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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_pd_dppf_8hq
_database_code_depnum_ccdc_archive 'CCDC 1963631'
loop_
_audit_author_name
_audit_author_address
'Esteban Rodriguez'
;Universidad de la Republica
Uruguay
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H34 Fe N O P2 Pd, 1(F6 P)'
_chemical_formula_sum            'C43 H34 F6 Fe N O P3 Pd'
_chemical_formula_weight         949.87
_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'

_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                   10.6523(4)
_cell_length_b                   27.2163(9)
_cell_length_c                   16.1957(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.2970(10)
_cell_angle_gamma                90
_cell_volume                     4604.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.578
_cell_measurement_theta_min      5.934
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71524
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         2.902
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7530
_reflns_number_total             8442
_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       'APEX 2 v2014.5-0 (Bruker AXS)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00131(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+9.4793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P3A \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
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 0.005 and sigma
for terminal atoms of 0.01
Uanis(P3) = Uanis(P3A)
3. Rigid body (RIGU) restrains
 P3, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P3A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{P3, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.01, 1-3: 0.04
{P3, F2, F3, F4, F5, F6, F1} sigma for 1-2: 0.01, 1-3: 0.04
{P3, F3, F4, F5, F6, F1, F2} sigma for 1-2: 0.01, 1-3: 0.04
as
{P3A, F1A, F2A, F3A, F4A, F5A, F6A}
5. Others
 Sof(P3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P3)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F1)=Sof(F2)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 CA(HA), CB(HB), CD(HD), CC(HC), C0A(H0A), C0B(H0B), C0C(H0C), C0D(H0D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C1B(H1B), C2B(H2B), C1C(H1C),
 C2C(H2C), C1D(H1D), C2D(H2D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1H(H1H),
  C2H(H2H), C1I(H1I), C2I(H2I), C1J(H1J), C2J(H2J), C1K(H1K), C2K(H2K),
 C1L(H1L), C2L(H2L)
;
_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
CA C 0.1389(3) 0.69784(11) 0.0076(2) 0.0354(7) Uani 1 1 d . . . . .
HA H 0.1885 0.7100 0.0611 0.042 Uiso 1 1 calc R . . . .
CB C 0.0772(3) 0.65531(13) -0.1174(2) 0.0372(7) Uani 1 1 d . . . . .
HB H 0.0768 0.6329 -0.1648 0.045 Uiso 1 1 calc R . . . .
CD C 0.0137(3) 0.71316(13) -0.0308(2) 0.0435(8) Uani 1 1 d . . . . .
HD H -0.0388 0.7371 -0.0076 0.052 Uiso 1 1 calc R . . . .
CC C -0.0228(3) 0.68766(13) -0.1071(2) 0.0439(8) Uani 1 1 d . . . . .
HC H -0.1059 0.6905 -0.1455 0.053 Uiso 1 1 calc R . . . .
N1 N 0.5186(3) 0.61876(11) 0.24544(18) 0.0454(7) Uani 1 1 d . . . . .
C1 C 0.5025(4) 0.59956(18) 0.3148(3) 0.0625(11) Uani 1 1 d . . . . .
H1 H 0.4294 0.5808 0.3144 0.075 Uiso 1 1 calc R . . . .
O1 O 0.5672(2) 0.65413(11) 0.09784(16) 0.0530(7) Uani 1 1 d . . . . .
P1 P 0.32780(7) 0.62834(3) -0.01991(5) 0.02839(17) Uani 1 1 d . . . . .
Fe1 Fe 0.02076(4) 0.63862(2) -0.00720(3) 0.02828(11) Uani 1 1 d . . . . .
Pd1 Pd 0.40760(2) 0.62008(2) 0.12041(2) 0.03181(9) Uani 1 1 d . . . . .
C2 C 0.5894(6) 0.6054(2) 0.3917(3) 0.0845(16) Uani 1 1 d . . . . .
H2 H 0.5735 0.5906 0.4405 0.101 Uiso 1 1 calc R . . . .
P2 P 0.22667(8) 0.58900(3) 0.15617(5) 0.02933(17) Uani 1 1 d . . . . .
C3 C 0.6966(5) 0.6328(2) 0.3941(3) 0.0817(16) Uani 1 1 d . . . . .
H3 H 0.7545 0.6369 0.4446 0.098 Uiso 1 1 calc R . . . .
C4 C 0.7199(4) 0.65490(18) 0.3204(3) 0.0643(12) Uani 1 1 d . . . . .
C5 C 0.8251(4) 0.68474(19) 0.3179(3) 0.0738(15) Uani 1 1 d . . . . .
H5 H 0.8865 0.6901 0.3663 0.089 Uiso 1 1 calc R . . . .
C6 C 0.8375(4) 0.70629(18) 0.2428(4) 0.0709(14) Uani 1 1 d . . . . .
H6 H 0.9065 0.7271 0.2419 0.085 Uiso 1 1 calc R . . . .
C7 C 0.7499(4) 0.69784(16) 0.1686(3) 0.0603(11) Uani 1 1 d . . . . .
H7 H 0.7605 0.7134 0.1193 0.072 Uiso 1 1 calc R . . . .
C8 C 0.6455(3) 0.66609(14) 0.1671(3) 0.0481(9) Uani 1 1 d . . . . .
C9 C 0.6285(3) 0.64653(14) 0.2448(2) 0.0462(9) Uani 1 1 d . . . . .
C0A C -0.0340(3) 0.62120(12) 0.1034(2) 0.0343(7) Uani 1 1 d . . . . .
H0A H -0.0331 0.6433 0.1513 0.041 Uiso 1 1 calc R . . . .
C1A C 0.4374(3) 0.66356(12) -0.0699(2) 0.0358(7) Uani 1 1 d . . . . .
C2A C 0.2034(3) 0.62490(12) 0.2470(2) 0.0353(7) Uani 1 1 d . . . . .
C0B C 0.0279(3) 0.56464(11) 0.0120(2) 0.0332(7) Uani 1 1 d . . . . .
H0B H 0.0781 0.5409 -0.0136 0.040 Uiso 1 1 calc R . . . .
C1B C 0.4297(4) 0.71382(15) -0.0719(3) 0.0630(12) Uani 1 1 d . . . . .
H1B H 0.3664 0.7297 -0.0498 0.076 Uiso 1 1 calc R . . . .
C2B C 0.2181(4) 0.67552(14) 0.2444(2) 0.0499(9) Uani 1 1 d . . . . .
H2B H 0.2409 0.6901 0.1976 0.060 Uiso 1 1 calc R . . . .
C0C C -0.1007(3) 0.57922(13) -0.0203(2) 0.0399(8) Uani 1 1 d . . . . .
H0C H -0.1534 0.5679 -0.0733 0.048 Uiso 1 1 calc R . . . .
C1C C 0.5165(5) 0.74103(18) -0.1068(4) 0.0923(19) Uani 1 1 d . . . . .
H1C H 0.5114 0.7751 -0.1080 0.111 Uiso 1 1 calc R . . . .
C2C C 0.1989(4) 0.70443(16) 0.3115(3) 0.0628(12) Uani 1 1 d . . . . .
H2C H 0.2064 0.7384 0.3085 0.075 Uiso 1 1 calc R . . . .
C0D C -0.1390(3) 0.61338(12) 0.0352(2) 0.0368(7) Uani 1 1 d . . . . .
H0D H -0.2224 0.6298 0.0272 0.044 Uiso 1 1 calc R . . . .
C1D C 0.6092(5) 0.7177(2) -0.1396(4) 0.0863(17) Uani 1 1 d . . . . .
H1D H 0.6665 0.7360 -0.1636 0.104 Uiso 1 1 calc R . . . .
C2D C 0.1694(4) 0.68355(17) 0.3814(3) 0.0618(11) Uani 1 1 d . . . . .
H2D H 0.1588 0.7031 0.4266 0.074 Uiso 1 1 calc R . . . .
C1E C 0.6183(4) 0.66761(18) -0.1373(3) 0.0637(12) Uani 1 1 d . . . . .
H1E H 0.6822 0.6519 -0.1590 0.076 Uiso 1 1 calc R . . . .
C2E C 0.1555(5) 0.63399(18) 0.3852(3) 0.0698(13) Uani 1 1 d . . . . .
H2E H 0.1351 0.6199 0.4332 0.084 Uiso 1 1 calc R . . . .
C1F C 0.5323(3) 0.64053(15) -0.1025(3) 0.0495(9) Uani 1 1 d . . . . .
H1F H 0.5383 0.6064 -0.1010 0.059 Uiso 1 1 calc R . . . .
C2F C 0.1714(4) 0.60413(16) 0.3183(2) 0.0572(11) Uani 1 1 d . . . . .
H2F H 0.1606 0.5703 0.3214 0.069 Uiso 1 1 calc R . . . .
C1G C 0.3094(3) 0.57097(12) -0.0778(2) 0.0341(7) Uani 1 1 d . . . . .
C2G C 0.2393(3) 0.52554(12) 0.1913(2) 0.0360(7) Uani 1 1 d . . . . .
C1H C 0.2728(4) 0.57117(15) -0.1652(2) 0.0491(9) Uani 1 1 d . . . . .
H1H H 0.2577 0.6007 -0.1943 0.059 Uiso 1 1 calc R . . . .
C2H C 0.3558(4) 0.50147(14) 0.2064(2) 0.0476(9) Uani 1 1 d . . . . .
H2H H 0.4271 0.5167 0.1925 0.057 Uiso 1 1 calc R . . . .
C1I C 0.2589(4) 0.5268(2) -0.2087(3) 0.0705(13) Uani 1 1 d . . . . .
H1I H 0.2317 0.5268 -0.2669 0.085 Uiso 1 1 calc R . . . .
C2I C 0.3675(5) 0.45494(16) 0.2418(3) 0.0659(12) Uani 1 1 d . . . . .
H2I H 0.4462 0.4390 0.2518 0.079 Uiso 1 1 calc R . . . .
C1J C 0.2849(5) 0.48275(18) -0.1666(4) 0.0738(14) Uani 1 1 d . . . . .
H1J H 0.2753 0.4533 -0.1963 0.089 Uiso 1 1 calc R . . . .
C2J C 0.2614(5) 0.43251(16) 0.2623(3) 0.0684(13) Uani 1 1 d . . . . .
H2J H 0.2696 0.4018 0.2881 0.082 Uiso 1 1 calc R . . . .
C1K C 0.3249(4) 0.48258(14) -0.0811(3) 0.0615(12) Uani 1 1 d . . . . .
H1K H 0.3442 0.4530 -0.0529 0.074 Uiso 1 1 calc R . . . .
C2K C 0.1442(5) 0.45506(15) 0.2451(3) 0.0578(11) Uani 1 1 d . . . . .
H2K H 0.0728 0.4393 0.2577 0.069 Uiso 1 1 calc R . . . .
C1L C 0.3368(3) 0.52637(13) -0.0362(3) 0.0454(8) Uani 1 1 d . . . . .
H1L H 0.3633 0.5259 0.0220 0.055 Uiso 1 1 calc R . . . .
C2L C 0.1322(4) 0.50131(13) 0.2089(2) 0.0459(8) Uani 1 1 d . . . . .
H2L H 0.0523 0.5163 0.1962 0.055 Uiso 1 1 calc R . . . .
C0P C 0.0702(3) 0.59117(11) 0.08918(19) 0.0307(6) Uani 1 1 d . . . . .
C1P C 0.1799(3) 0.66130(11) -0.04528(18) 0.0282(6) Uani 1 1 d . . . . .
P3 P -0.0495(10) 0.3333(3) 0.3707(5) 0.0771(6) Uani 0.177(3) 1 d D U P A 1
F3 F -0.097(2) 0.3873(5) 0.3809(15) 0.147(7) Uani 0.177(3) 1 d D U P A 1
F4 F 0.0524(18) 0.3556(8) 0.3219(13) 0.116(6) Uani 0.177(3) 1 d D U P A 1
F5 F -0.1511(15) 0.3273(7) 0.2867(8) 0.107(5) Uani 0.177(3) 1 d D U P A 1
F6 F 0.004(2) 0.2794(5) 0.3672(14) 0.109(7) Uani 0.177(3) 1 d D U P A 1
F1 F -0.1500(18) 0.3122(8) 0.4208(12) 0.129(8) Uani 0.177(3) 1 d D U P A 1
F2 F 0.047(2) 0.3421(10) 0.4571(10) 0.157(12) Uani 0.177(3) 1 d D U P A 1
P3A P 0.0281(2) 0.33450(7) 0.37763(9) 0.0771(6) Uani 0.823(3) 1 d D U P A 2
F1A F -0.0445(7) 0.3362(2) 0.4523(3) 0.1306(18) Uani 0.823(3) 1 d D U P A 2
F2A F 0.1138(5) 0.38029(16) 0.4131(3) 0.1287(18) Uani 0.823(3) 1 d D U P A 2
F3A F -0.0705(5) 0.37100(19) 0.3227(3) 0.1247(17) Uani 0.823(3) 1 d D U P A 2
F4A F 0.1036(5) 0.33169(19) 0.3024(2) 0.1102(15) Uani 0.823(3) 1 d D U P A 2
F5A F -0.0534(6) 0.2885(2) 0.3391(4) 0.1275(19) Uani 0.823(3) 1 d D U P A 2
F6A F 0.1324(4) 0.30020(16) 0.4324(3) 0.1095(14) Uani 0.823(3) 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
CA HA 0.9800 . ?
CA CD 1.419(5) . ?
CA Fe1 2.030(3) . ?
CA C1P 1.435(4) . ?
CB HB 0.9800 . ?
CB CC 1.416(5) . ?
CB Fe1 2.042(3) . ?
CB C1P 1.444(4) . ?
CD HD 0.9800 . ?
CD CC 1.404(5) . ?
CD Fe1 2.063(3) . ?
CC HC 0.9800 . ?
CC Fe1 2.079(3) . ?
N1 C1 1.281(5) . ?
N1 Pd1 2.136(3) . ?
N1 C9 1.395(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.408(6) . ?
O1 Pd1 2.032(2) . ?
O1 C8 1.302(4) . ?
P1 Pd1 2.2763(8) . ?
P1 C1A 1.818(3) . ?
P1 C1G 1.812(3) . ?
P1 C1P 1.790(3) . ?
Fe1 C0A 2.046(3) . ?
Fe1 C0B 2.037(3) . ?
Fe1 C0C 2.055(3) . ?
Fe1 C0D 2.073(3) . ?
