#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:03:49 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 291014 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/30/7063048.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_7063048
loop_
_publ_author_name
'Sinha, Nitish Kumar'
'Khan, Hilal Ahmad'
'Sivasankar, Chinnappan'
'Thirupathi, Natesan'
_publ_section_title
;
 Guanidine-centred reactivity of CNN Pd(ii) pincer complexes including
 carboxylate-assisted N--H activation and --CH2-- → --C(O)--
 oxygenation
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5710
_journal_page_last               5720
_journal_paper_doi               10.1039/D3NJ05516G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C23 H21 F3 N4 O2 Pd, 0.5(C7 H8)'
_chemical_formula_sum            'C26.5 H25 F3 N4 O2 Pd'
_chemical_formula_weight         594.90
_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
_audit_creation_date             2024-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.053(3)
_cell_angle_beta                 99.487(3)
_cell_angle_gamma                97.943(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2472(5)
_cell_length_b                   11.6670(6)
_cell_length_c                   20.8033(6)
_cell_measurement_reflns_used    10192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9440
_cell_measurement_theta_min      3.5730
_cell_volume                     2620.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.544
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0782
_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)+(0.0837P)²+15.2202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8253
_reflns_number_total             10696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05516g3.cif
_cod_data_source_block           Complex-3
_cod_depositor_comments
'Adding full bibliography for 7063048--7063056.cif.'
_cod_original_formula_sum        'C26.50 H25 F3 N4 O2 Pd'
_cod_database_code               7063048
_shelx_shelxl_version_number     2016/4
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.76066
 0.23934
2. Restrained distances
 C47-C48
 1.51 with sigma of 0.02
 C48-C49 = C48-C53 = C50-C51
 1.39 with sigma of 0.02
 C49-C50 = C51-C52 = C52-C53
 1.38 with sigma of 0.02
 C47-C49 = C47-C53
 2.52 with sigma of 0.04
 C48-C50
 2.42 with sigma of 0.04
 C48-C52
 2.41 with sigma of 0.04
 C49-C51
 2.39 with sigma of 0.04
 C50-C52 = C51-C53
 2.4 with sigma of 0.04
 F3-F2 \\sim F3-F1 \\sim F1'-F2' \\sim F1'-F3' \\sim F2'-F3' \\sim F2-F1
 with sigma of 0.04
 C23-F3 \\sim C23-F1' \\sim C23-F2' \\sim C23-F3' \\sim C23-C22 \\sim C23-F2
\\sim C23-F1
 with sigma of 0.02
 C48-C49 \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C48
 with sigma of 0.02
 C48-C52 \\sim C48-C50 \\sim C53-C51 \\sim C49-C53 \\sim C50-C52 \\sim C49-C51
 with sigma of 0.04
 C47-C53 \\sim C47-C49
 with sigma of 0.04
3. Restrained planarity
 C47, C48, C49, C50, C51, C52, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, C23, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C23, F1', F2', F3'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C39(H39A,H39B)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N5(H5A), N6(H6A), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11),
 C12(H12), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28),
  C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C47(H47A,H47B,H47C)
;
_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 0.52582(5) 0.21442(5) 0.30507(3) 0.03462(17) Uani 1 1 d . . . . .
Pd2 Pd 0.80572(5) 0.45153(5) 0.19303(3) 0.03871(19) Uani 1 1 d . . . . .
F4 F 0.6843(10) 0.3894(6) -0.0655(3) 0.123(4) Uani 1 1 d . . . . .
F5 F 0.8169(11) 0.5286(12) -0.0196(4) 0.183(7) Uani 1 1 d . . . . .
F6 F 0.6446(15) 0.5440(11) -0.0204(5) 0.180(6) Uani 1 1 d . . . . .
O1 O 0.4849(5) 0.2315(5) 0.3984(3) 0.0465(14) Uani 1 1 d . . . . .
O2 O 0.6454(6) 0.3707(6) 0.4456(3) 0.0558(16) Uani 1 1 d . . . . .
O3 O 0.7962(6) 0.4880(5) 0.0986(3) 0.0562(17) Uani 1 1 d . . . . .
