#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:55:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121035.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_7121035
loop_
_publ_author_name
'Xu, Jiancong'
'Liu, Yang'
'Zhang, Jinling'
'Xu, Xiaohua'
'Jin, Zhong'
_publ_section_title
;
 Palladium-catalyzed enantioselective C(sp²)-H arylation of
 ferrocenyl ketones enabled by a chiral transient directing group.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              689
_journal_page_last               692
_journal_paper_doi               10.1039/c7cc09273c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C32 H28 Fe N O3 P Pd, 3(C H Cl3)'
_chemical_formula_sum            'C35 H31 Cl9 Fe N O3 P Pd'
_chemical_formula_weight         1025.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.08(3)
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                105.36(3)
_cell_formula_units_Z            2
_cell_length_a                   11.649(2)
_cell_length_b                   12.431(3)
_cell_length_c                   15.066(3)
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     1988.9(9)
_computing_cell_refinement       'CrystaClear(Rigaku, 2008)'
_computing_data_collection       'CrystaClear(Rigaku, 2008)'
_computing_data_reduction        'CrystaClear(Rigaku, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.873
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystaClear(Rigaku, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       0.0175(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0795P)²+1.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8046
_reflns_number_total             9425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09273c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7121034--7121035.cif.'
_cod_original_cell_volume        1988.8(8)
_cod_database_code               7121035
_shelx_shelxl_version_number     2014/8
_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   0.795
_shelx_estimated_absorpt_t_min   0.734
_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
 Cl7-C35 = Cl8-C35 = Cl9-C35
 1.72 with sigma of 0.01
 Cl7A-C35A = Cl8A-C35A = Cl9A-C35A
 1.72 with sigma of 0.01
 Cl7-Cl8 \\sim Cl7-Cl9 \\sim Cl8-Cl9 \\sim Cl7A-Cl8A \\sim Cl7A-Cl9A \\sim
Cl8A-Cl9A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl7) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) = Uanis(C35A)
Uanis(Cl7) = Uanis(Cl7A)
Uanis(Cl8) = Uanis(Cl8A)
Uanis(Cl9) = Uanis(Cl9A)
4. Others
 Sof(Cl9A)=Sof(Cl7A)=Sof(Cl8A)=Sof(C35A)=Sof(H35A)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl8)=Sof(Cl9)=Sof(C35)=Sof(H35)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C35A(H35A)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.20198(2) 0.41393(2) 0.16102(2) 0.01641(10) Uani 1 1 d . . . . .
Fe1 Fe 0.39155(5) 0.61160(4) 0.37209(3) 0.02149(13) Uani 1 1 d . . . . .
P1 P 0.12836(8) 0.26225(7) 0.21936(6) 0.01773(18) Uani 1 1 d . . . . .
O1 O 0.2538(2) 0.5943(2) 0.03606(17) 0.0235(5) Uani 1 1 d . . . . .
O2 O -0.0477(2) 0.6233(2) -0.04164(16) 0.0207(5) Uani 1 1 d . . . . .
O3 O 0.0680(2) 0.5603(2) -0.12316(17) 0.0254(5) Uani 1 1 d . . . . .
N1 N 0.2975(3) 0.5585(2) 0.11941(19) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.3039(4) 0.7332(4) 0.3530(3) 0.0395(10) Uani 1 1 d . . . . .
H1 H 0.2927 0.7671 0.3001 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2206(4) 0.6336(4) 0.3625(3) 0.0353(9) Uani 1 1 d . . . . .
H2 H 0.1440 0.5887 0.3172 0.042 Uiso 1 1 calc R . . . .
C3 C 0.2709(4) 0.6118(4) 0.4516(3) 0.0381(10) Uani 1 1 d . . . . .
H3 H 0.2336 0.5500 0.4764 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3866(5) 0.6981(4) 0.4969(3) 0.0434(11) Uani 1 1 d . . . . .
H4 H 0.4406 0.7042 0.5573 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4077(5) 0.7749(4) 0.4354(3) 0.0430(11) Uani 1 1 d . . . . .
H5 H 0.4778 0.8409 0.4475 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3593(3) 0.4721(3) 0.2662(2) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.4171(3) 0.4529(3) 0.3551(2) 0.0209(7) Uani 1 1 d . . . . .
