# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mj20146_0m
_database_code_depnum_ccdc_archive 'CCDC 2097194'
loop_
_audit_author_name
_audit_author_address
'Dr. Xuebing Leng' 'Shanghai Institute of Organic Chemistry'
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H53 F6 O3 P Pd'
_chemical_formula_sum            'C39 H53 F6 O3 P Pd'
_chemical_formula_weight         821.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0665 3.1312 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1827(4)
_cell_length_b                   12.7262(4)
_cell_length_c                   13.4392(4)
_cell_angle_alpha                87.361(2)
_cell_angle_beta                 71.886(2)
_cell_angle_gamma                80.533(2)
_cell_volume                     1953.34(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    170.05
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      3.36
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.6799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.996
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      170.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6783
_reflns_number_total             7426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7426
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.4959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C8 \\sim F4A-C8
 with sigma of 0.02
 F6-C8 \\sim F6A-C8
 with sigma of 0.02
 F5-C8 \\sim F5A-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8 \\sim F5A \\sim F4 \\sim F4A \\sim F6 \\sim F6A \\sim F5: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C20(H20)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.70126(2) 0.65296(2) 0.72184(2) 0.02678(8) Uani 1 1 d . . . . .
P1 P 0.77623(6) 0.80358(5) 0.73478(5) 0.02800(15) Uani 1 1 d . . . . .
F4 F 0.9834(4) 0.2237(3) 0.9249(3) 0.0925(15) Uani 0.805(6) 1 d D U P A 1
F5 F 1.0353(4) 0.1794(2) 0.7664(4) 0.0889(15) Uani 0.805(6) 1 d D U P A 1
F6 F 1.1362(3) 0.2673(3) 0.8210(5) 0.0889(16) Uani 0.805(6) 1 d D U P A 1
F28 F 0.6095(2) 0.4281(2) 0.5701(2) 0.0867(8) Uani 1 1 d . . . . .
F29 F 0.7579(2) 0.36661(15) 0.62030(19) 0.0661(6) Uani 1 1 d . . . . .
F30 F 0.7618(2) 0.50610(17) 0.52701(16) 0.0642(6) Uani 1 1 d . . . . .
O1 O 0.64339(17) 0.51466(15) 0.69249(16) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.7681(2) 1.04603(16) 0.72733(19) 0.0476(5) Uani 1 1 d . . . . .
O3 O 0.34100(18) 0.92755(16) 0.77518(17) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.8275(2) 0.5443(2) 0.7512(2) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.5166(2) 0.7723(2) 0.7459(2) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.9238(2) 0.4903(2) 0.6759(2) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.945044 0.516019 0.606062 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9890(2) 0.3994(2) 0.7014(2) 0.0378(7) Uani 1 1 d . . . . .
H4 H 1.054564 0.363407 0.649064 0.045 Uiso 1 1 calc R U . . .
C5 C 0.9596(2) 0.3605(2) 0.8024(2) 0.0351(6) Uani 1 1 d . . . . .
C6 C 0.8649(3) 0.4136(2) 0.8785(3) 0.0392(7) Uani 1 1 d . . . . .
H6 H 0.844694 0.388168 0.948367 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7993(3) 0.5047(2) 0.8523(2) 0.0376(7) Uani 1 1 d . . . . .
H7 H 0.733666 0.540339 0.904844 0.045 Uiso 1 1 calc R U . . .
C8 C 1.0291(3) 0.2610(3) 0.8268(3) 0.0475(8) Uani 1 1 d D U . . .
C9 C 0.4596(2) 0.7174(2) 0.8378(2) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.4054(2) 0.6331(2) 0.8274(2) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.370193 0.594917 0.888214 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4004(2) 0.6021(2) 0.7308(2) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.4518(2) 0.6583(2) 0.6430(2) 0.0320(6) Uani 1 1 d . . . . .
H12 H 0.448560 0.638074 0.576981 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5084(2) 0.7436(2) 0.6480(2) 0.0290(6) Uani 1 1 d . . . . .
C14 C 0.5474(3) 0.8094(2) 0.5496(2) 0.0349(6) Uani 1 1 d . . . . .
H14 H 0.589491 0.864802 0.564769 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4413(3) 0.8663(3) 0.5195(3) 0.0510(8) Uani 1 1 d . . . . .
H15A H 0.399296 0.813257 0.503272 0.076 Uiso 1 1 calc R U . . .
H15B H 0.467696 0.910787 0.457932 0.076 Uiso 1 1 calc R U . . .
H15C H 0.388999 0.911109 0.578021 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6312(3) 0.7411(3) 0.4574(2) 0.0463(8) Uani 1 1 d . . . . .
H16A H 0.696049 0.701138 0.478693 0.070 Uiso 1 1 calc R U . . .
H16B H 0.661914 0.787401 0.398438 0.070 Uiso 1 1 calc R U . . .
H16C H 0.589073 0.691297 0.436286 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3372(3) 0.5120(2) 0.7216(3) 0.0391(7) Uani 1 1 d . . . . .
H17 H 0.365081 0.489312 0.646452 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2070(3) 0.5523(4) 0.7495(4) 0.0758(13) Uani 1 1 d . . . . .
H18A H 0.176926 0.575949 0.822690 0.114 Uiso 1 1 calc R U . . .
H18B H 0.166747 0.494777 0.739687 0.114 Uiso 1 1 calc R U . . .
H18C H 0.193258 0.612128 0.704000 0.114 Uiso 1 1 calc R U . . .
C19 C 0.3639(4) 0.4148(3) 0.7859(3) 0.0574(10) Uani 1 1 d . . . . .
H19A H 0.448754 0.393035 0.767706 0.086 Uiso 1 1 calc R U . . .
H19B H 0.328339 0.356210 0.770695 0.086 Uiso 1 1 calc R U . . .
H19C H 0.331700 0.432696 0.860597 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4494(3) 0.7548(2) 0.9466(2) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.509323 0.802174 0.939013 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3290(3) 0.8200(3) 0.9979(3) 0.0513(9) Uani 1 1 d . . . . .
H21A H 0.316800 0.882263 0.954678 0.077 Uiso 1 1 calc R U . . .
H21B H 0.324686 0.843600 1.067608 0.077 Uiso 1 1 calc R U . . .
H21C H 0.268369 0.775884 1.004340 0.077 Uiso 1 1 calc R U . . .
C22 C 0.4723(3) 0.6631(2) 1.0188(2) 0.0388(7) Uani 1 1 d . . . . .
H22A H 0.406150 0.623522 1.038854 0.058 Uiso 1 1 calc R U . . .
H22B H 0.481446 0.691657 1.081706 0.058 Uiso 1 1 calc R U . . .
H22C H 0.543860 0.615206 0.982075 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5411(2) 0.8833(2) 0.7569(2) 0.0280(6) Uani 1 1 d . . . . .
C24 C 0.4424(3) 0.9633(2) 0.7703(2) 0.0341(6) Uani 1 1 d . . . . .
C25 C 0.4523(3) 1.0701(2) 0.7755(2) 0.0406(7) Uani 1 1 d . . . . .
H25 H 0.384995 1.123316 0.788251 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5602(3) 1.0980(2) 0.7622(2) 0.0423(7) Uani 1 1 d . . . . .
H26 H 0.567490 1.171075 0.763461 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6581(3) 1.0213(2) 0.7471(2) 0.0371(7) Uani 1 1 d . . . . .
C28 C 0.6499(2) 0.9112(2) 0.7487(2) 0.0297(6) Uani 1 1 d . . . . .
C29 C 0.7843(4) 1.1533(2) 0.6966(3) 0.0556(10) Uani 1 1 d . . . . .
H29A H 0.756428 1.172267 0.636105 0.083 Uiso 1 1 calc R U . . .
H29B H 0.867557 1.158819 0.677732 0.083 Uiso 1 1 calc R U . . .
H29C H 0.739977 1.201931 0.754850 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2389(3) 1.0050(3) 0.7852(3) 0.0567(9) Uani 1 1 d . . . . .
H30A H 0.220610 1.046364 0.849612 0.085 Uiso 1 1 calc R U . . .
H30B H 0.172919 0.968908 0.787875 0.085 Uiso 1 1 calc R U . . .
H30C H 0.253185 1.052870 0.724823 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8291(3) 0.8108(2) 0.8528(2) 0.0341(6) Uani 1 1 d . . . . .
C32 C 0.9415(3) 0.7293(2) 0.8378(3) 0.0409(7) Uani 1 1 d . . . . .
H32A H 0.928508 0.659776 0.819413 0.061 Uiso 1 1 calc R U . . .
H32B H 0.962047 0.723288 0.903036 0.061 Uiso 1 1 calc R U . . .
H32C H 1.005449 0.753070 0.781549 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8537(3) 0.9193(3) 0.8783(3) 0.0473(8) Uani 1 1 d . . . . .
H33A H 0.914492 0.942806 0.818742 0.071 Uiso 1 1 calc R U . . .
H33B H 0.880374 0.912732 0.940313 0.071 Uiso 1 1 calc R U . . .
H33C H 0.781986 0.971608 0.892087 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7330(3) 0.7796(3) 0.9482(2) 0.0413(7) Uani 1 1 d . . . . .
H34A H 0.664824 0.836158 0.963629 0.062 Uiso 1 1 calc R U . . .
H34B H 0.762230 0.769596 1.008677 0.062 Uiso 1 1 calc R U . . .
H34C H 0.710314 0.713047 0.933249 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8956(3) 0.8282(2) 0.6084(2) 0.0393(7) Uani 1 1 d . . . . .
C36 C 0.9882(3) 0.8927(3) 0.6175(3) 0.0517(8) Uani 1 1 d . . . . .
H36A H 0.949794 0.962972 0.647674 0.078 Uiso 1 1 calc R U . . .
H36B H 1.043054 0.901325 0.547885 0.078 Uiso 1 1 calc R U . . .
H36C H 1.030908 0.854944 0.662877 0.078 Uiso 1 1 calc R U . . .
C37 C 0.8359(3) 0.8840(3) 0.5307(3) 0.0475(8) Uani 1 1 d . . . . .
H37A H 0.776943 0.843244 0.523979 0.071 Uiso 1 1 calc R U . . .
H37B H 0.894570 0.888444 0.462202 0.071 Uiso 1 1 calc R U . . .
H37C H 0.798100 0.955981 0.556231 0.071 Uiso 1 1 calc R U . . .
C38 C 0.9605(3) 0.7193(3) 0.5624(3) 0.0465(8) Uani 1 1 d . . . . .
H38A H 0.997243 0.681084 0.611766 0.070 Uiso 1 1 calc R U . . .
H38B H 1.020829 0.729082 0.496191 0.070 Uiso 1 1 calc R U . . .
H38C H 0.904994 0.677902 0.549710 0.070 Uiso 1 1 calc R U . . .
C39 C 0.6886(3) 0.4598(2) 0.6103(3) 0.0435(7) Uani 1 1 d . . . . .
F5A F 0.9723(12) 0.1902(10) 0.859(2) 0.077(4) Uani 0.195(6) 1 d D U P A 2
F6A F 1.1243(14) 0.2329(14) 0.7467(11) 0.088(5) Uani 0.195(6) 1 d D U P A 2
F4A F 1.0737(18) 0.2828(12) 0.8973(15) 0.083(4) Uani 0.195(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2899(7) . ?
Pd1 O1 2.0965(19) . ?
Pd1 C1 2.015(3) . ?
Pd1 C2 2.438(2) . ?
P1 C28 1.852(3) . ?
P1 C31 1.899(3) . ?
P1 C35 1.913(3) . ?
F4 C8 1.358(5) . ?
F5 C8 1.326(4) . ?
F6 C8 1.298(4) . ?
F28 C39 1.362(4) . ?
F29 C39 1.365(4) . ?
F30 C39 1.374(4) . ?
O1 C39 1.256(4) . ?
O2 C27 1.370(4) . ?
O2 C29 1.435(4) . ?
O3 C24 1.367(4) . ?
O3 C30 1.429(3) . ?
C1 C3 1.390(4) . ?
C1 C7 1.387(4) . ?
C2 C9 1.429(4) . ?
C2 C13 1.418(4) . ?
C2 C23 1.513(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 C6 1.381(4) . ?
C5 C8 1.487(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 H7 0.9500 . ?
C8 F5A 1.207(11) . ?
C8 F6A 1.324(11) . ?
C8 F4A 1.290(12) . ?
C9 C10 1.383(4) . ?
C9 C20 1.521(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C12 1.381(4) . ?
C11 C17 1.512(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 C14 1.521(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.532(4) . ?
C14 C16 1.533(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.516(5) . ?
C17 C19 1.525(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.529(4) . ?
C20 C22 1.529(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(4) . ?
C23 C28 1.398(4) . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 C28 1.420(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.540(4) . ?
C31 C33 1.535(4) . ?
