#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:23:19 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062890.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062890
loop_
_publ_author_name
'Bora, Debashree'
'Ali, Abdul Aziz'
'Saha, Biswajit'
_publ_section_title
;
 A redox switchable ferrocene decorated n-heterocyclic carbene (NHC)
 palladium catalyst for cross coupling of arylboronic acid and acetic
 anhydride in phosphine, base and additive free conditions
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              615
_journal_page_last               620
_journal_paper_doi               10.1039/D3NJ04997C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C25 H26 Fe N3 O2 Pd, F6 P'
_chemical_formula_sum            'C25 H26 F6 Fe N3 O2 P Pd'
_chemical_formula_weight         707.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-08-29 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                110.729(2)
_cell_angle_beta                 101.751(2)
_cell_angle_gamma                93.823(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5977(2)
_cell_length_b                   11.8495(3)
_cell_length_c                   12.2334(3)
_cell_measurement_reflns_used    15815
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      68.0500
_cell_measurement_theta_min      3.9660
_cell_volume                     1259.23(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -22.00   0.50    0.20    --  -41.33 -50.00  -4.00  172
  2  ω    -56.00  25.00   0.50    0.20    --  -41.33  50.00 141.00  162
  3  ω   -149.00 -63.00   0.50    0.64    --  -82.50 -50.00  -4.00  172
  4  ω    -56.00 -16.00   0.50    0.64    --  -82.50  50.00 141.00   80
  5  ω     78.00 163.00   0.50    0.64    --   96.67  50.00 141.00  170
  6  ω     30.00  57.00   0.50    0.64    --   96.67 -50.00  -4.00   54
  7  ω    -24.00  35.00   0.50    0.20    --  -41.33  11.00 -60.00  118
  8  ω    -37.00  27.00   0.50    0.20    --  -41.33  32.00-150.00  128
  9  ω    -28.00  30.00   0.50    0.20    --  -41.33  21.00 150.00  116
 10  ω     11.00  43.00   0.50    0.20    --   41.33  88.00  21.65   64
 11  ω     22.00 108.00   0.50    0.20    --   41.33  50.00 141.00  172
 12  ω    -25.00  57.00   0.50    0.20    --   41.33 -50.00  -4.00  164
 13  ω     12.00  43.00   0.50    0.20    --   41.33  84.00-124.82   62
 14  ω    -21.00  73.00   0.50    0.20    --   41.33 -89.00-120.00  188
 15  ω    -34.00  24.00   0.50    0.20    --   41.33 -11.00  30.00  116
 16  ω    -25.00  62.00   0.50    0.20    --   41.33 -54.00 -90.00  174
 17  ω      8.00  35.00   0.50    0.20    --   41.33  94.00 -31.14   54
 18  ω     41.00 100.00   0.50    0.20    --   41.33-138.00-150.00  118
 19  ω     28.00 109.00   0.50    0.20    --   41.33  32.00   0.00  162
 20  ω     41.00 100.00   0.50    0.20    --   41.33-138.00-120.00  118
 21  ω    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -60.00   64
 22  ω   -157.00 -83.00   0.50    0.64    --  -82.50 -96.00  60.00  148
 23  ω   -101.00 -23.00   0.50    0.64    --  -82.50 145.00 150.00  156
 24  ω    -47.00 -15.00   0.50    0.64    --  -82.50  42.00 -30.00   64
 25  ω     28.00 105.00   0.50    0.64    --   96.67 -77.00   0.00  154
 26  ω     30.00 109.00   0.50    0.64    --   96.67-117.00-150.00  158
 27  ω     30.00  57.00   0.50    0.64    --   96.67 -50.00-150.00   54
 28  ω     30.00  57.00   0.50    0.64    --   96.67 -50.00   0.00   54
 29  ω     22.00 106.00   0.50    0.64    --   96.67 -96.00 -30.00  168
 30  ω     22.00 106.00   0.50    0.64    --   96.67 -96.00  60.00  168
 31  ω     29.00  83.00   0.50    0.64    --   96.67 -68.00  60.00  108
 32  ω     44.00 127.00   0.50    0.64    --   96.67-145.00  30.00  166
 33  ω     82.00 167.00   0.50    0.64    --   96.67  25.00-150.00  170
 34  ω     30.00  57.00   0.50    0.64    --   96.67 -50.00 -90.00   54
 35  ω     29.00  83.00   0.50    0.64    --   96.67 -68.00-180.00  108