Fe1 C0P 2.015(3) . ?
Fe1 C1P 2.011(3) . ?
Pd1 P2 2.2810(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(8) . ?
P2 C2A 1.822(3) . ?
P2 C2G 1.815(3) . ?
P2 C0P 1.803(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(7) . ?
C4 C5 1.391(7) . ?
C4 C9 1.426(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(5) . ?
C8 C9 1.410(6) . ?
C0A H0A 0.9800 . ?
C0A C0D 1.427(4) . ?
C0A C0P 1.433(4) . ?
C1A C1B 1.370(5) . ?
C1A C1F 1.379(5) . ?
C2A C2B 1.388(5) . ?
C2A C2F 1.388(5) . ?
C0B H0B 0.9800 . ?
C0B C0C 1.423(5) . ?
C0B C0P 1.437(4) . ?
C1B H1B 0.9300 . ?
C1B C1C 1.388(6) . ?
C2B H2B 0.9300 . ?
C2B C2C 1.388(5) . ?
C0C H0C 0.9800 . ?
C0C C0D 1.408(5) . ?
C1C H1C 0.9300 . ?
C1C C1D 1.366(7) . ?
C2C H2C 0.9300 . ?
C2C C2D 1.358(6) . ?
C0D H0D 0.9800 . ?
C1D H1D 0.9300 . ?
C1D C1E 1.367(7) . ?
C2D H2D 0.9300 . ?
C2D C2E 1.360(6) . ?
C1E H1E 0.9300 . ?
C1E C1F 1.379(5) . ?
C2E H2E 0.9300 . ?
C2E C2F 1.391(5) . ?
C1F H1F 0.9300 . ?
C2F H2F 0.9300 . ?
C1G C1H 1.393(5) . ?
C1G C1L 1.391(5) . ?
C2G C2H 1.382(5) . ?
C2G C2L 1.394(5) . ?
C1H H1H 0.9300 . ?
C1H C1I 1.392(6) . ?
C2H H2H 0.9300 . ?
C2H C2I 1.386(5) . ?
C1I H1I 0.9300 . ?
C1I C1J 1.379(7) . ?
C2I H2I 0.9300 . ?
C2I C2J 1.381(7) . ?
C1J H1J 0.9300 . ?
C1J C1K 1.366(7) . ?
C2J H2J 0.9300 . ?
C2J C2K 1.370(7) . ?
C1K H1K 0.9300 . ?
C1K C1L 1.389(5) . ?
C2K H2K 0.9300 . ?
C2K C2L 1.384(5) . ?
C1L H1L 0.9300 . ?
C2L H2L 0.9300 . ?
P3 F3 1.575(7) . ?
P3 F4 1.585(7) . ?
P3 F5 1.572(7) . ?
P3 F6 1.580(7) . ?
P3 F1 1.572(7) . ?
P3 F2 1.585(7) . ?
P3A F1A 1.559(4) . ?
P3A F2A 1.584(4) . ?
P3A F3A 1.586(4) . ?
P3A F4A 1.587(4) . ?
P3A F5A 1.580(4) . ?
P3A F6A 1.583(4) . ?

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
CD CA HA 125.9 . . ?
CD CA Fe1 70.99(19) . . ?
CD CA C1P 108.2(3) . . ?
Fe1 CA HA 125.9 . . ?
C1P CA HA 125.9 . . ?
C1P CA Fe1 68.49(17) . . ?
CC CB HB 126.2 . . ?
CC CB Fe1 71.30(19) . . ?
CC CB C1P 107.7(3) . . ?
Fe1 CB HB 126.2 . . ?
C1P CB HB 126.2 . . ?
C1P CB Fe1 67.97(17) . . ?
CA CD HD 125.8 . . ?
CA CD Fe1 68.46(18) . . ?
CC CD CA 108.4(3) . . ?
CC CD HD 125.8 . . ?
CC CD Fe1 70.8(2) . . ?
Fe1 CD HD 125.8 . . ?
CB CC HC 125.5 . . ?
CB CC Fe1 68.51(18) . . ?
CD CC CB 109.0(3) . . ?
CD CC HC 125.5 . . ?
CD CC Fe1 69.58(19) . . ?
Fe1 CC HC 125.5 . . ?
C1 N1 Pd1 134.0(3) . . ?
C1 N1 C9 119.0(3) . . ?
C9 N1 Pd1 107.0(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(5) . . ?
C2 C1 H1 118.2 . . ?
C8 O1 Pd1 112.1(2) . . ?
C1A P1 Pd1 110.48(11) . . ?
C1G P1 Pd1 114.38(11) . . ?
C1G P1 C1A 103.77(15) . . ?
C1P P1 Pd1 114.74(10) . . ?
C1P P1 C1A 104.29(14) . . ?
C1P P1 C1G 108.17(14) . . ?
CA Fe1 CB 69.20(14) . . ?
CA Fe1 CD 40.56(13) . . ?
CA Fe1 CC 67.72(14) . . ?
CA Fe1 C0A 110.92(13) . . ?
CA Fe1 C0B 139.76(13) . . ?
CA Fe1 C0C 178.81(14) . . ?
CA Fe1 C0D 138.95(13) . . ?
CB Fe1 CD 68.00(15) . . ?
CB Fe1 CC 40.19(14) . . ?
CB Fe1 C0A 179.27(14) . . ?
CB Fe1 C0C 111.84(14) . . ?
CB Fe1 C0D 139.82(13) . . ?
CD Fe1 CC 39.63(15) . . ?
CD Fe1 C0D 112.63(14) . . ?
C0A Fe1 CD 112.59(14) . . ?
C0A Fe1 CC 140.55(14) . . ?
C0A Fe1 C0C 68.05(13) . . ?
C0A Fe1 C0D 40.52(13) . . ?
C0B Fe1 CB 110.17(14) . . ?
C0B Fe1 CD 178.08(14) . . ?
C0B Fe1 CC 138.55(14) . . ?
C0B Fe1 C0A 69.25(13) . . ?
C0B Fe1 C0C 40.70(13) . . ?
C0B Fe1 C0D 68.31(13) . . ?
C0C Fe1 CD 139.04(14) . . ?
C0C Fe1 CC 112.63(14) . . ?
C0C Fe1 C0D 39.87(13) . . ?
C0D Fe1 CC 113.44(13) . . ?
C0P Fe1 CA 110.83(13) . . ?
C0P Fe1 CB 137.94(13) . . ?
C0P Fe1 CD 140.21(14) . . ?
C0P Fe1 CC 177.77(13) . . ?
C0P Fe1 C0A 41.33(12) . . ?
C0P Fe1 C0B 41.56(12) . . ?
C0P Fe1 C0C 68.85(13) . . ?
C0P Fe1 C0D 68.79(13) . . ?
C1P Fe1 CA 41.61(12) . . ?
C1P Fe1 CB 41.75(12) . . ?
C1P Fe1 CD 69.11(13) . . ?
C1P Fe1 CC 68.73(13) . . ?
C1P Fe1 C0A 137.89(12) . . ?
C1P Fe1 C0B 109.99(12) . . ?
C1P Fe1 C0C 139.56(13) . . ?
C1P Fe1 C0D 177.82(13) . . ?
C1P Fe1 C0P 109.04(12) . . ?
N1 Pd1 P1 167.78(9) . . ?
N1 Pd1 P2 95.25(9) . . ?
O1 Pd1 N1 81.42(11) . . ?
O1 Pd1 P1 86.40(7) . . ?
O1 Pd1 P2 173.46(8) . . ?
P1 Pd1 P2 96.97(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2A P2 Pd1 105.15(11) . . ?
C2G P2 Pd1 114.72(11) . . ?
C2G P2 C2A 105.70(15) . . ?
C0P P2 Pd1 124.23(10) . . ?
C0P P2 C2A 102.24(14) . . ?
C0P P2 C2G 102.87(15) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C9 117.3(4) . . ?
C5 C4 C3 123.7(4) . . ?
C5 C4 C9 119.1(5) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(5) . . ?
C8 C7 H7 119.6 . . ?
O1 C8 C7 122.7(4) . . ?
O1 C8 C9 120.1(3) . . ?
C7 C8 C9 117.2(4) . . ?
N1 C9 C4 120.8(4) . . ?
N1 C9 C8 117.8(3) . . ?
C8 C9 C4 121.4(4) . . ?
Fe1 C0A H0A 126.1 . . ?
C0D C0A Fe1 70.75(18) . . ?
C0D C0A H0A 126.1 . . ?
C0D C0A C0P 107.7(3) . . ?
C0P C0A Fe1 68.17(17) . . ?
C0P C0A H0A 126.1 . . ?
C1B C1A P1 119.8(3) . . ?
C1B C1A C1F 119.3(3) . . ?
C1F C1A P1 120.9(3) . . ?
C2B C2A P2 118.3(3) . . ?
C2F C2A P2 123.2(3) . . ?
C2F C2A C2B 118.5(3) . . ?
Fe1 C0B H0B 126.4 . . ?
C0C C0B Fe1 70.35(19) . . ?
C0C C0B H0B 126.4 . . ?
C0C C0B C0P 107.1(3) . . ?
C0P C0B Fe1 68.41(17) . . ?
C0P C0B H0B 126.4 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1C 120.1(4) . . ?
C1C C1B H1B 120.0 . . ?
C2A C2B H2B 119.8 . . ?
C2C C2B C2A 120.3(4) . . ?
C2C C2B H2B 119.8 . . ?
Fe1 C0C H0C 125.4 . . ?
C0B C0C Fe1 68.94(18) . . ?
C0B C0C H0C 125.4 . . ?
C0D C0C Fe1 70.74(19) . . ?
C0D C0C C0B 109.2(3) . . ?
C0D C0C H0C 125.4 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0(4) . . ?
C1D C1C H1C 120.0 . . ?
C2B C2C H2C 119.7 . . ?
C2D C2C C2B 120.6(4) . . ?
C2D C2C H2C 119.7 . . ?
Fe1 C0D H0D 125.9 . . ?
C0A C0D Fe1 68.73(17) . . ?
C0A C0D H0D 125.9 . . ?
C0C C0D Fe1 69.39(18) . . ?
C0C C0D C0A 108.1(3) . . ?
C0C C0D H0D 125.9 . . ?
C1C C1D H1D 119.8 . . ?
C1C C1D C1E 120.4(4) . . ?
C1E C1D H1D 119.8 . . ?
C2C C2D H2D 120.1 . . ?
C2C C2D C2E 119.9(4) . . ?
C2E C2D H2D 120.1 . . ?
C1D C1E H1E 120.2 . . ?
C1D C1E C1F 119.6(4) . . ?
C1F C1E H1E 120.2 . . ?
C2D C2E H2E 119.6 . . ?
C2D C2E C2F 120.8(4) . . ?
C2F C2E H2E 119.6 . . ?
C1A C1F C1E 120.6(4) . . ?
C1A C1F H1F 119.7 . . ?
C1E C1F H1F 119.7 . . ?
C2A C2F C2E 119.9(4) . . ?
C2A C2F H2F 120.1 . . ?
C2E C2F H2F 120.1 . . ?
C1H C1G P1 120.2(3) . . ?
C1L C1G P1 120.7(3) . . ?
C1L C1G C1H 119.0(3) . . ?
C2H C2G P2 121.0(3) . . ?
C2H C2G C2L 118.8(3) . . ?
C2L C2G P2 120.1(3) . . ?
C1G C1H H1H 120.3 . . ?
C1I C1H C1G 119.5(4) . . ?
C1I C1H H1H 120.3 . . ?
C2G C2H H2H 119.6 . . ?
C2G C2H C2I 120.7(4) . . ?
C2I C2H H2H 119.6 . . ?
C1H C1I H1I 119.6 . . ?
C1J C1I C1H 120.8(4) . . ?
C1J C1I H1I 119.6 . . ?
C2H C2I H2I 120.3 . . ?
C2J C2I C2H 119.5(4) . . ?
C2J C2I H2I 120.3 . . ?
C1I C1J H1J 120.1 . . ?
C1K C1J C1I 119.8(4) . . ?
C1K C1J H1J 120.1 . . ?
C2I C2J H2J 119.7 . . ?
C2K C2J C2I 120.6(4) . . ?
C2K C2J H2J 119.7 . . ?
C1J C1K H1K 119.8 . . ?
C1J C1K C1L 120.4(4) . . ?
C1L C1K H1K 119.8 . . ?
C2J C2K H2K 120.1 . . ?
C2J C2K C2L 119.9(4) . . ?
C2L C2K H2K 120.1 . . ?
C1G C1L H1L 119.8 . . ?
C1K C1L C1G 120.5(4) . . ?
C1K C1L H1L 119.8 . . ?
C2G C2L H2L 119.8 . . ?
C2K C2L C2G 120.4(4) . . ?
C2K C2L H2L 119.8 . . ?
P2 C0P Fe1 123.90(16) . . ?
C0A C0P Fe1 70.50(18) . . ?
C0A C0P P2 125.1(2) . . ?
C0A C0P C0B 107.8(3) . . ?
C0B C0P Fe1 70.03(17) . . ?
C0B C0P P2 127.0(2) . . ?
CA C1P CB 106.8(3) . . ?
CA C1P P1 124.6(2) . . ?
CA C1P Fe1 69.91(17) . . ?
CB C1P P1 128.5(2) . . ?
CB C1P Fe1 70.29(17) . . ?
P1 C1P Fe1 122.21(15) . . ?
F3 P3 F4 87.7(10) . . ?
F3 P3 F6 175.9(12) . . ?
F3 P3 F2 86.1(11) . . ?
F4 P3 F2 89.5(11) . . ?
F5 P3 F3 90.4(10) . . ?
F5 P3 F4 91.7(10) . . ?
F5 P3 F6 93.7(10) . . ?
F5 P3 F2 176.2(12) . . ?
F6 P3 F4 92.9(11) . . ?
F6 P3 F2 89.8(11) . . ?
F1 P3 F3 91.3(11) . . ?
F1 P3 F4 178.6(11) . . ?
F1 P3 F5 89.3(10) . . ?
F1 P3 F6 88.1(10) . . ?
F1 P3 F2 89.5(10) . . ?
F1A P3A F2A 91.9(3) . . ?
F1A P3A F3A 92.4(3) . . ?
F1A P3A F4A 178.7(3) . . ?
F1A P3A F5A 90.7(3) . . ?
F1A P3A F6A 89.1(3) . . ?
F2A P3A F3A 89.0(3) . . ?
F2A P3A F4A 88.5(3) . . ?
