# 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 2020

####################################################################### 
# 
# 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_testa
_database_code_depnum_ccdc_archive 'CCDC 1995018'
loop_
_audit_author_name
_audit_author_address
'Mauricio Fuentealba'
;Pontificia Universidad Catolica de Valparaiso
Chile
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H39 Fe N2 O3 Pd Ru, F6 P'
_chemical_formula_sum            'C38 H39 F6 Fe N2 O3 P Pd Ru'
_chemical_formula_weight         980.00
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   12.2768(4)
_cell_length_b                   17.7955(5)
_cell_length_c                   16.8416(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.1540(10)
_cell_angle_gamma                90
_cell_volume                     3673.84(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0648 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5443
_reflns_number_total             7433
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.169
_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)+(0.0488P)²+13.8034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1215
_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, All O(H) groups
2. Restrained distances
 F3-F4 \\sim F3-F6 \\sim F3-F1 \\sim F3-F2 \\sim F1A-F5A \\sim F1A-F4A \\sim
F1A-F2A \\sim F1A-F3A \\sim F5A-
 F6A \\sim F5A-F4A \\sim F5A-F2A \\sim F4-F6 \\sim F4-F5 \\sim F4-F1 \\sim
F6A-F4A \\sim F6A-F2A \\sim F6A-F3A
 \\sim F6-F5 \\sim F6-F2 \\sim F4A-F3A \\sim F2A-F3A \\sim F5-F1 \\sim F5-F2
\\sim F1-F2
 with sigma of 0.04
 P1-F3 \\sim P1-F1A \\sim P1-F5A \\sim P1-F4 \\sim P1-F6A \\sim P1-F6 \\sim
P1-F4A \\sim P1-F2A \\sim P1-F5 ~
 P1-F1 \\sim P1-F2 \\sim P1-F3A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 Fe1-C4 \\sim Fe1-C4A
 with sigma of 0.04
 Fe1-C3 \\sim Fe1-C3A
 with sigma of 0.04
 Fe1-C2 \\sim Fe1-C2A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1-C1A
 with sigma of 0.04
 Fe1-C5 \\sim Fe1-C5A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 C4-C1 \\sim C4A-C1A
 with sigma of 0.04
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F4A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F2)
\\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C5)
4. Others
 Sof(F3A)=Sof(F6A)=Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F5A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(F4)=Sof(F5)=Sof(F3)=Sof(F6)=FVAR(1)
 Fixed Sof: C4(0.5) H4(0.5) C3(0.5) H3A(0.5) C2(0.5) H2(0.5) C1(0.5) H1(0.5)
 C5(0.5) H5(0.5) C3A(0.5) H3AA(0.5) C2A(0.5) H2A(0.5) C1A(0.5) H1A(0.5)
 C5A(0.5) H5A(0.5) C4A(0.5) H4A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C24(H24), C25(H25), C22(H22), C15(H15), C6(H6), C18(H18),
 C19(H19), C9(H9), C12(H12), C16(H16), C7(H7), C8(H8), C4(H4), C3(H3A), C2(H2),
 C1(H1), C5(H5), C3A(H3AA), C2A(H2A), C1A(H1A), C5A(H5A), C4A(H4A)
5.c Fitted pentagon refined as free rotating group:
 C4(C3,C2,C1,C5)
5.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C), C34(H34A,H34B,H34C)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
Ru1 Ru 0.65894(3) 0.60688(2) 0.31740(2) 0.02960(12) Uani 1 1 d . . . . .
Pd1 Pd 0.60759(3) 0.38305(2) 0.44883(2) 0.02973(11) Uani 1 1 d . . . . .
Fe1 Fe 0.34949(7) 0.10704(4) 0.40457(5) 0.03779(19) Uani 1 1 d D . . . .
O1 O 0.5235(3) 0.29936(19) 0.3957(2) 0.0369(8) Uani 1 1 d . . . . .
N2 N 0.6868(4) 0.4641(2) 0.5062(3) 0.0376(10) Uani 1 1 d . . . . .
O2 O 0.5173(3) 0.45518(19) 0.3787(2) 0.0370(8) Uani 1 1 d . . . . .
N1 N 0.7017(4) 0.3173(2) 0.5157(2) 0.0350(10) Uani 1 1 d . . . . .
C28 C 0.5342(4) 0.5272(3) 0.3780(3) 0.0341(11) Uani 1 1 d . . . . .
C27 C 0.4859(4) 0.5699(3) 0.3127(3) 0.0370(12) Uani 1 1 d . . . . .
H27 H 0.450916 0.544190 0.270524 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6026(4) 0.5690(3) 0.4344(3) 0.0338(11) Uani 1 1 d . . . . .
C26 C 0.4893(4) 0.6490(3) 0.3096(4) 0.0425(13) Uani 1 1 d . . . . .
H26 H 0.453606 0.674786 0.267721 0.051 Uiso 1 1 calc R . . . .
C13 C 0.6906(4) 0.2443(3) 0.5206(3) 0.0351(11) Uani 1 1 d . . . . .
C10 C 0.4699(4) 0.1766(3) 0.3676(3) 0.0367(12) Uani 1 1 d . . . . .
C29 C 0.8324(4) 0.5763(3) 0.3104(3) 0.0415(13) Uani 1 1 d . . . . .
C24 C 0.6048(4) 0.6493(3) 0.4314(3) 0.0389(12) Uani 1 1 d . . . . .
H24 H 0.645047 0.675838 0.470483 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5470(5) 0.6884(3) 0.3705(4) 0.0455(14) Uani 1 1 d . . . . .
H25 H 0.546914 0.740675 0.370374 0.055 Uiso 1 1 calc R . . . .
C11 C 0.5369(4) 0.2298(3) 0.4167(3) 0.0341(11) Uani 1 1 d . . . . .
C22 C 0.6742(5) 0.5347(3) 0.4960(3) 0.0398(13) Uani 1 1 d . . . . .
H22 H 0.713671 0.566651 0.530478 0.048 Uiso 1 1 calc R . . . .
C15 C 0.8731(5) 0.1847(3) 0.5495(3) 0.0430(13) Uani 1 1 d . . . . .
H15 H 0.891953 0.199810 0.499159 0.052 Uiso 1 1 calc R . . . .
C33 C 0.7672(4) 0.5351(3) 0.2523(3) 0.0394(12) Uani 1 1 d . . . . .
C30 C 0.8200(5) 0.6547(3) 0.2932(4) 0.0444(14) Uani 1 1 d . . . . .
O3 O 1.0031(4) 0.0919(3) 0.7198(3) 0.0665(13) Uani 1 1 d . . . . .
H3 H 0.985247 0.090025 0.765939 0.100 Uiso 1 1 calc GR . . . .
C6 C 0.3683(5) 0.1939(3) 0.3262(3) 0.0444(14) Uani 1 1 d . . . . .
H6 H 0.332699 0.240056 0.326191 0.053 Uiso 1 1 calc R . . . .