 36  ω     83.00 164.00   0.50    0.64    --   96.67  33.00 120.00  162
 37  ω     28.00 105.00   0.50    0.64    --   96.67 -77.00 -90.00  154
 38  ω     44.00 127.00   0.50    0.64    --   96.67-145.00 120.00  166
 39  ω     30.00 109.00   0.50    0.64    --   96.67-117.00 -90.00  158
 40  ω     29.00  68.00   0.50    0.64    --   96.67 -59.00 -60.00   78
 41  ω     44.00 127.00   0.50    0.64    --   96.67-145.00-120.00  166
 42  ω     29.00  68.00   0.50    0.64    --   96.67 -59.00  90.00   78
 43  ω     83.00 164.00   0.50    0.64    --   96.67  33.00-120.00  162
 44  ω     73.00 165.00   0.50    0.64    --   96.67  68.00  60.00  184
 45  ω     30.00 109.00   0.50    0.64    --   96.67-117.00  30.00  158
 46  ω     78.00 163.00   0.50    0.64    --   96.67  50.00-120.00  170
 47  ω     83.00 164.00   0.50    0.64    --   96.67  33.00  90.00  162
 48  ω     27.00 127.00   0.50    0.64    --   96.67 -87.00 120.00  200
 49  ω     70.00 165.00   0.50    0.64    --   96.67  77.00 150.00  190
 50  ω     30.00 109.00   0.50    0.64    --   96.67-117.00 -60.00  158
 51  ω    -61.00  26.00   0.50    0.20    --  -41.33  54.00  30.00  174
 52  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00  30.00  182
 53  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00  90.00  192
 54  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00 -60.00  192
 55  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00  60.00  182
 56  ω   -108.00 -21.00   0.50    0.20    --  -41.33 -54.00 120.00  174
 57  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00-150.00  192
 58  ω   -109.00 -18.00   0.50    0.20    --  -41.33 -65.00 -30.00  182
 59  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00 -90.00  192
 60  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00  30.00  192
 61  ω   -110.00 -14.00   0.50    0.20    --  -41.33 -77.00 120.00  192
 62  ω     15.00 110.00   0.50    0.20    --   41.33  77.00-150.00  190
 63  ω     13.00  43.00   0.50    0.20    --   41.33  82.00  76.28   60
 64  ω    -26.00  37.00   0.50    0.20    --   41.33 -32.00 -60.00  126
 65  ω     25.00 109.00   0.50    0.20    --   41.33  43.00 -60.00  168
 66  ω     18.00 109.00   0.50    0.20    --   41.33  65.00-150.00  182
 67  ω     10.00  43.00   0.50    0.20    --   41.33  89.00 -61.93   66
 68  ω     12.00  43.00   0.50    0.20    --   41.33  84.00 143.45   62
 69  ω     71.00 165.00   0.50    0.64    --   96.67  73.00 -76.77  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.206
_diffrn_reflns_theta_min         3.984
_exptl_absorpt_coefficient_mu    11.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+1.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4342
_reflns_number_total             4578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04997c2.cif
_cod_data_source_block           sdb_116_sudip1
_cod_depositor_comments          'Adding full bibliography for 7062890.cif.'
_cod_original_cell_volume        1259.23(5)
_cod_database_code               7062890
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.496
_shelx_estimated_absorpt_t_min   0.242
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-P1 \\sim F1A-P1
 with sigma of 0.02
 F2-P1 \\sim F2A-P1
 with sigma of 0.02
 F4-P1 \\sim F4A-P1
 with sigma of 0.02
 F6-P1 \\sim F6A-P1
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F4A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F4)=Sof(F6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.84202(2) 0.48161(2) 0.41816(2) 0.01412(7) Uani 1 1 d . U . . .
Fe1 Fe 0.58480(5) 0.69937(4) 0.93150(4) 0.01636(11) Uani 1 1 d . U . . .
O1 O 0.8046(2) 0.65690(17) 0.45929(16) 0.0175(4) Uani 1 1 d . U . . .
O2 O 0.9582(2) 0.49152(17) 0.30234(17) 0.0181(4) Uani 1 1 d . U . . .
N1 N 0.9067(2) 0.2147(2) 0.3220(2) 0.0172(5) Uani 1 1 d . U . . .
N2 N 0.7601(2) 0.2592(2) 0.4374(2) 0.0166(5) Uani 1 1 d . U . . .