F3A P3A F4A 88.8(3) . . ?
F5A P3A F2A 177.4(3) . . ?
F5A P3A F3A 91.2(3) . . ?
F5A P3A F4A 88.9(3) . . ?
F5A P3A F6A 91.5(3) . . ?
F6A P3A F2A 88.3(3) . . ?
F6A P3A F3A 176.9(3) . . ?
F6A P3A F4A 89.8(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
CA CD CC CB 1.1(4) . . . . ?
CA CD CC Fe1 58.3(2) . . . . ?
CD CA C1P CB 0.8(3) . . . . ?
CD CA C1P P1 -176.1(2) . . . . ?
CD CA C1P Fe1 -60.1(2) . . . . ?
CC CB C1P CA -0.1(4) . . . . ?
CC CB C1P P1 176.5(2) . . . . ?
CC CB C1P Fe1 60.5(2) . . . . ?
N1 C1 C2 C3 0.2(9) . . . . ?
C1 N1 C9 C4 -2.0(5) . . . . ?
C1 N1 C9 C8 178.3(4) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
O1 C8 C9 N1 -6.8(5) . . . . ?
O1 C8 C9 C4 173.5(3) . . . . ?
P1 C1A C1B C1C 177.3(4) . . . . ?
P1 C1A C1F C1E -177.3(3) . . . . ?
P1 C1G C1H C1I -179.9(3) . . . . ?
P1 C1G C1L C1K -178.7(3) . . . . ?
Fe1 CA CD CC -59.7(2) . . . . ?
Fe1 CA C1P CB 60.9(2) . . . . ?
Fe1 CA C1P P1 -115.9(2) . . . . ?
Fe1 CB CC CD 57.9(2) . . . . ?
Fe1 CB C1P CA -60.7(2) . . . . ?
Fe1 CB C1P P1 116.0(3) . . . . ?
Fe1 CD CC CB -57.2(2) . . . . ?
Fe1 C0A C0D C0C 58.3(2) . . . . ?
Fe1 C0A C0P P2 118.3(2) . . . . ?
Fe1 C0A C0P C0B -60.4(2) . . . . ?
Fe1 C0B C0C C0D -59.4(2) . . . . ?
Fe1 C0B C0P P2 -118.0(2) . . . . ?
Fe1 C0B C0P C0A 60.7(2) . . . . ?
Fe1 C0C C0D C0A -57.9(2) . . . . ?
Pd1 N1 C1 C2 -177.5(4) . . . . ?
Pd1 N1 C9 C4 176.8(3) . . . . ?
Pd1 N1 C9 C8 -3.0(4) . . . . ?
Pd1 O1 C8 C7 -167.7(3) . . . . ?
Pd1 O1 C8 C9 13.1(4) . . . . ?
Pd1 P1 C1A C1B -87.0(3) . . . . ?
Pd1 P1 C1A C1F 90.0(3) . . . . ?
Pd1 P1 C1G C1H -174.0(2) . . . . ?
Pd1 P1 C1G C1L 3.1(3) . . . . ?
Pd1 P1 C1P CA 26.9(3) . . . . ?
Pd1 P1 C1P CB -149.3(2) . . . . ?
Pd1 P1 C1P Fe1 -59.75(19) . . . . ?
Pd1 P2 C2A C2B 44.5(3) . . . . ?
Pd1 P2 C2A C2F -135.6(3) . . . . ?
Pd1 P2 C2G C2H 9.0(3) . . . . ?
Pd1 P2 C2G C2L -175.2(2) . . . . ?
Pd1 P2 C0P Fe1 -20.5(2) . . . . ?
Pd1 P2 C0P C0A -109.5(3) . . . . ?
Pd1 P2 C0P C0B 69.0(3) . . . . ?
C2 C3 C4 C5 177.9(5) . . . . ?
C2 C3 C4 C9 -1.0(7) . . . . ?
P2 C2A C2B C2C 178.8(3) . . . . ?
P2 C2A C2F C2E 179.8(4) . . . . ?
P2 C2G C2H C2I 172.9(3) . . . . ?
P2 C2G C2L C2K -172.3(3) . . . . ?
C3 C4 C5 C6 -177.7(5) . . . . ?
C3 C4 C9 N1 2.1(6) . . . . ?
C3 C4 C9 C8 -178.2(4) . . . . ?
C4 C5 C6 C7 -2.1(7) . . . . ?
C5 C4 C9 N1 -176.9(4) . . . . ?
C5 C4 C9 C8 2.8(6) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 O1 -174.4(4) . . . . ?
C6 C7 C8 C9 4.8(6) . . . . ?
C7 C8 C9 N1 174.0(3) . . . . ?
C7 C8 C9 C4 -5.7(5) . . . . ?
C9 N1 C1 C2 0.9(7) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
C1A P1 C1G C1H -53.6(3) . . . . ?
C1A P1 C1G C1L 123.5(3) . . . . ?
C1A P1 C1P CA -94.1(3) . . . . ?
C1A P1 C1P CB 89.7(3) . . . . ?
C1A P1 C1P Fe1 179.27(18) . . . . ?
C1A C1B C1C C1D 0.3(9) . . . . ?
C2A P2 C2G C2H -106.3(3) . . . . ?
C2A P2 C2G C2L 69.4(3) . . . . ?
C2A P2 C0P Fe1 97.6(2) . . . . ?
C2A P2 C0P C0A 8.6(3) . . . . ?
C2A P2 C0P C0B -172.9(3) . . . . ?
C2A C2B C2C C2D 2.0(7) . . . . ?
C0B C0C C0D Fe1 58.4(2) . . . . ?
C0B C0C C0D C0A 0.4(4) . . . . ?
C1B C1A C1F C1E -0.4(6) . . . . ?
C1B C1C C1D C1E -0.8(10) . . . . ?
C2B C2A C2F C2E -0.3(6) . . . . ?
C2B C2C C2D C2E -1.5(7) . . . . ?
C0C C0B C0P Fe1 -60.0(2) . . . . ?
C0C C0B C0P P2 -178.0(2) . . . . ?
C0C C0B C0P C0A 0.7(3) . . . . ?
C1C C1D C1E C1F 0.8(9) . . . . ?
C2C C2D C2E C2F 0.2(8) . . . . ?
C0D C0A C0P Fe1 59.9(2) . . . . ?
C0D C0A C0P P2 178.3(2) . . . . ?
C0D C0A C0P C0B -0.4(3) . . . . ?
C1D C1E C1F C1A -0.2(7) . . . . ?
C2D C2E C2F C2A 0.8(8) . . . . ?
C1F C1A C1B C1C 0.3(7) . . . . ?
C2F C2A C2B C2C -1.1(6) . . . . ?
C1G P1 C1A C1B 150.0(3) . . . . ?
C1G P1 C1A C1F -33.1(3) . . . . ?
C1G P1 C1P CA 155.9(3) . . . . ?
C1G P1 C1P CB -20.3(3) . . . . ?
C1G P1 C1P Fe1 69.3(2) . . . . ?
C1G C1H C1I C1J -2.1(6) . . . . ?
C2G P2 C2A C2B 166.3(3) . . . . ?
C2G P2 C2A C2F -13.8(4) . . . . ?
C2G P2 C0P Fe1 -152.94(18) . . . . ?
C2G P2 C0P C0A 118.1(3) . . . . ?
C2G P2 C0P C0B -63.4(3) . . . . ?
C2G C2H C2I C2J 0.0(7) . . . . ?
C1H C1G C1L C1K -1.5(5) . . . . ?
C1H C1I C1J C1K 0.0(7) . . . . ?
C2H C2G C2L C2K 3.6(5) . . . . ?
C2H C2I C2J C2K 2.4(7) . . . . ?
C1I C1J C1K C1L 1.4(7) . . . . ?
C2I C2J C2K C2L -1.7(7) . . . . ?
C1J C1K C1L C1G -0.6(6) . . . . ?
C2J C2K C2L C2G -1.3(6) . . . . ?
C1L C1G C1H C1I 2.8(5) . . . . ?
C2L C2G C2H C2I -2.9(6) . . . . ?
C0P P2 C2A C2B -86.4(3) . . . . ?
C0P P2 C2A C2F 93.5(3) . . . . ?
C0P P2 C2G C2H 146.8(3) . . . . ?
C0P P2 C2G C2L -37.4(3) . . . . ?
C0P C0A C0D Fe1 -58.3(2) . . . . ?
C0P C0A C0D C0C 0.0(4) . . . . ?
C0P C0B C0C Fe1 58.8(2) . . . . ?
C0P C0B C0C C0D -0.7(4) . . . . ?
C1P CA CD CC -1.1(4) . . . . ?
C1P CA CD Fe1 58.6(2) . . . . ?
C1P CB CC CD -0.6(4) . . . . ?
C1P CB CC Fe1 -58.4(2) . . . . ?
C1P P1 C1A C1B 36.8(4) . . . . ?
C1P P1 C1A C1F -146.3(3) . . . . ?
C1P P1 C1G C1H 56.7(3) . . . . ?
C1P P1 C1G C1L -126.1(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 132,3 electrons were
found in a volume of 521.6Å³ in 1 void per unit cell.
;
_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT220_pd_dppf_8hq         
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.3 Ratio
RESPONSE: The molecule has a large number of carbon atoms. 
Those  phosphine phenyl groups are far from the center 
of gravity of the molecule and close to the disordered solvent molecule. 
Therefore, the large ADPs may be cause by libration combined with 
a small positional disorder.
;
_vrf_PLAT241_pd_dppf_8hq         
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of C1C Check
RESPONSE: The carbon atom is far from the center of gravity of the
molecule and close to the disordered solvent molecule. 
This may cause the observation of a slightly larged Ueq than that of
the neighbouring atoms.
;
_vrf_PLAT911_pd_dppf_8hq         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600
RESPONSE: The orientation of the crystal in the diffractometer and a very
long axis prevented us to collect all possible reflections below THmax
;
# end Validation Reply Form
####################################################################### 
# 
# 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_pd_dppf_8hqcl2
_database_code_depnum_ccdc_archive 'CCDC 1963633'
loop_
_audit_author_name
_audit_author_address
'Esteban Rodriguez'
;Universidad de la Republica
Uruguay
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H32 Cl2 Fe N O P2 Pd, F6 P'
_chemical_formula_sum            'C43 H32 Cl2 F6 Fe N O P3 Pd'
_chemical_formula_weight         1018.75
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9767(5)
_cell_length_b                   36.8096(16)
_cell_length_c                   9.6399(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.311(2)
_cell_angle_gamma                90
_cell_volume                     3985.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.242
_cell_measurement_theta_min      3.936
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.501
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42643
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.398
_diffrn_reflns_theta_min         3.935
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6753
_reflns_number_total             7286
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.062
_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)+(0.0284P)²+2.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
P3A \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(P3) = Uanis(P3A)
3. Rigid body (RIGU) restrains
 P3, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P3A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Same fragment restrains
{P3, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.01, 1-3: 0.04
as
{P3A, F1A, F2A, F3A, F4A, F5A, F6A}
5. Others
 Sof(P3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C0C(H0C), CC(HC), C0D(H0D), CD(HD), C0B(H0B), CB(HB), C0A(H0A), CA(HA)
6.b Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C1(H1), C3(H3), C2(H2), C2C(H2C), C6(H6), C1B(H1B), C1L(H1L),
 C1K(H1K), C1J(H1J), C1I(H1I), C1H(H1H), C1F(H1F), C1E(H1E), C1D(H1D), C2B(H2B),
  C2D(H2D), C2E(H2E), C2F(H2F), C2H(H2H), C2I(H2I), C2J(H2J), C2L(H2L), C2K(H2K)
;
_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
Pd01 Pd 0.40728(2) 0.39928(2) 0.38322(2) 0.03413(6) Uani 1 1 d . . . . .
P1 P 0.22432(5) 0.39722(2) 0.20409(6) 0.03449(12) Uani 1 1 d . . . . .
C1C C -0.0150(2) 0.44659(8) 0.3568(3) 0.0522(6) Uani 1 1 d . . . . .
H1C H -0.0615 0.4400 0.4124 0.063 Uiso 1 1 calc R . . . .
C0C C 0.0698(2) 0.30093(7) 0.2307(3) 0.0543(7) Uani 1 1 d . . . . .
H0C H 0.0568 0.2794 0.2830 0.065 Uiso 1 1 calc R . . . .
CC C 0.2779(2) 0.25839(7) 0.1184(3) 0.0524(6) Uani 1 1 d . . . . .
HC H 0.2408 0.2345 0.1151 0.063 Uiso 1 1 calc R . . . .
Fe1 Fe 0.20535(3) 0.30751(2) 0.14638(4) 0.03780(9) Uani 1 1 d . . . . .
Cl1 Cl 0.70484(6) 0.49335(2) 1.02462(7) 0.05768(17) Uani 1 1 d . . . . .
O1 O 0.36166(14) 0.44812(4) 0.44995(18) 0.0439(4) Uani 1 1 d . . . . .
N1 N 0.56681(17) 0.41043(5) 0.5648(2) 0.0390(4) Uani 1 1 d . . . . .
C1 C 0.6693(2) 0.39308(6) 0.6169(3) 0.0460(6) Uani 1 1 d . . . . .
H1 H 0.6827 0.3736 0.5630 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7413(2) 0.43091(7) 0.8305(3) 0.0503(6) Uani 1 1 d . . . . .
H3 H 0.7995 0.4370 0.9202 0.060 Uiso 1 1 calc R . . . .
C2 C 0.7588(2) 0.40258(7) 0.7493(3) 0.0545(7) Uani 1 1 d . . . . .
H2 H 0.8299 0.3897 0.7820 0.065 Uiso 1 1 calc R . . . .
P2 P 0.47111(5) 0.34478(2) 0.32835(6) 0.03434(12) Uani 1 1 d . . . . .
C2C C 0.7273(3) 0.39127(8) 0.1951(3) 0.0603(7) Uani 1 1 d . . . . .
H2C H 0.7565 0.4145 0.1907 0.072 Uiso 1 1 calc R . . . .
Cl2 Cl 0.29521(6) 0.51527(2) 0.57180(8) 0.05628(16) Uani 1 1 d . . . . .
C4 C 0.6348(2) 0.45093(6) 0.7780(3) 0.0404(5) Uani 1 1 d . . . . .
C5 C 0.6074(2) 0.48121(6) 0.8502(3) 0.0434(5) Uani 1 1 d . . . . .