C17 C 0.9224(5) 0.1260(3) 0.6738(3) 0.0425(13) Uani 1 1 d . . . . .
C31 C 0.7463(5) 0.6619(3) 0.2250(3) 0.0409(13) Uani 1 1 d . . . . .
C32 C 0.7143(5) 0.5877(3) 0.1989(3) 0.0432(13) Uani 1 1 d . . . . .
C14 C 0.7699(4) 0.2010(3) 0.5741(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C 0.8206(5) 0.1407(3) 0.6987(3) 0.0489(15) Uani 1 1 d . . . . .
H18 H 0.802368 0.126370 0.749345 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7937(5) 0.3587(3) 0.5558(4) 0.0542(16) Uani 1 1 d . . . . .
H20A H 0.854869 0.360171 0.521766 0.065 Uiso 1 1 calc R . . . .
H20B H 0.817051 0.333369 0.604828 0.065 Uiso 1 1 calc R . . . .
C19 C 0.7437(5) 0.1774(3) 0.6481(3) 0.0457(14) Uani 1 1 d . . . . .
H19 H 0.673862 0.185780 0.664857 0.055 Uiso 1 1 calc R . . . .
C9 C 0.4936(5) 0.0996(3) 0.3514(4) 0.0465(14) Uani 1 1 d . . . . .
H9 H 0.554600 0.073101 0.371015 0.056 Uiso 1 1 calc R . . . .
C12 C 0.6098(5) 0.2036(3) 0.4760(3) 0.0406(13) Uani 1 1 d . . . . .
H12 H 0.604816 0.152695 0.487925 0.049 Uiso 1 1 calc R . . . .
C16 C 0.9484(5) 0.1467(3) 0.5977(3) 0.0431(13) Uani 1 1 d . . . . .
H16 H 1.016384 0.134826 0.579429 0.052 Uiso 1 1 calc R . . . .
C37 C 0.6406(6) 0.5682(4) 0.1282(4) 0.0643(19) Uani 1 1 d . . . . .
H37A H 0.606429 0.520555 0.136848 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.682464 0.565186 0.081778 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.585587 0.606218 0.120470 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.7645(6) 0.4516(3) 0.2451(5) 0.0611(18) Uani 1 1 d . . . . .
H38A H 0.752244 0.429829 0.295992 0.092 Uiso 1 1 calc GR . . . .
H38B H 0.832912 0.434094 0.227138 0.092 Uiso 1 1 calc GR . . . .
H38C H 0.706672 0.437159 0.207536 0.092 Uiso 1 1 calc GR . . . .
C36 C 0.7135(6) 0.7349(4) 0.1866(4) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.655242 0.726401 0.147308 0.102 Uiso 1 1 calc GR . . . .
H36B H 0.774860 0.756220 0.161674 0.102 Uiso 1 1 calc GR . . . .
H36C H 0.689522 0.768984 0.226255 0.102 Uiso 1 1 calc GR . . . .
P1 P 1.08077(14) 0.33745(10) 0.37818(10) 0.0516(4) Uani 1 1 d D . . . .
C7 C 0.3319(6) 0.1290(4) 0.2855(4) 0.0574(17) Uani 1 1 d . . . . .
H7 H 0.267702 0.124998 0.253771 0.069 Uiso 1 1 calc R . . . .
C8 C 0.4080(6) 0.0708(4) 0.3004(4) 0.0602(19) Uani 1 1 d . . . . .
H8 H 0.402982 0.022153 0.280337 0.072 Uiso 1 1 calc R . . . .
F2 F 1.0651(7) 0.4016(4) 0.4430(4) 0.103(2) Uani 0.704(4) 1 d D U P A 1
F1 F 1.1960(6) 0.3222(5) 0.4214(6) 0.120(3) Uani 0.704(4) 1 d D U P A 1
F4 F 1.1117(7) 0.2802(4) 0.3149(4) 0.113(2) Uani 0.704(4) 1 d D U P A 1
F5 F 1.1312(7) 0.4050(4) 0.3314(5) 0.116(3) Uani 0.704(4) 1 d D U P A 1
F3 F 1.0314(8) 0.2725(5) 0.4244(6) 0.135(3) Uani 0.704(4) 1 d D U P A 1
F6 F 0.9681(7) 0.3579(5) 0.3396(7) 0.135(3) Uani 0.704(4) 1 d D U P A 1
C21 C 0.7583(6) 0.4365(3) 0.5735(4) 0.0536(16) Uani 1 1 d . . . . .
H21A H 0.718964 0.436890 0.621926 0.064 Uiso 1 1 calc R . . . .
H21B H 0.821434 0.468934 0.581203 0.064 Uiso 1 1 calc R . . . .
C35 C 0.8800(6) 0.7172(4) 0.3352(5) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.833726 0.760673 0.336266 0.110 Uiso 1 1 calc GR . . . .
H35B H 0.944184 0.729168 0.307642 0.110 Uiso 1 1 calc GR . . . .
H35C H 0.900639 0.702145 0.388628 0.110 Uiso 1 1 calc GR . . . .
C34 C 0.9067(5) 0.5435(5) 0.3744(4) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.916529 0.578857 0.417208 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.976065 0.532479 0.353374 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.875309 0.498079 0.393665 0.101 Uiso 1 1 calc GR . . . .