C31 C34 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(4) . ?
C35 C37 1.536(5) . ?
C35 C38 1.532(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 C2 85.45(6) . . ?
O1 Pd1 P1 173.69(6) . . ?
O1 Pd1 C2 96.61(8) . . ?
C1 Pd1 P1 98.47(8) . . ?
C1 Pd1 O1 81.48(9) . . ?
C1 Pd1 C2 161.27(10) . . ?
C28 P1 Pd1 103.20(9) . . ?
C28 P1 C31 107.68(12) . . ?
C28 P1 C35 107.83(13) . . ?
C31 P1 Pd1 115.67(9) . . ?
C31 P1 C35 110.61(14) . . ?
C35 P1 Pd1 111.26(10) . . ?
C39 O1 Pd1 124.0(2) . . ?
C27 O2 C29 117.4(3) . . ?
C24 O3 C30 117.9(2) . . ?
C3 C1 Pd1 125.5(2) . . ?
C7 C1 Pd1 114.7(2) . . ?
C7 C1 C3 118.0(3) . . ?
C9 C2 Pd1 92.08(15) . . ?
C9 C2 C23 119.0(2) . . ?
C13 C2 Pd1 92.77(16) . . ?
C13 C2 C9 118.9(2) . . ?
C13 C2 C23 117.7(2) . . ?
C23 C2 Pd1 106.21(16) . . ?
C1 C3 H3 119.6 . . ?
C4 C3 C1 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 119.4(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 121.1(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C1 C7 C6 121.4(3) . . ?
C1 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
F4 C8 C5 113.9(3) . . ?
F5 C8 F4 103.0(4) . . ?
F5 C8 C5 113.3(3) . . ?
F6 C8 F4 103.8(4) . . ?
F6 C8 F5 106.0(4) . . ?
F6 C8 C5 115.6(3) . . ?
F5A C8 C5 113.5(6) . . ?
F5A C8 F6A 113.9(13) . . ?
F5A C8 F4A 108.7(13) . . ?
F6A C8 C5 110.3(6) . . ?
F4A C8 C5 108.2(6) . . ?
F4A C8 F6A 101.4(13) . . ?
C2 C9 C20 121.5(2) . . ?
C10 C9 C2 118.9(2) . . ?
C10 C9 C20 119.4(2) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 121.6(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C17 120.2(3) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.3(3) . . ?
C13 C12 H12 118.9 . . ?
C2 C13 C14 122.6(2) . . ?
C12 C13 C2 119.2(2) . . ?
C12 C13 C14 117.8(2) . . ?
C13 C14 H14 108.1 . . ?
C13 C14 C15 110.5(3) . . ?
C13 C14 C16 111.9(2) . . ?
C15 C14 H14 108.1 . . ?
C15 C14 C16 109.8(3) . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.3 . . ?
C11 C17 C18 109.6(3) . . ?
C11 C17 C19 112.9(2) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 112.0(3) . . ?
C19 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 H20 107.8 . . ?
C9 C20 C21 110.9(2) . . ?
C9 C20 C22 113.0(2) . . ?
C21 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C22 C20 C21 109.3(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C2 113.6(2) . . ?
C28 C23 C2 126.3(2) . . ?
C28 C23 C24 120.0(2) . . ?
O3 C24 C23 115.3(2) . . ?
O3 C24 C25 124.3(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
O2 C27 C26 122.5(3) . . ?
O2 C27 C28 116.3(3) . . ?
C26 C27 C28 121.2(3) . . ?
C23 C28 P1 118.61(19) . . ?
C23 C28 C27 117.7(3) . . ?
C27 C28 P1 123.6(2) . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 108.7(2) . . ?
C33 C31 P1 117.2(2) . . ?
C33 C31 C32 108.0(2) . . ?
C34 C31 P1 106.7(2) . . ?
C34 C31 C32 109.2(2) . . ?
C34 C31 C33 106.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 117.2(2) . . ?
C37 C35 P1 108.1(2) . . ?
C37 C35 C36 108.8(3) . . ?
C38 C35 P1 107.4(2) . . ?
C38 C35 C36 107.0(3) . . ?
C38 C35 C37 108.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F28 C39 F29 103.4(3) . . ?
F28 C39 F30 104.1(3) . . ?
F29 C39 F30 101.7(3) . . ?
O1 C39 F28 114.0(3) . . ?
O1 C39 F29 115.2(3) . . ?
O1 C39 F30 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C28 C23 4.9(2) . . . . ?
Pd1 P1 C28 C27 -172.4(2) . . . . ?
Pd1 P1 C31 C32 70.7(2) . . . . ?
Pd1 P1 C31 C33 -166.5(2) . . . . ?
Pd1 P1 C31 C34 -47.0(2) . . . . ?
Pd1 O1 C39 F28 -136.4(2) . . . . ?
Pd1 O1 C39 F29 104.2(3) . . . . ?
Pd1 O1 C39 F30 -14.9(4) . . . . ?
Pd1 C1 C3 C4 -163.6(2) . . . . ?
Pd1 C1 C7 C6 165.7(2) . . . . ?
Pd1 C2 C9 C10 -89.8(2) . . . . ?
Pd1 C2 C9 C20 94.9(2) . . . . ?
Pd1 C2 C13 C12 89.7(2) . . . . ?
Pd1 C2 C13 C14 -97.0(2) . . . . ?
Pd1 C2 C23 C24 179.26(18) . . . . ?
Pd1 C2 C23 C28 3.3(3) . . . . ?
O2 C27 C28 P1 4.3(4) . . . . ?
O2 C27 C28 C23 -173.0(2) . . . . ?
O3 C24 C25 C26 -175.3(3) . . . . ?
C1 C3 C4 C5 0.0(4) . . . . ?
C2 C9 C10 C11 -2.4(4) . . . . ?
C2 C9 C20 C21 98.9(3) . . . . ?
C2 C9 C20 C22 -138.1(3) . . . . ?
C2 C13 C14 C15 -108.9(3) . . . . ?
C2 C13 C14 C16 128.3(3) . . . . ?
C2 C23 C24 O3 2.4(3) . . . . ?
C2 C23 C24 C25 -176.3(2) . . . . ?
C2 C23 C28 P1 -5.9(4) . . . . ?
C2 C23 C28 C27 171.5(2) . . . . ?
C3 C1 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C8 178.2(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C4 C5 C8 F4 -172.3(4) . . . . ?
C4 C5 C8 F5 -55.1(5) . . . . ?
C4 C5 C8 F6 67.5(5) . . . . ?
C4 C5 C8 F5A -119.1(14) . . . . ?
C4 C5 C8 F6A 10.0(13) . . . . ?
C4 C5 C8 F4A 120.1(12) . . . . ?
C5 C6 C7 C1 -0.7(5) . . . . ?
C6 C5 C8 F4 6.5(5) . . . . ?
C6 C5 C8 F5 123.7(4) . . . . ?
C6 C5 C8 F6 -113.7(5) . . . . ?
C6 C5 C8 F5A 59.6(14) . . . . ?
C6 C5 C8 F6A -171.2(13) . . . . ?
C6 C5 C8 F4A -61.1(12) . . . . ?
C7 C1 C3 C4 0.2(4) . . . . ?
C8 C5 C6 C7 -177.8(3) . . . . ?
C9 C2 C13 C12 -4.2(4) . . . . ?
C9 C2 C13 C14 169.1(2) . . . . ?
C9 C2 C23 C24 -79.0(3) . . . . ?
C9 C2 C23 C28 105.1(3) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C17 -177.9(2) . . . . ?
C10 C9 C20 C21 -76.4(3) . . . . ?
C10 C9 C20 C22 46.7(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C17 C18 80.8(4) . . . . ?
C10 C11 C17 C19 -44.8(4) . . . . ?
C11 C12 C13 C2 1.8(4) . . . . ?
C11 C12 C13 C14 -171.8(2) . . . . ?
C12 C11 C17 C18 -97.1(4) . . . . ?
C12 C11 C17 C19 137.3(3) . . . . ?
C12 C13 C14 C15 64.5(3) . . . . ?
C12 C13 C14 C16 -58.3(3) . . . . ?
C13 C2 C9 C10 4.5(3) . . . . ?
C13 C2 C9 C20 -170.8(2) . . . . ?
C13 C2 C23 C24 77.2(3) . . . . ?
C13 C2 C23 C28 -98.7(3) . . . . ?
C17 C11 C12 C13 178.3(2) . . . . ?
C20 C9 C10 C11 172.9(2) . . . . ?
C23 C2 C9 C10 160.4(2) . . . . ?
C23 C2 C9 C20 -14.9(3) . . . . ?
C23 C2 C13 C12 -160.4(2) . . . . ?
C23 C2 C13 C14 12.9(4) . . . . ?
C23 C24 C25 C26 3.3(4) . . . . ?
C24 C23 C28 P1 178.4(2) . . . . ?
C24 C23 C28 C27 -4.2(4) . . . . ?
C24 C25 C26 C27 -2.1(5) . . . . ?
C25 C26 C27 O2 176.0(3) . . . . ?
C25 C26 C27 C28 -2.3(4) . . . . ?
C26 C27 C28 P1 -177.2(2) . . . . ?
C26 C27 C28 C23 5.5(4) . . . . ?
C28 P1 C31 C32 -174.5(2) . . . . ?
C28 P1 C31 C33 -51.7(3) . . . . ?
C28 P1 C31 C34 67.8(2) . . . . ?
C28 C23 C24 O3 178.6(2) . . . . ?
C28 C23 C24 C25 -0.1(4) . . . . ?
C29 O2 C27 C26 -15.3(4) . . . . ?
C29 O2 C27 C28 163.1(3) . . . . ?
C30 O3 C24 C23 -178.0(3) . . . . ?
C30 O3 C24 C25 0.7(4) . . . . ?
C31 P1 C28 C23 -117.9(2) . . . . ?
C31 P1 C28 C27 64.8(3) . . . . ?
C35 P1 C28 C23 122.7(2) . . . . ?
C35 P1 C28 C27 -54.6(3) . . . . ?
C35 P1 C31 C32 -56.9(2) . . . . ?
C35 P1 C31 C33 65.9(3) . . . . ?
C35 P1 C31 C34 -174.65(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj20037_0m
_database_code_depnum_ccdc_archive 'CCDC 2097195'
loop_
_audit_author_name
_audit_author_address
'Dr. Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 F6 N2 O Pd'
_chemical_formula_sum            'C20 H18 F6 N2 O Pd'
_chemical_formula_weight         522.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0665 3.1312 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1935(5)
_cell_length_b                   11.4522(5)
_cell_length_c                   14.0786(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.432(3)
_cell_angle_gamma                90
_cell_volume                     2050.51(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5839
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      53.69
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1691 before and 0.0986 after correction. The Ratio of minimum to maximum transmission is 0.6079. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20044
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.995
_diffrn_reflns_theta_min         3.551
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2481
_reflns_number_total             3867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1201P)²+8.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
O1 \\sim C2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C20 \\sim F4 \\sim F6 \\sim F5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36352(5) 0.70711(6) 0.53974(5) 0.0353(3) Uani 1 1 d . . . . .
F1 F 0.4993(11) 0.5916(11) 0.4113(7) 0.169(6) Uani 1 1 d . . . . .
F2 F 0.5541(7) 0.7646(14) 0.4132(7) 0.144(5) Uani 1 1 d . . . . .
F3 F 0.4635(7) 0.6943(8) 0.2797(5) 0.090(3) Uani 1 1 d . . . . .
F4 F 0.2930(11) 0.4943(10) 0.9738(6) 0.160(5) Uani 1 1 d . U . . .
F5 F 0.4072(8) 0.6195(11) 1.0283(5) 0.121(3) Uani 1 1 d . U . . .
F6 F 0.2571(9) 0.6643(12) 0.9948(7) 0.134(4) Uani 1 1 d . U . . .
O1 O 0.3864(5) 0.7357(6) 0.3968(5) 0.0400(15) Uani 1 1 d . U . . .
N1 N 0.2274(6) 0.6220(8) 0.4759(5) 0.0381(19) Uani 1 1 d . . . . .
N2 N 0.4961(6) 0.7956(7) 0.6059(5) 0.0338(18) Uani 1 1 d . . . . .
C1 C 0.3445(7) 0.6777(8) 0.6718(7) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4679(10) 0.6987(11) 0.3773(8) 0.053(2) Uani 1 1 d . U . . .
C3 C 0.2201(8) 0.5049(10) 0.4722(8) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.280601 0.459925 0.502593 0.057 Uiso 1 1 calc R . . . .
C4 C 0.1289(9) 0.4478(12) 0.4264(9) 0.061(3) Uani 1 1 d . . . . .
H4 H 0.126962 0.364864 0.426034 0.073 Uiso 1 1 calc R . . . .