C6 C 0.5056(2) 0.50046(6) 0.7864(3) 0.0459(6) Uani 1 1 d . . . . .
H6 H 0.4903 0.5208 0.8342 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4235(2) 0.48998(6) 0.6491(3) 0.0413(5) Uani 1 1 d . . . . .
C8 C 0.4400(2) 0.45927(6) 0.5744(3) 0.0378(5) Uani 1 1 d . . . . .
C9 C 0.5491(2) 0.44032(6) 0.6413(3) 0.0368(5) Uani 1 1 d . . . . .
C1A C 0.12688(19) 0.43066(6) 0.2421(3) 0.0382(5) Uani 1 1 d . . . . .
C0P C 0.1422(2) 0.35566(6) 0.1808(3) 0.0383(5) Uani 1 1 d . . . . .
C0D C 0.0221(2) 0.30667(7) 0.0770(3) 0.0524(7) Uani 1 1 d . . . . .
H0D H -0.0299 0.2898 0.0043 0.063 Uiso 1 1 calc R . . . .
CD C 0.2630(2) 0.28120(7) -0.0044(3) 0.0505(6) Uani 1 1 d . . . . .
HD H 0.2144 0.2757 -0.1072 0.061 Uiso 1 1 calc R . . . .
C0B C 0.1441(2) 0.33091(6) 0.2965(3) 0.0444(5) Uani 1 1 d . . . . .
H0B H 0.1890 0.3341 0.4022 0.053 Uiso 1 1 calc R . . . .
CB C 0.3515(2) 0.27633(6) 0.2479(3) 0.0451(6) Uani 1 1 d . . . . .
HB H 0.3761 0.2668 0.3490 0.054 Uiso 1 1 calc R . . . .
C0A C 0.0646(2) 0.34033(7) 0.0441(3) 0.0446(5) Uani 1 1 d . . . . .
H0A H 0.0453 0.3511 -0.0544 0.054 Uiso 1 1 calc R . . . .
CA C 0.3276(2) 0.31383(6) 0.0465(3) 0.0417(5) Uani 1 1 d . . . . .
HA H 0.3334 0.3345 -0.0149 0.050 Uiso 1 1 calc R . . . .
C1B C 0.0563(2) 0.42074(7) 0.3229(3) 0.0459(6) Uani 1 1 d . . . . .
H1B H 0.0566 0.3969 0.3546 0.055 Uiso 1 1 calc R . . . .
C1P C 0.3827(2) 0.31113(6) 0.2042(3) 0.0376(5) Uani 1 1 d . . . . .
C1L C 0.3384(2) 0.40877(7) 0.0003(3) 0.0464(6) Uani 1 1 d . . . . .
H1L H 0.4086 0.4042 0.0787 0.056 Uiso 1 1 calc R . . . .
C1K C 0.3421(3) 0.41537(8) -0.1401(3) 0.0596(7) Uani 1 1 d . . . . .
H1K H 0.4145 0.4151 -0.1556 0.072 Uiso 1 1 calc R . . . .
C1J C 0.2385(3) 0.42235(8) -0.2561(3) 0.0645(8) Uani 1 1 d . . . . .
H1J H 0.2408 0.4265 -0.3502 0.077 Uiso 1 1 calc R . . . .
C1I C 0.1320(3) 0.42313(8) -0.2329(3) 0.0617(7) Uani 1 1 d . . . . .
H1I H 0.0622 0.4281 -0.3114 0.074 Uiso 1 1 calc R . . . .
C1H C 0.1271(2) 0.41661(7) -0.0941(3) 0.0501(6) Uani 1 1 d . . . . .
H1H H 0.0543 0.4174 -0.0794 0.060 Uiso 1 1 calc R . . . .
C1G C 0.2309(2) 0.40888(6) 0.0243(3) 0.0389(5) Uani 1 1 d . . . . .
C1F C 0.1259(3) 0.46634(7) 0.1972(4) 0.0586(7) Uani 1 1 d . . . . .
H1F H 0.1745 0.4734 0.1448 0.070 Uiso 1 1 calc R . . . .
C1E C 0.0531(3) 0.49161(8) 0.2299(4) 0.0657(8) Uani 1 1 d . . . . .
H1E H 0.0521 0.5155 0.1979 0.079 Uiso 1 1 calc R . . . .
C1D C -0.0174(2) 0.48172(8) 0.3089(3) 0.0557(7) Uani 1 1 d . . . . .
H1D H -0.0667 0.4987 0.3299 0.067 Uiso 1 1 calc R . . . .
C2B C 0.6389(2) 0.38608(7) 0.2546(3) 0.0456(6) Uani 1 1 d . . . . .
H2B H 0.6104 0.4058 0.2928 0.055 Uiso 1 1 calc R . . . .
C2A C 0.59208(19) 0.35163(6) 0.2578(3) 0.0371(5) Uani 1 1 d . . . . .
C2D C 0.7722(3) 0.36207(9) 0.1425(3) 0.0647(8) Uani 1 1 d . . . . .
H2D H 0.8331 0.3655 0.1049 0.078 Uiso 1 1 calc R . . . .
C2E C 0.7277(2) 0.32804(9) 0.1452(3) 0.0609(7) Uani 1 1 d . . . . .
H2E H 0.7588 0.3084 0.1097 0.073 Uiso 1 1 calc R . . . .
C2G C 0.5247(2) 0.32067(6) 0.5041(3) 0.0437(5) Uani 1 1 d . . . . .
C2F C 0.6365(2) 0.32253(7) 0.2006(3) 0.0475(6) Uani 1 1 d . . . . .
H2F H 0.6050 0.2994 0.1995 0.057 Uiso 1 1 calc R . . . .
C2H C 0.4647(3) 0.32543(8) 0.6031(3) 0.0595(7) Uani 1 1 d . . . . .
H2H H 0.3986 0.3406 0.5787 0.071 Uiso 1 1 calc R . . . .
C2I C 0.5035(4) 0.30756(10) 0.7382(4) 0.0833(11) Uani 1 1 d . . . . .
H2I H 0.4628 0.3105 0.8039 0.100 Uiso 1 1 calc R . . . .
C2J C 0.6015(4) 0.28555(10) 0.7749(4) 0.0876(13) Uani 1 1 d . . . . .
H2J H 0.6276 0.2738 0.8660 0.105 Uiso 1 1 calc R . . . .
C2L C 0.6232(3) 0.29810(7) 0.5421(3) 0.0575(7) Uani 1 1 d . . . . .
H2L H 0.6639 0.2946 0.4767 0.069 Uiso 1 1 calc R . . . .
C2K C 0.6611(3) 0.28070(9) 0.6790(4) 0.0789(10) Uani 1 1 d . . . . .
H2K H 0.7276 0.2657 0.7051 0.095 Uiso 1 1 calc R . . . .
P3 P -0.0212(5) 0.18243(14) 0.0985(5) 0.0651(4) Uani 0.704(6) 1 d D U P A 1
F1 F 0.0859(6) 0.16278(16) 0.2183(5) 0.130(2) Uani 0.704(6) 1 d D U P A 1
F2 F -0.1296(4) 0.20354(19) -0.0165(5) 0.139(2) Uani 0.704(6) 1 d D U P A 1
F3 F 0.0645(4) 0.20622(13) 0.0477(5) 0.1138(17) Uani 0.704(6) 1 d D U P A 1
F4 F -0.0292(8) 0.1543(3) -0.0258(10) 0.138(3) Uani 0.704(6) 1 d D U P A 1
F5 F -0.1123(6) 0.16054(14) 0.1474(8) 0.147(2) Uani 0.704(6) 1 d D U P A 1
F6 F -0.0134(6) 0.21150(17) 0.2199(7) 0.1010(17) Uani 0.704(6) 1 d D U P A 1
P3A P -0.0261(11) 0.1785(3) 0.0980(11) 0.0651(4) Uani 0.296(6) 1 d D U P A 2
F1A F -0.0571(15) 0.2048(5) 0.207(2) 0.131(6) Uani 0.296(6) 1 d D U P A 2
F2A F 0.0078(16) 0.1494(4) -0.0025(19) 0.097(4) Uani 0.296(6) 1 d D U P A 2
F3A F -0.0359(18) 0.2098(3) -0.0121(13) 0.147(5) Uani 0.296(6) 1 d D U P A 2
F4A F -0.1608(7) 0.1704(3) 0.0234(12) 0.113(4) Uani 0.296(6) 1 d D U P A 2
F5A F -0.0196(12) 0.1455(2) 0.2012(8) 0.100(3) Uani 0.296(6) 1 d D U P A 2
F6A F 0.1115(8) 0.1831(4) 0.1684(18) 0.160(5) Uani 0.296(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
Pd01 P1 2.2720(6) . ?
Pd01 O1 2.0467(15) . ?
Pd01 N1 2.1358(19) . ?
Pd01 P2 2.2736(5) . ?
P1 C1A 1.819(2) . ?
P1 C0P 1.791(2) . ?
P1 C1G 1.814(2) . ?
C1C H1C 0.9300 . ?
C1C C1B 1.391(3) . ?
C1C C1D 1.370(4) . ?
C0C H0C 0.9800 . ?
C0C Fe1 2.066(3) . ?
C0C C0D 1.407(4) . ?
C0C C0B 1.421(4) . ?
CC HC 0.9800 . ?
CC Fe1 2.064(2) . ?
CC CD 1.411(4) . ?
CC CB 1.417(4) . ?
Fe1 C0P 2.000(2) . ?
Fe1 C0D 2.060(2) . ?
Fe1 CD 2.056(2) . ?
Fe1 C0B 2.027(2) . ?
Fe1 CB 2.037(2) . ?
Fe1 C0A 2.029(2) . ?
Fe1 CA 2.026(2) . ?
Fe1 C1P 2.005(2) . ?
Cl1 C5 1.739(2) . ?
O1 C8 1.307(3) . ?
N1 C1 1.319(3) . ?
N1 C9 1.381(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.363(4) . ?
C3 C4 1.406(4) . ?
C2 H2 0.9300 . ?
P2 C1P 1.791(2) . ?
P2 C2A 1.819(2) . ?
P2 C2G 1.821(2) . ?
C2C H2C 0.9300 . ?
C2C C2B 1.381(4) . ?
C2C C2D 1.375(4) . ?
Cl2 C7 1.728(2) . ?
C4 C5 1.412(3) . ?
C4 C9 1.415(3) . ?
C5 C6 1.359(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(4) . ?
C7 C8 1.391(3) . ?
C8 C9 1.423(3) . ?
C1A C1B 1.383(3) . ?
C1A C1F 1.382(3) . ?
C0P C0B 1.434(3) . ?
C0P C0A 1.438(3) . ?
C0D H0D 0.9800 . ?
C0D C0A 1.416(4) . ?
CD HD 0.9800 . ?
CD CA 1.421(3) . ?
C0B H0B 0.9800 . ?
CB HB 0.9800 . ?
CB C1P 1.438(3) . ?
C0A H0A 0.9800 . ?
CA HA 0.9800 . ?
CA C1P 1.435(3) . ?
C1B H1B 0.9300 . ?
C1L H1L 0.9300 . ?
C1L C1K 1.391(4) . ?
C1L C1G 1.384(3) . ?
C1K H1K 0.9300 . ?
C1K C1J 1.375(5) . ?
C1J H1J 0.9300 . ?
C1J C1I 1.370(5) . ?
C1I H1I 0.9300 . ?
C1I C1H 1.381(4) . ?
C1H H1H 0.9300 . ?
C1H C1G 1.394(4) . ?
C1F H1F 0.9300 . ?
C1F C1E 1.384(4) . ?
C1E H1E 0.9300 . ?
C1E C1D 1.369(4) . ?
C1D H1D 0.9300 . ?
C2B H2B 0.9300 . ?
C2B C2A 1.391(3) . ?
C2A C2F 1.392(3) . ?
C2D H2D 0.9300 . ?
C2D C2E 1.365(4) . ?
C2E H2E 0.9300 . ?
C2E C2F 1.388(4) . ?
C2G C2H 1.391(4) . ?
C2G C2L 1.384(4) . ?
C2F H2F 0.9300 . ?
C2H H2H 0.9300 . ?
C2H C2I 1.387(4) . ?
C2I H2I 0.9300 . ?
C2I C2J 1.368(6) . ?
C2J H2J 0.9300 . ?
C2J C2K 1.361(6) . ?
C2L H2L 0.9300 . ?
C2L C2K 1.393(4) . ?
C2K H2K 0.9300 . ?
P3 F1 1.573(6) . ?
P3 F2 1.587(7) . ?
P3 F3 1.553(4) . ?
P3 F4 1.562(6) . ?
P3 F5 1.555(4) . ?
P3 F6 1.564(6) . ?
P3A F1A 1.560(12) . ?
P3A F2A 1.588(12) . ?
P3A F3A 1.541(8) . ?
P3A F4A 1.550(10) . ?
P3A F5A 1.555(8) . ?
P3A F6A 1.559(10) . ?

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 Pd01 P2 96.16(2) . . ?
O1 Pd01 P1 88.62(5) . . ?
O1 Pd01 N1 80.45(7) . . ?
O1 Pd01 P2 175.02(5) . . ?
N1 Pd01 P1 169.03(5) . . ?
N1 Pd01 P2 94.75(5) . . ?
C1A P1 Pd01 109.97(8) . . ?
C0P P1 Pd01 117.83(8) . . ?
C0P P1 C1A 103.91(10) . . ?
C0P P1 C1G 106.65(11) . . ?
C1G P1 Pd01 111.59(8) . . ?
C1G P1 C1A 106.03(11) . . ?
C1B C1C H1C 119.7 . . ?
C1D C1C H1C 119.7 . . ?
C1D C1C C1B 120.6(2) . . ?
Fe1 C0C H0C 125.8 . . ?
C0D C0C H0C 125.8 . . ?
C0D C0C Fe1 69.85(14) . . ?
C0D C0C C0B 108.4(2) . . ?
C0B C0C H0C 125.8 . . ?
C0B C0C Fe1 68.22(14) . . ?
Fe1 CC HC 125.6 . . ?
CD CC HC 125.6 . . ?
CD CC Fe1 69.65(14) . . ?
CD CC CB 108.7(2) . . ?
CB CC HC 125.6 . . ?
CB CC Fe1 68.76(14) . . ?
CC Fe1 C0C 111.88(11) . . ?
C0P Fe1 C0C 69.17(10) . . ?
C0P Fe1 CC 177.37(10) . . ?