N3 N 0.7177(2) 0.4543(2) 0.52488(19) 0.0153(5) Uani 1 1 d . U . . .
C1 C 0.8487(3) 0.3077(3) 0.3852(2) 0.0179(6) Uani 1 1 d . U . . .
C2 C 0.8560(3) 0.1079(3) 0.3342(3) 0.0208(6) Uani 1 1 d . U . . .
H2 H 0.882066 0.029682 0.298317 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7638(3) 0.1351(2) 0.4058(3) 0.0204(6) Uani 1 1 d . U . . .
H3 H 0.711888 0.080510 0.429780 0.025 Uiso 1 1 calc R U . . .
C4 C 1.0157(3) 0.2239(3) 0.2551(3) 0.0229(6) Uani 1 1 d . U . . .
H4A H 1.109982 0.214309 0.299032 0.027 Uiso 1 1 calc R U . . .
H4B H 1.025040 0.306111 0.251369 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9776(4) 0.1285(3) 0.1284(3) 0.0334(8) Uani 1 1 d . U . . .
H5A H 1.048909 0.141939 0.085466 0.050 Uiso 1 1 calc R U . . .
H5B H 0.881942 0.134785 0.085922 0.050 Uiso 1 1 calc R U . . .
H5C H 0.977294 0.047096 0.131716 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6883(3) 0.3376(2) 0.5145(2) 0.0166(5) Uani 1 1 d . U . . .
C7 C 0.5994(3) 0.3026(2) 0.5757(2) 0.0180(6) Uani 1 1 d . U . . .
H7 H 0.578117 0.219353 0.565098 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5420(3) 0.3925(3) 0.6533(2) 0.0177(5) Uani 1 1 d . U . . .
H8 H 0.481282 0.370757 0.697344 0.021 Uiso 1 1 calc R U . . .
C9 C 0.5720(3) 0.5148(2) 0.6679(2) 0.0164(5) Uani 1 1 d . U . . .
C10 C 0.6599(3) 0.5408(2) 0.5995(2) 0.0152(5) Uani 1 1 d . U . . .
H10 H 0.679735 0.622797 0.605770 0.018 Uiso 1 1 calc R U . . .
C11 C 0.5108(3) 0.6118(3) 0.7482(2) 0.0177(5) Uani 1 1 d . U . . .
C12 C 0.5453(3) 0.7411(3) 0.7797(2) 0.0207(6) Uani 1 1 d . U . . .
H12 H 0.613434 0.779729 0.752572 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4602(3) 0.8010(3) 0.8582(3) 0.0242(6) Uani 1 1 d . U . . .
H13 H 0.461519 0.886745 0.892585 0.029 Uiso 1 1 calc R U . . .
C14 C 0.3725(3) 0.7113(3) 0.8767(3) 0.0226(6) Uani 1 1 d . U . . .
H14 H 0.305087 0.726678 0.925463 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4032(3) 0.5941(3) 0.8095(2) 0.0188(6) Uani 1 1 d . U . . .
H15 H 0.360216 0.517853 0.805821 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7064(3) 0.6021(3) 1.0130(3) 0.0252(6) Uani 1 1 d . U . . .
H16 H 0.707109 0.516570 0.980354 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7976(3) 0.6935(3) 0.9990(3) 0.0247(6) Uani 1 1 d . U . . .
H17 H 0.870109 0.679546 0.955319 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7612(3) 0.8082(3) 1.0615(3) 0.0277(7) Uani 1 1 d . U . . .
H18 H 0.805377 0.884917 1.067232 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6474(3) 0.7894(3) 1.1143(3) 0.0281(7) Uani 1 1 d . U . . .
H19 H 0.601816 0.851037 1.161102 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6142(3) 0.6628(3) 1.0848(3) 0.0279(7) Uani 1 1 d . U . . .
H20 H 0.542378 0.624452 1.108728 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8471(3) 0.7269(2) 0.4093(2) 0.0187(6) Uani 1 1 d . U . . .
C22 C 0.9309(3) 0.6970(3) 0.3245(2) 0.0211(6) Uani 1 1 d . U . . .
H22 H 0.957605 0.759090 0.297177 0.025 Uiso 1 1 calc R U . . .
C23 C 0.9787(3) 0.5862(3) 0.2763(2) 0.0180(6) Uani 1 1 d . U . . .
C24 C 0.7982(4) 0.8496(3) 0.4453(3) 0.0263(7) Uani 1 1 d . U . . .