C5 C 0.0392(8) 0.5107(12) 0.3804(7) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.0487(8) 0.6310(12) 0.3851(8) 0.054(3) Uani 1 1 d . . . . .
H6 H -0.010374 0.678058 0.354846 0.065 Uiso 1 1 calc R . . . .
C7 C 0.1405(7) 0.6831(10) 0.4320(8) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.143652 0.765974 0.433910 0.056 Uiso 1 1 calc R . . . .
C8 C -0.0616(9) 0.4494(13) 0.3302(9) 0.068(4) Uani 1 1 d . . . . .
H8A H -0.092032 0.414676 0.379937 0.103 Uiso 1 1 calc GR . . . .
H8B H -0.047143 0.387843 0.287206 0.103 Uiso 1 1 calc GR . . . .
H8C H -0.111208 0.505717 0.290677 0.103 Uiso 1 1 calc GR . . . .
C9 C 0.5881(8) 0.7437(10) 0.6457(8) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.590835 0.660776 0.647742 0.052 Uiso 1 1 calc R . . . .
C10 C 0.6782(8) 0.8047(10) 0.6834(8) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.741810 0.764090 0.711923 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6781(9) 0.9243(12) 0.6806(7) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.5844(10) 0.9789(10) 0.6397(8) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.580918 1.061750 0.636160 0.068 Uiso 1 1 calc R . . . .
C13 C 0.4947(9) 0.9128(10) 0.6034(7) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.429952 0.951592 0.575666 0.058 Uiso 1 1 calc R . . . .
C14 C 0.7769(10) 0.9965(13) 0.7182(9) 0.078(4) Uani 1 1 d . . . . .
H14A H 0.796276 0.997869 0.790442 0.118 Uiso 1 1 calc GR . . . .
H14B H 0.764154 1.076408 0.693003 0.118 Uiso 1 1 calc GR . . . .
H14C H 0.834330 0.961869 0.695615 0.118 Uiso 1 1 calc GR . . . .
C15 C 0.2816(7) 0.7427(10) 0.7152(7) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.241935 0.805448 0.679571 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2746(8) 0.7190(10) 0.8097(7) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.233595 0.768018 0.839336 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3268(8) 0.6246(11) 0.8609(7) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.3860(8) 0.5554(11) 0.8170(8) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.421796 0.489708 0.851537 0.064 Uiso 1 1 calc R . . . .
C19 C 0.3947(8) 0.5796(10) 0.7226(7) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.434654 0.529522 0.692681 0.059 Uiso 1 1 calc R . . . .
C20 C 0.3229(14) 0.5960(17) 0.9600(10) 0.096(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 2.139(7) . ?
Pd1 N1 2.031(8) . ?
Pd1 N2 2.022(8) . ?
Pd1 C1 1.970(9) . ?
F1 C2 1.340(15) . ?
F2 C2 1.347(15) . ?
F3 C2 1.362(13) . ?
F4 C20 1.261(18) . ?
F5 C20 1.290(17) . ?
F6 C20 1.35(2) . ?
O1 C2 1.251(14) . ?
N1 C3 1.345(13) . ?
N1 C7 1.345(12) . ?
N2 C9 1.334(12) . ?
N2 C13 1.343(13) . ?
C1 C15 1.374(14) . ?
C1 C19 1.401(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(16) . ?
C5 C6 1.384(17) . ?
C5 C8 1.504(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.353(14) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.359(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(16) . ?
C11 C12 1.369(16) . ?
C11 C14 1.515(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(15) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(15) . ?
C17 C18 1.371(15) . ?
C17 C20 1.447(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(14) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 89.2(3) . . ?
N2 Pd1 O1 92.0(3) . . ?
N2 Pd1 N1 177.9(3) . . ?
C1 Pd1 O1 178.7(3) . . ?
C1 Pd1 N1 90.9(3) . . ?
C1 Pd1 N2 87.9(3) . . ?
C2 O1 Pd1 119.9(7) . . ?
C3 N1 Pd1 122.8(7) . . ?
C3 N1 C7 117.3(9) . . ?
C7 N1 Pd1 119.9(7) . . ?
C9 N2 Pd1 123.3(7) . . ?
C9 N2 C13 117.5(9) . . ?
C13 N2 Pd1 119.0(7) . . ?
C15 C1 Pd1 124.9(7) . . ?
C15 C1 C19 117.8(9) . . ?
C19 C1 Pd1 117.3(7) . . ?
F1 C2 F2 103.2(11) . . ?
F1 C2 F3 104.6(10) . . ?
F2 C2 F3 101.8(10) . . ?
O1 C2 F1 115.8(12) . . ?
O1 C2 F2 114.6(11) . . ?
O1 C2 F3 115.2(10) . . ?
N1 C3 H3 118.7 . . ?
N1 C3 C4 122.6(10) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(12) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.9(12) . . ?
C6 C5 C4 116.0(10) . . ?
C6 C5 C8 123.0(12) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(11) . . ?
C7 C6 H6 119.3 . . ?
N1 C7 C6 122.5(11) . . ?
N1 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 118.7 . . ?
N2 C9 C10 122.6(11) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(11) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C14 122.7(12) . . ?
C12 C11 C10 117.6(10) . . ?
C12 C11 C14 119.7(12) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(11) . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 122.3(10) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15 119.2 . . ?
C1 C15 C16 121.6(10) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C20 122.7(12) . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 C20 118.4(12) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(11) . . ?
C19 C18 H18 119.4 . . ?
C1 C19 H19 120.0 . . ?
C18 C19 C1 120.0(10) . . ?
C18 C19 H19 120.0 . . ?
F4 C20 F5 108.7(16) . . ?
F4 C20 F6 102.8(13) . . ?
F4 C20 C17 116.8(14) . . ?
F5 C20 F6 96.8(13) . . ?
F5 C20 C17 115.2(12) . . ?
F6 C20 C17 114.2(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_d8v191192_0m
_database_code_depnum_ccdc_archive 'CCDC 2097196'
loop_
_audit_author_name
_audit_author_address
'Dr. Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H20 F6 N2 O Pd'
_chemical_formula_sum            'C14 H20 F6 N2 O Pd'
_chemical_formula_weight         452.72
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   22.1489(5)
_cell_length_b                   22.1489(5)
_cell_length_c                   14.1421(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6937.7(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.930
_cell_measurement_theta_min      5.021
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16497
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.510
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3296
_reflns_number_total             3401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+3.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C1'-C2'
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C1' \\sim C2': within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
Uanis(F1') \\sim Ueq, Uanis(F2') \\sim Ueq, Uanis(F3') \\sim Ueq, Uanis(F4')
\\sim Ueq, Uanis(F5') \\sim Ueq, Uanis(F6') \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C1(0.7) H1A(0.7) H1B(0.7) C2(0.7) H2A(0.7) H2B(0.7) C1'(0.3)
 H1'A(0.3) H1'B(0.3) C2'(0.3) H2'A(0.3) H2'B(0.3) F1(0.5) F2(0.5) F3(0.5)
 F4(0.5) F5(0.5) F6(0.5) F1'(0.5) F2'(0.5) F3'(0.5) F4'(0.5) F5'(0.5) F6'(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C1'(H1'A,H1'B), C2'(H2'A,H2'B)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62311(2) 0.60487(2) 0.53717(2) 0.02995(8) Uani 1 1 d . . . . .
N1 N 0.60880(19) 0.59456(17) 0.6808(3) 0.0463(9) Uani 1 1 d . . . . .
N2 N 0.61672(14) 0.70083(15) 0.5666(2) 0.0375(7) Uani 1 1 d . . . . .
O1 O 0.63508(13) 0.62255(15) 0.3964(2) 0.0423(6) Uani 1 1 d . . . . .
C1 C 0.5853(3) 0.6568(3) 0.7141(4) 0.0487(12) Uani 0.7 1 d D U P A 1
H1A H 0.542593 0.661785 0.695051 0.058 Uiso 0.7 1 calc R U P A 1
H1B H 0.587542 0.659367 0.783896 0.058 Uiso 0.7 1 calc R U P A 1
C2 C 0.6222(3) 0.7052(4) 0.6715(6) 0.0464(14) Uani 0.7 1 d D U P A 1
H2A H 0.664951 0.700525 0.690664 0.056 Uiso 0.7 1 calc R U P A 1
H2B H 0.607808 0.745112 0.693455 0.056 Uiso 0.7 1 calc R U P A 1
C1' C 0.6341(7) 0.6529(6) 0.7227(9) 0.0446(19) Uani 0.3 1 d D U P A 2
H1'A H 0.678179 0.655992 0.712488 0.053 Uiso 0.3 1 calc R U P A 2
H1'B H 0.625465 0.655763 0.791250 0.053 Uiso 0.3 1 calc R U P A 2
C2' C 0.5998(7) 0.7020(10) 0.6667(16) 0.047(2) Uani 0.3 1 d D U P A 2
H2'A H 0.555762 0.695210 0.672802 0.057 Uiso 0.3 1 calc R U P A 2
H2'B H 0.609140 0.742197 0.693618 0.057 Uiso 0.3 1 calc R U P A 2
C3 C 0.5540(2) 0.5588(3) 0.7011(3) 0.0636(13) Uani 1 1 d . . . . .
H3A H 0.560868 0.516614 0.682988 0.095 Uiso 1 1 calc R U . . .
H3B H 0.519961 0.575048 0.664953 0.095 Uiso 1 1 calc R U . . .
H3C H 0.544897 0.560904 0.768825 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6582(2) 0.5660(3) 0.7313(4) 0.0810(19) Uani 1 1 d . . . . .
H4A H 0.695178 0.589599 0.722296 0.122 Uiso 1 1 calc R U . . .
H4B H 0.664301 0.525037 0.706724 0.122 Uiso 1 1 calc R U . . .
H4C H 0.648507 0.563969 0.798788 0.122 Uiso 1 1 calc R U . . .
C5 C 0.67128(19) 0.73229(18) 0.5310(4) 0.0637(12) Uani 1 1 d . . . . .
H5A H 0.672089 0.730329 0.461763 0.096 Uiso 1 1 calc R U . . .
H5B H 0.707457 0.712712 0.556504 0.096 Uiso 1 1 calc R U . . .
H5C H 0.670339 0.774608 0.551142 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5632(2) 0.72996(18) 0.5279(4) 0.0642(12) Uani 1 1 d . . . . .
H6A H 0.527050 0.708122 0.548711 0.096 Uiso 1 1 calc R U . . .
H6B H 0.565218 0.729571 0.458691 0.096 Uiso 1 1 calc R U . . .
H6C H 0.561204 0.771785 0.550314 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5942(2) 0.6134(2) 0.3376(4) 0.0496(11) Uani 1 1 d . . . . .
C8 C 0.63334(14) 0.51638(15) 0.5182(2) 0.0333(8) Uani 1 1 d . . . . .
C9 C 0.58483(17) 0.47883(17) 0.5006(3) 0.0520(11) Uani 1 1 d . . . . .
H9 H 0.546010 0.496154 0.491688 0.062 Uiso 1 1 calc R U . . .
C10 C 0.59104(19) 0.41700(19) 0.4957(4) 0.0538(11) Uani 1 1 d . . . . .
H10 H 0.556610 0.392412 0.484638 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6469(2) 0.39069(17) 0.5067(3) 0.0451(10) Uani 1 1 d . . . . .
C12 C 0.69639(18) 0.42692(17) 0.5195(3) 0.0487(10) Uani 1 1 d . . . . .
H12 H 0.735461 0.409479 0.524134 0.058 Uiso 1 1 calc R U . . .
C13 C 0.68949(14) 0.48930(16) 0.5258(4) 0.0442(9) Uani 1 1 d . . . . .
H13 H 0.724114 0.513841 0.535480 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6530(3) 0.3239(2) 0.5048(4) 0.0670(15) Uani 1 1 d . . . . .
F1 F 0.5989(5) 0.5620(4) 0.2944(8) 0.088(3) Uani 0.5 1 d . U P B 1
F2 F 0.5386(3) 0.6137(6) 0.3711(6) 0.090(4) Uani 0.5 1 d . U P B 1
F3 F 0.5936(7) 0.6531(4) 0.2653(8) 0.093(5) Uani 0.5 1 d . U P B 1
F4 F 0.6498(7) 0.3000(4) 0.4230(5) 0.085(3) Uani 0.5 1 d . U P C 1
F5 F 0.6087(5) 0.2959(3) 0.5565(8) 0.083(2) Uani 0.5 1 d . U P C 1
F6 F 0.7046(5) 0.3041(4) 0.5421(13) 0.108(4) Uani 0.5 1 d . U P C 1
F1' F 0.5653(7) 0.5591(4) 0.3345(10) 0.116(4) Uani 0.5 1 d . U P B 2
F2' F 0.5451(5) 0.6490(5) 0.3433(9) 0.107(5) Uani 0.5 1 d . U P B 2
F3' F 0.6086(6) 0.6196(10) 0.2484(8) 0.148(6) Uani 0.5 1 d . U P B 2
F4' F 0.6040(6) 0.2975(4) 0.4659(15) 0.144(5) Uani 0.5 1 d . U P C 2
F5' F 0.6670(12) 0.3008(5) 0.5784(8) 0.141(6) Uani 0.5 1 d . U P C 2
F6' F 0.6925(9) 0.3058(5) 0.4397(13) 0.148(6) Uani 0.5 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.068(4) . ?