C4 C 0.3555(12) 0.0383(10) 0.5018(10) 0.059(3) Uani 0.5 1 d D . P B 1
H4 H 0.412354 0.006094 0.517492 0.070 Uiso 0.5 1 calc R . P B 1
C3 C 0.2636(17) 0.0198(7) 0.4507(10) 0.059(3) Uani 0.5 1 d DG . P B 1
H3A H 0.249692 -0.026713 0.426998 0.070 Uiso 0.5 1 calc R . P B 1
C2 C 0.1967(8) 0.0846(14) 0.4421(9) 0.059(3) Uani 0.5 1 d DG . P B 1
H2 H 0.131211 0.088124 0.411788 0.070 Uiso 0.5 1 calc R . P B 1
C1 C 0.2472(17) 0.1433(6) 0.4879(11) 0.059(3) Uani 0.5 1 d DG . P B 1
H1 H 0.220649 0.191904 0.492881 0.070 Uiso 0.5 1 calc R . P B 1
C5 C 0.3454(14) 0.1146(11) 0.5248(7) 0.059(3) Uani 0.5 1 d DG . P B 1
H5 H 0.394405 0.141207 0.558210 0.070 Uiso 0.5 1 calc R . P B 1
F3A F 1.0593(16) 0.2498(7) 0.3684(12) 0.135(3) Uani 0.296(4) 1 d D U P A 2
F6A F 0.9609(10) 0.3449(11) 0.4067(12) 0.135(3) Uani 0.296(4) 1 d D U P A 2
F4A F 1.0286(16) 0.3426(10) 0.2920(7) 0.113(2) Uani 0.296(4) 1 d D U P A 2
F1A F 1.2007(9) 0.3336(11) 0.3579(11) 0.120(3) Uani 0.296(4) 1 d D U P A 2
F2A F 1.1228(15) 0.3170(9) 0.4657(7) 0.103(2) Uani 0.296(4) 1 d D U P A 2
F5A F 1.0933(16) 0.4216(6) 0.3928(12) 0.116(3) Uani 0.296(4) 1 d D U P A 2
C3A C 0.2168(17) 0.0461(13) 0.4377(9) 0.064(4) Uani 0.5 1 d D . P B 2
H3AA H 0.167312 0.020619 0.403668 0.077 Uiso 0.5 1 calc R . P B 2
C2A C 0.2069(14) 0.1209(11) 0.4632(12) 0.059(4) Uani 0.5 1 d D . P B 2
H2A H 0.149992 0.153668 0.449168 0.071 Uiso 0.5 1 calc R . P B 2
C1A C 0.299(2) 0.1373(9) 0.5141(9) 0.056(4) Uani 0.5 1 d D . P B 2
H1A H 0.314113 0.182929 0.539236 0.067 Uiso 0.5 1 calc R . P B 2
C5A C 0.3641(12) 0.0724(16) 0.5200(9) 0.069(5) Uani 0.5 1 d D . P B 2
H5A H 0.429290 0.067419 0.550345 0.083 Uiso 0.5 1 calc R . P B 2
C4A C 0.314(2) 0.0166(8) 0.4723(13) 0.067(5) Uani 0.5 1 d D . P B 2
H4A H 0.340567 -0.031699 0.464890 0.080 Uiso 0.5 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C28 2.360(5) . ?
Ru1 C27 2.221(5) . ?
Ru1 C23 2.228(5) . ?
Ru1 C26 2.211(5) . ?
Ru1 C29 2.208(5) . ?
Ru1 C24 2.200(5) . ?
Ru1 C25 2.220(5) . ?
Ru1 C33 2.182(5) . ?
Ru1 C30 2.211(5) . ?
Ru1 C31 2.170(5) . ?
Ru1 C32 2.170(5) . ?
Pd1 O1 1.996(3) . ?
Pd1 N2 1.963(4) . ?
Pd1 O2 2.031(3) . ?
Pd1 N1 1.956(4) . ?
Fe1 C10 2.050(5) . ?
Fe1 C9 2.031(6) . ?
Fe1 C7 2.043(6) . ?
Fe1 C8 2.037(6) . ?
Fe1 C4 2.042(13) . ?
Fe1 C3 2.054(13) . ?
Fe1 C2 2.052(12) . ?
Fe1 C1 2.039(12) . ?
Fe1 C5 2.033(12) . ?
Fe1 C1A 2.049(12) . ?
Fe1 C5A 2.037(13) . ?
Fe1 C4A 2.034(12) . ?
O1 C11 1.295(6) . ?
N2 C22 1.276(7) . ?
N2 C21 1.479(7) . ?
O2 C28 1.299(6) . ?
N1 C13 1.310(6) . ?
N1 C20 1.481(7) . ?
C28 C27 1.438(7) . ?
C28 C23 1.440(7) . ?
C27 C26 1.409(7) . ?
C23 C24 1.430(7) . ?
C23 C22 1.456(7) . ?
C26 C25 1.401(8) . ?
C13 C14 1.501(7) . ?
C13 C12 1.412(7) . ?
C10 C11 1.479(7) . ?
C10 C6 1.428(8) . ?
C10 C9 1.429(8) . ?
C29 C33 1.431(8) . ?
C29 C30 1.431(8) . ?
C29 C34 1.491(8) . ?
C24 C25 1.401(8) . ?
C11 C12 1.385(7) . ?
C15 C14 1.386(8) . ?
C15 C16 1.374(8) . ?
C33 C32 1.430(8) . ?
C33 C38 1.490(8) . ?
C30 C31 1.428(8) . ?
C30 C35 1.491(8) . ?
O3 C17 1.365(7) . ?
C6 C7 1.405(8) . ?
C17 C18 1.366(9) . ?
C17 C16 1.386(8) . ?
C31 C32 1.439(8) . ?
C31 C36 1.498(8) . ?
C32 C37 1.497(8) . ?
C14 C19 1.371(7) . ?
C18 C19 1.397(8) . ?
C20 C21 1.485(9) . ?
C9 C8 1.417(9) . ?
P1 F2 1.598(6) . ?
P1 F1 1.578(7) . ?
P1 F4 1.536(6) . ?
P1 F5 1.582(6) . ?
P1 F3 1.537(7) . ?
P1 F6 1.540(7) . ?
P1 F3A 1.589(12) . ?
P1 F6A 1.579(12) . ?
P1 F4A 1.556(11) . ?
P1 F1A 1.531(11) . ?
P1 F2A 1.578(11) . ?
P1 F5A 1.524(11) . ?
C7 C8 1.408(10) . ?
C4 C3 1.4200 . ?
C4 C5 1.4200 . ?
C3 C2 1.4200 . ?
C2 C1 1.4200 . ?
C1 C5 1.4200 . ?
C3A C2A 1.406(15) . ?
C3A C4A 1.402(15) . ?
C2A C1A 1.412(15) . ?
C1A C5A 1.404(15) . ?
C5A C4A 1.398(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Ru1 C28 36.42(18) . . ?
C27 Ru1 C23 66.4(2) . . ?
C23 Ru1 C28 36.44(18) . . ?
C26 Ru1 C28 66.28(19) . . ?
C26 Ru1 C27 37.08(19) . . ?
C26 Ru1 C23 79.5(2) . . ?
C26 Ru1 C25 36.9(2) . . ?
C29 Ru1 C28 121.7(2) . . ?
C29 Ru1 C27 148.1(2) . . ?
C29 Ru1 C23 108.7(2) . . ?
C29 Ru1 C26 171.5(2) . . ?
C29 Ru1 C25 143.4(2) . . ?
C29 Ru1 C30 37.8(2) . . ?
C24 Ru1 C28 66.03(19) . . ?
C24 Ru1 C27 78.4(2) . . ?
C24 Ru1 C23 37.66(19) . . ?
C24 Ru1 C26 66.8(2) . . ?
C24 Ru1 C29 118.0(2) . . ?
C24 Ru1 C25 37.0(2) . . ?
C24 Ru1 C30 110.2(2) . . ?
C25 Ru1 C28 77.73(19) . . ?
C25 Ru1 C27 66.2(2) . . ?
C25 Ru1 C23 67.2(2) . . ?
C33 Ru1 C28 107.06(19) . . ?
C33 Ru1 C27 114.6(2) . . ?
C33 Ru1 C23 119.6(2) . . ?
C33 Ru1 C26 140.1(2) . . ?
C33 Ru1 C29 38.0(2) . . ?
C33 Ru1 C24 149.4(2) . . ?