H7 H 0.3832 0.3918 0.3819 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5346(3) 0.5408(3) 0.3973(2) 0.0235(7) Uani 1 1 d . . . . .
H8 H 0.5919 0.5467 0.4563 0.028 Uiso 1 1 calc R . . . .
C9 C 0.5512(3) 0.6174(3) 0.3366(2) 0.0230(7) Uani 1 1 d . . . . .
H9 H 0.6203 0.6840 0.3474 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4441(3) 0.5748(3) 0.2563(2) 0.0196(6) Uani 1 1 d . . . . .
C11 C 0.4050(3) 0.6212(3) 0.1741(2) 0.0197(6) Uani 1 1 d . . . . .
C12 C 0.4842(4) 0.7295(3) 0.1597(3) 0.0286(8) Uani 1 1 d . . . . .
H12A H 0.5505 0.7139 0.1357 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.5214 0.7857 0.2196 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.4327 0.7598 0.1143 0.043 Uiso 1 1 calc GR . . . .
C13 C 0.1537(3) 0.6390(3) 0.0433(2) 0.0199(6) Uani 1 1 d . . . . .
H13A H 0.1863 0.7235 0.0624 0.024 Uiso 1 1 calc R . . . .
H13B H 0.1187 0.6102 0.0921 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0514(3) 0.6034(3) -0.0503(2) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.2275(3) 0.1708(3) 0.2403(2) 0.0209(7) Uani 1 1 d . . . . .
C16 C 0.3393(3) 0.1937(3) 0.2178(3) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.3658 0.2588 0.1928 0.030 Uiso 1 1 calc R . . . .
C17 C 0.4123(4) 0.1213(3) 0.2317(3) 0.0331(9) Uani 1 1 d . . . . .
H17 H 0.4881 0.1371 0.2158 0.040 Uiso 1 1 calc R . . . .
C18 C 0.3751(4) 0.0274(3) 0.2684(3) 0.0344(9) Uani 1 1 d . . . . .
H18 H 0.4258 -0.0209 0.2786 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2638(4) 0.0032(3) 0.2905(3) 0.0334(9) Uani 1 1 d . . . . .
H19 H 0.2384 -0.0613 0.3165 0.040 Uiso 1 1 calc R . . . .
C20 C 0.1891(4) 0.0736(3) 0.2747(3) 0.0285(8) Uani 1 1 d . . . . .
H20 H 0.1111 0.0550 0.2875 0.034 Uiso 1 1 calc R . . . .
C21 C 0.0952(3) 0.2979(3) 0.3302(2) 0.0208(7) Uani 1 1 d . . . . .
C22 C 0.1554(3) 0.2728(3) 0.4136(2) 0.0240(7) Uani 1 1 d . . . . .
H22 H 0.2199 0.2391 0.4153 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1203(4) 0.2974(3) 0.4943(2) 0.0290(8) Uani 1 1 d . . . . .
H23 H 0.1619 0.2811 0.5510 0.035 Uiso 1 1 calc R . . . .
C24 C 0.0251(4) 0.3455(4) 0.4923(3) 0.0317(8) Uani 1 1 d . . . . .
H24 H 0.0002 0.3605 0.5471 0.038 Uiso 1 1 calc R . . . .
C25 C -0.0332(4) 0.3716(4) 0.4099(3) 0.0300(8) Uani 1 1 d . . . . .
H25 H -0.0978 0.4052 0.4085 0.036 Uiso 1 1 calc R . . . .
C26 C 0.0018(3) 0.3491(3) 0.3291(3) 0.0264(7) Uani 1 1 d . . . . .
H26 H -0.0378 0.3686 0.2733 0.032 Uiso 1 1 calc R . . . .
C27 C -0.0187(3) 0.1586(3) 0.1440(2) 0.0205(7) Uani 1 1 d . . . . .
C28 C -0.0338(4) 0.1298(3) 0.0482(3) 0.0256(7) Uani 1 1 d . . . . .
H28 H 0.0295 0.1663 0.0230 0.031 Uiso 1 1 calc R . . . .
C29 C -0.1419(4) 0.0473(3) -0.0104(3) 0.0316(8) Uani 1 1 d . . . . .
H29 H -0.1526 0.0289 -0.0759 0.038 Uiso 1 1 calc R . . . .