Pd1 N2 2.170(3) . ?
Pd1 O1 2.047(3) . ?
Pd1 C8 1.991(3) . ?
N1 C1 1.547(7) . ?
N1 C1' 1.528(13) . ?
N1 C3 1.477(6) . ?
N1 C4 1.452(6) . ?
N2 C2 1.492(9) . ?
N2 C2' 1.47(2) . ?
N2 C5 1.483(5) . ?
N2 C6 1.457(5) . ?
O1 C7 1.246(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.475(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.54(2) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 F1 1.296(9) . ?
C7 F2 1.320(9) . ?
C7 F3 1.350(10) . ?
C7 F1' 1.362(10) . ?
C7 F2' 1.346(10) . ?
C7 F3' 1.309(11) . ?
C8 C9 1.381(5) . ?
C8 C13 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(6) . ?
C11 C12 1.370(6) . ?
C11 C14 1.486(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C14 F4 1.274(9) . ?
C14 F5 1.372(10) . ?
C14 F6 1.333(11) . ?
C14 F4' 1.350(11) . ?
C14 F5' 1.200(11) . ?
C14 F6' 1.333(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 84.83(13) . . ?
O1 Pd1 N1 175.15(14) . . ?
O1 Pd1 N2 90.44(12) . . ?
C8 Pd1 N1 92.34(14) . . ?
C8 Pd1 N2 175.69(13) . . ?
C8 Pd1 O1 92.45(13) . . ?
C1 N1 Pd1 104.6(3) . . ?
C1' N1 Pd1 103.4(6) . . ?
C3 N1 Pd1 112.1(3) . . ?
C3 N1 C1 98.2(4) . . ?
C3 N1 C1' 132.8(6) . . ?
C4 N1 Pd1 114.5(3) . . ?
C4 N1 C1 119.5(5) . . ?
C4 N1 C1' 84.4(6) . . ?
C4 N1 C3 106.8(4) . . ?
C2 N2 Pd1 104.4(4) . . ?
C2' N2 Pd1 102.7(9) . . ?
C2' N2 C5 121.9(8) . . ?
C5 N2 Pd1 110.0(2) . . ?
C5 N2 C2 104.0(4) . . ?
C6 N2 Pd1 114.5(2) . . ?
C6 N2 C2 114.3(4) . . ?
C6 N2 C2' 98.4(7) . . ?
C6 N2 C5 109.1(4) . . ?
C7 O1 Pd1 121.6(3) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 N1 109.7(5) . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 N2 108.3(5) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C1' H1'A 111.3 . . ?
N1 C1' H1'B 111.3 . . ?
N1 C1' C2' 102.5(12) . . ?
H1'A C1' H1'B 109.2 . . ?
C2' C1' H1'A 111.3 . . ?
C2' C1' H1'B 111.3 . . ?
N2 C2' C1' 110.9(13) . . ?
N2 C2' H2'A 109.5 . . ?
N2 C2' H2'B 109.5 . . ?
C1' C2' H2'A 109.5 . . ?
C1' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 108.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 F1 113.5(6) . . ?
O1 C7 F2 116.0(6) . . ?
O1 C7 F3 113.9(7) . . ?
O1 C7 F1' 120.5(6) . . ?
O1 C7 F2' 116.9(6) . . ?
O1 C7 F3' 116.6(7) . . ?
F1 C7 F2 104.4(7) . . ?
F1 C7 F3 102.5(7) . . ?
F2 C7 F3 105.0(8) . . ?
F2' C7 F1' 98.0(8) . . ?
F3' C7 F1' 100.2(9) . . ?
F3' C7 F2' 101.1(10) . . ?
C9 C8 Pd1 121.9(3) . . ?
C9 C8 C13 116.8(3) . . ?
C13 C8 Pd1 121.2(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 120.0(4) . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 C14 120.9(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.6(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
F4 C14 C11 115.1(6) . . ?
F4 C14 F5 104.8(8) . . ?
F4 C14 F6 105.8(9) . . ?
F5 C14 C11 112.0(5) . . ?
F6 C14 C11 113.4(6) . . ?
F6 C14 F5 104.7(9) . . ?
F4' C14 C11 111.5(6) . . ?
F5' C14 C11 115.6(7) . . ?
F5' C14 F4' 112.1(12) . . ?
F5' C14 F6' 107.5(10) . . ?
F6' C14 C11 111.8(7) . . ?
F6' C14 F4' 96.7(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -44.5(6) . . . . ?
Pd1 N1 C1' C2' 54.2(11) . . . . ?
Pd1 N2 C2 C1 -42.8(6) . . . . ?
Pd1 N2 C2' C1' 39.7(13) . . . . ?
Pd1 O1 C7 F1 -96.7(8) . . . . ?
Pd1 O1 C7 F2 24.3(9) . . . . ?
Pd1 O1 C7 F3 146.4(7) . . . . ?
Pd1 O1 C7 F1' -50.8(11) . . . . ?
Pd1 O1 C7 F2' 67.8(9) . . . . ?
Pd1 O1 C7 F3' -172.5(12) . . . . ?
Pd1 C8 C9 C10 -174.2(4) . . . . ?
Pd1 C8 C13 C12 175.2(3) . . . . ?
N1 C1 C2 N2 60.6(7) . . . . ?
N1 C1' C2' N2 -65.9(14) . . . . ?
C3 N1 C1 C2 -159.9(5) . . . . ?
C3 N1 C1' C2' -84.1(12) . . . . ?
C4 N1 C1 C2 85.4(6) . . . . ?
C4 N1 C1' C2' 168.1(11) . . . . ?
C5 N2 C2 C1 -158.1(5) . . . . ?
C5 N2 C2' C1' -83.9(15) . . . . ?
C6 N2 C2 C1 83.0(6) . . . . ?
C6 N2 C2' C1' 157.3(11) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C8 C13 C12 -2.4(6) . . . . ?
C9 C10 C11 C12 -2.1(7) . . . . ?
C9 C10 C11 C14 177.8(5) . . . . ?
C10 C11 C12 C13 3.0(7) . . . . ?
C10 C11 C14 F4 75.9(11) . . . . ?
C10 C11 C14 F5 -43.7(9) . . . . ?
C10 C11 C14 F6 -162.0(11) . . . . ?
C10 C11 C14 F4' 17.4(13) . . . . ?
C10 C11 C14 F5' -112.1(15) . . . . ?
C10 C11 C14 F6' 124.4(12) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C12 C11 C14 F4 -104.2(10) . . . . ?
C12 C11 C14 F5 136.2(8) . . . . ?
C12 C11 C14 F6 17.8(12) . . . . ?
C12 C11 C14 F4' -162.7(11) . . . . ?
C12 C11 C14 F5' 67.7(16) . . . . ?
C12 C11 C14 F6' -55.7(13) . . . . ?
C13 C8 C9 C10 3.3(6) . . . . ?
C14 C11 C12 C13 -176.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj19744_0m
_database_code_depnum_ccdc_archive 'CCDC 2097197'
loop_
_audit_author_name
_audit_author_address
'Dr. Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-09-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H39 F3 Fe N P2 Pd, C7 H8'
_chemical_formula_sum            'C54 H47 F3 Fe N P2 Pd'
_chemical_formula_weight         991.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2784 2.5795 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0665 3.1312 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3574(2)
_cell_length_b                   17.7893(3)
_cell_length_c                   27.4578(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.5760(10)
_cell_angle_gamma                90
_cell_volume                     5035.19(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    169.96
_cell_measurement_theta_max      54.812
_cell_measurement_theta_min      3.550
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    4.112
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1705 before and 0.0659 after correction. The Ratio of minimum to maximum transmission is 0.6448. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.976
_diffrn_reflns_theta_min         3.548
_diffrn_ambient_temperature      169.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7756
_reflns_number_total             9567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         9567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+5.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C2(H2), C48(H48), C49(H49),
 C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.50488(2) 0.45876(2) 0.76775(2) 0.02959(8) Uani 1 1 d . . . . .
Fe1 Fe 0.23303(5) 0.30447(3) 0.82060(2) 0.03479(13) Uani 1 1 d . . . . .
P1 P 0.34874(8) 0.38984(4) 0.72357(3) 0.03080(18) Uani 1 1 d . . . . .
P2 P 0.48986(8) 0.41509(5) 0.84933(3) 0.03234(19) Uani 1 1 d . . . . .
F1 F 0.5973(5) 0.54976(16) 0.52891(10) 0.1393(19) Uani 1 1 d . . . . .
F2 F 0.7159(3) 0.6327(2) 0.56403(12) 0.1155(13) Uani 1 1 d . . . . .
F3 F 0.5205(3) 0.65448(17) 0.54747(9) 0.0877(9) Uani 1 1 d . . . . .
N1 N 0.6616(3) 0.52621(16) 0.79488(10) 0.0376(7) Uani 1 1 d . . . . .
C1 C 0.5326(3) 0.50501(18) 0.70120(11) 0.0318(7) Uani 1 1 d . . . . .
C54 C 0.6243(3) 0.47474(19) 0.67355(12) 0.0363(8) Uani 1 1 d . . . . .
H54 H 0.672929 0.432057 0.685322 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6463(3) 0.5059(2) 0.62886(12) 0.0380(8) Uani 1 1 d . . . . .
H3 H 0.709350 0.484510 0.610118 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5762(3) 0.56831(19) 0.61150(12) 0.0368(8) Uani 1 1 d . . . . .
C5 C 0.4866(4) 0.60057(19) 0.63929(12) 0.0397(8) Uani 1 1 d . . . . .
H5 H 0.439269 0.643782 0.627692 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4662(3) 0.56924(18) 0.68446(12) 0.0354(7) Uani 1 1 d . . . . .
H6 H 0.406289 0.592086 0.703989 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5993(5) 0.5998(2) 0.56323(14) 0.0539(10) Uani 1 1 d . . . . .
C8 C 0.7831(4) 0.5007(2) 0.79272(13) 0.0482(9) Uani 1 1 d . . . . .
H8 H 0.795974 0.452611 0.778957 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8904(4) 0.5433(3) 0.81024(15) 0.0602(12) Uani 1 1 d . . . . .
H9 H 0.975200 0.523538 0.808871 0.072 Uiso 1 1 calc R U . . .
C10 C 0.8751(5) 0.6136(3) 0.82946(15) 0.0633(13) Uani 1 1 d . . . . .
C11 C 0.7500(5) 0.6390(2) 0.83045(14) 0.0581(11) Uani 1 1 d . . . . .
H11 H 0.735107 0.687666 0.843031 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6459(4) 0.5947(2) 0.81339(13) 0.0455(9) Uani 1 1 d . . . . .
H12 H 0.560505 0.613505 0.814838 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9919(6) 0.6620(4) 0.8477(2) 0.100(2) Uani 1 1 d . . . . .
H13A H 0.978152 0.713555 0.835818 0.150 Uiso 1 1 calc R U . . .
H13B H 1.070348 0.641415 0.835394 0.150 Uiso 1 1 calc R U . . .
H13C H 1.002188 0.661893 0.883553 0.150 Uiso 1 1 calc R U . . .
C14 C 0.2815(3) 0.30851(18) 0.75092(11) 0.0320(7) Uani 1 1 d . . . . .
C15 C 0.1457(3) 0.29095(19) 0.75142(12) 0.0387(8) Uani 1 1 d . . . . .
H15 H 0.075404 0.319651 0.736435 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1355(4) 0.2236(2) 0.77806(13) 0.0440(8) Uani 1 1 d . . . . .
H16 H 0.056856 0.199599 0.784293 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2610(4) 0.19804(19) 0.79381(13) 0.0419(8) Uani 1 1 d . . . . .
H17 H 0.281363 0.153700 0.812254 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3528(3) 0.24997(18) 0.77741(11) 0.0359(7) Uani 1 1 d . . . . .
H18 H 0.444586 0.246338 0.783049 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3361(3) 0.37929(18) 0.86403(11) 0.0355(7) Uani 1 1 d . . . . .
C20 C 0.3085(4) 0.3141(2) 0.89181(12) 0.0440(9) Uani 1 1 d . . . . .
H20 H 0.370582 0.281760 0.908757 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1719(4) 0.3064(2) 0.88947(13) 0.0489(9) Uani 1 1 d . . . . .
