#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:56:34 +0100 (vie 05 de mar de 2021) $
#$Revision: 262611 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/62/7706226.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_7706226
loop_
_publ_author_name
'Rivas, Feriannys'
'Medeiros, Andrea'
'Quiroga, Cristina'
'Benítez, Diego'
'Comini, Marcelo'
'Rodríguez-Arce, Esteban'
'Machado, Ignacio'
'Cerecetto, Hugo'
'Gambino, Dinorah'
_publ_section_title
;
 New Pd-Fe ferrocenyl antiparasitic compounds with bioactive
 8-hydroxyquinoline ligands: a comparative study with their Pt-Fe
 analogues.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1651
_journal_page_last               1665
_journal_paper_doi               10.1039/d0dt03963b
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.7210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1289(2)
_cell_length_b                   36.9940(7)
_cell_length_c                   9.7312(2)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.186
_cell_measurement_theta_min      3.897
_cell_volume                     4083.92(14)
_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)'
_diffrn_ambient_temperature      298(3)
_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_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_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
_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_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_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
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
_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_restrained_S_all      1.843
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0312
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             7446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03963b2.cif
_cod_data_source_block           pd_dppf_8hq_cli
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '298(29' was changed to
'298(3)' -- precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706224--7706226.cif.
;
_cod_original_cell_volume        4083.92(13)
_cod_database_code               7706226
_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   0.517
_shelx_estimated_absorpt_t_min   0.184
_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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