C30 C -0.2341(4) -0.0083(3) 0.0251(3) 0.0352(9) Uani 1 1 d . . . . .
H30 H -0.3076 -0.0644 -0.0158 0.042 Uiso 1 1 calc R . . . .
C31 C -0.2186(4) 0.0183(4) 0.1200(3) 0.0379(9) Uani 1 1 d . . . . .
H31 H -0.2809 -0.0209 0.1449 0.046 Uiso 1 1 calc R . . . .
C32 C -0.1121(4) 0.1021(3) 0.1796(3) 0.0305(8) Uani 1 1 d . . . . .
H32 H -0.1029 0.1210 0.2448 0.037 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24475(11) 0.29731(11) 0.93991(9) 0.0457(3) Uani 1 1 d . . . . .
Cl2 Cl -0.00863(11) 0.20247(10) 0.81986(9) 0.0477(3) Uani 1 1 d . . . . .
Cl3 Cl 0.17438(14) 0.35765(11) 0.76087(9) 0.0522(3) Uani 1 1 d . . . . .
C33 C 0.1260(4) 0.3236(3) 0.8582(3) 0.0302(8) Uani 1 1 d . . . . .
H33 H 0.1052 0.3897 0.8887 0.036 Uiso 1 1 calc R . . . .
Cl4 Cl 0.32959(11) 0.62835(11) 0.73985(8) 0.0432(3) Uani 1 1 d . . . . .
Cl5 Cl 0.36762(15) 0.78418(10) 0.91353(10) 0.0539(3) Uani 1 1 d . . . . .
Cl6 Cl 0.46618(10) 0.59327(11) 0.91446(8) 0.0432(3) Uani 1 1 d . . . . .
C34 C 0.3433(4) 0.6410(4) 0.8599(3) 0.0320(8) Uani 1 1 d . . . . .
H34 H 0.2640 0.5919 0.8666 0.038 Uiso 1 1 calc R . . . .
Cl7 Cl 0.1868(5) 0.9909(3) 0.48436(19) 0.1657(19) Uani 0.902(3) 1 d D U P A 1
Cl8 Cl 0.29192(19) 0.9113(2) 0.64461(16) 0.0830(6) Uani 0.902(3) 1 d D U P A 1
Cl9 Cl 0.1692(2) 1.08283(16) 0.66199(15) 0.0763(6) Uani 0.902(3) 1 d D U P A 1
C35 C 0.1749(6) 0.9634(5) 0.5907(4) 0.0546(14) Uani 0.902(3) 1 d D . P A 1
H35 H 0.0937 0.9021 0.5782 0.065 Uiso 0.902(3) 1 calc R . P A 1
Cl9A Cl 0.1002(18) 1.0368(15) 0.6151(13) 0.0763(6) Uani 0.098(3) 1 d D . P A 2
Cl7A Cl 0.085(2) 0.888(2) 0.4475(11) 0.1657(19) Uani 0.098(3) 1 d D . P A 2
Cl8A Cl 0.3085(15) 0.962(2) 0.6012(15) 0.0830(6) Uani 0.098(3) 1 d D . P A 2
C35A C 0.1492(18) 0.9298(19) 0.5673(13) 0.0546(14) Uani 0.098(3) 1 d D . P A 2
H35A H 0.1165 0.8621 0.5931 0.065 Uiso 0.098(3) 1 calc R . 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Pd1 P1 97.07(8) 2_565 .
O2 Pd1 N1 91.06(10) 2_565 .
N1 Pd1 P1 171.47(8) . .
C6 Pd1 P1 92.48(10) . .
C6 Pd1 O2 170.45(11) . 2_565
C6 Pd1 N1 79.41(12) . .
C1 Fe1 C2 40.08(18) . .
C1 Fe1 C3 67.70(18) . .
C1 Fe1 C4 68.10(19) . .
C1 Fe1 C5 40.50(19) . .
C1 Fe1 C6 122.15(16) . .
C1 Fe1 C7 158.45(17) . .
C1 Fe1 C8 159.00(17) . .
C2 Fe1 C3 40.41(17) . .
C2 Fe1 C5 68.08(19) . .
C2 Fe1 C6 105.73(16) . .
C2 Fe1 C7 122.91(16) . .