O4 O 0.6471(6) 0.3370(5) 0.0498(3) 0.0564(17) Uani 1 1 d . . . . .
N1 N 0.6897(6) 0.0762(6) 0.2136(3) 0.0403(15) Uani 1 1 d . . . . .
H1 H 0.739729 0.047042 0.191101 0.048 Uiso 1 1 calc R U . . .
N2 N 0.6279(6) 0.1423(5) 0.1177(3) 0.0393(14) Uani 1 1 d . . . . .
H2 H 0.609849 0.200134 0.099097 0.047 Uiso 1 1 calc R U . . .
N3 N 0.5541(6) 0.2087(5) 0.2134(3) 0.0333(13) Uani 1 1 d . . . . .
N4 N 0.4233(6) 0.3436(5) 0.2785(3) 0.0361(14) Uani 1 1 d . . . . .
N5 N 0.9387(6) 0.3011(6) 0.2947(3) 0.0430(15) Uani 1 1 d . . . . .
H5A H 0.966281 0.255243 0.320008 0.052 Uiso 1 1 calc R U . . .
N6 N 0.8569(6) 0.3678(6) 0.3851(3) 0.0402(15) Uani 1 1 d . . . . .
H6A H 0.795379 0.389638 0.400301 0.048 Uiso 1 1 calc R U . . .
N7 N 0.8030(6) 0.4343(6) 0.2858(3) 0.0354(14) Uani 1 1 d . . . . .
N8 N 0.6814(6) 0.5659(6) 0.2131(3) 0.0437(16) Uani 1 1 d . . . . .
C1 C 0.6217(7) 0.1448(6) 0.1829(3) 0.0341(16) Uani 1 1 d . . . . .
C2 C 0.6933(7) 0.0437(7) 0.2762(4) 0.0400(17) Uani 1 1 d . . . . .
C3 C 0.6230(7) 0.0892(6) 0.3202(4) 0.0389(17) Uani 1 1 d . . . . .
C4 C 0.6291(9) 0.0409(7) 0.3792(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.580047 0.064349 0.408986 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7029(10) -0.0375(8) 0.3938(5) 0.060(3) Uani 1 1 d . . . . .
H5 H 0.703291 -0.066144 0.433105 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7782(10) -0.0758(8) 0.3512(5) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.831878 -0.126250 0.362890 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7721(8) -0.0370(8) 0.2897(5) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.8461(10) -0.0842(9) 0.2418(6) 0.073(3) Uani 1 1 d . . . . .
H8A H 0.792566 -0.128645 0.202340 0.110 Uiso 1 1 calc R U . . .
H8B H 0.896599 -0.134250 0.261449 0.110 Uiso 1 1 calc R U . . .
H8C H 0.896960 -0.019996 0.230593 0.110 Uiso 1 1 calc R U . . .
C9 C 0.6640(7) 0.0443(7) 0.0802(4) 0.0392(17) Uani 1 1 d . . . . .
C10 C 0.7746(8) 0.0560(8) 0.0592(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.826880 0.128169 0.069673 0.064 Uiso 1 1 calc R U . . .
C11 C 0.8076(10) -0.0409(10) 0.0221(6) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.881292 -0.033642 0.007126 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7302(10) -0.1467(9) 0.0079(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.752468 -0.211935 -0.016061 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6194(8) -0.1580(7) 0.0287(4) 0.049(2) Uani 1 1 d . . . . .
H13 H 0.567772 -0.230511 0.018416 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5848(7) -0.0637(7) 0.0643(4) 0.0395(17) Uani 1 1 d . . . . .
C15 C 0.4606(7) -0.0744(7) 0.0844(4) 0.0423(18) Uani 1 1 d . . . . .
H15A H 0.471199 -0.067771 0.131648 0.064 Uiso 1 1 calc R U . . .
H15B H 0.412680 -0.149449 0.063241 0.064 Uiso 1 1 calc R U . . .
H15C H 0.419507 -0.012720 0.071022 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4830(8) 0.2779(7) 0.1742(3) 0.0389(17) Uani 1 1 d . . . . .