H21 H 0.126868 0.267776 0.904722 0.059 Uiso 1 1 calc R U . . .
C22 C 0.1132(4) 0.3657(2) 0.86068(14) 0.0486(9) Uani 1 1 d . . . . .
H22 H 0.022766 0.373636 0.853245 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2146(3) 0.4110(2) 0.84496(12) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.203519 0.454824 0.825203 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4034(3) 0.35126(18) 0.66740(12) 0.0366(8) Uani 1 1 d . . . . .
C25 C 0.4875(4) 0.2901(2) 0.67072(14) 0.0506(10) Uani 1 1 d . . . . .
H25 H 0.512408 0.267965 0.701708 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5352(5) 0.2610(2) 0.62914(15) 0.0639(12) Uani 1 1 d . . . . .
H26 H 0.592149 0.219057 0.631644 0.077 Uiso 1 1 calc R U . . .
C27 C 0.4996(5) 0.2933(3) 0.58406(15) 0.0663(13) Uani 1 1 d . . . . .
H27 H 0.530772 0.272857 0.555455 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4184(5) 0.3557(3) 0.58045(14) 0.0617(12) Uani 1 1 d . . . . .
H28 H 0.394905 0.378236 0.549475 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3718(4) 0.3850(2) 0.62197(13) 0.0481(9) Uani 1 1 d . . . . .
H29 H 0.317885 0.428353 0.619539 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2066(3) 0.44598(18) 0.70443(12) 0.0354(7) Uani 1 1 d . . . . .
C31 C 0.1102(4) 0.4213(2) 0.66928(14) 0.0465(9) Uani 1 1 d . . . . .
H31 H 0.118494 0.373830 0.654058 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0030(4) 0.4651(2) 0.65641(17) 0.0613(12) Uani 1 1 d . . . . .
H32 H -0.062462 0.447945 0.632332 0.074 Uiso 1 1 calc R U . . .
C33 C -0.0095(4) 0.5343(2) 0.67855(18) 0.0629(12) Uani 1 1 d . . . . .
H33 H -0.083541 0.564585 0.669555 0.075 Uiso 1 1 calc R U . . .
C34 C 0.0844(4) 0.5592(2) 0.71341(16) 0.0523(10) Uani 1 1 d . . . . .
H34 H 0.075599 0.606739 0.728446 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1922(3) 0.51502(19) 0.72672(13) 0.0371(8) Uani 1 1 d . . . . .
H35 H 0.256619 0.532108 0.751224 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6084(3) 0.34115(19) 0.86595(12) 0.0381(8) Uani 1 1 d . . . . .
C37 C 0.6353(4) 0.3169(2) 0.91415(14) 0.0491(9) Uani 1 1 d . . . . .
H37 H 0.589434 0.337510 0.939348 0.059 Uiso 1 1 calc R U . . .
C38 C 0.7300(4) 0.2624(2) 0.92505(16) 0.0600(12) Uani 1 1 d . . . . .
H38 H 0.748225 0.245553 0.957830 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7970(4) 0.2329(2) 0.88916(18) 0.0615(12) Uani 1 1 d . . . . .
H39 H 0.862139 0.196148 0.897203 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7710(4) 0.2558(2) 0.84162(17) 0.0555(10) Uani 1 1 d . . . . .
H40 H 0.817115 0.234639 0.816705 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6769(4) 0.3102(2) 0.82998(14) 0.0447(9) Uani 1 1 d . . . . .
H41 H 0.659364 0.326295 0.797020 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5292(4) 0.48568(19) 0.89721(11) 0.0371(8) Uani 1 1 d . . . . .
C43 C 0.4323(4) 0.5268(2) 0.91557(16) 0.0570(11) Uani 1 1 d . . . . .
H43 H 0.344066 0.517860 0.904206 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4644(5) 0.5816(3) 0.95087(19) 0.0769(15) Uani 1 1 d . . . . .
H44 H 0.397374 0.609486 0.963806 0.092 Uiso 1 1 calc R U . . .
C45 C 0.5913(5) 0.5958(3) 0.96727(16) 0.0674(13) Uani 1 1 d . . . . .
H45 H 0.612010 0.633270 0.991420 0.081 Uiso 1 1 calc R U . . .
C46 C 0.6872(5) 0.5560(2) 0.94874(14) 0.0553(11) Uani 1 1 d . . . . .
H46 H 0.775311 0.566176 0.959663 0.066 Uiso 1 1 calc R U . . .
C47 C 0.6573(4) 0.5005(2) 0.91399(13) 0.0467(9) Uani 1 1 d . . . . .
H47 H 0.724968 0.472539 0.901581 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0000(8) 0.6891(4) 0.4499(3) 0.105(2) Uani 1 1 d . . . . .
H2 H -0.047945 0.722533 0.428010 0.126 Uiso 1 1 calc R U . . .
C48 C -0.0554(7) 0.6607(4) 0.4879(2) 0.105(2) Uani 1 1 d . . . . .
H48 H -0.141254 0.675165 0.493211 0.126 Uiso 1 1 calc R U . . .
C49 C 0.0098(6) 0.6117(3) 0.5189(2) 0.0832(15) Uani 1 1 d . . . . .
H49 H -0.032232 0.591992 0.545378 0.100 Uiso 1 1 calc R U . . .
C50 C 0.1341(6) 0.5895(3) 0.51357(18) 0.0775(16) Uani 1 1 d . . . . .
C51 C 0.1943(6) 0.6198(3) 0.4740(2) 0.0883(17) Uani 1 1 d . . . . .
H51 H 0.280670 0.606025 0.469160 0.106 Uiso 1 1 calc R U . . .
C52 C 0.1255(8) 0.6707(4) 0.4418(2) 0.099(2) Uani 1 1 d . . . . .
H52 H 0.164766 0.691764 0.415078 0.119 Uiso 1 1 calc R U . . .
C53 C 0.2021(7) 0.5376(3) 0.5480(2) 0.108(2) Uani 1 1 d . . . . .
H53A H 0.294732 0.549860 0.551695 0.161 Uiso 1 1 calc R U . . .
H53B H 0.190119 0.486084 0.535729 0.161 Uiso 1 1 calc R U . . .
H53C H 0.167148 0.541823 0.579815 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2823(8) . ?
Pd1 P2 2.3901(8) . ?
Pd1 N1 2.096(3) . ?
Pd1 C1 2.050(3) . ?
Fe1 C14 2.026(3) . ?
Fe1 C15 2.037(3) . ?
Fe1 C16 2.055(3) . ?
Fe1 C17 2.062(4) . ?
Fe1 C18 2.043(3) . ?
Fe1 C19 2.021(3) . ?
Fe1 C20 2.041(3) . ?
Fe1 C21 2.052(4) . ?
Fe1 C22 2.050(4) . ?
Fe1 C23 2.025(4) . ?
P1 C14 1.801(3) . ?
P1 C24 1.828(3) . ?
P1 C30 1.814(3) . ?
P2 C19 1.797(4) . ?
P2 C36 1.826(3) . ?
P2 C42 1.835(3) . ?
F1 C7 1.295(5) . ?
F2 C7 1.340(5) . ?
F3 C7 1.315(5) . ?
N1 C8 1.344(5) . ?
N1 C12 1.337(5) . ?
C1 C54 1.382(5) . ?
C1 C6 1.389(5) . ?
C54 H54 0.9500 . ?
C54 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 C5 1.382(5) . ?
C4 C7 1.480(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(5) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.392(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(7) . ?
C10 C11 1.375(7) . ?
C10 C13 1.529(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.442(5) . ?
C14 C18 1.434(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.430(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(5) . ?
C19 C23 1.431(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.419(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.424(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C29 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 C35 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(5) . ?
C36 C41 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(5) . ?
C42 C47 1.387(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.359(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 H47 0.9500 . ?
C2 H2 0.9500 . ?
C2 C48 1.339(9) . ?
C2 C52 1.379(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.352(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.367(8) . ?
C50 C51 1.410(8) . ?
C50 C53 1.454(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(9) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 102.49(3) . . ?
N1 Pd1 P1 168.68(8) . . ?
N1 Pd1 P2 88.38(8) . . ?
C1 Pd1 P1 83.98(9) . . ?
C1 Pd1 P2 173.50(9) . . ?
C1 Pd1 N1 85.20(11) . . ?
C14 Fe1 C15 41.56(13) . . ?
C14 Fe1 C16 68.98(14) . . ?
C14 Fe1 C17 68.86(13) . . ?
C14 Fe1 C18 41.26(12) . . ?
C14 Fe1 C20 142.64(14) . . ?
C14 Fe1 C21 175.32(15) . . ?
C14 Fe1 C22 134.97(15) . . ?
C15 Fe1 C16 40.39(14) . . ?
C15 Fe1 C17 67.90(14) . . ?
C15 Fe1 C18 69.03(14) . . ?
C15 Fe1 C20 175.61(14) . . ?
C15 Fe1 C21 135.45(15) . . ?
C15 Fe1 C22 109.05(15) . . ?
C16 Fe1 C17 39.89(14) . . ?
C18 Fe1 C16 68.32(15) . . ?
C18 Fe1 C17 40.78(13) . . ?
C18 Fe1 C21 143.34(15) . . ?
C18 Fe1 C22 175.90(15) . . ?
C19 Fe1 C14 111.63(13) . . ?
C19 Fe1 C15 142.08(13) . . ?
C19 Fe1 C16 176.67(15) . . ?
C19 Fe1 C17 136.95(14) . . ?
C19 Fe1 C18 109.82(14) . . ?
C19 Fe1 C20 41.30(13) . . ?
C19 Fe1 C21 68.78(14) . . ?
C19 Fe1 C22 69.28(15) . . ?
C19 Fe1 C23 41.42(14) . . ?
C20 Fe1 C16 136.40(15) . . ?
C20 Fe1 C17 111.39(15) . . ?
C20 Fe1 C18 113.47(15) . . ?
C20 Fe1 C21 40.49(15) . . ?
C20 Fe1 C22 68.69(16) . . ?
C21 Fe1 C16 110.90(15) . . ?
C21 Fe1 C17 114.25(15) . . ?
C22 Fe1 C16 112.78(16) . . ?
C22 Fe1 C17 142.42(15) . . ?
C22 Fe1 C21 40.47(16) . . ?
C23 Fe1 C14 108.57(14) . . ?
C23 Fe1 C15 111.78(14) . . ?
C23 Fe1 C16 141.81(15) . . ?
C23 Fe1 C17 176.66(14) . . ?
C23 Fe1 C18 135.88(14) . . ?
C23 Fe1 C20 69.20(15) . . ?
C23 Fe1 C21 68.46(15) . . ?
C23 Fe1 C22 40.92(14) . . ?
C14 P1 Pd1 119.51(10) . . ?
C14 P1 C24 102.38(15) . . ?
C14 P1 C30 103.13(15) . . ?
C24 P1 Pd1 112.86(11) . . ?
C30 P1 Pd1 111.81(11) . . ?
C30 P1 C24 105.76(16) . . ?
C19 P2 Pd1 117.74(11) . . ?
C19 P2 C36 106.10(16) . . ?
C19 P2 C42 102.80(16) . . ?
C36 P2 Pd1 111.40(12) . . ?
C36 P2 C42 102.53(16) . . ?
C42 P2 Pd1 114.76(11) . . ?
C8 N1 Pd1 119.1(2) . . ?
C12 N1 Pd1 122.6(3) . . ?
C12 N1 C8 118.3(3) . . ?
C54 C1 Pd1 119.8(2) . . ?
C54 C1 C6 118.9(3) . . ?
C6 C1 Pd1 121.2(2) . . ?
C1 C54 H54 119.6 . . ?
C1 C54 C3 120.7(3) . . ?
C3 C54 H54 119.6 . . ?
C54 C3 H3 120.0 . . ?
C4 C3 C54 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 119.2(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 C7 120.8(3) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
F1 C7 F2 105.2(4) . . ?
F1 C7 F3 107.7(4) . . ?
F1 C7 C4 113.5(3) . . ?
F2 C7 C4 112.0(3) . . ?
F3 C7 F2 102.3(4) . . ?
F3 C7 C4 115.2(3) . . ?
N1 C8 H8 119.3 . . ?
N1 C8 C9 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 116.9(4) . . ?
C9 C10 C13 121.4(5) . . ?
C11 C10 C13 121.7(5) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
N1 C12 C11 122.0(4) . . ?
N1 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C14 Fe1 124.31(16) . . ?
C15 C14 Fe1 69.64(18) . . ?
C15 C14 P1 126.5(2) . . ?
C18 C14 Fe1 70.00(18) . . ?
C18 C14 P1 126.4(2) . . ?
C18 C14 C15 107.0(3) . . ?
Fe1 C15 H15 126.3 . . ?
C14 C15 Fe1 68.80(18) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Fe1 70.49(19) . . ?