C2 Fe1 C8 160.15(17) . .
C3 Fe1 C6 120.79(17) . .
C3 Fe1 C7 107.93(16) . .
C3 Fe1 C8 124.86(16) . .
C4 Fe1 C2 68.01(19) . .
C4 Fe1 C3 40.3(2) . .
C4 Fe1 C5 41.0(2) . .
C4 Fe1 C6 157.15(17) . .
C4 Fe1 C7 123.19(17) . .
C4 Fe1 C8 109.42(17) . .
C5 Fe1 C3 68.25(19) . .
C5 Fe1 C6 159.15(17) . .
C5 Fe1 C7 159.58(17) . .
C5 Fe1 C8 123.83(18) . .
C7 Fe1 C6 40.39(12) . .
C7 Fe1 C8 40.67(14) . .
C8 Fe1 C6 68.59(13) . .
C9 Fe1 C1 122.39(17) . .
C9 Fe1 C2 157.40(16) . .
C9 Fe1 C3 160.75(16) . .
C9 Fe1 C4 124.42(18) . .
C9 Fe1 C5 107.80(18) . .
C9 Fe1 C6 69.83(14) . .
C9 Fe1 C7 68.80(14) . .
C9 Fe1 C8 40.47(14) . .
C10 Fe1 C1 107.20(16) . .
C10 Fe1 C2 121.26(16) . .
C10 Fe1 C3 157.02(17) . .
C10 Fe1 C4 160.74(18) . .
C10 Fe1 C5 123.40(18) . .
C10 Fe1 C6 41.39(13) . .
C10 Fe1 C7 68.10(13) . .
C10 Fe1 C8 67.86(14) . .
C10 Fe1 C9 41.02(14) . .
C15 P1 Pd1 115.85(12) . .
C15 P1 C27 101.40(15) . .
C21 P1 Pd1 114.42(12) . .
C21 P1 C15 105.13(16) . .
C21 P1 C27 103.27(16) . .
C27 P1 Pd1 115.10(12) . .
N1 O1 C13 109.0(2) . .
C14 O2 Pd1 119.5(2) . 2_565
O1 N1 Pd1 126.0(2) . .
C11 N1 Pd1 118.1(2) . .
C11 N1 O1 115.9(3) . .
Fe1 C1 H1 126.0 . .
C2 C1 Fe1 70.1(2) . .
C2 C1 H1 125.5 . .
C2 C1 C5 108.9(4) . .
C5 C1 Fe1 70.0(2) . .
C5 C1 H1 125.5 . .
Fe1 C2 H2 125.8 . .
C1 C2 Fe1 69.8(2) . .
C1 C2 H2 125.9 . .
C1 C2 C3 108.1(4) . .
C3 C2 Fe1 70.0(2) . .
C3 C2 H2 125.9 . .
Fe1 C3 H3 126.4 . .
C2 C3 Fe1 69.6(2) . .
C2 C3 H3 126.0 . .
C4 C3 Fe1 69.6(3) . .
C4 C3 C2 108.1(4) . .
C4 C3 H3 126.0 . .
Fe1 C4 H4 125.8 . .
C3 C4 Fe1 70.1(2) . .
C3 C4 H4 126.0 . .
C3 C4 C5 107.9(4) . .
C5 C4 Fe1 69.7(2) . .
C5 C4 H4 126.0 . .
Fe1 C5 H5 126.1 . .
C1 C5 Fe1 69.5(2) . .
C1 C5 C4 107.0(4) . .
C1 C5 H5 126.5 . .
C4 C5 Fe1 69.4(2) . .
C4 C5 H5 126.5 . .
Pd1 C6 Fe1 121.46(16) . .
C7 C6 Pd1 141.7(3) . .
C7 C6 Fe1 69.60(19) . .
C7 C6 C10 105.5(3) . .
C10 C6 Pd1 112.5(2) . .
C10 C6 Fe1 67.52(18) . .
Fe1 C7 H7 126.4 . .
C6 C7 Fe1 70.01(19) . .
C6 C7 H7 125.5 . .
C6 C7 C8 109.0(3) . .
C8 C7 Fe1 69.70(19) . .
C8 C7 H7 125.5 . .
Fe1 C8 H8 127.3 . .
C7 C8 Fe1 69.63(19) . .