H16A H 0.424599 0.224954 0.138808 0.047 Uiso 1 1 calc R U . . .
H16B H 0.537398 0.326961 0.154124 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4159(7) 0.3542(7) 0.2146(4) 0.0376(16) Uani 1 1 d . . . . .
C18 C 0.3497(8) 0.4312(8) 0.1877(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.345700 0.437001 0.143384 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2894(9) 0.4996(9) 0.2267(5) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.243902 0.551671 0.208722 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2964(8) 0.4911(9) 0.2912(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.256920 0.537702 0.318350 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3632(7) 0.4119(7) 0.3157(4) 0.0457(19) Uani 1 1 d . . . . .
H21 H 0.367027 0.405166 0.359946 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5551(7) 0.3018(7) 0.4469(4) 0.0388(16) Uani 1 1 d D . . . .
C23 C 0.5226(7) 0.2986(8) 0.5112(4) 0.060(2) Uani 1 1 d D . . . .
C24 C 0.8631(7) 0.3703(6) 0.3199(3) 0.0358(16) Uani 1 1 d . . . . .
C25 C 0.9793(7) 0.2926(7) 0.2332(4) 0.0430(18) Uani 1 1 d . . . . .
C26 C 0.9318(7) 0.3505(7) 0.1838(4) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.9830(8) 0.3347(10) 0.1256(5) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.958003 0.374931 0.091961 0.074 Uiso 1 1 calc R U . . .
C28 C 1.0665(9) 0.2638(11) 0.1173(6) 0.074(3) Uani 1 1 d . . . . .
H28 H 1.095971 0.254349 0.077931 0.089 Uiso 1 1 calc R U . . .
C29 C 1.1088(9) 0.2048(10) 0.1671(6) 0.072(3) Uani 1 1 d . . . . .
H29 H 1.164884 0.154761 0.160129 0.086 Uiso 1 1 calc R U . . .
C30 C 1.0686(8) 0.2190(8) 0.2277(5) 0.059(3) Uani 1 1 d . . . . .
C31 C 1.1213(10) 0.1642(10) 0.2833(7) 0.078(3) Uani 1 1 d . . . . .
H31A H 1.182120 0.120299 0.269897 0.118 Uiso 1 1 calc R U . . .
H31B H 1.057665 0.112270 0.294894 0.118 Uiso 1 1 calc R U . . .
H31C H 1.158321 0.224622 0.320939 0.118 Uiso 1 1 calc R U . . .
C32 C 0.9492(7) 0.3302(7) 0.4279(4) 0.0415(18) Uani 1 1 d . . . . .
C33 C 0.9214(9) 0.2286(8) 0.4533(5) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.843732 0.183219 0.440994 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0112(11) 0.1966(9) 0.4969(6) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.993279 0.129692 0.515045 0.090 Uiso 1 1 calc R U . . .
C35 C 1.1271(10) 0.2620(10) 0.5142(6) 0.072(3) Uani 1 1 d . . . . .
H35 H 1.187029 0.239240 0.543708 0.087 Uiso 1 1 calc R U . . .
C36 C 1.1537(8) 0.3597(9) 0.4882(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 1.233069 0.401555 0.498833 0.067 Uiso 1 1 calc R U . . .
C37 C 1.0651(7) 0.3994(7) 0.4457(4) 0.0404(17) Uani 1 1 d . . . . .
C38 C 1.0931(8) 0.5108(8) 0.4198(4) 0.048(2) Uani 1 1 d . . . . .
H38A H 1.088419 0.492387 0.372748 0.073 Uiso 1 1 calc R U . . .
H38B H 1.174044 0.550452 0.440770 0.073 Uiso 1 1 calc R U . . .
H38C H 1.034956 0.560880 0.429367 0.073 Uiso 1 1 calc R U . . .
C39 C 0.7287(7) 0.5071(7) 0.3203(3) 0.0382(17) Uani 1 1 d . . . . .
H39A H 0.780577 0.558720 0.358786 0.046 Uiso 1 1 calc R U . . .