C33 Ru1 C25 173.1(2) . . ?
C33 Ru1 C30 63.7(2) . . ?
C30 Ru1 C28 156.8(2) . . ?
C30 Ru1 C27 166.1(2) . . ?
C30 Ru1 C23 127.1(2) . . ?
C30 Ru1 C26 135.1(2) . . ?
C30 Ru1 C25 113.7(2) . . ?
C31 Ru1 C28 159.9(2) . . ?
C31 Ru1 C27 128.1(2) . . ?
C31 Ru1 C23 163.7(2) . . ?
C31 Ru1 C26 107.8(2) . . ?
C31 Ru1 C29 63.7(2) . . ?
C31 Ru1 C24 131.0(2) . . ?
C31 Ru1 C25 109.6(2) . . ?
C31 Ru1 C33 64.2(2) . . ?
C31 Ru1 C30 38.0(2) . . ?
C32 Ru1 C28 123.1(2) . . ?
C32 Ru1 C27 105.5(2) . . ?
C32 Ru1 C23 153.3(2) . . ?
C32 Ru1 C26 109.9(2) . . ?
C32 Ru1 C29 63.9(2) . . ?
C32 Ru1 C24 169.0(2) . . ?
C32 Ru1 C25 134.8(2) . . ?
C32 Ru1 C33 38.4(2) . . ?
C32 Ru1 C30 64.1(2) . . ?
C32 Ru1 C31 38.7(2) . . ?
O1 Pd1 O2 87.62(14) . . ?
N2 Pd1 O1 177.08(17) . . ?
N2 Pd1 O2 93.51(16) . . ?
N1 Pd1 O1 94.96(16) . . ?
N1 Pd1 N2 84.00(18) . . ?
N1 Pd1 O2 176.75(16) . . ?
C10 Fe1 C3 164.8(7) . . ?
C10 Fe1 C2 153.8(7) . . ?
C9 Fe1 C10 41.0(2) . . ?
C9 Fe1 C7 68.1(3) . . ?
C9 Fe1 C8 40.8(3) . . ?
C9 Fe1 C4 108.7(4) . . ?
C9 Fe1 C3 126.5(6) . . ?
C9 Fe1 C2 163.1(7) . . ?
C9 Fe1 C1 155.3(7) . . ?
C9 Fe1 C5 120.9(5) . . ?
C9 Fe1 C1A 136.7(7) . . ?
C9 Fe1 C5A 111.6(5) . . ?
C9 Fe1 C4A 114.5(5) . . ?
C7 Fe1 C10 68.0(2) . . ?
C7 Fe1 C3 119.1(5) . . ?
C7 Fe1 C2 106.9(4) . . ?
C7 Fe1 C1A 144.3(8) . . ?
C8 Fe1 C10 68.6(2) . . ?
C8 Fe1 C7 40.4(3) . . ?
C8 Fe1 C4 120.1(5) . . ?
C8 Fe1 C3 107.4(4) . . ?
C8 Fe1 C2 125.1(6) . . ?
C8 Fe1 C1 162.3(7) . . ?
C8 Fe1 C1A 175.3(8) . . ?
C8 Fe1 C5A 135.2(8) . . ?
C4 Fe1 C10 127.6(5) . . ?
C4 Fe1 C7 154.0(6) . . ?
C4 Fe1 C3 40.6(2) . . ?
C4 Fe1 C2 68.3(3) . . ?
C2 Fe1 C3 40.5(2) . . ?
C1 Fe1 C10 120.0(5) . . ?
C1 Fe1 C7 125.4(6) . . ?
C1 Fe1 C4 68.5(2) . . ?
C1 Fe1 C3 68.3(2) . . ?
C1 Fe1 C2 40.6(2) . . ?
C5 Fe1 C10 108.7(3) . . ?
C5 Fe1 C7 163.4(7) . . ?
C5 Fe1 C8 155.3(7) . . ?
C5 Fe1 C4 40.8(2) . . ?
C5 Fe1 C3 68.4(3) . . ?
C5 Fe1 C2 68.5(2) . . ?
C5 Fe1 C1 40.8(2) . . ?
C1A Fe1 C10 111.9(4) . . ?
C5A Fe1 C10 116.4(6) . . ?
C5A Fe1 C7 173.3(9) . . ?
C5A Fe1 C1A 40.2(5) . . ?
C4A Fe1 C10 145.9(8) . . ?
C4A Fe1 C7 133.4(8) . . ?
C4A Fe1 C8 109.2(5) . . ?
C4A Fe1 C1A 67.6(5) . . ?
C4A Fe1 C5A 40.2(5) . . ?
C11 O1 Pd1 122.3(3) . . ?
C22 N2 Pd1 127.1(4) . . ?
C22 N2 C21 119.5(5) . . ?
C21 N2 Pd1 112.9(3) . . ?
C28 O2 Pd1 123.2(3) . . ?
C13 N1 Pd1 124.8(4) . . ?
C13 N1 C20 122.9(5) . . ?
C20 N1 Pd1 112.1(3) . . ?
O2 C28 Ru1 134.8(4) . . ?
O2 C28 C27 118.0(5) . . ?
O2 C28 C23 126.2(5) . . ?
C27 C28 Ru1 66.5(3) . . ?
C27 C28 C23 115.6(4) . . ?
C23 C28 Ru1 66.8(3) . . ?
C28 C27 Ru1 77.1(3) . . ?
C26 C27 Ru1 71.1(3) . . ?
C26 C27 C28 123.0(5) . . ?
C28 C23 Ru1 76.8(3) . . ?
C28 C23 C22 124.1(5) . . ?
C24 C23 Ru1 70.1(3) . . ?
C24 C23 C28 120.3(5) . . ?
C24 C23 C22 115.6(5) . . ?
C22 C23 Ru1 123.5(4) . . ?
C27 C26 Ru1 71.8(3) . . ?
C25 C26 Ru1 71.9(3) . . ?
C25 C26 C27 119.2(5) . . ?
N1 C13 C14 118.8(5) . . ?
N1 C13 C12 123.2(5) . . ?
C12 C13 C14 118.0(5) . . ?
C11 C10 Fe1 127.2(4) . . ?
C6 C10 Fe1 69.8(3) . . ?
C6 C10 C11 125.3(5) . . ?
C6 C10 C9 107.2(5) . . ?
C9 C10 Fe1 68.8(3) . . ?
C9 C10 C11 127.4(5) . . ?
C33 C29 Ru1 70.0(3) . . ?
C33 C29 C34 126.1(6) . . ?
C30 C29 Ru1 71.2(3) . . ?
C30 C29 C33 108.2(5) . . ?
C30 C29 C34 125.5(6) . . ?
C34 C29 Ru1 127.7(4) . . ?
C23 C24 Ru1 72.2(3) . . ?
C25 C24 Ru1 72.3(3) . . ?
C25 C24 C23 120.9(5) . . ?