C7 C8 H8 125.6 . .
C9 C8 Fe1 69.1(2) . .
C9 C8 C7 108.8(3) . .
C9 C8 H8 125.6 . .
Fe1 C9 H9 125.8 . .
C8 C9 Fe1 70.4(2) . .
C8 C9 H9 126.8 . .
C8 C9 C10 106.5(3) . .
C10 C9 Fe1 68.52(19) . .
C10 C9 H9 126.8 . .
C6 C10 Fe1 71.09(19) . .
C6 C10 C11 118.1(3) . .
C9 C10 Fe1 70.5(2) . .
C9 C10 C6 110.3(3) . .
C9 C10 C11 131.4(3) . .
C11 C10 Fe1 121.1(2) . .
N1 C11 C10 111.7(3) . .
N1 C11 C12 126.3(3) . .
C10 C11 C12 122.0(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
O1 C13 C14 110.7(3) . .
H13A C13 H13B 108.1 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
O2 C14 C13 111.8(3) . .
O3 C14 O2 126.9(3) . .
O3 C14 C13 121.3(3) . .
C16 C15 P1 120.8(3) . .
C20 C15 P1 120.2(3) . .
C20 C15 C16 118.9(3) . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.2(3) . .
C17 C16 H16 119.9 . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C17 C18 H18 120.0 . .
C17 C18 C19 120.0(4) . .
C19 C18 H18 120.0 . .
C18 C19 H19 120.0 . .
C18 C19 C20 119.9(4) . .
C20 C19 H19 120.0 . .
C15 C20 C19 120.6(4) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 P1 123.3(3) . .
C26 C21 P1 117.2(3) . .
C26 C21 C22 119.5(3) . .
C21 C22 H22 120.1 . .
C23 C22 C21 119.9(3) . .
C23 C22 H22 120.1 . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.5(3) . .
C24 C23 H23 119.7 . .
C23 C24 H24 120.3 . .
C25 C24 C23 119.5(3) . .
C25 C24 H24 120.3 . .
C24 C25 H25 119.6 . .
C24 C25 C26 120.7(3) . .
C26 C25 H25 119.6 . .
C21 C26 H26 120.1 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.1 . .
C28 C27 P1 118.2(3) . .
C28 C27 C32 119.1(3) . .
C32 C27 P1 122.6(3) . .
C27 C28 H28 120.2 . .
C29 C28 C27 119.7(4) . .
C29 C28 H28 120.2 . .
C28 C29 H29 119.5 . .
C30 C29 C28 121.0(4) . .
C30 C29 H29 119.5 . .
C29 C30 H30 120.2 . .
C31 C30 C29 119.6(4) . .
C31 C30 H30 120.2 . .
C30 C31 H31 119.9 . .
C30 C31 C32 120.3(4) . .
C32 C31 H31 119.9 . .
C27 C32 H32 119.8 . .
C31 C32 C27 120.4(4) . .
C31 C32 H32 119.8 . .
Cl1 C33 Cl2 110.2(2) . .
Cl1 C33 Cl3 110.6(2) . .
Cl1 C33 H33 108.8 . .
Cl2 C33 H33 108.8 . .
Cl3 C33 Cl2 109.5(2) . .
Cl3 C33 H33 108.8 . .
Cl4 C34 Cl5 110.1(2) . .
Cl4 C34 H34 108.7 . .
Cl5 C34 H34 108.7 . .
Cl6 C34 Cl4 109.9(2) . .
Cl6 C34 Cl5 110.7(2) . .
Cl6 C34 H34 108.7 . .
Cl7 C35 Cl8 111.8(3) . .
Cl7 C35 Cl9 110.8(3) . .
Cl7 C35 H35 107.2 . .
Cl8 C35 H35 107.2 . .
Cl9 C35 Cl8 112.4(3) . .
Cl9 C35 H35 107.2 . .
Cl9A C35A Cl7A 112.3(9) . .
Cl9A C35A Cl8A 112.9(9) . .
Cl9A C35A H35A 106.3 . .
Cl7A C35A Cl8A 112.2(9) . .
Cl7A C35A H35A 106.3 . .
Cl8A C35A H35A 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.2458(11) .
Pd1 O2 2.101(2) 2_565
Pd1 N1 2.112(3) .