C0P Fe1 C0D 69.22(10) . . ?
C0P Fe1 CD 140.74(11) . . ?
C0P Fe1 C0B 41.72(9) . . ?
C0P Fe1 CB 137.01(10) . . ?
C0P Fe1 C0A 41.80(10) . . ?
C0P Fe1 CA 110.77(9) . . ?
C0P Fe1 C1P 108.69(9) . . ?
C0D Fe1 C0C 39.87(12) . . ?
C0D Fe1 CC 113.19(10) . . ?
CD Fe1 C0C 136.52(11) . . ?
CD Fe1 CC 40.07(11) . . ?
CD Fe1 C0D 110.17(11) . . ?
C0B Fe1 C0C 40.62(10) . . ?
C0B Fe1 CC 137.60(11) . . ?
C0B Fe1 C0D 68.28(11) . . ?
C0B Fe1 CD 176.89(10) . . ?
C0B Fe1 CB 111.10(11) . . ?
C0B Fe1 C0A 69.43(11) . . ?
CB Fe1 C0C 113.98(11) . . ?
CB Fe1 CC 40.41(10) . . ?
CB Fe1 C0D 142.03(10) . . ?
CB Fe1 CD 68.31(11) . . ?
C0A Fe1 C0C 68.13(11) . . ?
C0A Fe1 CC 140.75(10) . . ?
C0A Fe1 C0D 40.52(10) . . ?
C0A Fe1 CD 111.30(11) . . ?
C0A Fe1 CB 177.45(10) . . ?
CA Fe1 C0C 175.18(11) . . ?
CA Fe1 CC 68.40(10) . . ?
CA Fe1 C0D 135.36(11) . . ?
CA Fe1 CD 40.73(10) . . ?
CA Fe1 C0B 142.24(9) . . ?
CA Fe1 CB 69.55(10) . . ?
CA Fe1 C0A 108.44(10) . . ?
C1P Fe1 C0C 143.09(11) . . ?
C1P Fe1 CC 68.97(9) . . ?
C1P Fe1 C0D 176.08(11) . . ?
C1P Fe1 CD 69.16(10) . . ?
C1P Fe1 C0B 112.58(10) . . ?
C1P Fe1 CB 41.66(9) . . ?
C1P Fe1 C0A 135.79(10) . . ?
C1P Fe1 CA 41.72(9) . . ?
C8 O1 Pd01 112.31(13) . . ?
C1 N1 Pd01 131.97(16) . . ?
C1 N1 C9 118.5(2) . . ?
C9 N1 Pd01 109.33(15) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1P P2 Pd01 126.67(8) . . ?
C1P P2 C2A 102.06(10) . . ?
C1P P2 C2G 102.72(11) . . ?
C2A P2 Pd01 109.91(7) . . ?
C2A P2 C2G 110.25(11) . . ?
C2G P2 Pd01 104.60(8) . . ?
C2B C2C H2C 120.0 . . ?
C2D C2C H2C 120.0 . . ?
C2D C2C C2B 119.9(3) . . ?
C3 C4 C5 125.0(2) . . ?
C3 C4 C9 117.7(2) . . ?
C5 C4 C9 117.3(2) . . ?
C4 C5 Cl1 119.1(2) . . ?
C6 C5 Cl1 119.95(18) . . ?
C6 C5 C4 120.9(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 Cl2 119.11(18) . . ?
C8 C7 Cl2 118.66(19) . . ?
C8 C7 C6 122.2(2) . . ?
O1 C8 C7 123.0(2) . . ?
O1 C8 C9 121.06(19) . . ?
C7 C8 C9 115.9(2) . . ?
N1 C9 C4 121.4(2) . . ?
N1 C9 C8 115.8(2) . . ?
C4 C9 C8 122.8(2) . . ?
C1B C1A P1 119.67(18) . . ?
C1F C1A P1 121.10(19) . . ?
C1F C1A C1B 119.2(2) . . ?
P1 C0P Fe1 123.71(12) . . ?
C0B C0P P1 125.81(18) . . ?
C0B C0P Fe1 70.18(13) . . ?
C0B C0P C0A 107.1(2) . . ?
C0A C0P P1 127.04(19) . . ?
C0A C0P Fe1 70.21(13) . . ?
C0C C0D Fe1 70.29(15) . . ?
C0C C0D H0D 125.6 . . ?
C0C C0D C0A 108.7(2) . . ?
Fe1 C0D H0D 125.6 . . ?
C0A C0D Fe1 68.56(14) . . ?
C0A C0D H0D 125.6 . . ?
CC CD Fe1 70.28(15) . . ?
CC CD HD 125.7 . . ?
CC CD CA 108.5(2) . . ?
Fe1 CD HD 125.7 . . ?
CA CD Fe1 68.50(13) . . ?
CA CD HD 125.7 . . ?
C0C C0B Fe1 71.15(14) . . ?
C0C C0B C0P 107.9(2) . . ?
C0C C0B H0B 126.1 . . ?
Fe1 C0B H0B 126.1 . . ?
C0P C0B Fe1 68.10(13) . . ?
C0P C0B H0B 126.1 . . ?
CC CB Fe1 70.82(15) . . ?
CC CB HB 126.2 . . ?
CC CB C1P 107.6(2) . . ?
Fe1 CB HB 126.2 . . ?
C1P CB Fe1 67.97(13) . . ?
C1P CB HB 126.2 . . ?
Fe1 C0A H0A 126.1 . . ?
C0P C0A Fe1 67.99(13) . . ?
C0P C0A H0A 126.1 . . ?
C0D C0A Fe1 70.93(15) . . ?
C0D C0A C0P 107.9(2) . . ?
C0D C0A H0A 126.1 . . ?
Fe1 CA HA 126.2 . . ?
CD CA Fe1 70.77(14) . . ?
CD CA HA 126.2 . . ?
CD CA C1P 107.6(2) . . ?
C1P CA Fe1 68.36(13) . . ?
C1P CA HA 126.2 . . ?
C1C C1B H1B 120.1 . . ?
C1A C1B C1C 119.8(2) . . ?
C1A C1B H1B 120.1 . . ?
P2 C1P Fe1 123.74(11) . . ?
CB C1P Fe1 70.37(13) . . ?
CB C1P P2 125.06(19) . . ?
CA C1P Fe1 69.92(13) . . ?
CA C1P P2 127.41(17) . . ?
CA C1P CB 107.5(2) . . ?
C1K C1L H1L 119.8 . . ?
C1G C1L H1L 119.8 . . ?
C1G C1L C1K 120.5(3) . . ?
C1L C1K H1K 120.0 . . ?
C1J C1K C1L 119.9(3) . . ?
C1J C1K H1K 120.0 . . ?
C1K C1J H1J 120.0 . . ?
C1I C1J C1K 120.0(3) . . ?
C1I C1J H1J 120.0 . . ?
C1J C1I H1I 119.7 . . ?
C1J C1I C1H 120.7(3) . . ?
C1H C1I H1I 119.7 . . ?
C1I C1H H1H 119.9 . . ?
C1I C1H C1G 120.2(3) . . ?
C1G C1H H1H 119.9 . . ?
C1L C1G P1 120.68(19) . . ?
C1L C1G C1H 118.8(2) . . ?
C1H C1G P1 120.51(19) . . ?
C1A C1F H1F 119.8 . . ?
C1A C1F C1E 120.3(3) . . ?
C1E C1F H1F 119.8 . . ?
C1F C1E H1E 119.8 . . ?
C1D C1E C1F 120.5(3) . . ?
C1D C1E H1E 119.8 . . ?
C1C C1D H1D 120.2 . . ?
C1E C1D C1C 119.6(2) . . ?
C1E C1D H1D 120.2 . . ?
C2C C2B H2B 119.7 . . ?
C2C C2B C2A 120.5(2) . . ?
C2A C2B H2B 119.7 . . ?
C2B C2A P2 120.91(18) . . ?
C2B C2A C2F 118.7(2) . . ?
C2F C2A P2 120.32(18) . . ?
C2C C2D H2D 119.8 . . ?
C2E C2D C2C 120.4(3) . . ?
C2E C2D H2D 119.8 . . ?
C2D C2E H2E 119.8 . . ?
C2D C2E C2F 120.4(3) . . ?
C2F C2E H2E 119.8 . . ?
C2H C2G P2 118.5(2) . . ?
C2L C2G P2 122.1(2) . . ?
C2L C2G C2H 119.3(3) . . ?
C2A C2F H2F 120.0 . . ?
C2E C2F C2A 120.0(3) . . ?
C2E C2F H2F 120.0 . . ?
C2G C2H H2H 120.0 . . ?
C2I C2H C2G 120.0(3) . . ?
C2I C2H H2H 120.0 . . ?
C2H C2I H2I 120.0 . . ?
C2J C2I C2H 120.1(4) . . ?
C2J C2I H2I 120.0 . . ?
C2I C2J H2J 119.8 . . ?
C2K C2J C2I 120.5(3) . . ?
C2K C2J H2J 119.8 . . ?
C2G C2L H2L 120.2 . . ?
C2G C2L C2K 119.6(3) . . ?
C2K C2L H2L 120.2 . . ?
C2J C2K C2L 120.5(4) . . ?
C2J C2K H2K 119.7 . . ?
C2L C2K H2K 119.7 . . ?
F1 P3 F2 177.3(5) . . ?
F3 P3 F1 91.7(4) . . ?
F3 P3 F2 88.5(3) . . ?
F3 P3 F4 90.1(5) . . ?
F3 P3 F5 176.6(6) . . ?
F3 P3 F6 88.6(4) . . ?
F4 P3 F1 94.3(5) . . ?
F4 P3 F2 88.3(4) . . ?
F4 P3 F6 178.4(5) . . ?
F5 P3 F1 91.1(4) . . ?
F5 P3 F2 88.6(4) . . ?
F5 P3 F4 91.5(4) . . ?
F5 P3 F6 89.7(4) . . ?
F6 P3 F1 86.8(4) . . ?
F6 P3 F2 90.6(5) . . ?
F1A P3A F2A 175.5(12) . . ?
F3A P3A F1A 91.2(12) . . ?
F3A P3A F2A 93.3(10) . . ?
F3A P3A F4A 90.4(9) . . ?
F3A P3A F5A 176.7(10) . . ?
F3A P3A F6A 92.0(9) . . ?
F4A P3A F1A 88.9(10) . . ?
F4A P3A F2A 91.8(8) . . ?
F4A P3A F5A 87.6(7) . . ?
F4A P3A F6A 174.6(12) . . ?
F5A P3A F1A 91.5(10) . . ?
F5A P3A F2A 84.1(9) . . ?
F5A P3A F6A 89.7(9) . . ?
F6A P3A F1A 95.9(9) . . ?
F6A P3A F2A 83.3(11) . . ?

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
Pd01 P1 C1A C1B -92.0(2) . . . . ?
Pd01 P1 C1A C1F 85.1(2) . . . . ?
Pd01 P1 C0P Fe1 -54.78(16) . . . . ?
Pd01 P1 C0P C0B 34.0(2) . . . . ?
Pd01 P1 C0P C0A -144.41(18) . . . . ?
Pd01 P1 C1G C1L 16.2(2) . . . . ?
Pd01 P1 C1G C1H -166.58(17) . . . . ?
Pd01 O1 C8 C7 -173.88(18) . . . . ?
Pd01 O1 C8 C9 6.5(3) . . . . ?
Pd01 N1 C1 C2 -172.0(2) . . . . ?
Pd01 N1 C9 C4 171.59(17) . . . . ?
Pd01 N1 C9 C8 -8.0(2) . . . . ?
Pd01 P2 C1P Fe1 -22.16(19) . . . . ?
Pd01 P2 C1P CB -110.74(19) . . . . ?
Pd01 P2 C1P CA 67.3(2) . . . . ?
Pd01 P2 C2A C2B 5.0(2) . . . . ?
Pd01 P2 C2A C2F -172.53(18) . . . . ?
Pd01 P2 C2G C2H 36.1(2) . . . . ?
Pd01 P2 C2G C2L -143.4(2) . . . . ?
P1 C1A C1B C1C 177.6(2) . . . . ?
P1 C1A C1F C1E -178.6(2) . . . . ?
P1 C0P C0B C0C -178.16(17) . . . . ?
P1 C0P C0B Fe1 -117.87(18) . . . . ?
P1 C0P C0A Fe1 117.86(18) . . . . ?
P1 C0P C0A C0D 177.83(17) . . . . ?
C0C C0D C0A Fe1 58.96(18) . . . . ?
C0C C0D C0A C0P 0.8(3) . . . . ?
CC CD CA Fe1 -59.02(18) . . . . ?
CC CD CA C1P -0.4(3) . . . . ?
CC CB C1P Fe1 59.96(17) . . . . ?
CC CB C1P P2 178.00(17) . . . . ?
CC CB C1P CA -0.4(3) . . . . ?
Fe1 C0C C0D C0A -57.91(17) . . . . ?
Fe1 C0C C0B C0P 58.38(16) . . . . ?
Fe1 CC CD CA 57.93(17) . . . . ?
Fe1 CC CB C1P -58.17(16) . . . . ?
Fe1 C0P C0B C0C -60.30(17) . . . . ?
Fe1 C0P C0A C0D 59.97(16) . . . . ?
Fe1 C0D C0A C0P -58.14(16) . . . . ?
Fe1 CD CA C1P 58.63(15) . . . . ?
Fe1 CB C1P P2 118.04(17) . . . . ?
Fe1 CB C1P CA -60.35(15) . . . . ?
Fe1 CA C1P P2 -117.71(18) . . . . ?
Fe1 CA C1P CB 60.63(16) . . . . ?
Cl1 C5 C6 C7 -176.91(18) . . . . ?
O1 C8 C9 N1 1.4(3) . . . . ?
O1 C8 C9 C4 -178.2(2) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
C1 N1 C9 C4 -4.4(3) . . . . ?
C1 N1 C9 C8 176.0(2) . . . . ?
C3 C4 C5 Cl1 -5.6(3) . . . . ?
C3 C4 C5 C6 175.5(2) . . . . ?
C3 C4 C9 N1 2.8(3) . . . . ?
C3 C4 C9 C8 -177.7(2) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 C9 0.4(4) . . . . ?
P2 C2A C2F C2E 179.2(2) . . . . ?
P2 C2G C2H C2I -179.8(2) . . . . ?
P2 C2G C2L C2K 179.2(2) . . . . ?
C2C C2B C2A P2 -177.3(2) . . . . ?