H39B H 0.667686 0.456717 0.335756 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6666(7) 0.5793(7) 0.2768(4) 0.0412(18) Uani 1 1 d . . . . .
C41 C 0.5944(8) 0.6559(8) 0.3016(5) 0.052(2) Uani 1 1 d . . . . .
H41 H 0.584433 0.663378 0.345473 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5373(10) 0.7213(9) 0.2594(5) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.489857 0.775043 0.274639 0.080 Uiso 1 1 calc R U . . .
C43 C 0.5522(10) 0.7051(9) 0.1952(5) 0.066(3) Uani 1 1 d . . . . .
H43 H 0.512414 0.746407 0.165945 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6252(9) 0.6284(9) 0.1730(5) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.635641 0.620069 0.129151 0.071 Uiso 1 1 calc R U . . .
C45 C 0.7213(8) 0.4225(7) 0.0517(4) 0.0445(19) Uani 1 1 d . . . . .
C46 C 0.7224(13) 0.4668(9) -0.0152(5) 0.073(3) Uani 1 1 d . . . . .
C47 C 1.120(3) -0.203(3) 0.1111(12) 0.47(3) Uiso 1 1 d D U . . .
H47A H 1.099734 -0.128385 0.103698 0.707 Uiso 1 1 calc R U . . .
H47B H 1.053021 -0.264522 0.090023 0.707 Uiso 1 1 calc R U . . .
H47C H 1.191290 -0.216217 0.092776 0.707 Uiso 1 1 calc R U . . .
C48 C 1.1471(16) -0.2029(16) 0.1849(9) 0.181(9) Uiso 1 1 d D U . . .
C49 C 1.2428(16) -0.1291(16) 0.2275(9) 0.150(7) Uiso 1 1 d D U . . .
H49 H 1.298264 -0.079789 0.211278 0.180 Uiso 1 1 calc R U . . .
C50 C 1.2565(17) -0.1283(17) 0.2949(9) 0.160(8) Uiso 1 1 d D U . . .
H50 H 1.318510 -0.075294 0.324352 0.192 Uiso 1 1 calc R U . . .
C51 C 1.178(2) -0.2061(19) 0.3185(9) 0.184(9) Uiso 1 1 d D U . . .
H51 H 1.185478 -0.204198 0.363839 0.220 Uiso 1 1 calc R U . . .
C52 C 1.0892(18) -0.2865(17) 0.2745(9) 0.155(7) Uiso 1 1 d D U . . .
H52 H 1.038725 -0.342034 0.289764 0.186 Uiso 1 1 calc R U . . .
C53 C 1.0754(16) -0.2844(16) 0.2083(9) 0.138(6) Uiso 1 1 d D U . . .
H53 H 1.015895 -0.339712 0.178648 0.166 Uiso 1 1 calc R U . . .
F1 F 0.437(2) 0.2106(19) 0.5146(9) 0.117(9) Uani 0.60(3) 1 d D . P A 1
F2 F 0.6143(10) 0.295(2) 0.5590(6) 0.090(6) Uani 0.60(3) 1 d D . P A 1
F3 F 0.479(2) 0.3959(15) 0.5360(8) 0.101(7) Uani 0.60(3) 1 d D . P A 1
F1' F 0.4046(12) 0.273(3) 0.5108(13) 0.102(10) Uani 0.40(3) 1 d D . P A 2
F2' F 0.566(4) 0.208(3) 0.5365(15) 0.134(15) Uani 0.40(3) 1 d D . P A 2
F3' F 0.567(4) 0.391(3) 0.5592(12) 0.144(17) Uani 0.40(3) 1 d D . 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
F3'b C23 C22 118.1(12) . . ?
F2a C23 C22 114.9(9) . . ?
F2'b C23 C22 109.7(11) . . ?
O1 Pd1 N4 93.1(2) . . ?
F1'b C23 C22 115.3(13) . . ?
F1a C23 C22 116.6(10) . . ?
F3a C23 C22 113.5(9) . . ?
F2a C23 F1 104.4(11) . . ?
F1a C23 F3 103.3(12) . . ?
F2a C23 F3 102.5(10) . . ?