Pd1 C6 1.984(3) .
Fe1 C1 2.050(4) .
Fe1 C2 2.054(4) .
Fe1 C3 2.059(4) .
Fe1 C4 2.053(4) .
Fe1 C5 2.056(4) .
Fe1 C6 2.068(3) .
Fe1 C7 2.062(3) .
Fe1 C8 2.063(3) .
Fe1 C9 2.045(4) .
Fe1 C10 2.020(3) .
P1 C15 1.828(3) .
P1 C21 1.825(3) .
P1 C27 1.829(4) .
O1 N1 1.413(3) .
O1 C13 1.437(4) .
O2 Pd1 2.101(2) 2_565
O2 C14 1.275(4) .
O3 C14 1.235(4) .
N1 C11 1.284(4) .
C1 H1 0.9500 .
C1 C2 1.406(6) .
C1 C5 1.421(7) .
C2 H2 0.9500 .
C2 C3 1.420(6) .
C3 H3 0.9500 .
C3 C4 1.417(7) .
C4 H4 0.9500 .
C4 C5 1.438(7) .
C5 H5 0.9500 .
C6 C7 1.426(4) .
C6 C10 1.445(5) .
C7 H7 0.9500 .
C7 C8 1.434(5) .
C8 H8 0.9500 .
C8 C9 1.421(5) .
C9 H9 0.9500 .
C9 C10 1.424(5) .
C10 C11 1.460(4) .
C11 C12 1.494(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.523(5) .
C15 C16 1.393(5) .
C15 C20 1.390(5) .
C16 H16 0.9500 .
C16 C17 1.396(5) .
C17 H17 0.9500 .
C17 C18 1.374(6) .
C18 H18 0.9500 .
C18 C19 1.385(6) .
C19 H19 0.9500 .
C19 C20 1.392(5) .
C20 H20 0.9500 .
C21 C22 1.401(5) .
C21 C26 1.397(5) .
C22 H22 0.9500 .
C22 C23 1.394(5) .
C23 H23 0.9500 .
C23 C24 1.389(6) .
C24 H24 0.9500 .
C24 C25 1.388(6) .
C25 H25 0.9500 .
C25 C26 1.391(5) .
C26 H26 0.9500 .
C27 C28 1.392(5) .
C27 C32 1.398(5) .
C28 H28 0.9500 .
C28 C29 1.389(5) .
C29 H29 0.9500 .
C29 C30 1.382(6) .
C30 H30 0.9500 .
C30 C31 1.377(6) .
C31 H31 0.9500 .
C31 C32 1.390(6) .
C32 H32 0.9500 .
Cl1 C33 1.747(4) .
Cl2 C33 1.766(4) .
Cl3 C33 1.761(4) .
C33 H33 1.0000 .
Cl4 C34 1.757(4) .
Cl5 C34 1.766(4) .
Cl6 C34 1.756(4) .
C34 H34 1.0000 .
Cl7 C35 1.715(5) .
Cl8 C35 1.735(6) .
Cl9 C35 1.732(5) .
C35 H35 1.0000 .
Cl9A C35A 1.717(10) .
Cl7A C35A 1.717(10) .
Cl8A C35A 1.717(10) .
C35A H35A 1.0000 .
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
Pd1 P1 C15 C16 -2.2(3) .
Pd1 P1 C15 C20 -178.8(3) .
Pd1 P1 C21 C22 -118.5(3) .
Pd1 P1 C21 C26 63.7(3) .
Pd1 P1 C27 C28 42.4(3) .
Pd1 P1 C27 C32 -141.9(3) .
Pd1 O2 C14 O3 -2.1(5) 2_565
Pd1 O2 C14 C13 178.39(19) 2_565
Pd1 N1 C11 C10 2.6(4) .
Pd1 N1 C11 C12 -176.9(3) .
Pd1 C6 C7 Fe1 -115.3(4) .
Pd1 C6 C7 C8 -174.3(3) .
Pd1 C6 C10 Fe1 116.09(18) .
Pd1 C6 C10 C9 175.9(2) .
Pd1 C6 C10 C11 0.3(4) .
Fe1 C1 C2 C3 59.7(3) .
Fe1 C1 C5 C4 -59.6(3) .
Fe1 C2 C3 C4 59.2(3) .