H24A H 0.875112 0.911405 0.450668 0.039 Uiso 1 1 calc R U . . .
H24B H 0.775108 0.870158 0.523923 0.039 Uiso 1 1 calc R U . . .
H24C H 0.712321 0.847411 0.384998 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0613(3) 0.5686(3) 0.1812(3) 0.0226(6) Uani 1 1 d . U . . .
H25A H 1.003691 0.508081 0.104500 0.034 Uiso 1 1 calc R U . . .
H25B H 1.151676 0.539856 0.205036 0.034 Uiso 1 1 calc R U . . .
H25C H 1.082385 0.646381 0.172082 0.034 Uiso 1 1 calc R U . . .
P1 P 0.70421(8) 0.08452(7) 0.76299(7) 0.02331(17) Uani 1 1 d D U . . .
F1 F 0.8620(3) 0.1362(3) 0.8507(2) 0.0480(9) Uani 0.881(8) 1 d D U P A 1
F1A F 0.739(4) 0.2154(16) 0.849(2) 0.064(7) Uani 0.119(8) 1 d D U P A 2
F2 F 0.5492(3) 0.0372(3) 0.6759(3) 0.0541(9) Uani 0.881(8) 1 d D U P A 1
F2A F 0.647(4) -0.0596(15) 0.671(2) 0.064(8) Uani 0.119(8) 1 d D U P A 2
F3 F 0.6466(3) 0.05987(18) 0.86689(19) 0.0456(5) Uani 1 1 d . U . . .
F4 F 0.6650(4) 0.2204(2) 0.8072(3) 0.0404(8) Uani 0.881(8) 1 d D U P A 1
F4A F 0.549(2) 0.110(4) 0.704(3) 0.071(8) Uani 0.119(8) 1 d D U P A 2
F5 F 0.7641(2) 0.10919(18) 0.65923(17) 0.0357(5) Uani 1 1 d . U . . .
F6 F 0.7461(4) -0.0493(2) 0.7196(3) 0.0377(8) Uani 0.881(8) 1 d D U P A 1
F6A F 0.846(2) 0.044(3) 0.813(2) 0.057(7) Uani 0.119(8) 1 d D U P A 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 8 0.0794
-1 4 -7 0.0332
-4 6 1 0.0392
4 -5 -1 0.0707
1 6 2 0.0418
-1 -6 -2 0.0242
-5 0 6 0.0669
5 2 -5 0.0810
-4 2 -5 0.0153
4 5 -6 0.0505
0 -7 0 0.0418
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 Pd1 101.59(5) . 2_766 ?
O2 Pd1 Pd1 80.10(6) . 2_766 ?
O2 Pd1 O1 93.07(7) . . ?
O2 Pd1 N3 174.44(8) . . ?
N3 Pd1 Pd1 101.94(6) . 2_766 ?
N3 Pd1 O1 91.58(8) . . ?
C1 Pd1 Pd1 84.02(8) . 2_766 ?
C1 Pd1 O1 170.75(9) . . ?
C1 Pd1 O2 95.15(9) . . ?
C1 Pd1 N3 80.00(10) . . ?
C11 Fe1 C12 40.96(11) . . ?
C11 Fe1 C17 115.11(11) . . ?
C11 Fe1 C18 141.84(12) . . ?
C12 Fe1 C17 114.69(12) . . ?
C13 Fe1 C11 68.59(11) . . ?
C13 Fe1 C12 40.36(11) . . ?
C13 Fe1 C17 140.12(13) . . ?
C13 Fe1 C18 110.91(13) . . ?
C14 Fe1 C11 68.94(11) . . ?
C14 Fe1 C12 68.41(12) . . ?
C14 Fe1 C13 40.64(12) . . ?
C14 Fe1 C16 138.33(13) . . ?
C14 Fe1 C17 175.94(12) . . ?
C14 Fe1 C18 136.79(13) . . ?
C14 Fe1 C19 107.88(12) . . ?
C15 Fe1 C11 41.20(11) . . ?
C15 Fe1 C12 68.90(11) . . ?
C15 Fe1 C13 68.68(12) . . ?
C15 Fe1 C14 40.95(12) . . ?
C15 Fe1 C16 112.25(12) . . ?
C15 Fe1 C17 141.96(12) . . ?
C15 Fe1 C18 176.84(12) . . ?
C15 Fe1 C19 136.36(12) . . ?