C2C C2B C2A C2F 0.3(4) . . . . ?
C2C C2D C2E C2F 0.2(5) . . . . ?
Cl2 C7 C8 O1 -1.7(3) . . . . ?
Cl2 C7 C8 C9 177.96(17) . . . . ?
C4 C3 C2 C1 -1.8(4) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C5 C4 C9 N1 -178.2(2) . . . . ?
C5 C4 C9 C8 1.4(3) . . . . ?
C5 C6 C7 Cl2 -179.91(19) . . . . ?
C5 C6 C7 C8 1.8(4) . . . . ?
C6 C7 C8 O1 176.6(2) . . . . ?
C6 C7 C8 C9 -3.8(3) . . . . ?
C7 C8 C9 N1 -178.3(2) . . . . ?
C7 C8 C9 C4 2.2(3) . . . . ?
C9 N1 C1 C2 2.9(4) . . . . ?
C9 C4 C5 Cl1 175.43(17) . . . . ?
C9 C4 C5 C6 -3.5(3) . . . . ?
C1A P1 C0P Fe1 -176.69(14) . . . . ?
C1A P1 C0P C0B -87.9(2) . . . . ?
C1A P1 C0P C0A 93.7(2) . . . . ?
C1A P1 C1G C1L 135.88(19) . . . . ?
C1A P1 C1G C1H -46.9(2) . . . . ?
C1A C1F C1E C1D 1.0(5) . . . . ?
C0P P1 C1A C1B 35.0(2) . . . . ?
C0P P1 C1A C1F -147.9(2) . . . . ?
C0P P1 C1G C1L -113.8(2) . . . . ?
C0P P1 C1G C1H 63.4(2) . . . . ?
C0D C0C C0B Fe1 -58.39(18) . . . . ?
C0D C0C C0B C0P 0.0(3) . . . . ?
CD CC CB Fe1 58.32(18) . . . . ?
CD CC CB C1P 0.1(3) . . . . ?
CD CA C1P Fe1 -60.15(16) . . . . ?
CD CA C1P P2 -177.86(17) . . . . ?
CD CA C1P CB 0.5(3) . . . . ?
C0B C0C C0D Fe1 57.40(18) . . . . ?
C0B C0C C0D C0A -0.5(3) . . . . ?
C0B C0P C0A Fe1 -60.79(16) . . . . ?
C0B C0P C0A C0D -0.8(3) . . . . ?
CB CC CD Fe1 -57.78(18) . . . . ?
CB CC CD CA 0.2(3) . . . . ?
C0A C0P C0B C0C 0.5(3) . . . . ?
C0A C0P C0B Fe1 60.81(15) . . . . ?
C1B C1C C1D C1E -1.5(4) . . . . ?
C1B C1A C1F C1E -1.5(4) . . . . ?
C1P P2 C2A C2B 141.6(2) . . . . ?
C1P P2 C2A C2F -35.9(2) . . . . ?
C1P P2 C2G C2H -97.6(2) . . . . ?
C1P P2 C2G C2L 82.8(2) . . . . ?
C1L C1K C1J C1I 0.6(4) . . . . ?
C1K C1L C1G P1 175.7(2) . . . . ?
C1K C1L C1G C1H -1.6(4) . . . . ?
C1K C1J C1I C1H -0.6(5) . . . . ?
C1J C1I C1H C1G -0.5(4) . . . . ?
C1I C1H C1G P1 -175.8(2) . . . . ?
C1I C1H C1G C1L 1.6(4) . . . . ?
C1G P1 C1A C1B 147.2(2) . . . . ?
C1G P1 C1A C1F -35.7(2) . . . . ?
C1G P1 C0P Fe1 71.53(17) . . . . ?
C1G P1 C0P C0B 160.32(19) . . . . ?
C1G P1 C0P C0A -18.1(2) . . . . ?
C1G C1L C1K C1J 0.5(4) . . . . ?
C1F C1A C1B C1C 0.6(4) . . . . ?
C1F C1E C1D C1C 0.5(5) . . . . ?
C1D C1C C1B C1A 1.0(4) . . . . ?
C2B C2C C2D C2E 1.7(5) . . . . ?
C2B C2A C2F C2E 1.6(4) . . . . ?
C2A P2 C1P Fe1 -148.54(14) . . . . ?
C2A P2 C1P CB 122.9(2) . . . . ?
C2A P2 C1P CA -59.1(2) . . . . ?
C2A P2 C2G C2H 154.2(2) . . . . ?
C2A P2 C2G C2L -25.3(2) . . . . ?
C2D C2C C2B C2A -1.9(4) . . . . ?
C2D C2E C2F C2A -1.9(4) . . . . ?
C2G P2 C1P Fe1 97.19(16) . . . . ?
C2G P2 C1P CB 8.6(2) . . . . ?
C2G P2 C1P CA -173.3(2) . . . . ?
C2G P2 C2A C2B -109.8(2) . . . . ?
C2G P2 C2A C2F 72.7(2) . . . . ?
C2G C2H C2I C2J 0.7(5) . . . . ?
C2G C2L C2K C2J 0.4(5) . . . . ?
C2H C2G C2L C2K -0.4(4) . . . . ?
C2H C2I C2J C2K -0.6(5) . . . . ?
C2I C2J C2K C2L 0.0(5) . . . . ?
C2L C2G C2H C2I -0.2(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT911_pd_dppf_8hqcl2      
;
PROBLEM:Missing FCF Refl Between Thmin & STh/L= 0.600
RESPONSE: The orientation of the crystal in the diffractometer and a very
long axis prevented us to collect all possible reflections below THmax
;
# end Validation Reply Form
####################################################################### 
# 
# 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_pd_dppf_8hq_cli
_database_code_depnum_ccdc_archive 'CCDC 1963632'
loop_
_audit_author_name
_audit_author_address
'Esteban Rodriguez'
;Universidad de la Republica
Uruguay
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H31 Cl Fe I N O P2 Pd, F6 P1'
_chemical_formula_sum            'C43 H31 Cl F6 Fe I N O P3 Pd'
_chemical_formula_weight         1109.20
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   12.1289(2)
_cell_length_b                   36.9940(7)
_cell_length_c                   9.7312(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.7210(10)
_cell_angle_gamma                90
_cell_volume                     4083.92(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.186
_cell_measurement_theta_min      3.897
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    14.607
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5)was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30208
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.347
_diffrn_reflns_theta_min         4.781
_diffrn_ambient_temperature      298(29
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6800
_reflns_number_total             7446
_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       'APEX 2 v2014.5-0 (Bruker AXS)'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.843
_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)+(0.0285P)²+5.9784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P3-F1 \\sim P3-F2 \\sim P3-F4 \\sim P3-F5 \\sim P3-F6
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
\\sim F6-F5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
P3A \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(P3) = Uanis(P3A)
4. Rigid body (RIGU) restrains
 P3, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 P3A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{P3, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.005, 1-3: 0.04
as
{P3A, F1A, F2A, F3A, F4A, F5A, F6A}
6. Others
 Sof(P3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C0B(H0B), C00G(H00G), C00J(H00J), C00M(H00M),
 C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K)
;
_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 0.41268(2) 0.39695(2) 0.38547(3) 0.03230(7) Uani 1 1 d . . . . .
P1 P 0.47351(7) 0.34270(2) 0.32751(10) 0.03374(18) Uani 1 1 d . . . . .
I1 I 0.27950(2) 0.51724(2) 0.55537(3) 0.04669(8) Uani 1 1 d . . . . .
Cl1 Cl 0.70785(9) 0.48926(3) 1.02847(11) 0.0558(2) Uani 1 1 d . . . . .
C1 C 0.6717(3) 0.38942(10) 0.6230(4) 0.0447(9) Uani 1 1 d . . . . .
H1 H 0.6845 0.3704 0.5681 0.054 Uiso 1 1 calc R . . . .
O1 O 0.3693(2) 0.44529(7) 0.4537(3) 0.0407(6) Uani 1 1 d . . . . .
N1 N 0.5697(2) 0.40679(8) 0.5702(3) 0.0370(6) Uani 1 1 d . . . . .
C2 C 0.7615(4) 0.39797(12) 0.7564(4) 0.0516(10) Uani 1 1 d . . . . .
H2 H 0.8315 0.3849 0.7894 0.062 Uiso 1 1 calc R . . . .
P2 P 0.23213(7) 0.39644(2) 0.20391(9) 0.03367(18) Uani 1 1 d . . . . .
Fe03 Fe 0.20763(5) 0.30716(2) 0.14571(6) 0.03814(13) Uani 1 1 d . . . . .
C3 C 0.7423(3) 0.42635(11) 0.8366(4) 0.0487(9) Uani 1 1 d . . . . .
H3 H 0.7992 0.4321 0.9270 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6383(3) 0.44676(10) 0.7839(4) 0.0381(8) Uani 1 1 d . . . . .
C5 C 0.6120(3) 0.47722(10) 0.8545(4) 0.0403(8) Uani 1 1 d . . . . .
C6 C 0.5123(3) 0.49693(10) 0.7900(4) 0.0412(8) Uani 1 1 d . . . . .
H6 H 0.4978 0.5172 0.8374 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4312(3) 0.48686(9) 0.6519(4) 0.0368(7) Uani 1 1 d . . . . .
C8 C 0.4465(3) 0.45608(9) 0.5789(4) 0.0341(7) Uani 1 1 d . . . . .
C0B C 0.3283(3) 0.31273(10) 0.0467(4) 0.0414(8) Uani 1 1 d . . . . .
H0B H 0.3350 0.3321 -0.0109 0.050 Uiso 1 1 calc R . . . .
C9 C 0.5529(3) 0.43639(9) 0.6469(4) 0.0346(7) Uani 1 1 d . . . . .
C0E C 0.3835(3) 0.30973(9) 0.2040(4) 0.0367(7) Uani 1 1 d . . . . .
C00G C 0.3504(3) 0.27534(10) 0.2457(5) 0.0462(9) Uani 1 1 d . . . . .
H00G H 0.3739 0.2661 0.3407 0.055 Uiso 1 1 calc R . . . .
C00H C 0.1354(3) 0.43027(10) 0.2372(4) 0.0371(8) Uani 1 1 d . . . . .
C00I C 0.1481(3) 0.35550(10) 0.1796(4) 0.0376(8) Uani 1 1 d . . . . .
C00J C 0.0697(3) 0.42123(11) 0.3233(4) 0.0448(9) Uani 1 1 d . . . . .
H00J H 0.0750 0.3981 0.3628 0.054 Uiso 1 1 calc R . . . .
C00L C 0.5932(3) 0.34929(9) 0.2578(4) 0.0361(7) Uani 1 1 d . . . . .
C00M C 0.6428(3) 0.38304(11) 0.2611(4) 0.0445(9) Uani 1 1 d . . . . .
H00M H 0.6157 0.4026 0.3004 0.053 Uiso 1 1 calc R . . . .
C00P C 0.2758(4) 0.25805(11) 0.1175(5) 0.0533(10) Uani 1 1 d . . . . .
H00P H 0.2415 0.2354 0.1139 0.064 Uiso 1 1 calc R . . . .
C00Q C 0.2405(3) 0.40792(10) 0.0262(4) 0.0392(8) Uani 1 1 d . . . . .
C00R C 0.0704(3) 0.34042(11) 0.0437(4) 0.0450(9) Uani 1 1 d . . . . .
H00R H 0.0525 0.3505 -0.0492 0.054 Uiso 1 1 calc R . . . .
C00S C 0.3473(4) 0.40851(11) 0.0063(4) 0.0469(9) Uani 1 1 d . . . . .
H00S H 0.4165 0.4044 0.0856 0.056 Uiso 1 1 calc R . . . .
C00T C 0.5276(4) 0.31837(10) 0.5009(4) 0.0446(9) Uani 1 1 d . . . . .
C00U C 0.6342(3) 0.32037(11) 0.1973(4) 0.0466(9) Uani 1 1 d . . . . .
H00U H 0.6002 0.2976 0.1917 0.056 Uiso 1 1 calc R . . . .
C00V C -0.0042(3) 0.44681(13) 0.3503(5) 0.0544(10) Uani 1 1 d . . . . .
H00V H -0.0474 0.4408 0.4092 0.065 Uiso 1 1 calc R . . . .
C00X C -0.0139(3) 0.48071(12) 0.2908(5) 0.0535(10) Uani 1 1 d . . . . .
H00X H -0.0649 0.4975 0.3071 0.064 Uiso 1 1 calc R . . . .
C00Y C 0.7748(4) 0.35916(14) 0.1501(5) 0.0600(11) Uani 1 1 d . . . . .
H00Y H 0.8363 0.3624 0.1154 0.072 Uiso 1 1 calc R . . . .
C00Z C 0.2616(3) 0.28052(11) -0.0040(5) 0.0499(10) Uani 1 1 d . . . . .
H00Z H 0.2164 0.2753 -0.1012 0.060 Uiso 1 1 calc R . . . .
C011 C 0.1489(3) 0.33099(10) 0.2941(4) 0.0457(9) Uani 1 1 d . . . . .
H011 H 0.1914 0.3339 0.3938 0.055 Uiso 1 1 calc R . . . .
C012 C 0.0519(4) 0.48970(12) 0.2072(5) 0.0584(11) Uani 1 1 d . . . . .
H012 H 0.0456 0.5127 0.1669 0.070 Uiso 1 1 calc R . . . .
C013 C 0.7256(4) 0.32554(13) 0.1456(5) 0.0580(11) Uani 1 1 d . . . . .
H013 H 0.7540 0.3061 0.1074 0.070 Uiso 1 1 calc R . . . .
C014 C 0.0262(3) 0.30742(12) 0.0769(5) 0.0555(11) Uani 1 1 d . . . . .
H014 H -0.0260 0.2921 0.0088 0.067 Uiso 1 1 calc R . . . .
C015 C 0.7325(4) 0.38798(13) 0.2061(5) 0.0580(11) Uani 1 1 d . . . . .
H015 H 0.7643 0.4109 0.2070 0.070 Uiso 1 1 calc R . . . .
C017 C 0.1282(4) 0.46458(11) 0.1819(5) 0.0509(10) Uani 1 1 d . . . . .
H017 H 0.1744 0.4711 0.1273 0.061 Uiso 1 1 calc R . . . .
C018 C 0.0735(4) 0.30156(11) 0.2286(5) 0.0537(10) Uani 1 1 d . . . . .
H018 H 0.0581 0.2818 0.2780 0.064 Uiso 1 1 calc R . . . .