C16 C15 C14 108.1(3) . . ?
C16 C15 H15 125.9 . . ?
Fe1 C16 H16 126.5 . . ?
C15 C16 Fe1 69.11(19) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Fe1 70.3(2) . . ?
C17 C16 C15 108.7(3) . . ?
C17 C16 H16 125.7 . . ?
Fe1 C17 H17 127.1 . . ?
C16 C17 Fe1 69.8(2) . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.5(3) . . ?
C18 C17 Fe1 68.89(19) . . ?
C18 C17 H17 125.7 . . ?
Fe1 C18 H18 126.3 . . ?
C14 C18 Fe1 68.75(19) . . ?
C14 C18 H18 126.2 . . ?
C17 C18 Fe1 70.3(2) . . ?
C17 C18 C14 107.6(3) . . ?
C17 C18 H18 126.2 . . ?
P2 C19 Fe1 121.99(17) . . ?
C20 C19 Fe1 70.08(19) . . ?
C20 C19 P2 129.3(3) . . ?
C23 C19 Fe1 69.43(19) . . ?
C23 C19 P2 123.0(3) . . ?
C23 C19 C20 107.5(3) . . ?
Fe1 C20 H20 126.6 . . ?
C19 C20 Fe1 68.61(19) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 Fe1 70.2(2) . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 H20 126.1 . . ?
Fe1 C21 H21 127.1 . . ?
C20 C21 Fe1 69.3(2) . . ?
C20 C21 H21 125.5 . . ?
C20 C21 C22 109.0(3) . . ?
C22 C21 Fe1 69.7(2) . . ?
C22 C21 H21 125.5 . . ?
Fe1 C22 H22 126.9 . . ?
C21 C22 Fe1 69.9(2) . . ?
C21 C22 H22 126.2 . . ?
C21 C22 C23 107.5(3) . . ?
C23 C22 Fe1 68.6(2) . . ?
C23 C22 H22 126.2 . . ?
Fe1 C23 H23 126.1 . . ?
C19 C23 Fe1 69.15(19) . . ?
C19 C23 H23 125.9 . . ?
C22 C23 Fe1 70.5(2) . . ?
C22 C23 C19 108.3(3) . . ?
C22 C23 H23 125.9 . . ?
C25 C24 P1 118.8(3) . . ?
C25 C24 C29 119.1(3) . . ?
C29 C24 P1 121.9(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P1 122.4(3) . . ?
C35 C30 P1 118.6(2) . . ?
C35 C30 C31 119.0(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P2 121.8(3) . . ?
C41 C36 P2 119.1(3) . . ?
C41 C36 C37 119.0(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 120.7(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 P2 120.5(3) . . ?
C43 C42 C47 119.0(3) . . ?
C47 C42 P2 120.5(3) . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C2 H2 119.4 . . ?
C48 C2 C52 121.2(7) . . ?
C52 C2 H2 119.4 . . ?
C2 C48 H48 119.7 . . ?
C2 C48 C49 120.5(8) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.5(6) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C51 117.6(5) . . ?
C49 C50 C53 121.0(6) . . ?
C51 C50 C53 121.4(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(6) . . ?
C52 C51 H51 120.2 . . ?
C2 C52 C51 118.6(6) . . ?
C2 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C14 Fe1 42.2(2) . . . . ?
Pd1 P1 C14 C15 131.1(2) . . . . ?
Pd1 P1 C14 C18 -47.2(3) . . . . ?
Pd1 P1 C24 C25 75.1(3) . . . . ?
Pd1 P1 C24 C29 -99.7(3) . . . . ?
Pd1 P1 C30 C31 166.8(3) . . . . ?
Pd1 P1 C30 C35 -15.0(3) . . . . ?
Pd1 P2 C19 Fe1 47.6(2) . . . . ?
Pd1 P2 C19 C20 137.1(3) . . . . ?
Pd1 P2 C19 C23 -37.4(3) . . . . ?
Pd1 P2 C36 C37 167.6(3) . . . . ?
Pd1 P2 C36 C41 -10.0(3) . . . . ?
Pd1 P2 C42 C43 95.4(3) . . . . ?
Pd1 P2 C42 C47 -81.9(3) . . . . ?
Pd1 N1 C8 C9 -180.0(3) . . . . ?
Pd1 N1 C12 C11 -179.0(3) . . . . ?
Pd1 C1 C54 C3 -178.9(2) . . . . ?
Pd1 C1 C6 C5 179.5(2) . . . . ?
Fe1 C14 C15 C16 -59.8(2) . . . . ?
Fe1 C14 C18 C17 59.8(2) . . . . ?
Fe1 C15 C16 C17 -59.3(3) . . . . ?
Fe1 C16 C17 C18 -58.1(2) . . . . ?
Fe1 C17 C18 C14 -58.8(2) . . . . ?
Fe1 C19 C20 C21 -59.5(2) . . . . ?
Fe1 C19 C23 C22 59.8(2) . . . . ?
Fe1 C20 C21 C22 -58.5(3) . . . . ?
Fe1 C21 C22 C23 -58.4(2) . . . . ?
Fe1 C22 C23 C19 -59.0(2) . . . . ?
P1 C14 C15 Fe1 -118.2(3) . . . . ?
P1 C14 C15 C16 -178.0(2) . . . . ?
P1 C14 C18 Fe1 118.5(3) . . . . ?
P1 C14 C18 C17 178.3(2) . . . . ?
P1 C24 C25 C26 -177.5(3) . . . . ?
P1 C24 C29 C28 177.8(3) . . . . ?
P1 C30 C31 C32 178.9(3) . . . . ?
P1 C30 C35 C34 -179.4(3) . . . . ?
P2 C19 C20 Fe1 -115.6(3) . . . . ?
P2 C19 C20 C21 -175.1(3) . . . . ?
P2 C19 C23 Fe1 115.5(2) . . . . ?
P2 C19 C23 C22 175.4(2) . . . . ?
P2 C36 C37 C38 -177.6(3) . . . . ?
P2 C36 C41 C40 177.7(3) . . . . ?
P2 C42 C43 C44 -178.2(4) . . . . ?
P2 C42 C47 C46 177.4(3) . . . . ?
N1 C8 C9 C10 -1.3(6) . . . . ?
C1 C54 C3 C4 0.2(5) . . . . ?
C54 C1 C6 C5 3.3(5) . . . . ?
C54 C3 C4 C5 1.6(5) . . . . ?
C54 C3 C4 C7 -178.8(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C7 F1 49.1(6) . . . . ?
C3 C4 C7 F2 -69.8(5) . . . . ?
C3 C4 C7 F3 173.9(4) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C5 C4 C7 F1 -131.2(5) . . . . ?
C5 C4 C7 F2 109.9(4) . . . . ?
C5 C4 C7 F3 -6.5(6) . . . . ?
C6 C1 C54 C3 -2.7(5) . . . . ?
C7 C4 C5 C6 179.5(3) . . . . ?
C8 N1 C12 C11 -0.5(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
C8 C9 C10 C13 -178.4(4) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 N1 -0.7(6) . . . . ?
C12 N1 C8 C9 1.5(5) . . . . ?
C13 C10 C11 C12 179.4(4) . . . . ?
C14 P1 C24 C25 -54.7(3) . . . . ?
C14 P1 C24 C29 130.5(3) . . . . ?
C14 P1 C30 C31 -63.6(3) . . . . ?
C14 P1 C30 C35 114.6(3) . . . . ?
C14 C15 C16 Fe1 58.7(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C14 C18 Fe1 -60.1(2) . . . . ?
C15 C14 C18 C17 -0.3(4) . . . . ?
C15 C16 C17 Fe1 58.6(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 Fe1 58.7(2) . . . . ?
C16 C17 C18 C14 -0.1(4) . . . . ?
C18 C14 C15 Fe1 60.3(2) . . . . ?
C18 C14 C15 C16 0.6(4) . . . . ?
C19 P2 C36 C37 -63.1(3) . . . . ?
C19 P2 C36 C41 119.3(3) . . . . ?
C19 P2 C42 C43 -33.6(3) . . . . ?
C19 P2 C42 C47 149.0(3) . . . . ?
C19 C20 C21 Fe1 58.5(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C23 Fe1 -60.0(2) . . . . ?
C20 C19 C23 C22 -0.2(4) . . . . ?
C20 C21 C22 Fe1 58.3(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 Fe1 59.2(3) . . . . ?
C21 C22 C23 C19 0.2(4) . . . . ?
C23 C19 C20 Fe1 59.6(2) . . . . ?
C23 C19 C20 C21 0.1(4) . . . . ?
C24 P1 C14 Fe1 167.71(19) . . . . ?
C24 P1 C14 C15 -103.4(3) . . . . ?
C24 P1 C14 C18 78.3(3) . . . . ?
C24 P1 C30 C31 43.6(3) . . . . ?
C24 P1 C30 C35 -138.2(3) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C24 C29 C28 3.1(6) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C27 C28 C29 C24 -1.5(7) . . . . ?
C29 C24 C25 C26 -2.5(6) . . . . ?
C30 P1 C14 Fe1 -82.6(2) . . . . ?
C30 P1 C14 C15 6.3(3) . . . . ?
C30 P1 C14 C18 -172.0(3) . . . . ?
C30 P1 C24 C25 -162.4(3) . . . . ?
C30 P1 C24 C29 22.8(3) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C30 C35 C34 -1.2(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C30 0.9(6) . . . . ?
C35 C30 C31 C32 0.8(6) . . . . ?
C36 P2 C19 Fe1 -77.9(2) . . . . ?
C36 P2 C19 C20 11.6(3) . . . . ?
C36 P2 C19 C23 -162.9(3) . . . . ?
C36 P2 C42 C43 -143.6(3) . . . . ?
C36 P2 C42 C47 39.0(3) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C36 C41 C40 0.1(6) . . . . ?
C37 C38 C39 C40 -0.8(7) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C39 C40 C41 C36 -0.4(6) . . . . ?
C41 C36 C37 C38 0.0(6) . . . . ?
C42 P2 C19 Fe1 174.77(19) . . . . ?
C42 P2 C19 C20 -95.7(3) . . . . ?
C42 P2 C19 C23 89.8(3) . . . . ?
C42 P2 C36 C37 44.3(3) . . . . ?
C42 P2 C36 C41 -133.2(3) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C43 C44 C45 C46 0.1(8) . . . . ?
C44 C45 C46 C47 -0.9(7) . . . . ?
C45 C46 C47 C42 0.9(6) . . . . ?
C47 C42 C43 C44 -0.8(6) . . . . ?
C2 C48 C49 C50 0.8(9) . . . . ?
C48 C2 C52 C51 1.2(9) . . . . ?
C48 C49 C50 C51 0.1(8) . . . . ?
C48 C49 C50 C53 179.1(5) . . . . ?
C49 C50 C51 C52 -0.3(7) . . . . ?
C50 C51 C52 C2 -0.3(8) . . . . ?
C52 C2 C48 C49 -1.5(10) . . . . ?
C53 C50 C51 C52 -179.3(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 463.9 94.0 '2 C3.5H4'
2 0.000 0.500 0.000 463.9 94.0 '2 C3.5H4'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mj22132
_database_code_depnum_ccdc_archive 'CCDC 2179498'
loop_
_audit_author_name
_audit_author_address
'Dr. Xuebing Leng'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H39 F3 Fe N P2 Pd, C F3 O3 S'
_chemical_formula_sum            'C48 H39 F6 Fe N O3 P2 Pd S'
_chemical_formula_weight         1048.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0665 3.1312 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.6907(5)
_cell_length_b                   17.7028(4)
_cell_length_c                   22.6847(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8710.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      46.79
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.5513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1889 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.6324. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.877
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      213.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6885
_reflns_number_total             8247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+10.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1A, N1}
{C2A, N2}
3. Rigid bond restraints
 C18, F3, C18, F2, C18, F1, C24, F4, C24, F5, C24, F6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C18 \\sim F3 \\sim F2 \\sim F1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C24 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uiso(C1A) = Uiso(N1)
Uiso(N1) = Uiso(C1A)
Uiso(C2A) = Uiso(N2)
5. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) N1(0.5) N2(0.5)
 H13(0.5) H13A(0.5) H17(0.5) H17A(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H19(0.5)
 H19A(0.5) H23(0.5) H23A(0.5) H24C(0.5) H24A(0.5) H24B(0.5) C1A(0.5) C2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C13(H13A), C14(H14), C16(H16), C17(H17), C17(H17A), C19(H19),
 C19(H19A), C20(H20), C22(H22), C23(H23), C23(H23A), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C24(H24C,H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.21742(2) 0.25164(2) 0.32865(2) 0.02343(7) Uani 1 1 d . . . . .
Fe1 Fe 0.07384(2) 0.08703(3) 0.31939(2) 0.03101(12) Uani 1 1 d . . . . .