Fe1 C3 C4 C5 59.6(3) .
Fe1 C4 C5 C1 59.6(3) .
Fe1 C6 C7 C8 -59.0(2) .
Fe1 C6 C10 C9 59.8(2) .
Fe1 C6 C10 C11 -115.8(3) .
Fe1 C7 C8 C9 -58.1(2) .
Fe1 C8 C9 C10 -59.3(2) .
Fe1 C9 C10 C6 -60.2(2) .
Fe1 C9 C10 C11 114.7(4) .
Fe1 C10 C11 N1 -85.8(3) .
Fe1 C10 C11 C12 93.7(4) .
P1 C15 C16 C17 -178.2(3) .
P1 C15 C20 C19 179.7(3) .
P1 C21 C22 C23 -176.7(3) .
P1 C21 C26 C25 175.9(3) .
P1 C27 C28 C29 177.0(3) .
P1 C27 C32 C31 -175.6(3) .
O1 N1 C11 C10 -177.8(3) .
O1 N1 C11 C12 2.7(5) .
O1 C13 C14 O2 167.8(3) .
O1 C13 C14 O3 -11.8(4) .
N1 O1 C13 C14 -140.9(3) .
C1 C2 C3 Fe1 -59.6(3) .
C1 C2 C3 C4 -0.4(4) .
C2 C1 C5 Fe1 59.5(3) .
C2 C1 C5 C4 -0.1(5) .
C2 C3 C4 Fe1 -59.2(3) .
C2 C3 C4 C5 0.4(5) .
C3 C4 C5 Fe1 -59.8(3) .
C3 C4 C5 C1 -0.2(5) .
C5 C1 C2 Fe1 -59.4(3) .
C5 C1 C2 C3 0.3(5) .
C6 C7 C8 Fe1 59.2(2) .
C6 C7 C8 C9 1.1(4) .
C6 C10 C11 N1 -1.9(4) .
C6 C10 C11 C12 177.6(3) .
C7 C6 C10 Fe1 -59.6(2) .
C7 C6 C10 C9 0.2(4) .
C7 C6 C10 C11 -175.4(3) .
C7 C8 C9 Fe1 58.4(2) .
C7 C8 C9 C10 -0.9(4) .
C8 C9 C10 Fe1 60.6(2) .
C8 C9 C10 C6 0.4(4) .
C8 C9 C10 C11 175.2(3) .
C9 C10 C11 N1 -176.4(3) .
C9 C10 C11 C12 3.1(6) .
C10 C6 C7 Fe1 58.2(2) .
C10 C6 C7 C8 -0.8(4) .
C13 O1 N1 Pd1 71.3(3) .
C13 O1 N1 C11 -108.3(3) .
C15 P1 C21 C22 9.7(3) .
C15 P1 C21 C26 -168.0(3) .
C15 P1 C27 C28 -83.5(3) .
C15 P1 C27 C32 92.2(3) .
C15 C16 C17 C18 -0.5(6) .
C16 C15 C20 C19 3.0(5) .
C16 C17 C18 C19 0.9(7) .
C17 C18 C19 C20 0.6(7) .
C18 C19 C20 C15 -2.6(6) .
C20 C15 C16 C17 -1.5(5) .
C21 P1 C15 C16 -129.5(3) .
C21 P1 C15 C20 53.8(3) .
C21 P1 C27 C28 167.8(3) .
C21 P1 C27 C32 -16.5(3) .
C21 C22 C23 C24 0.7(6) .
C22 C21 C26 C25 -1.9(6) .
C22 C23 C24 C25 -1.5(6) .
C23 C24 C25 C26 0.6(6) .
C24 C25 C26 C21 1.1(6) .
C26 C21 C22 C23 1.0(5) .
C27 P1 C15 C16 123.2(3) .
C27 P1 C15 C20 -53.4(3) .
C27 P1 C21 C22 115.6(3) .
C27 P1 C21 C26 -62.1(3) .
C27 C28 C29 C30 -1.1(6) .
C28 C27 C32 C31 0.1(6) .
C28 C29 C30 C31 -0.1(6) .
C29 C30 C31 C32 1.3(6) .
C30 C31 C32 C27 -1.3(6) .
C32 C27 C28 C29 1.1(5) .