C26 C25 Ru1 71.2(3) . . ?
C26 C25 C24 120.2(5) . . ?
C24 C25 Ru1 70.7(3) . . ?
O1 C11 C10 113.6(4) . . ?
O1 C11 C12 126.0(5) . . ?
C12 C11 C10 120.3(5) . . ?
N2 C22 C23 124.9(5) . . ?
C16 C15 C14 121.5(5) . . ?
C29 C33 Ru1 72.0(3) . . ?
C29 C33 C38 125.2(6) . . ?
C32 C33 Ru1 70.3(3) . . ?
C32 C33 C29 108.2(5) . . ?
C32 C33 C38 126.4(6) . . ?
C38 C33 Ru1 127.8(4) . . ?
C29 C30 Ru1 71.0(3) . . ?
C29 C30 C35 126.0(6) . . ?
C31 C30 Ru1 69.4(3) . . ?
C31 C30 C29 107.8(5) . . ?
C31 C30 C35 126.0(6) . . ?
C35 C30 Ru1 128.6(4) . . ?
C10 C6 Fe1 69.5(3) . . ?
C7 C6 Fe1 69.5(3) . . ?
C7 C6 C10 107.8(6) . . ?
O3 C17 C18 123.9(5) . . ?
O3 C17 C16 116.5(5) . . ?
C18 C17 C16 119.6(5) . . ?
C30 C31 Ru1 72.5(3) . . ?
C30 C31 C32 108.3(5) . . ?
C30 C31 C36 124.6(6) . . ?
C32 C31 Ru1 70.6(3) . . ?
C32 C31 C36 127.0(6) . . ?
C36 C31 Ru1 124.7(4) . . ?
C33 C32 Ru1 71.3(3) . . ?
C33 C32 C31 107.5(5) . . ?
C33 C32 C37 125.6(6) . . ?
C31 C32 Ru1 70.7(3) . . ?
C31 C32 C37 126.8(6) . . ?
C37 C32 Ru1 124.2(4) . . ?
C15 C14 C13 120.1(5) . . ?
C19 C14 C13 121.8(5) . . ?
C19 C14 C15 118.1(5) . . ?
C17 C18 C19 120.1(5) . . ?
N1 C20 C21 109.3(5) . . ?
C14 C19 C18 120.9(6) . . ?
C10 C9 Fe1 70.2(3) . . ?
C8 C9 Fe1 69.9(4) . . ?
C8 C9 C10 108.1(6) . . ?
C11 C12 C13 128.2(5) . . ?
C15 C16 C17 119.7(5) . . ?
F1 P1 F2 87.0(4) . . ?
F1 P1 F5 89.7(5) . . ?
F4 P1 F2 172.1(5) . . ?
F4 P1 F1 87.5(5) . . ?
F4 P1 F5 92.3(4) . . ?
F4 P1 F3 88.4(5) . . ?
F4 P1 F6 96.6(5) . . ?
F5 P1 F2 82.1(4) . . ?
F3 P1 F2 97.2(5) . . ?
F3 P1 F1 90.3(5) . . ?
F3 P1 F5 179.3(5) . . ?
F3 P1 F6 91.2(5) . . ?
F6 P1 F2 88.9(5) . . ?
F6 P1 F1 175.7(5) . . ?
F6 P1 F5 88.7(5) . . ?
F6A P1 F3A 87.8(9) . . ?
F4A P1 F3A 84.5(9) . . ?
F4A P1 F6A 86.3(9) . . ?
F4A P1 F2A 169.0(9) . . ?
F1A P1 F3A 95.1(9) . . ?
F1A P1 F6A 174.7(10) . . ?
F1A P1 F4A 98.4(9) . . ?
F1A P1 F2A 85.9(8) . . ?
F2A P1 F3A 85.1(8) . . ?
F2A P1 F6A 89.9(9) . . ?
F5A P1 F3A 174.9(10) . . ?
F5A P1 F6A 87.5(9) . . ?
F5A P1 F4A 97.3(9) . . ?
F5A P1 F1A 89.5(9) . . ?
F5A P1 F2A 92.9(9) . . ?
C6 C7 Fe1 70.4(3) . . ?
C6 C7 C8 109.1(6) . . ?
C8 C7 Fe1 69.6(4) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 Fe1 70.0(4) . . ?
C7 C8 C9 107.8(6) . . ?
N2 C21 C20 108.9(5) . . ?
C3 C4 Fe1 70.1(5) . . ?
C3 C4 C5 108.0 . . ?
C5 C4 Fe1 69.3(5) . . ?
C4 C3 Fe1 69.3(5) . . ?
C2 C3 Fe1 69.7(5) . . ?
C2 C3 C4 108.0 . . ?
C3 C2 Fe1 69.8(5) . . ?
C1 C2 Fe1 69.2(5) . . ?
C1 C2 C3 108.0 . . ?
C2 C1 Fe1 70.2(5) . . ?
C5 C1 Fe1 69.4(5) . . ?
C5 C1 C2 108.0 . . ?
C4 C5 Fe1 70.0(5) . . ?
C1 C5 Fe1 69.8(5) . . ?
C1 C5 C4 108.0 . . ?
C2A C3A Fe1 70.6(7) . . ?
C4A C3A Fe1 69.0(7) . . ?
C4A C3A C2A 108.3(12) . . ?
C3A C2A Fe1 69.6(7) . . ?
C3A C2A C1A 107.5(11) . . ?
C1A C2A Fe1 69.1(7) . . ?
C2A C1A Fe1 70.8(7) . . ?
C5A C1A Fe1 69.5(7) . . ?
C5A C1A C2A 107.9(11) . . ?
C1A C5A Fe1 70.4(7) . . ?
C4A C5A Fe1 69.8(7) . . ?
C4A C5A C1A 108.3(12) . . ?
C3A C4A Fe1 71.0(7) . . ?
C5A C4A Fe1 70.0(7) . . ?
C5A C4A C3A 108.1(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.82 2.08 2.801(6) 146.6 4_666 yes

_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_SC1263
_database_code_depnum_ccdc_archive 'CCDC 1996185'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2020-04-10 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H24 Fe N2 O5 Pd, H2 O'
_chemical_formula_sum            'C29 H26 Fe N2 O6 Pd'
_chemical_formula_weight         660.77
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


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

_cell_length_a                   7.2722(3)
_cell_length_b                   12.5064(5)
_cell_length_c                   14.6658(6)
_cell_angle_alpha                101.630(2)
_cell_angle_beta                 90.256(2)
_cell_angle_gamma                102.051(2)
_cell_volume                     1276.15(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    5258
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.21
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0852206
_diffrn_orient_matrix_UB_21      0.0452166
_diffrn_orient_matrix_UB_31      0.1025193
_diffrn_orient_matrix_UB_12      0.0452473
_diffrn_orient_matrix_UB_22      -0.0147706
_diffrn_orient_matrix_UB_32      0.0686939
_diffrn_orient_matrix_UB_13      0.0350039
_diffrn_orient_matrix_UB_23      0.0598180
_diffrn_orient_matrix_UB_33      0.0073652


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             668
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.948

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0340
_diffrn_reflns_av_uneti/neti     0.0477
_diffrn_reflns_number            16153
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             5788
_reflns_number_gt                4554
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR97 (A. Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.1893P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5788
_refine_ls_number_parameters     364
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.095

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

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
Fe1 Fe -0.48189(7) 0.24835(5) 0.04488(3) 0.03249(14) Uani 1 1 d . . . . .