P1 P 0.14777(3) 0.21430(5) 0.40404(3) 0.02958(17) Uani 1 1 d . . . . .
P2 P 0.17304(3) 0.19662(4) 0.24574(3) 0.02519(16) Uani 1 1 d . . . . .
F1 F 0.4717(3) 0.4223(4) 0.4467(3) 0.0950(17) Uani 0.5 1 d . U P A 2
F2 F 0.4151(2) 0.4523(3) 0.5179(2) 0.0689(12) Uani 0.5 1 d . U P A 2
F3 F 0.4581(3) 0.3446(3) 0.5157(3) 0.0886(15) Uani 0.5 1 d . U P A 2
F4 F 0.45354(19) 0.3822(3) 0.1466(2) 0.0580(11) Uani 0.5 1 d . U P B 1
F5 F 0.3815(3) 0.4548(3) 0.1172(2) 0.0681(13) Uani 0.5 1 d . U P B 1
F6 F 0.3883(3) 0.3411(4) 0.0842(2) 0.0828(17) Uani 0.5 1 d . U P B 1
N1 N 0.27800(11) 0.29933(14) 0.39023(11) 0.0252(5) Uiso 0.5 1 d . . P C 1
N2 N 0.27834(12) 0.29834(16) 0.26836(12) 0.0313(6) Uiso 0.5 1 d . . P C 2
C3 C 0.13834(13) 0.10541(17) 0.25749(13) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.08432(14) 0.07379(19) 0.23093(14) 0.0363(7) Uani 1 1 d . . . . .
H4 H 0.060162 0.096376 0.201387 0.044 Uiso 1 1 calc R . . . .
C5 C 0.07385(16) 0.00241(19) 0.25718(15) 0.0423(8) Uani 1 1 d . . . . .
H5 H 0.041317 -0.030616 0.247939 0.051 Uiso 1 1 calc R . . . .
C6 C 0.12014(15) -0.01104(19) 0.29937(15) 0.0398(8) Uani 1 1 d . . . . .
H6 H 0.123677 -0.054287 0.323174 0.048 Uiso 1 1 calc R . . . .
C7 C 0.16056(14) 0.05206(18) 0.29976(14) 0.0335(7) Uani 1 1 d . . . . .
H7 H 0.195711 0.057745 0.323594 0.040 Uiso 1 1 calc R . . . .
C8 C 0.07744(14) 0.16578(19) 0.38408(13) 0.0347(7) Uani 1 1 d . . . . .
C9 C 0.05540(15) 0.0954(2) 0.40745(15) 0.0416(8) Uani 1 1 d . . . . .
H9 H 0.073736 0.067478 0.438032 0.050 Uiso 1 1 calc R . . . .
C10 C 0.00094(15) 0.0753(2) 0.37619(16) 0.0483(9) Uani 1 1 d . . . . .
H10 H -0.022586 0.031445 0.382322 0.058 Uiso 1 1 calc R . . . .
C11 C -0.01186(15) 0.1322(2) 0.33450(16) 0.0461(9) Uani 1 1 d . . . . .
H11 H -0.045576 0.133063 0.308472 0.055 Uiso 1 1 calc R . . . .
C12 C 0.03483(14) 0.1880(2) 0.33857(14) 0.0372(7) Uani 1 1 d . . . . .
H12 H 0.037522 0.232031 0.315513 0.045 Uiso 1 1 calc R . . . .
C13 C 0.32666(14) 0.25643(18) 0.40720(15) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.326907 0.204701 0.397867 0.041 Uiso 0.5 1 calc R . P C 1
H13A H 0.326907 0.204701 0.397867 0.041 Uiso 0.5 1 calc R . P C 2
C14 C 0.37569(14) 0.2865(2) 0.43772(14) 0.0372(7) Uani 1 1 d . . . . .
H14 H 0.408692 0.255333 0.449059 0.045 Uiso 1 1 calc R . . . .
C15 C 0.37657(14) 0.36317(19) 0.45187(13) 0.0333(7) Uani 1 1 d . . . . .
C16 C 0.32660(15) 0.40602(18) 0.43509(14) 0.0366(7) Uani 1 1 d . . . . .
H16 H 0.325475 0.457674 0.444644 0.044 Uiso 1 1 calc R . . . .
C17 C 0.27791(14) 0.37409(18) 0.40430(13) 0.0334(7) Uani 1 1 d . . . . .
H17 H 0.244393 0.404470 0.392993 0.040 Uiso 0.5 1 calc R . P C 1
H17A H 0.244393 0.404470 0.392993 0.040 Uiso 0.5 1 calc R . P C 2
C18 C 0.43033(16) 0.3963(2) 0.48358(16) 0.0490(8) Uani 1 1 d . U . . .
H18A H 0.422621 0.395231 0.525691 0.073 Uiso 0.5 1 calc GR . P A 1
H18B H 0.436336 0.448051 0.470875 0.073 Uiso 0.5 1 calc GR . P A 1
H18C H 0.467019 0.367011 0.474812 0.073 Uiso 0.5 1 calc GR . P A 1
C19 C 0.26386(15) 0.36525(18) 0.24153(13) 0.0356(7) Uani 1 1 d . . . . .
H19 H 0.227830 0.391115 0.252606 0.043 Uiso 0.5 1 calc R . P C 1
H19A H 0.227830 0.391115 0.252606 0.043 Uiso 0.5 1 calc R . P C 2
C20 C 0.30186(16) 0.3955(2) 0.19798(15) 0.0418(8) Uani 1 1 d . . . . .
H20 H 0.291344 0.441356 0.179614 0.050 Uiso 1 1 calc R . . . .
C21 C 0.35502(16) 0.3579(2) 0.18195(14) 0.0425(8) Uani 1 1 d . . . . .
C22 C 0.37068(15) 0.2921(2) 0.21092(15) 0.0427(8) Uani 1 1 d . . . . .
H22 H 0.407740 0.267233 0.201636 0.051 Uiso 1 1 calc R . . . .
C23 C 0.33188(14) 0.26241(19) 0.25370(14) 0.0361(7) Uani 1 1 d . . . . .
H23 H 0.342563 0.217124 0.272770 0.043 Uiso 0.5 1 calc R . P C 1
H23A H 0.342563 0.217124 0.272770 0.043 Uiso 0.5 1 calc R . P C 2
C24 C 0.3953(2) 0.3868(3) 0.13232(18) 0.0653(10) Uani 1 1 d . U . . .
H24C H 0.386904 0.358159 0.096754 0.098 Uiso 0.5 1 calc GR . P B 2
H24A H 0.438365 0.380863 0.143020 0.098 Uiso 0.5 1 calc GR . P B 2
H24B H 0.386561 0.439753 0.125410 0.098 Uiso 0.5 1 calc GR . P B 2
C25 C 0.18068(14) 0.15161(17) 0.45970(13) 0.0329(7) Uani 1 1 d . . . . .
C26 C 0.23359(14) 0.11040(18) 0.44696(14) 0.0355(7) Uani 1 1 d . . . . .
H26 H 0.252208 0.114616 0.409685 0.043 Uiso 1 1 calc R . . . .
C27 C 0.25899(16) 0.06290(19) 0.48939(16) 0.0451(8) Uani 1 1 d . . . . .
H27 H 0.295051 0.035575 0.480814 0.054 Uiso 1 1 calc R . . . .
C28 C 0.23167(18) 0.0557(2) 0.54373(16) 0.0490(9) Uani 1 1 d . . . . .
H28 H 0.249014 0.023338 0.572081 0.059 Uiso 1 1 calc R . . . .
C29 C 0.17894(19) 0.0957(2) 0.55688(16) 0.0503(9) Uani 1 1 d . . . . .
H29 H 0.160163 0.090341 0.593987 0.060 Uiso 1 1 calc R . . . .
C30 C 0.15369(17) 0.1439(2) 0.51534(14) 0.0437(8) Uani 1 1 d . . . . .
H30 H 0.118049 0.171668 0.524616 0.052 Uiso 1 1 calc R . . . .
C31 C 0.11540(13) 0.25628(17) 0.21151(14) 0.0308(7) Uani 1 1 d . . . . .
C32 C 0.08535(16) 0.2356(2) 0.15914(15) 0.0400(8) Uani 1 1 d . . . . .
H32 H 0.095467 0.190078 0.140185 0.048 Uiso 1 1 calc R . . . .
C33 C 0.04078(17) 0.2826(2) 0.13553(17) 0.0533(10) Uani 1 1 d . . . . .
H33 H 0.019707 0.268063 0.101157 0.064 Uiso 1 1 calc R . . . .
C34 C 0.02702(19) 0.3507(3) 0.1620(2) 0.0652(12) Uani 1 1 d . . . . .
H34 H -0.003548 0.382115 0.145817 0.078 Uiso 1 1 calc R . . . .
C35 C 0.05789(17) 0.3728(2) 0.2121(2) 0.0599(11) Uani 1 1 d . . . . .
H35 H 0.049480 0.419995 0.229215 0.072 Uiso 1 1 calc R . . . .
C36 C 0.10149(14) 0.32529(19) 0.23732(16) 0.0409(8) Uani 1 1 d . . . . .
H36 H 0.121720 0.339997 0.272121 0.049 Uiso 1 1 calc R . . . .
C37 C 0.22724(13) 0.17664(18) 0.18592(13) 0.0319(7) Uani 1 1 d . . . . .
C38 C 0.23497(15) 0.2261(2) 0.13886(14) 0.0438(8) Uani 1 1 d . . . . .
H38 H 0.209643 0.269006 0.135379 0.053 Uiso 1 1 calc R . . . .
C39 C 0.28029(18) 0.2119(3) 0.09703(16) 0.0648(13) Uani 1 1 d . . . . .
H39 H 0.285423 0.245060 0.065011 0.078 Uiso 1 1 calc R . . . .
C40 C 0.31755(19) 0.1498(3) 0.10231(19) 0.0755(15) Uani 1 1 d . . . . .
H40 H 0.348560 0.140851 0.074208 0.091 Uiso 1 1 calc R . . . .
C41 C 0.30982(18) 0.1005(3) 0.1484(2) 0.0628(12) Uani 1 1 d . . . . .
H41 H 0.335290 0.057700 0.151403 0.075 Uiso 1 1 calc R . . . .
C42 C 0.26470(15) 0.1133(2) 0.19052(16) 0.0427(8) Uani 1 1 d . . . . .
H42 H 0.259518 0.079371 0.221993 0.051 Uiso 1 1 calc R . . . .
C43 C 0.12009(14) 0.29325(18) 0.44953(13) 0.0327(7) Uani 1 1 d . . . . .
C44 C 0.15974(15) 0.32678(19) 0.48994(13) 0.0380(7) Uani 1 1 d . . . . .
H44 H 0.200768 0.310010 0.492597 0.046 Uiso 1 1 calc R . . . .
C45 C 0.13966(18) 0.38446(19) 0.52629(14) 0.0445(8) Uani 1 1 d . . . . .
H45 H 0.166993 0.406765 0.553324 0.053 Uiso 1 1 calc R . . . .
C46 C 0.0796(2) 0.4092(2) 0.52283(17) 0.0550(10) Uani 1 1 d . . . . .
H46 H 0.065918 0.448586 0.547339 0.066 Uiso 1 1 calc R . . . .
C47 C 0.0396(2) 0.3762(3) 0.48351(19) 0.0687(13) Uani 1 1 d . . . . .
H47 H -0.001470 0.392840 0.481452 0.082 Uiso 1 1 calc R . . . .
C48 C 0.05961(17) 0.3184(2) 0.44676(16) 0.0517(10) Uani 1 1 d . . . . .
H48 H 0.032014 0.296160 0.419918 0.062 Uiso 1 1 calc R . . . .
S1 S 0.63653(4) 0.53325(6) 0.18058(5) 0.0537(2) Uani 1 1 d . . . . .
F7 F 0.52861(11) 0.51186(17) 0.13216(15) 0.0983(10) Uani 1 1 d . . . . .
F8 F 0.55386(13) 0.62764(17) 0.14277(19) 0.1193(13) Uani 1 1 d . . . . .
F9 F 0.59495(14) 0.5629(2) 0.07484(14) 0.1046(11) Uani 1 1 d . . . . .
O1 O 0.68200(12) 0.59117(16) 0.17071(12) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.60640(17) 0.5362(2) 0.23616(14) 0.0971(12) Uani 1 1 d . . . . .
O3 O 0.65327(16) 0.45912(18) 0.16073(18) 0.0954(12) Uani 1 1 d . . . . .
C49 C 0.57590(18) 0.5587(3) 0.1294(2) 0.0666(12) Uani 1 1 d . . . . .
C1A C 0.27800(11) 0.29933(14) 0.39023(11) 0.0252(5) Uiso 0.5 1 d . . P C 2
C2A C 0.27834(12) 0.29834(16) 0.26836(12) 0.0313(6) Uiso 0.5 1 d . . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3759(8) . ?
