
C12 C11 C16 Pd1 . . . . 177.1(3) ?
C20 C11 C16 Pd1 . . . . -2.9(4) ?
C16 C11 C20 O1 . . . . 8.7(5) ?
C12 C11 C20 O1 . . . . -171.4(4) ?
C16 C11 C20 N1 . . . . -171.7(4) ?
C12 C11 C20 N1 . . . . 8.3(6) ?
C26 C21 C22 C23 . . . . -3.3(6) ?
N1 C21 C22 C23 . . . . 178.5(3) ?
C21 C22 C23 C24 . . . . 1.8(7) ?
C22 C23 C24 C25 . . . . 1.0(8) ?
C23 C24 C25 C26 . . . . -2.3(8) ?
C22 C21 C26 C25 . . . . 2.1(6) ?
N1 C21 C26 C25 . . . . -179.7(4) ?
C24 C25 C26 C21 . . . . 0.8(8) ?
O42 C40 C41 F43 2_655 . . . 133.3(4) ?
O41 C40 C41 F43 . . . . -46.8(6) ?
O42 C40 C41 F42 2_655 . . . 9.7(6) ?
O41 C40 C41 F42 . . . . -170.4(4) ?
O42 C40 C41 F41 2_655 . . . -107.6(5) ?
O41 C40 C41 F41 . . . . 72.3(5) ?
N1 C20 O1 Pd1 . . . . 170.3(3) ?
C11 C20 O1 Pd1 . . . . -10.0(4) ?
C12 C13 O3 C17 . . . . 9.4(6) ?
C14 C13 O3 C17 . . . . -171.4(4) ?
O42 C40 O41 Pd1 2_655 . . . 11.2(6) ?
C41 C40 O41 Pd1 . . . . -168.6(3) ?
O1 C20 N1 C21 . . . . -171.3(4) ?
C11 C20 N1 C21 . . . . 9.0(6) ?
O1 C20 N1 C10 . . . . 1.5(6) ?
C11 C20 N1 C10 . . . . -178.2(4) ?
C26 C21 N1 C20 . . . . 78.1(5) ?
C22 C21 N1 C20 . . . . -103.7(5) ?
C26 C21 N1 C10 . . . . -94.8(5) ?
C22 C21 N1 C10 . . . . 83.4(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10A O3 8_556 0.96 2.63 3.572(6) 166.6 ?
C22 H22 O41 5_666 0.93 2.37 3.212(5) 150.1 ?



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
l



_publcif_funding_html            
;
;