Pd1 Pd 0.04808(3) 0.30207(2) 0.35320(2) 0.02258(9) Uani 1 1 d . . . . .
C1 C -0.6842(7) 0.3359(5) 0.0305(4) 0.0692(15) Uani 1 1 d . . . . .
H1 H -0.682629 0.386749 -0.009834 0.083 Uiso 1 1 calc R U . . .
C2 C -0.6089(7) 0.3641(5) 0.1218(4) 0.0698(16) Uani 1 1 d . . . . .
H2 H -0.545837 0.436429 0.153872 0.084 Uiso 1 1 calc R U . . .
C3 C -0.6427(6) 0.2672(6) 0.1575(3) 0.0677(17) Uani 1 1 d . . . . .
H3 H -0.607474 0.262554 0.218767 0.081 Uiso 1 1 calc R U . . .
C4 C -0.7386(6) 0.1761(5) 0.0873(4) 0.0602(13) Uani 1 1 d . . . . .
H4 H -0.778577 0.100432 0.092841 0.072 Uiso 1 1 calc R U . . .
C5 C -0.7625(6) 0.2212(5) 0.0073(3) 0.0559(13) Uani 1 1 d . . . . .
H5 H -0.820891 0.180800 -0.051118 0.067 Uiso 1 1 calc R U . . .
C6 C -0.2043(5) 0.3233(3) 0.0516(3) 0.0335(8) Uani 1 1 d . . . . .
H6 H -0.148396 0.395316 0.086896 0.040 Uiso 1 1 calc R U . . .
C7 C -0.2791(6) 0.2998(3) -0.0414(3) 0.0385(9) Uani 1 1 d . . . . .
H7 H -0.281882 0.352867 -0.079201 0.046 Uiso 1 1 calc R U . . .
C8 C -0.3491(5) 0.1827(3) -0.0680(2) 0.0341(8) Uani 1 1 d . . . . .
H8 H -0.408085 0.143592 -0.126611 0.041 Uiso 1 1 calc R U . . .
C9 C -0.3158(5) 0.1344(3) 0.0082(2) 0.0285(7) Uani 1 1 d . . . . .
H9 H -0.347603 0.057013 0.009201 0.034 Uiso 1 1 calc R U . . .
C10 C -0.2264(4) 0.2216(3) 0.0833(2) 0.0247(7) Uani 1 1 d . . . . .
C11 C -0.1578(4) 0.2076(3) 0.1749(2) 0.0225(7) Uani 1 1 d . . . . .
O1 O -0.0619(3) 0.29898(18) 0.22718(15) 0.0242(5) Uani 1 1 d . . . . .
C12 C -0.1900(5) 0.1014(3) 0.1945(2) 0.0250(7) Uani 1 1 d . . . . .
H12 H -0.272566 0.044248 0.151670 0.030 Uiso 1 1 calc R U . . .
C13 C -0.1144(5) 0.0686(3) 0.2704(2) 0.0247(7) Uani 1 1 d . . . . .
C14 C -0.1378(5) -0.0541(3) 0.2638(2) 0.0257(7) Uani 1 1 d . . . . .
C15 C -0.3170(5) -0.1222(3) 0.2664(2) 0.0276(7) Uani 1 1 d . . . . .
H15 H -0.423343 -0.089144 0.277266 0.033 Uiso 1 1 calc R U . . .
C16 C -0.3400(5) -0.2372(3) 0.2531(2) 0.0312(8) Uani 1 1 d . . . . .
H16 H -0.461974 -0.282276 0.254691 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1869(5) -0.2867(3) 0.2376(2) 0.0301(8) Uani 1 1 d . . . . .
C18 C -0.0074(5) -0.2205(3) 0.2367(2) 0.0307(8) Uani 1 1 d . . . . .
H18 H 0.098865 -0.253902 0.227426 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0147(5) -0.1059(3) 0.2492(3) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.137181 -0.061242 0.247906 0.039 Uiso 1 1 calc R U . . .
O3 O -0.2178(4) -0.4009(2) 0.22370(19) 0.0371(6) Uani 1 1 d . . . . .
H3O H -0.119(6) -0.420(4) 0.218(3) 0.044 Uiso 1 1 d . U . . .
N1 N -0.0188(4) 0.1399(2) 0.34234(19) 0.0260(6) Uani 1 1 d . . . . .
C20 C 0.0746(6) 0.1033(3) 0.4158(2) 0.0338(8) Uani 1 1 d . . . . .
H20A H 0.199711 0.090564 0.396194 0.041 Uiso 1 1 calc R U . . .
H20B H -0.001573 0.032339 0.427341 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0968(5) 0.1935(3) 0.5043(2) 0.0295(8) Uani 1 1 d . . . . .
H21A H -0.021983 0.186394 0.537506 0.035 Uiso 1 1 calc R U . . .
H21B H 0.197795 0.185385 0.546299 0.035 Uiso 1 1 calc R U . . .
N2 N 0.1449(4) 0.3033(2) 0.47821(19) 0.0256(6) Uani 1 1 d . . . . .
C22 C 0.2260(5) 0.3907(3) 0.5395(2) 0.0266(7) Uani 1 1 d . . . . .
H22 H 0.261508 0.378870 0.598504 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2668(5) 0.5038(3) 0.5264(2) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.2241(4) 0.5372(3) 0.4419(2) 0.0258(7) Uani 1 1 d . . . . .
O2 O 0.1351(3) 0.46809(19) 0.36719(16) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.3539(5) 0.5875(3) 0.6029(2) 0.0301(8) Uani 1 1 d . . . . .
H24 H 0.381243 0.566060 0.659200 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4000(5) 0.6981(3) 0.5989(2) 0.0320(8) Uani 1 1 d . . . . .
H25 H 0.455797 0.752748 0.651813 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3638(5) 0.7292(3) 0.5155(2) 0.0280(7) Uani 1 1 d . . . . .
C27 C 0.2781(5) 0.6497(3) 0.4382(2) 0.0271(7) Uani 1 1 d . . . . .
H27 H 0.256138 0.672708 0.381975 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4139(5) 0.8490(3) 0.5100(3) 0.0300(8) Uani 1 1 d . . . . .
O4 O 0.4901(4) 0.9219(2) 0.57747(18) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.3743(4) 0.8713(2) 0.43039(19) 0.0418(7) Uani 1 1 d . . . . .