C15 Fe1 C20 110.07(12) . . ?
C16 Fe1 C11 114.03(12) . . ?
C16 Fe1 C12 142.52(12) . . ?
C16 Fe1 C13 177.06(12) . . ?
C16 Fe1 C17 40.61(12) . . ?
C16 Fe1 C18 68.00(13) . . ?
C18 Fe1 C12 112.96(13) . . ?
C18 Fe1 C17 40.13(12) . . ?
C19 Fe1 C11 176.82(12) . . ?
C19 Fe1 C12 138.28(13) . . ?
C19 Fe1 C13 108.99(13) . . ?
C19 Fe1 C16 68.34(13) . . ?
C19 Fe1 C17 68.07(12) . . ?
C19 Fe1 C18 40.56(12) . . ?
C20 Fe1 C11 140.10(13) . . ?
C20 Fe1 C12 176.70(12) . . ?
C20 Fe1 C13 136.38(12) . . ?
C20 Fe1 C14 108.68(12) . . ?
C20 Fe1 C16 40.75(12) . . ?
C20 Fe1 C17 68.14(12) . . ?
C20 Fe1 C18 67.91(13) . . ?
C20 Fe1 C19 40.40(13) . . ?
C21 O1 Pd1 123.73(17) . . ?
C23 O2 Pd1 123.59(17) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N1 C4 125.3(2) . . ?
C2 N1 C4 124.5(2) . . ?
C1 N2 C3 110.6(2) . . ?
C1 N2 C6 118.5(2) . . ?
C3 N2 C6 130.8(2) . . ?
C6 N3 Pd1 115.35(17) . . ?
C10 N3 Pd1 125.68(18) . . ?
C10 N3 C6 118.9(2) . . ?
N1 C1 Pd1 141.1(2) . . ?
N1 C1 N2 105.5(2) . . ?
N2 C1 Pd1 113.32(19) . . ?
N1 C2 H2 126.0 . . ?
C3 C2 N1 108.0(2) . . ?
C3 C2 H2 126.0 . . ?
N2 C3 H3 127.1 . . ?
C2 C3 N2 105.7(2) . . ?
C2 C3 H3 127.1 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.3(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 112.3(2) . . ?
N3 C6 C7 122.7(2) . . ?
C7 C6 N2 125.0(2) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.8(2) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C11 122.3(2) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C11 120.8(2) . . ?
N3 C10 C9 122.6(2) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C9 C11 Fe1 127.03(19) . . ?
C12 C11 Fe1 69.61(15) . . ?
C12 C11 C9 127.0(2) . . ?
C12 C11 C15 107.2(2) . . ?
C15 C11 Fe1 68.84(15) . . ?
C15 C11 C9 125.8(3) . . ?
Fe1 C12 H12 126.6 . . ?
C11 C12 Fe1 69.43(15) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 Fe1 69.63(16) . . ?
C13 C12 C11 108.2(2) . . ?
C13 C12 H12 125.9 . . ?
Fe1 C13 H13 126.5 . . ?
C12 C13 Fe1 70.01(16) . . ?
C12 C13 H13 125.7 . . ?
C12 C13 C14 108.5(3) . . ?
C14 C13 Fe1 69.36(16) . . ?
C14 C13 H13 125.7 . . ?
Fe1 C14 H14 126.3 . . ?
C13 C14 Fe1 70.01(17) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.1(2) . . ?
C15 C14 Fe1 69.37(16) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 125.9 . . ?
C11 C15 Fe1 69.97(15) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Fe1 69.68(16) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 H15 126.0 . . ?
Fe1 C16 H16 126.1 . . ?
C17 C16 Fe1 69.95(17) . . ?
C17 C16 H16 126.3 . . ?
C20 C16 Fe1 69.22(17) . . ?
C20 C16 H16 126.3 . . ?
C20 C16 C17 107.3(3) . . ?
Fe1 C17 H17 126.3 . . ?
C16 C17 Fe1 69.44(17) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 Fe1 69.83(17) . . ?
C18 C17 C16 108.1(3) . . ?
C18 C17 H17 126.0 . . ?
Fe1 C18 H18 126.4 . . ?
C17 C18 Fe1 70.04(17) . . ?
C17 C18 H18 125.8 . . ?
C17 C18 C19 108.3(3) . . ?
C19 C18 Fe1 69.33(17) . . ?
C19 C18 H18 125.8 . . ?