C019 C 0.1380(4) 0.41518(12) -0.0931(4) 0.0519(10) Uani 1 1 d . . . . .
H019 H 0.0653 0.4156 -0.0809 0.062 Uiso 1 1 calc R . . . .
C01A C 0.2504(5) 0.42160(13) -0.2487(5) 0.0663(13) Uani 1 1 d . . . . .
H01A H 0.2538 0.4258 -0.3413 0.080 Uiso 1 1 calc R . . . .
C01C C 0.6279(4) 0.29693(11) 0.5403(5) 0.0594(11) Uani 1 1 d . . . . .
H01C H 0.6679 0.2940 0.4753 0.071 Uiso 1 1 calc R . . . .
C01D C 0.4664(5) 0.32277(13) 0.5978(5) 0.0629(12) Uani 1 1 d . . . . .
C01E C 0.3520(5) 0.41521(13) -0.1322(5) 0.0622(12) Uani 1 1 d . . . . .
H01E H 0.4242 0.4153 -0.1455 0.075 Uiso 1 1 calc R . . . .
C01F C 0.1451(5) 0.42184(13) -0.2304(5) 0.0637(12) Uani 1 1 d . . . . .
H01F H 0.0767 0.4265 -0.3103 0.076 Uiso 1 1 calc R . . . .
C01G C 0.5093(6) 0.30505(17) 0.7336(6) 0.0854(18) Uani 1 1 d . . . . .
H01G H 0.4697 0.3074 0.7993 0.103 Uiso 1 1 calc R . . . .
C01H C 0.6093(7) 0.28418(15) 0.7707(6) 0.091(2) Uani 1 1 d . . . . .
H01H H 0.6368 0.2728 0.8617 0.109 Uiso 1 1 calc R . . . .
C01K C 0.6690(6) 0.27985(14) 0.6768(6) 0.0847(18) Uani 1 1 d . . . . .
H01K H 0.7366 0.2656 0.7034 0.102 Uiso 1 1 calc R . . . .
P3 P 0.9803(7) 0.3211(2) 0.5954(10) 0.0712(4) Uani 0.395(6) 1 d D U P A 1
F1 F 0.9792(12) 0.2867(3) 0.6830(13) 0.111(3) Uani 0.395(6) 1 d D U P A 1
F2 F 1.0110(12) 0.3530(3) 0.5196(11) 0.098(3) Uani 0.395(6) 1 d D U P A 1
F3 F 1.1288(7) 0.3249(3) 0.6742(13) 0.119(3) Uani 0.395(6) 1 d D U P A 1
F4 F 0.9850(10) 0.3530(2) 0.6961(9) 0.095(3) Uani 0.395(6) 1 d D U P A 1
F5 F 0.8457(6) 0.3324(3) 0.5298(11) 0.097(3) Uani 0.395(6) 1 d D U P A 1
F6 F 0.9809(12) 0.2891(2) 0.4961(11) 0.124(3) Uani 0.395(6) 1 d D U P A 1
P3A P 0.9845(4) 0.31916(14) 0.5981(7) 0.0712(4) Uani 0.605(6) 1 d D U P A 2
F1A F 0.8756(6) 0.3018(3) 0.4803(7) 0.131(3) Uani 0.605(6) 1 d D U P A 2
F2A F 1.0883(7) 0.3357(3) 0.7209(7) 0.127(3) Uani 0.605(6) 1 d D U P A 2
F3A F 0.9829(8) 0.3472(2) 0.4635(7) 0.105(2) Uani 0.605(6) 1 d D U P A 2
F4A F 0.9051(8) 0.3411(3) 0.6588(10) 0.136(2) Uani 0.605(6) 1 d D U P A 2
F5A F 0.9784(9) 0.2940(2) 0.7265(7) 0.112(2) Uani 0.605(6) 1 d D U P A 2
F6A F 1.0679(6) 0.2953(2) 0.5481(8) 0.112(2) Uani 0.605(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 2.2771(9) . ?
Pd1 O1 2.040(2) . ?
Pd1 N1 2.137(3) . ?
Pd1 P2 2.2759(9) . ?
P1 C0E 1.788(3) . ?
P1 C00L 1.823(4) . ?
P1 C00T 1.818(4) . ?
I1 C7 2.076(4) . ?
Cl1 C5 1.739(4) . ?
C1 H1 0.9300 . ?
C1 N1 1.325(5) . ?
C1 C2 1.404(5) . ?
O1 C8 1.309(4) . ?
N1 C9 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
P2 C00H 1.821(3) . ?
P2 C00I 1.794(4) . ?
P2 C00Q 1.818(4) . ?
Fe03 C0B 2.027(4) . ?
Fe03 C0E 2.006(3) . ?
Fe03 C00G 2.034(4) . ?
Fe03 C00I 1.999(3) . ?
Fe03 C00P 2.054(4) . ?
Fe03 C00R 2.025(4) . ?
Fe03 C00Z 2.049(4) . ?
Fe03 C011 2.024(4) . ?
Fe03 C014 2.061(4) . ?
Fe03 C018 2.066(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(5) . ?
C4 C5 1.414(5) . ?
C4 C9 1.421(5) . ?
C5 C6 1.360(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.406(5) . ?
C7 C8 1.389(5) . ?
C8 C9 1.425(5) . ?
C0B H0B 0.9300 . ?
C0B C0E 1.441(5) . ?
C0B C00Z 1.427(5) . ?
C0E C00G 1.436(5) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.409(6) . ?
C00H C00J 1.386(5) . ?
C00H C017 1.370(5) . ?
C00I C00R 1.437(5) . ?
C00I C011 1.434(5) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.391(5) . ?
C00L C00M 1.382(5) . ?
C00L C00U 1.395(5) . ?
C00M H00M 0.9300 . ?
C00M C015 1.384(6) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.406(6) . ?
C00Q C00S 1.376(5) . ?
C00Q C019 1.394(5) . ?
C00R H00R 0.9300 . ?
C00R C014 1.416(6) . ?
C00S H00S 0.9300 . ?
C00S C01E 1.391(6) . ?
C00T C01C 1.388(6) . ?
C00T C01D 1.400(6) . ?
C00U H00U 0.9300 . ?
C00U C013 1.382(6) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.369(6) . ?
C00X H00X 0.9300 . ?
C00X C012 1.367(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.374(7) . ?
C00Y C015 1.377(6) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C011 C018 1.420(6) . ?
C012 H012 0.9300 . ?
C012 C017 1.394(6) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C018 1.398(6) . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01F 1.391(6) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.368(7) . ?
C01A C01F 1.351(7) . ?
C01C H01C 0.9300 . ?
C01C C01K 1.394(7) . ?
C01D C01G 1.400(7) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01H 1.374(9) . ?
C01H H01H 0.9300 . ?
C01H C01K 1.361(9) . ?
C01K H01K 0.9300 . ?
P3 F1 1.534(6) . ?
P3 F2 1.505(6) . ?
P3 F3 1.695(8) . ?
P3 F4 1.521(5) . ?
P3 F5 1.583(6) . ?
P3 F6 1.531(5) . ?
P3A F1A 1.548(6) . ?
P3A F2A 1.523(6) . ?
P3A F3A 1.665(7) . ?
P3A F4A 1.529(5) . ?
P3A F5A 1.582(6) . ?
P3A F6A 1.544(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
O1 Pd1 P1 175.28(7) . . ?
O1 Pd1 N1 80.38(10) . . ?
O1 Pd1 P2 88.37(7) . . ?
N1 Pd1 P1 95.05(8) . . ?
N1 Pd1 P2 168.70(8) . . ?
P2 Pd1 P1 96.17(3) . . ?
C0E P1 Pd1 126.41(12) . . ?
C0E P1 C00L 102.60(16) . . ?
C0E P1 C00T 102.73(17) . . ?
C00L P1 Pd1 110.16(12) . . ?
C00T P1 Pd1 104.40(13) . . ?
C00T P1 C00L 109.78(18) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.2(4) . . ?
C2 C1 H1 117.9 . . ?
C8 O1 Pd1 112.8(2) . . ?
C1 N1 Pd1 132.4(3) . . ?
C1 N1 C9 118.1(3) . . ?
C9 N1 Pd1 109.4(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 H2 121.2 . . ?
C00H P2 Pd1 111.08(11) . . ?
C00I P2 Pd1 117.08(12) . . ?
C00I P2 C00H 103.40(16) . . ?
C00I P2 C00Q 106.99(17) . . ?
C00Q P2 Pd1 111.99(12) . . ?
C00Q P2 C00H 105.35(17) . . ?
C0B Fe03 C00G 69.57(16) . . ?
C0B Fe03 C00P 68.53(17) . . ?
C0B Fe03 C00Z 40.97(15) . . ?
C0B Fe03 C014 135.45(18) . . ?
C0B Fe03 C018 175.01(17) . . ?
C0E Fe03 C0B 41.86(15) . . ?
C0E Fe03 C00G 41.62(14) . . ?
C0E Fe03 C00P 69.00(15) . . ?
C0E Fe03 C00R 135.81(15) . . ?
C0E Fe03 C00Z 69.42(15) . . ?
C0E Fe03 C011 112.66(15) . . ?
C0E Fe03 C014 176.21(17) . . ?
C0E Fe03 C018 143.13(17) . . ?
C00G Fe03 C00P 40.31(16) . . ?
C00G Fe03 C00Z 68.29(17) . . ?
C00G Fe03 C014 142.01(17) . . ?
C00G Fe03 C018 114.18(18) . . ?
C00I Fe03 C0B 110.57(15) . . ?
C00I Fe03 C0E 108.74(14) . . ?
C00I Fe03 C00G 137.28(15) . . ?
C00I Fe03 C00P 177.52(16) . . ?
C00I Fe03 C00R 41.85(14) . . ?
C00I Fe03 C00Z 140.59(17) . . ?
C00I Fe03 C011 41.74(15) . . ?
C00I Fe03 C014 69.07(15) . . ?
C00I Fe03 C018 69.19(15) . . ?
C00P Fe03 C014 113.25(16) . . ?
C00P Fe03 C018 111.91(17) . . ?
C00R Fe03 C0B 108.16(16) . . ?
C00R Fe03 C00G 177.40(16) . . ?
C00R Fe03 C00P 140.51(16) . . ?
C00R Fe03 C00Z 110.95(17) . . ?
C00R Fe03 C014 40.54(16) . . ?
C00R Fe03 C018 68.16(18) . . ?
C00Z Fe03 C00P 40.07(18) . . ?
C00Z Fe03 C014 110.14(17) . . ?
C00Z Fe03 C018 136.31(17) . . ?
C011 Fe03 C0B 142.20(15) . . ?
C011 Fe03 C00G 111.43(17) . . ?
C011 Fe03 C00P 137.75(18) . . ?
C011 Fe03 C00R 69.48(16) . . ?
C011 Fe03 C00Z 176.77(16) . . ?
C011 Fe03 C014 67.96(17) . . ?
C011 Fe03 C018 40.61(16) . . ?
C014 Fe03 C018 39.59(18) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 125.5(3) . . ?
C3 C4 C9 117.4(3) . . ?
C5 C4 C9 117.1(3) . . ?
C4 C5 Cl1 119.3(3) . . ?
C6 C5 Cl1 119.4(3) . . ?
C6 C5 C4 121.3(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 I1 119.8(3) . . ?
C8 C7 I1 118.0(3) . . ?
C8 C7 C6 122.1(3) . . ?
O1 C8 C7 123.0(3) . . ?
O1 C8 C9 120.6(3) . . ?
C7 C8 C9 116.4(3) . . ?
Fe03 C0B H0B 126.6 . . ?
C0E C0B Fe03 68.3(2) . . ?
C0E C0B H0B 126.4 . . ?
C00Z C0B Fe03 70.3(2) . . ?
C00Z C0B H0B 126.4 . . ?
C00Z C0B C0E 107.3(4) . . ?
N1 C9 C4 121.6(3) . . ?
N1 C9 C8 115.9(3) . . ?
C4 C9 C8 122.5(3) . . ?
P1 C0E Fe03 123.89(18) . . ?
C0B C0E P1 127.2(3) . . ?
C0B C0E Fe03 69.9(2) . . ?
C00G C0E P1 125.4(3) . . ?
C00G C0E Fe03 70.2(2) . . ?
C00G C0E C0B 107.3(3) . . ?
Fe03 C00G H00G 126.8 . . ?
C0E C00G Fe03 68.1(2) . . ?
C0E C00G H00G 126.0 . . ?
C00P C00G Fe03 70.6(2) . . ?
C00P C00G C0E 107.9(4) . . ?
C00P C00G H00G 126.0 . . ?
C00J C00H P2 119.1(3) . . ?
C017 C00H P2 121.5(3) . . ?
C017 C00H C00J 119.4(3) . . ?
P2 C00I Fe03 123.71(18) . . ?
C00R C00I P2 127.3(3) . . ?
C00R C00I Fe03 70.0(2) . . ?
C011 C00I P2 125.7(3) . . ?
C011 C00I Fe03 70.1(2) . . ?
C011 C00I C00R 107.0(3) . . ?
C00H C00J H00J 120.1 . . ?
C00H C00J C00V 119.8(4) . . ?
C00V C00J H00J 120.1 . . ?
C00M C00L P1 120.7(3) . . ?
C00M C00L C00U 119.0(3) . . ?
C00U C00L P1 120.3(3) . . ?
C00L C00M H00M 119.8 . . ?
C00L C00M C015 120.4(4) . . ?
C015 C00M H00M 119.8 . . ?
Fe03 C00P H00P 127.3 . . ?
C00G C00P Fe03 69.1(2) . . ?
C00G C00P H00P 125.5 . . ?
C00Z C00P Fe03 69.8(2) . . ?
C00Z C00P C00G 109.0(4) . . ?
C00Z C00P H00P 125.5 . . ?
C00S C00Q P2 120.6(3) . . ?
C00S C00Q C019 119.1(4) . . ?
C019 C00Q P2 120.3(3) . . ?
Fe03 C00R H00R 126.1 . . ?
C00I C00R Fe03 68.1(2) . . ?
C00I C00R H00R 126.2 . . ?
C014 C00R Fe03 71.1(2) . . ?
C014 C00R C00I 107.6(4) . . ?
C014 C00R H00R 126.2 . . ?
C00Q C00S H00S 119.9 . . ?
C00Q C00S C01E 120.2(4) . . ?
C01E C00S H00S 119.9 . . ?
C01C C00T P1 122.2(3) . . ?