H5O H 0.414(6) 0.937(4) 0.433(3) 0.050 Uiso 1 1 d . U . . .
OW1 O 0.1172(4) 0.5356(2) 0.20658(18) 0.0388(6) Uani 1 1 d D . . . .
HW1 H 0.137(6) 0.516(4) 0.2588(19) 0.050 Uiso 1 1 d D . . . .
HW2 H 0.139(6) 0.484(3) 0.162(2) 0.050 Uiso 1 1 d D . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Fe1 C3 2.031(4) . ?
Fe1 C2 2.032(5) . ?
Fe1 C6 2.033(4) . ?
Fe1 C7 2.034(4) . ?
Fe1 C8 2.035(4) . ?
Fe1 C1 2.042(5) . ?
Fe1 C9 2.048(3) . ?
Fe1 C10 2.051(3) . ?
Fe1 C5 2.051(4) . ?
Fe1 C4 2.055(4) . ?
Pd1 N2 1.957(3) . ?
Pd1 N1 1.958(3) . ?
Pd1 O1 2.000(2) . ?
Pd1 O2 2.008(2) . ?
C1 C2 1.393(7) . ?
C1 C5 1.399(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.417(5) . ?
C6 C10 1.419(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.486(4) . ?
C11 O1 1.300(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.409(4) . ?
C12 H12 0.9500 . ?
C13 N1 1.321(4) . ?
C13 C14 1.491(4) . ?
C14 C19 1.393(5) . ?
C14 C15 1.405(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 O3 1.371(4) . ?
C17 C18 1.394(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O3 H3O 0.80(4) . ?
N1 C20 1.468(4) . ?
C20 C21 1.521(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N2 1.473(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
N2 C22 1.297(4) . ?
C22 C23 1.435(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(5) . ?
C23 C28 1.438(5) . ?
C28 O2 1.321(4) . ?
C28 C27 1.391(5) . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 C29 1.485(5) . ?
C27 H27 0.9500 . ?
C29 O4 1.240(4) . ?
C29 O5 1.298(4) . ?
O5 H5O 0.81(5) . ?
OW1 HW1 0.869(19) . ?
OW1 HW2 0.864(19) . ?

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
C3 Fe1 C2 40.0(2) . . ?
C3 Fe1 C6 121.85(18) . . ?
C2 Fe1 C6 105.1(2) . . ?
C3 Fe1 C7 155.1(2) . . ?
C2 Fe1 C7 118.4(2) . . ?
C6 Fe1 C7 40.76(14) . . ?
C3 Fe1 C8 163.7(2) . . ?
C2 Fe1 C8 154.7(2) . . ?
C6 Fe1 C8 68.48(15) . . ?
C7 Fe1 C8 40.78(15) . . ?
C3 Fe1 C1 66.9(2) . . ?
C2 Fe1 C1 40.0(2) . . ?
C6 Fe1 C1 120.7(2) . . ?
C7 Fe1 C1 104.5(2) . . ?
C8 Fe1 C1 120.7(2) . . ?
C3 Fe1 C9 127.9(2) . . ?
C2 Fe1 C9 161.74(19) . . ?
C6 Fe1 C9 68.17(14) . . ?
C7 Fe1 C9 68.33(15) . . ?
C8 Fe1 C9 40.55(14) . . ?
C1 Fe1 C9 158.14(19) . . ?
C3 Fe1 C10 109.94(16) . . ?
C2 Fe1 C10 123.27(18) . . ?
C6 Fe1 C10 40.66(13) . . ?
C7 Fe1 C10 68.74(14) . . ?
C8 Fe1 C10 68.72(14) . . ?
C1 Fe1 C10 157.8(2) . . ?
C9 Fe1 C10 40.76(13) . . ?
C3 Fe1 C5 67.94(17) . . ?
C2 Fe1 C5 67.9(2) . . ?
C6 Fe1 C5 156.75(19) . . ?
C7 Fe1 C5 121.40(17) . . ?
C8 Fe1 C5 107.82(16) . . ?
C1 Fe1 C5 40.0(2) . . ?
C9 Fe1 C5 124.89(18) . . ?
C10 Fe1 C5 161.39(19) . . ?
C3 Fe1 C4 40.8(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C6 Fe1 C4 159.48(18) . . ?
C7 Fe1 C4 159.64(19) . . ?
C8 Fe1 C4 125.76(19) . . ?
C1 Fe1 C4 67.6(2) . . ?
C9 Fe1 C4 111.70(18) . . ?
C10 Fe1 C4 125.55(18) . . ?
C5 Fe1 C4 40.64(19) . . ?
N2 Pd1 N1 84.18(11) . . ?
N2 Pd1 O1 177.58(10) . . ?
N1 Pd1 O1 95.01(10) . . ?
N2 Pd1 O2 93.31(10) . . ?
N1 Pd1 O2 175.97(10) . . ?
O1 Pd1 O2 87.61(9) . . ?
C2 C1 C5 109.5(5) . . ?
C2 C1 Fe1 69.6(3) . . ?
C5 C1 Fe1 70.4(3) . . ?
C2 C1 H1 125.2 . . ?
C5 C1 H1 125.2 . . ?
Fe1 C1 H1 126.4 . . ?
C3 C2 C1 107.6(5) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 125.1 . . ?
C2 C3 C4 109.1(5) . . ?
C2 C3 Fe1 70.0(3) . . ?
C4 C3 Fe1 70.5(2) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
Fe1 C3 H3 125.6 . . ?
C3 C4 C5 106.2(5) . . ?
C3 C4 Fe1 68.7(3) . . ?
C5 C4 Fe1 69.6(3) . . ?
C3 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 107.5(4) . . ?
C1 C5 Fe1 69.7(3) . . ?
C4 C5 Fe1 69.8(2) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 108.8(3) . . ?
C7 C6 Fe1 69.7(2) . . ?
C10 C6 Fe1 70.3(2) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 H6 125.6 . . ?
Fe1 C6 H6 126.0 . . ?
C6 C7 C8 107.7(3) . . ?
C6 C7 Fe1 69.6(2) . . ?
C8 C7 Fe1 69.6(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 70.2(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe1 69.2(2) . . ?
C10 C9 Fe1 69.74(19) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 C9 106.9(3) . . ?
C6 C10 C11 126.5(3) . . ?
C9 C10 C11 126.4(3) . . ?
C6 C10 Fe1 69.0(2) . . ?
C9 C10 Fe1 69.50(19) . . ?
C11 C10 Fe1 129.6(2) . . ?
O1 C11 C12 126.5(3) . . ?
O1 C11 C10 114.3(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 O1 Pd1 122.1(2) . . ?
C11 C12 C13 127.6(3) . . ?
C11 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
N1 C13 C12 123.5(3) . . ?
N1 C13 C14 120.2(3) . . ?
C12 C13 C14 116.2(3) . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C13 121.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O3 C17 C16 118.2(3) . . ?