Fe1 C19 H19 125.7 . . ?
C18 C19 Fe1 70.11(17) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 Fe1 69.63(17) . . ?
C20 C19 C18 107.8(3) . . ?
C20 C19 H19 126.1 . . ?
Fe1 C20 H20 125.8 . . ?
C16 C20 Fe1 70.03(17) . . ?
C16 C20 H20 125.8 . . ?
C19 C20 Fe1 69.97(17) . . ?
C19 C20 C16 108.5(3) . . ?
C19 C20 H20 125.8 . . ?
O1 C21 C22 125.7(3) . . ?
O1 C21 C24 115.3(2) . . ?
C22 C21 C24 119.0(2) . . ?
C21 C22 H22 116.6 . . ?
C23 C22 C21 126.7(3) . . ?
C23 C22 H22 116.6 . . ?
O2 C23 C22 127.0(3) . . ?
O2 C23 C25 113.6(2) . . ?
C22 C23 C25 119.3(2) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F1 P1 F4 89.22(16) . . ?
F1A P1 F2A 173.5(14) . . ?
F1A P1 F3 85.0(10) . . ?
F1A P1 F4A 89.7(17) . . ?
F1A P1 F5 95.0(10) . . ?
F1A P1 F6A 96.5(17) . . ?
F2 P1 F1 178.35(17) . . ?
F2 P1 F3 90.21(17) . . ?
F2 P1 F4 89.47(17) . . ?
F2 P1 F5 90.43(16) . . ?
F2 P1 F6 91.43(17) . . ?
F3 P1 F1 90.81(14) . . ?
F3 P1 F2A 90.7(6) . . ?
F3 P1 F4 90.73(14) . . ?
F3 P1 F4A 92.2(8) . . ?
F3 P1 F5 179.30(13) . . ?
F4A P1 F2A 85.7(17) . . ?
F5 P1 F1 88.56(13) . . ?
F5 P1 F2A 89.5(6) . . ?
F5 P1 F4 89.56(13) . . ?
F5 P1 F4A 88.5(8) . . ?
F6 P1 F1 89.87(15) . . ?
F6 P1 F3 89.77(12) . . ?
F6 P1 F4 178.97(17) . . ?
F6 P1 F5 89.93(11) . . ?
F6A P1 F2A 87.9(15) . . ?
F6A P1 F3 86.0(7) . . ?
F6A P1 F4A 173.4(16) . . ?
F6A P1 F5 93.3(7) . . ?
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 Pd1 3.1825(4) 2_766 ?
Pd1 O1 2.0321(18) . ?
Pd1 O2 2.0023(18) . ?
Pd1 N3 2.028(2) . ?
Pd1 C1 1.963(3) . ?
Fe1 C11 2.053(3) . ?
Fe1 C12 2.056(3) . ?
Fe1 C13 2.051(3) . ?
Fe1 C14 2.042(3) . ?
Fe1 C15 2.038(3) . ?
Fe1 C16 2.050(3) . ?
Fe1 C17 2.057(3) . ?
Fe1 C18 2.054(3) . ?
Fe1 C19 2.044(3) . ?
Fe1 C20 2.039(3) . ?
O1 C21 1.282(3) . ?
O2 C23 1.284(3) . ?
N1 C1 1.333(3) . ?
N1 C2 1.393(4) . ?
N1 C4 1.474(3) . ?
N2 C1 1.371(3) . ?
N2 C3 1.387(3) . ?
N2 C6 1.399(3) . ?
N3 C6 1.348(3) . ?
N3 C10 1.346(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(4) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.513(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.377(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 C10 1.394(4) . ?
C9 C11 1.469(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.438(4) . ?
C11 C15 1.440(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.421(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.427(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.425(4) . ?
C16 C20 1.424(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.420(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.410(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(4) . ?
C21 C24 1.501(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 C25 1.500(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P1 F1 1.603(3) . ?
P1 F1A 1.504(15) . ?
P1 F2 1.576(3) . ?
P1 F2A 1.656(15) . ?
P1 F3 1.5919(19) . ?
P1 F4 1.605(3) . ?
P1 F4A 1.614(16) . ?
P1 F5 1.6015(18) . ?
P1 F6 1.592(2) . ?
P1 F6A 1.555(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C21 C22 -3.4(4) . . . . ?
Pd1 O1 C21 C24 175.28(19) . . . . ?
Pd1 O2 C23 C22 2.4(4) . . . . ?