C01C C00T C01D 120.1(4) . . ?
C01D C00T P1 117.7(3) . . ?
C00L C00U H00U 120.0 . . ?
C013 C00U C00L 120.0(4) . . ?
C013 C00U H00U 120.0 . . ?
C00J C00V H00V 119.7 . . ?
C00X C00V C00J 120.5(4) . . ?
C00X C00V H00V 119.7 . . ?
C00V C00X H00X 120.2 . . ?
C012 C00X C00V 119.6(4) . . ?
C012 C00X H00X 120.2 . . ?
C013 C00Y H00Y 120.2 . . ?
C013 C00Y C015 119.7(4) . . ?
C015 C00Y H00Y 120.2 . . ?
Fe03 C00Z H00Z 126.9 . . ?
C0B C00Z Fe03 68.7(2) . . ?
C0B C00Z H00Z 125.8 . . ?
C00P C00Z Fe03 70.2(2) . . ?
C00P C00Z C0B 108.5(4) . . ?
C00P C00Z H00Z 125.8 . . ?
Fe03 C011 H011 126.1 . . ?
C00I C011 Fe03 68.2(2) . . ?
C00I C011 H011 126.0 . . ?
C018 C011 Fe03 71.3(2) . . ?
C018 C011 C00I 108.0(4) . . ?
C018 C011 H011 126.0 . . ?
C00X C012 H012 119.8 . . ?
C00X C012 C017 120.4(4) . . ?
C017 C012 H012 119.8 . . ?
C00U C013 H013 119.7 . . ?
C00Y C013 C00U 120.6(4) . . ?
C00Y C013 H013 119.7 . . ?
Fe03 C014 H014 127.4 . . ?
C00R C014 Fe03 68.3(2) . . ?
C00R C014 H014 125.4 . . ?
C018 C014 Fe03 70.4(2) . . ?
C018 C014 C00R 109.1(4) . . ?
C018 C014 H014 125.4 . . ?
C00M C015 H015 119.8 . . ?
C00Y C015 C00M 120.3(4) . . ?
C00Y C015 H015 119.8 . . ?
C00H C017 C012 120.2(4) . . ?
C00H C017 H017 119.9 . . ?
C012 C017 H017 119.9 . . ?
Fe03 C018 H018 127.6 . . ?
C011 C018 Fe03 68.1(2) . . ?
C011 C018 H018 125.9 . . ?
C014 C018 Fe03 70.0(2) . . ?
C014 C018 C011 108.3(4) . . ?
C014 C018 H018 125.9 . . ?
C00Q C019 H019 120.2 . . ?
C01F C019 C00Q 119.6(4) . . ?
C01F C019 H019 120.2 . . ?
C01E C01A H01A 119.7 . . ?
C01F C01A H01A 119.7 . . ?
C01F C01A C01E 120.5(4) . . ?
C00T C01C H01C 119.8 . . ?
C00T C01C C01K 120.4(5) . . ?
C01K C01C H01C 119.8 . . ?
C01G C01D C00T 118.2(5) . . ?
C00S C01E H01E 120.0 . . ?
C01A C01E C00S 120.0(4) . . ?
C01A C01E H01E 120.0 . . ?
C019 C01F H01F 119.7 . . ?
C01A C01F C019 120.6(4) . . ?
C01A C01F H01F 119.7 . . ?
C01D C01G H01G 119.7 . . ?
C01H C01G C01D 120.7(6) . . ?
C01H C01G H01G 119.7 . . ?
C01G C01H H01H 119.4 . . ?
C01K C01H C01G 121.3(5) . . ?
C01K C01H H01H 119.4 . . ?
C01C C01K H01K 120.3 . . ?
C01H C01K C01C 119.4(6) . . ?
C01H C01K H01K 120.3 . . ?
F1 P3 F3 91.9(7) . . ?
F1 P3 F5 103.4(6) . . ?
F2 P3 F1 166.8(9) . . ?
F2 P3 F3 75.5(6) . . ?
F2 P3 F4 75.5(7) . . ?
F2 P3 F5 89.7(8) . . ?
F2 P3 F6 103.8(7) . . ?
F4 P3 F1 106.9(7) . . ?
F4 P3 F3 81.5(6) . . ?
F4 P3 F5 81.6(6) . . ?
F4 P3 F6 177.7(7) . . ?
F5 P3 F3 159.9(7) . . ?
F6 P3 F1 73.3(7) . . ?
F6 P3 F3 96.2(6) . . ?
F6 P3 F5 100.6(6) . . ?
F1A P3A F3A 84.6(5) . . ?
F1A P3A F5A 94.3(5) . . ?
F2A P3A F1A 176.5(6) . . ?
F2A P3A F3A 98.3(5) . . ?
F2A P3A F4A 86.7(5) . . ?
F2A P3A F5A 82.7(5) . . ?
F2A P3A F6A 91.4(5) . . ?
F4A P3A F1A 91.0(6) . . ?
F4A P3A F3A 98.0(6) . . ?
F4A P3A F5A 78.2(6) . . ?
F4A P3A F6A 175.6(6) . . ?
F5A P3A F3A 176.1(6) . . ?
F6A P3A F1A 90.7(5) . . ?
F6A P3A F3A 86.2(5) . . ?
F6A P3A F5A 97.6(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 C0E Fe03 -20.8(3) . . . . ?
Pd1 P1 C0E C0B 68.6(3) . . . . ?
Pd1 P1 C0E C00G -109.5(3) . . . . ?
Pd1 P1 C00L C00M 7.0(3) . . . . ?
Pd1 P1 C00L C00U -171.6(3) . . . . ?
Pd1 P1 C00T C01C -140.4(3) . . . . ?
Pd1 P1 C00T C01D 37.6(3) . . . . ?
Pd1 O1 C8 C7 -175.2(3) . . . . ?
Pd1 O1 C8 C9 5.3(4) . . . . ?
Pd1 N1 C9 C4 173.0(3) . . . . ?
Pd1 N1 C9 C8 -8.2(4) . . . . ?
Pd1 P2 C00H C00J -87.1(3) . . . . ?
Pd1 P2 C00H C017 91.4(3) . . . . ?
Pd1 P2 C00I Fe03 -55.3(2) . . . . ?
Pd1 P2 C00I C00R -144.8(3) . . . . ?
Pd1 P2 C00I C011 33.3(3) . . . . ?
Pd1 P2 C00Q C00S 13.2(3) . . . . ?
Pd1 P2 C00Q C019 -168.8(3) . . . . ?
P1 C0E C00G Fe03 118.1(3) . . . . ?
P1 C0E C00G C00P 177.8(3) . . . . ?
P1 C00L C00M C015 -179.1(3) . . . . ?
P1 C00L C00U C013 -179.6(3) . . . . ?
P1 C00T C01C C01K 177.5(4) . . . . ?
P1 C00T C01D C01G -178.1(4) . . . . ?
I1 C7 C8 O1 -0.8(5) . . . . ?
I1 C7 C8 C9 178.6(2) . . . . ?
Cl1 C5 C6 C7 -177.5(3) . . . . ?
C1 N1 C9 C4 -4.4(5) . . . . ?
C1 N1 C9 C8 174.4(3) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
O1 C8 C9 N1 2.3(5) . . . . ?
O1 C8 C9 C4 -178.9(3) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C2 C1 N1 Pd1 -173.0(3) . . . . ?
C2 C1 N1 C9 3.7(6) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C2 C3 C4 C9 1.5(6) . . . . ?
P2 C00H C00J C00V 179.7(3) . . . . ?
P2 C00H C017 C012 178.9(3) . . . . ?
P2 C00I C00R Fe03 117.7(3) . . . . ?
P2 C00I C00R C014 178.2(3) . . . . ?
P2 C00I C011 Fe03 -117.8(3) . . . . ?
P2 C00I C011 C018 -178.2(3) . . . . ?
P2 C00Q C00S C01E 176.2(3) . . . . ?
P2 C00Q C019 C01F -176.2(3) . . . . ?
Fe03 C0B C0E P1 -117.9(3) . . . . ?
Fe03 C0B C0E C00G 60.6(2) . . . . ?
Fe03 C0B C00Z C00P -59.1(3) . . . . ?
Fe03 C0E C00G C00P 59.6(3) . . . . ?
Fe03 C00G C00P C00Z 58.4(3) . . . . ?
Fe03 C00I C00R C014 60.4(3) . . . . ?
Fe03 C00I C011 C018 -60.4(3) . . . . ?
Fe03 C00P C00Z C0B 58.2(3) . . . . ?
Fe03 C00R C014 C018 58.7(3) . . . . ?
Fe03 C011 C018 C014 -58.6(3) . . . . ?
Fe03 C014 C018 C011 57.5(3) . . . . ?
C3 C4 C5 Cl1 -5.8(5) . . . . ?
C3 C4 C5 C6 175.2(4) . . . . ?
C3 C4 C9 N1 1.9(5) . . . . ?
C3 C4 C9 C8 -176.9(3) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C5 C4 C9 N1 -179.2(3) . . . . ?
C5 C4 C9 C8 2.0(5) . . . . ?
C5 C6 C7 I1 179.9(3) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C6 C7 C8 O1 176.6(3) . . . . ?
C6 C7 C8 C9 -3.9(5) . . . . ?
C7 C8 C9 N1 -177.2(3) . . . . ?
C7 C8 C9 C4 1.6(5) . . . . ?
C0B C0E C00G Fe03 -60.3(2) . . . . ?
C0B C0E C00G C00P -0.7(4) . . . . ?
C9 C4 C5 Cl1 175.4(3) . . . . ?
C9 C4 C5 C6 -3.7(5) . . . . ?
C0E P1 C00L C00M 143.9(3) . . . . ?
C0E P1 C00L C00U -34.7(3) . . . . ?
C0E P1 C00T C01C 86.2(4) . . . . ?
C0E P1 C00T C01D -95.8(3) . . . . ?
C0E C0B C00Z Fe03 58.5(2) . . . . ?
C0E C0B C00Z C00P -0.6(4) . . . . ?
C0E C00G C00P Fe03 -58.1(3) . . . . ?
C0E C00G C00P C00Z 0.3(4) . . . . ?
C00G C00P C00Z Fe03 -58.0(3) . . . . ?
C00G C00P C00Z C0B 0.2(5) . . . . ?
C00H P2 C00I Fe03 -177.8(2) . . . . ?
C00H P2 C00I C00R 92.7(3) . . . . ?
C00H P2 C00I C011 -89.2(3) . . . . ?
C00H P2 C00Q C00S 134.1(3) . . . . ?
C00H P2 C00Q C019 -47.9(4) . . . . ?
C00H C00J C00V C00X 0.9(6) . . . . ?
C00I P2 C00H C00J 39.3(3) . . . . ?
C00I P2 C00H C017 -142.2(3) . . . . ?
C00I P2 C00Q C00S -116.3(3) . . . . ?
C00I P2 C00Q C019 61.7(3) . . . . ?
C00I C00R C014 Fe03 -58.6(2) . . . . ?
C00I C00R C014 C018 0.1(4) . . . . ?
C00I C011 C018 Fe03 58.5(3) . . . . ?
C00I C011 C018 C014 -0.1(4) . . . . ?
C00J C00H C017 C012 -2.6(6) . . . . ?
C00J C00V C00X C012 -1.6(7) . . . . ?
C00L P1 C0E Fe03 -147.9(2) . . . . ?
C00L P1 C0E C0B -58.5(3) . . . . ?
C00L P1 C0E C00G 123.3(3) . . . . ?
C00L P1 C00T C01C -22.4(4) . . . . ?
C00L P1 C00T C01D 155.6(3) . . . . ?
C00L C00M C015 C00Y -1.2(7) . . . . ?
C00L C00U C013 C00Y -1.5(7) . . . . ?
C00M C00L C00U C013 1.9(6) . . . . ?
C00Q P2 C00H C00J 151.4(3) . . . . ?
C00Q P2 C00H C017 -30.1(4) . . . . ?
C00Q P2 C00I Fe03 71.3(3) . . . . ?
C00Q P2 C00I C00R -18.2(4) . . . . ?
C00Q P2 C00I C011 159.9(3) . . . . ?
C00Q C00S C01E C01A 0.7(7) . . . . ?
C00Q C019 C01F C01A -0.5(7) . . . . ?
C00R C00I C011 Fe03 60.6(2) . . . . ?
C00R C00I C011 C018 0.2(4) . . . . ?
C00R C014 C018 Fe03 -57.4(3) . . . . ?
C00R C014 C018 C011 0.0(5) . . . . ?
C00S C00Q C019 C01F 1.8(6) . . . . ?
C00T P1 C0E Fe03 98.1(2) . . . . ?
C00T P1 C0E C0B -172.5(3) . . . . ?
C00T P1 C0E C00G 9.4(4) . . . . ?
C00T P1 C00L C00M -107.4(3) . . . . ?
C00T P1 C00L C00U 74.0(3) . . . . ?
C00T C01C C01K C01H 0.5(8) . . . . ?
C00T C01D C01G C01H 0.5(7) . . . . ?
C00U C00L C00M C015 -0.5(6) . . . . ?
C00V C00X C012 C017 0.2(7) . . . . ?
C00X C012 C017 C00H 1.9(7) . . . . ?
C00Z C0B C0E P1 -177.6(3) . . . . ?
C00Z C0B C0E Fe03 -59.8(2) . . . . ?
C00Z C0B C0E C00G 0.8(4) . . . . ?
C011 C00I C00R Fe03 -60.7(2) . . . . ?
C011 C00I C00R C014 -0.2(4) . . . . ?
C013 C00Y C015 C00M 1.6(7) . . . . ?
C015 C00Y C013 C00U -0.2(7) . . . . ?
C017 C00H C00J C00V 1.2(6) . . . . ?
C019 C00Q C00S C01E -1.9(6) . . . . ?
C01C C00T C01D C01G -0.1(6) . . . . ?
C01D C00T C01C C01K -0.4(6) . . . . ?
C01D C01G C01H C01K -0.5(9) . . . . ?
C01E C01A C01F C019 -0.8(8) . . . . ?
C01F C01A C01E C00S 0.7(7) . . . . ?
C01G C01H C01K C01C 0.0(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT911_pd_dppf_8hq_cli     
;
PROBLEM:Missing FCF Refl Between Thmin & STh/L= 0.600
RESPONSE: The orientation of the crystal in the diffractometer and a very
long axis prevented us to collect all possible reflections below THmax
;
# end Validation Reply Form