Pd1 P2 2.3264(7) . ?
Pd1 N1 2.095(2) . ?
Pd1 N2 2.074(3) . ?
Pd1 C1A 2.095(2) . ?
Pd1 C2A 2.074(3) . ?
Fe1 C3 2.008(3) . ?
Fe1 C4 2.033(3) . ?
Fe1 C5 2.058(3) . ?
Fe1 C6 2.056(3) . ?
Fe1 C7 2.030(3) . ?
Fe1 C8 2.026(3) . ?
Fe1 C9 2.043(3) . ?
Fe1 C10 2.050(3) . ?
Fe1 C11 2.053(3) . ?
Fe1 C12 2.026(3) . ?
P1 C8 1.808(3) . ?
P1 C25 1.826(3) . ?
P1 C43 1.838(3) . ?
P2 C3 1.801(3) . ?
P2 C31 1.812(3) . ?
P2 C37 1.830(3) . ?
F1 C18 1.310(6) . ?
F2 C18 1.304(6) . ?
F3 C18 1.315(6) . ?
F4 C24 1.306(6) . ?
F5 C24 1.287(6) . ?
F6 C24 1.366(6) . ?
N1 C13 1.356(4) . ?
N1 C17 1.361(4) . ?
N2 C19 1.368(4) . ?
N2 C23 1.365(4) . ?
C3 C4 1.431(4) . ?
C3 C7 1.430(4) . ?
C4 C5 1.415(5) . ?
C5 C6 1.407(5) . ?
C6 C7 1.420(4) . ?
C8 C9 1.436(5) . ?
C8 C12 1.441(4) . ?
C9 C10 1.423(5) . ?
C10 C11 1.409(5) . ?
C11 C12 1.418(5) . ?
C13 C14 1.376(4) . ?
C13 C1A 1.356(4) . ?
C14 C15 1.394(5) . ?
C15 C16 1.377(4) . ?
C15 C18 1.490(4) . ?
C16 C17 1.387(4) . ?
C17 C1A 1.361(4) . ?
C19 C20 1.394(4) . ?
C19 C2A 1.368(4) . ?
C20 C21 1.381(5) . ?
C21 C22 1.380(5) . ?
C21 C24 1.514(5) . ?
C22 C23 1.388(5) . ?
C23 C2A 1.365(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.374(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.384(5) . ?
C31 C32 1.403(4) . ?
C31 C36 1.388(4) . ?
C32 C33 1.383(5) . ?
C33 C34 1.380(6) . ?
C34 C35 1.375(6) . ?
C35 C36 1.389(5) . ?
C37 C38 1.391(5) . ?
C37 C42 1.388(5) . ?
C38 C39 1.389(5) . ?
C39 C40 1.371(7) . ?
C40 C41 1.372(7) . ?
C41 C42 1.387(5) . ?
C43 C44 1.390(4) . ?
C43 C48 1.386(5) . ?
C44 C45 1.383(4) . ?
C45 C46 1.377(5) . ?
C46 C47 1.374(6) . ?
C47 C48 1.390(5) . ?
S1 O1 1.440(3) . ?
S1 O2 1.421(3) . ?
S1 O3 1.434(3) . ?
S1 C49 1.811(5) . ?
F7 C49 1.320(5) . ?
F8 C49 1.345(5) . ?
F9 C49 1.307(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 P1 101.68(3) . . ?
N1 Pd1 P1 91.77(7) . . ?
N1 Pd1 P2 165.26(7) . . ?
N2 Pd1 P1 172.27(8) . . ?
N2 Pd1 P2 84.11(8) . . ?
N2 Pd1 C1A 83.07(10) . . ?
C1A Pd1 P1 91.77(7) . . ?
C1A Pd1 P2 165.26(7) . . ?
C2A Pd1 P1 172.27(8) . . ?
C2A Pd1 P2 84.11(8) . . ?
C2A Pd1 N1 83.07(10) . . ?
C3 Fe1 C4 41.48(11) . . ?
C3 Fe1 C5 68.81(12) . . ?
C3 Fe1 C6 69.04(13) . . ?
C3 Fe1 C7 41.46(12) . . ?
C3 Fe1 C8 111.60(12) . . ?
C3 Fe1 C9 143.93(13) . . ?
C3 Fe1 C10 173.15(14) . . ?
C3 Fe1 C11 133.19(14) . . ?
C3 Fe1 C12 107.35(13) . . ?
C4 Fe1 C5 40.48(13) . . ?
C4 Fe1 C6 68.30(14) . . ?
C4 Fe1 C9 174.57(13) . . ?
C4 Fe1 C10 134.02(13) . . ?
C4 Fe1 C11 108.12(14) . . ?
C6 Fe1 C5 40.01(14) . . ?
C7 Fe1 C4 69.19(13) . . ?
C7 Fe1 C5 68.13(13) . . ?
C7 Fe1 C6 40.67(12) . . ?
C7 Fe1 C9 114.71(14) . . ?
C7 Fe1 C10 145.27(15) . . ?
C7 Fe1 C11 174.16(15) . . ?
C8 Fe1 C4 142.19(13) . . ?
C8 Fe1 C5 176.12(14) . . ?
C8 Fe1 C6 136.23(13) . . ?
C8 Fe1 C7 109.45(12) . . ?
C8 Fe1 C9 41.33(13) . . ?
C8 Fe1 C10 69.14(14) . . ?
C8 Fe1 C11 69.24(13) . . ?
C9 Fe1 C5 136.33(14) . . ?
C9 Fe1 C6 111.88(14) . . ?
C9 Fe1 C10 40.68(14) . . ?
C9 Fe1 C11 68.35(14) . . ?
C10 Fe1 C5 110.95(14) . . ?
C10 Fe1 C6 115.48(15) . . ?
C10 Fe1 C11 40.18(15) . . ?
C11 Fe1 C5 113.48(14) . . ?
C11 Fe1 C6 143.93(14) . . ?
C12 Fe1 C4 111.13(14) . . ?
C12 Fe1 C5 142.18(14) . . ?
C12 Fe1 C6 175.38(13) . . ?
C12 Fe1 C7 134.71(13) . . ?
C12 Fe1 C8 41.66(12) . . ?
C12 Fe1 C9 69.15(14) . . ?
C12 Fe1 C10 68.40(15) . . ?
C12 Fe1 C11 40.67(14) . . ?
C8 P1 Pd1 119.23(10) . . ?
C8 P1 C25 102.37(15) . . ?
C8 P1 C43 103.08(14) . . ?
C25 P1 Pd1 114.72(10) . . ?
C25 P1 C43 101.64(14) . . ?
C43 P1 Pd1 113.59(11) . . ?
C3 P2 Pd1 115.37(10) . . ?
C3 P2 C31 107.31(14) . . ?
C3 P2 C37 101.83(14) . . ?
C31 P2 Pd1 112.83(10) . . ?
C31 P2 C37 103.78(14) . . ?
C37 P2 Pd1 114.49(9) . . ?
C13 N1 Pd1 116.9(2) . . ?
C13 N1 C17 118.6(3) . . ?
C17 N1 Pd1 123.2(2) . . ?
C19 N2 Pd1 119.5(2) . . ?
C23 N2 Pd1 121.1(2) . . ?
C23 N2 C19 119.4(3) . . ?
P2 C3 Fe1 122.66(15) . . ?
C4 C3 Fe1 70.17(17) . . ?
C4 C3 P2 129.1(2) . . ?
C7 C3 Fe1 70.06(17) . . ?
C7 C3 P2 123.4(2) . . ?
C7 C3 C4 107.5(3) . . ?
C3 C4 Fe1 68.34(17) . . ?
C5 C4 Fe1 70.72(19) . . ?
C5 C4 C3 107.7(3) . . ?
C4 C5 Fe1 68.81(18) . . ?
C6 C5 Fe1 69.93(19) . . ?
C6 C5 C4 108.8(3) . . ?
C5 C6 Fe1 70.07(19) . . ?
C5 C6 C7 108.2(3) . . ?
C7 C6 Fe1 68.66(18) . . ?
C3 C7 Fe1 68.47(16) . . ?
C6 C7 Fe1 70.67(18) . . ?
C6 C7 C3 107.9(3) . . ?
P1 C8 Fe1 122.75(16) . . ?
C9 C8 Fe1 69.97(18) . . ?
C9 C8 P1 126.9(3) . . ?
C9 C8 C12 106.8(3) . . ?
C12 C8 Fe1 69.17(17) . . ?
C12 C8 P1 126.2(3) . . ?
C8 C9 Fe1 68.69(18) . . ?
C10 C9 Fe1 69.94(19) . . ?
C10 C9 C8 108.0(3) . . ?
C9 C10 Fe1 69.37(18) . . ?
C11 C10 Fe1 70.01(19) . . ?
C11 C10 C9 108.6(3) . . ?
C10 C11 Fe1 69.81(19) . . ?
C10 C11 C12 108.3(3) . . ?
C12 C11 Fe1 68.63(18) . . ?
C8 C12 Fe1 69.17(18) . . ?
C11 C12 Fe1 70.7(2) . . ?
C11 C12 C8 108.3(3) . . ?
N1 C13 C14 121.8(3) . . ?
C1A C13 C14 121.8(3) . . ?
C13 C14 C15 120.2(3) . . ?
C14 C15 C18 120.3(3) . . ?
C16 C15 C14 117.5(3) . . ?
C16 C15 C18 122.2(3) . . ?
C15 C16 C17 120.9(3) . . ?
N1 C17 C16 120.9(3) . . ?
C1A C17 C16 120.9(3) . . ?
F1 C18 F3 106.5(5) . . ?
F1 C18 C15 111.5(4) . . ?
F2 C18 F1 106.7(5) . . ?
F2 C18 F3 108.2(4) . . ?
F2 C18 C15 112.9(4) . . ?
F3 C18 C15 110.7(4) . . ?
N2 C19 C20 120.8(3) . . ?
C2A C19 C20 120.8(3) . . ?
C21 C20 C19 119.7(3) . . ?
C20 C21 C24 121.0(4) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C24 119.8(4) . . ?
C21 C22 C23 120.2(3) . . ?
N2 C23 C22 120.7(3) . . ?
C2A C23 C22 120.7(3) . . ?
F4 C24 F6 105.6(5) . . ?
F4 C24 C21 110.7(4) . . ?
F5 C24 F4 110.5(4) . . ?
F5 C24 F6 108.3(5) . . ?
F5 C24 C21 112.3(4) . . ?
F6 C24 C21 109.3(4) . . ?
C26 C25 P1 119.9(2) . . ?
C26 C25 C30 118.8(3) . . ?
C30 C25 P1 121.3(2) . . ?
C25 C26 C27 120.0(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C30 119.9(3) . . ?
C29 C30 C25 120.6(3) . . ?
C32 C31 P2 122.1(2) . . ?
C36 C31 P2 118.8(2) . . ?
C36 C31 C32 119.0(3) . . ?
C33 C32 C31 119.7(3) . . ?
C34 C33 C32 120.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 120.0(4) . . ?
C31 C36 C35 120.4(3) . . ?
C38 C37 P2 121.6(3) . . ?
C42 C37 P2 118.4(3) . . ?
C42 C37 C38 119.7(3) . . ?
C39 C38 C37 119.7(4) . . ?
C40 C39 C38 120.2(4) . . ?
C39 C40 C41 120.3(4) . . ?
C40 C41 C42 120.5(4) . . ?
C41 C42 C37 119.6(4) . . ?
C44 C43 P1 119.5(2) . . ?
C48 C43 P1 121.8(2) . . ?
C48 C43 C44 118.6(3) . . ?
C45 C44 C43 120.9(3) . . ?
C46 C45 C44 119.9(3) . . ?
C47 C46 C45 119.9(3) . . ?
C46 C47 C48 120.4(4) . . ?
C43 C48 C47 120.3(3) . . ?
O1 S1 C49 102.74(18) . . ?
O2 S1 O1 115.3(2) . . ?
O2 S1 O3 115.4(2) . . ?
O2 S1 C49 103.1(2) . . ?
O3 S1 O1 115.4(2) . . ?
O3 S1 C49 102.1(2) . . ?
F7 C49 S1 112.2(3) . . ?
F7 C49 F8 106.4(3) . . ?
F8 C49 S1 109.8(4) . . ?
F9 C49 S1 113.1(3) . . ?
F9 C49 F7 109.0(4) . . ?
F9 C49 F8 105.9(4) . . ?
C13 C1A Pd1 116.9(2) . . ?
C13 C1A C17 118.6(3) . . ?
C17 C1A Pd1 123.2(2) . . ?
C19 C2A Pd1 119.5(2) . . ?
C23 C2A Pd1 121.1(2) . . ?
C23 C2A C19 119.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