Pd1 O2 C23 C25 -176.22(17) . . . . ?
Pd1 N3 C6 N2 4.7(3) . . . . ?
Pd1 N3 C6 C7 -176.5(2) . . . . ?
Pd1 N3 C10 C9 178.19(19) . . . . ?
Fe1 C11 C12 C13 -59.0(2) . . . . ?
Fe1 C11 C15 C14 59.58(19) . . . . ?
Fe1 C12 C13 C14 -58.8(2) . . . . ?
Fe1 C13 C14 C15 -59.09(19) . . . . ?
Fe1 C14 C15 C11 -59.76(19) . . . . ?
Fe1 C16 C17 C18 59.4(2) . . . . ?
Fe1 C16 C20 C19 -59.6(2) . . . . ?
Fe1 C17 C18 C19 58.9(2) . . . . ?
Fe1 C18 C19 C20 59.7(2) . . . . ?
Fe1 C19 C20 C16 59.7(2) . . . . ?
O1 C21 C22 C23 2.3(5) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
N2 C6 C7 C8 176.8(3) . . . . ?
N3 C6 C7 C8 -1.8(4) . . . . ?
C1 N1 C2 C3 0.5(3) . . . . ?
C1 N1 C4 C5 -132.0(3) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C1 N2 C6 N3 0.7(3) . . . . ?
C1 N2 C6 C7 -178.1(3) . . . . ?
C2 N1 C1 Pd1 -175.7(3) . . . . ?
C2 N1 C1 N2 -0.3(3) . . . . ?
C2 N1 C4 C5 52.2(4) . . . . ?
C3 N2 C1 Pd1 176.87(18) . . . . ?
C3 N2 C1 N1 0.0(3) . . . . ?
C3 N2 C6 N3 177.4(3) . . . . ?
C3 N2 C6 C7 -1.4(5) . . . . ?
C4 N1 C1 Pd1 8.0(5) . . . . ?
C4 N1 C1 N2 -176.6(2) . . . . ?
C4 N1 C2 C3 176.8(3) . . . . ?
C6 N2 C1 Pd1 -5.8(3) . . . . ?
C6 N2 C1 N1 177.3(2) . . . . ?
C6 N2 C3 C2 -176.6(3) . . . . ?
C6 N3 C10 C9 0.9(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C7 C8 C9 C11 179.0(2) . . . . ?
C8 C9 C10 N3 -1.9(4) . . . . ?
C8 C9 C11 Fe1 81.8(3) . . . . ?
C8 C9 C11 C12 173.1(3) . . . . ?
C8 C9 C11 C15 -7.4(4) . . . . ?
C9 C11 C12 Fe1 -121.6(3) . . . . ?
C9 C11 C12 C13 179.4(3) . . . . ?
C9 C11 C15 Fe1 121.1(3) . . . . ?
C9 C11 C15 C14 -179.3(3) . . . . ?
C10 N3 C6 N2 -177.8(2) . . . . ?
C10 N3 C6 C7 1.1(4) . . . . ?
C10 C9 C11 Fe1 -100.3(3) . . . . ?
C10 C9 C11 C12 -9.0(4) . . . . ?
C10 C9 C11 C15 170.5(3) . . . . ?
C11 C9 C10 N3 -179.9(2) . . . . ?
C11 C12 C13 Fe1 58.88(19) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C15 Fe1 -59.27(19) . . . . ?
C12 C11 C15 C14 0.3(3) . . . . ?
C12 C13 C14 Fe1 59.2(2) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 Fe1 59.5(2) . . . . ?
C13 C14 C15 C11 -0.3(3) . . . . ?
C15 C11 C12 Fe1 58.78(18) . . . . ?
C15 C11 C12 C13 -0.2(3) . . . . ?
C16 C17 C18 Fe1 -59.1(2) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C16 C20 Fe1 59.8(2) . . . . ?
C17 C16 C20 C19 0.2(3) . . . . ?
C17 C18 C19 Fe1 -59.4(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 Fe1 -60.0(2) . . . . ?
C18 C19 C20 C16 -0.3(3) . . . . ?
C20 C16 C17 Fe1 -59.4(2) . . . . ?
C20 C16 C17 C18 0.0(3) . . . . ?
C21 C22 C23 O2 -1.8(5) . . . . ?
C21 C22 C23 C25 176.8(3) . . . . ?
C24 C21 C22 C23 -176.3(3) . . . . ?