O3 C17 C18 122.0(3) . . ?
C16 C17 C18 119.8(3) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 121.8(3) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C17 O3 H3O 110(3) . . ?
C13 N1 C20 122.3(3) . . ?
C13 N1 Pd1 124.6(2) . . ?
C20 N1 Pd1 112.4(2) . . ?
N1 C20 C21 108.8(3) . . ?
N1 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
N1 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C21 C20 108.3(3) . . ?
N2 C21 H21A 110.0 . . ?
C20 C21 H21A 110.0 . . ?
N2 C21 H21B 110.0 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C22 N2 C21 119.8(3) . . ?
C22 N2 Pd1 126.3(2) . . ?
C21 N2 Pd1 113.4(2) . . ?
N2 C22 C23 125.9(3) . . ?
N2 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
C24 C23 C22 116.9(3) . . ?
C24 C23 C28 118.3(3) . . ?
C22 C23 C28 124.7(3) . . ?
O2 C28 C27 117.4(3) . . ?
O2 C28 C23 124.3(3) . . ?
C27 C28 C23 118.3(3) . . ?
C28 O2 Pd1 125.4(2) . . ?
C25 C24 C23 122.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 C29 119.8(3) . . ?
C25 C26 C29 119.3(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O4 C29 O5 122.9(3) . . ?
O4 C29 C26 121.4(3) . . ?
O5 C29 C26 115.7(3) . . ?
C29 O5 H5O 108(3) . . ?
HW1 OW1 HW2 108(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.1(5) . . . . ?
Fe1 C1 C2 C3 -60.3(3) . . . . ?
C5 C1 C2 Fe1 59.2(3) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
Fe1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 Fe1 60.6(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Fe1 C3 C4 C5 -59.7(3) . . . . ?
C2 C3 C4 Fe1 59.6(3) . . . . ?
C2 C1 C5 C4 1.1(5) . . . . ?
Fe1 C1 C5 C4 59.8(3) . . . . ?
C2 C1 C5 Fe1 -58.7(3) . . . . ?
C3 C4 C5 C1 -0.6(5) . . . . ?
Fe1 C4 C5 C1 -59.7(3) . . . . ?
C3 C4 C5 Fe1 59.2(3) . . . . ?
C10 C6 C7 C8 0.2(4) . . . . ?
Fe1 C6 C7 C8 -59.4(3) . . . . ?
C10 C6 C7 Fe1 59.6(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
Fe1 C7 C8 C9 -59.9(2) . . . . ?
C6 C7 C8 Fe1 59.4(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
Fe1 C8 C9 C10 -58.9(2) . . . . ?
C7 C8 C9 Fe1 59.5(3) . . . . ?
C7 C6 C10 C9 0.2(4) . . . . ?
Fe1 C6 C10 C9 59.4(2) . . . . ?
C7 C6 C10 C11 176.4(3) . . . . ?
Fe1 C6 C10 C11 -124.4(3) . . . . ?
C7 C6 C10 Fe1 -59.2(3) . . . . ?
C8 C9 C10 C6 -0.5(4) . . . . ?
Fe1 C9 C10 C6 -59.1(2) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
Fe1 C9 C10 C11 124.7(3) . . . . ?
C8 C9 C10 Fe1 58.6(2) . . . . ?
C6 C10 C11 O1 -3.1(5) . . . . ?
C9 C10 C11 O1 172.4(3) . . . . ?
Fe1 C10 C11 O1 -95.0(3) . . . . ?
C6 C10 C11 C12 -179.3(3) . . . . ?
C9 C10 C11 C12 -3.9(5) . . . . ?
Fe1 C10 C11 C12 88.7(4) . . . . ?
C12 C11 O1 Pd1 -3.5(4) . . . . ?
C10 C11 O1 Pd1 -179.37(19) . . . . ?
O1 C11 C12 C13 -5.5(6) . . . . ?
C10 C11 C12 C13 170.2(3) . . . . ?
C11 C12 C13 N1 9.6(5) . . . . ?
C11 C12 C13 C14 -166.9(3) . . . . ?
N1 C13 C14 C19 -68.1(4) . . . . ?
C12 C13 C14 C19 108.6(4) . . . . ?
N1 C13 C14 C15 115.9(4) . . . . ?
C12 C13 C14 C15 -67.5(4) . . . . ?
C19 C14 C15 C16 -1.1(5) . . . . ?
C13 C14 C15 C16 175.1(3) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 O3 -179.1(3) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
O3 C17 C18 C19 178.7(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C14 0.6(5) . . . . ?
C15 C14 C19 C18 0.6(5) . . . . ?
C13 C14 C19 C18 -175.5(3) . . . . ?
C12 C13 N1 C20 -173.6(3) . . . . ?
C14 C13 N1 C20 2.7(5) . . . . ?
C12 C13 N1 Pd1 -3.8(5) . . . . ?
C14 C13 N1 Pd1 172.5(2) . . . . ?
C13 N1 C20 C21 -156.0(3) . . . . ?
Pd1 N1 C20 C21 33.1(4) . . . . ?
N1 C20 C21 N2 -38.6(4) . . . . ?
C20 C21 N2 C22 -159.0(3) . . . . ?
C20 C21 N2 Pd1 27.9(3) . . . . ?
C21 N2 C22 C23 -174.6(3) . . . . ?
Pd1 N2 C22 C23 -2.4(5) . . . . ?
N2 C22 C23 C24 179.1(3) . . . . ?
N2 C22 C23 C28 -0.3(6) . . . . ?
C24 C23 C28 O2 -176.6(3) . . . . ?
C22 C23 C28 O2 2.8(5) . . . . ?
C24 C23 C28 C27 2.8(5) . . . . ?
C22 C23 C28 C27 -177.8(3) . . . . ?
C27 C28 O2 Pd1 178.4(2) . . . . ?
C23 C28 O2 Pd1 -2.2(5) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C24 C25 C26 C29 -179.8(3) . . . . ?
O2 C28 C27 C26 176.6(3) . . . . ?
C23 C28 C27 C26 -2.9(5) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C29 C26 C27 C28 -178.0(3) . . . . ?
C27 C26 C29 O4 179.9(3) . . . . ?
C25 C26 C29 O4 1.2(5) . . . . ?
C27 C26 C29 O5 -0.7(5) . . . . ?
C25 C26 C29 O5 -179.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
# Hydrogen bonding scheme
# -----------------------
#
# D       H       A       D-H         H...A       D...A      D-H...A   symm publ
# ------------------------------------------------------------------------------
O3 H3O OW1 0.80(4) 1.91(4) 2.713(4) 178(5) 1_545 yes
O5 H5O O4 0.81(5) 1.79(5) 2.594(4) 172(5) 2_676 yes
OW1 HW1 O2 0.869(19) 1.81(2) 2.669(3) 170(4) . yes

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: renum.res
#...............................................................................