F1'b C23 F2' 101.7(15) . . ?
F3'b C23 F2' 103.2(15) . . ?
F1'b C23 F3' 106.9(15) . . ?
N3 Pd1 O1 174.4(3) . . ?
N3 Pd1 N4 81.4(2) . . ?
C3 Pd1 O1 92.8(3) . . ?
C3 Pd1 N3 92.8(3) . . ?
C3 Pd1 N4 174.0(3) . . ?
O3 Pd2 N8 90.8(3) . . ?
N7 Pd2 O3 172.4(3) . . ?
N7 Pd2 N8 81.7(3) . . ?
N7 Pd2 C26 93.6(3) . . ?
C26 Pd2 O3 93.8(3) . . ?
C26 Pd2 N8 174.0(3) . . ?
C22 O1 Pd1 120.7(5) . . ?
C45 O3 Pd2 119.2(5) . . ?
C1 N1 H1 114.5 . . ?
C1 N1 C2 131.0(7) . . ?
C2 N1 H1 114.5 . . ?
C1 N2 H2 119.8 . . ?
C1 N2 C9 120.3(6) . . ?
C9 N2 H2 119.8 . . ?
C1 N3 Pd1 127.8(5) . . ?
C1 N3 C16 116.8(6) . . ?
C16 N3 Pd1 115.2(5) . . ?
C17 N4 Pd1 113.3(5) . . ?
C17 N4 C21 117.6(7) . . ?
C21 N4 Pd1 129.1(5) . . ?
C24 N5 H5A 114.9 . . ?
C24 N5 C25 130.2(7) . . ?
C25 N5 H5A 114.9 . . ?
C24 N6 H6A 119.1 . . ?
C24 N6 C32 121.7(7) . . ?
C32 N6 H6A 119.1 . . ?
C24 N7 Pd2 127.5(5) . . ?
C24 N7 C39 116.7(6) . . ?
C39 N7 Pd2 115.7(5) . . ?
C40 N8 Pd2 112.3(5) . . ?
C44 N8 Pd2 128.5(7) . . ?
C44 N8 C40 119.0(8) . . ?
N1 C1 N2 115.2(7) . . ?
N3 C1 N1 122.2(6) . . ?
N3 C1 N2 122.5(7) . . ?
N1 C2 C7 114.7(8) . . ?
C3 C2 N1 121.4(7) . . ?
C3 C2 C7 123.9(8) . . ?
C2 C3 Pd1 123.8(6) . . ?
C2 C3 C4 114.7(8) . . ?
C4 C3 Pd1 121.4(6) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.1(9) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(9) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 117.8(9) . . ?
C2 C7 C8 122.7(9) . . ?
C6 C7 C8 119.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 120.7(7) . . ?
C10 C9 C14 120.5(8) . . ?
C14 C9 N2 118.8(7) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(9) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C15 120.2(7) . . ?
C13 C14 C9 119.0(8) . . ?
C13 C14 C15 120.8(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N3 C16 C17 112.7(6) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
N4 C17 C16 116.7(7) . . ?
N4 C17 C18 121.6(7) . . ?
C18 C17 C16 121.6(7) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.5(8) . . ?
C21 C20 H20 120.8 . . ?
N4 C21 C20 122.9(8) . . ?
N4 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
O1 C22 C23 115.7(7) . . ?
O2 C22 O1 127.7(7) . . ?
O2 C22 C23 116.6(7) . . ?
N5 C24 N6 114.6(7) . . ?
N7 C24 N5 123.0(7) . . ?
N7 C24 N6 122.5(7) . . ?
C26 C25 N5 121.7(7) . . ?
C26 C25 C30 124.7(8) . . ?
C30 C25 N5 113.6(8) . . ?
C25 C26 Pd2 123.6(6) . . ?
C25 C26 C27 114.9(9) . . ?
C27 C26 Pd2 121.5(8) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.6(11) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(10) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.3(10) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C31 122.6(9) . . ?
C29 C30 C25 115.8(10) . . ?
C29 C30 C31 121.5(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N6 119.7(7) . . ?
C33 C32 C37 121.6(8) . . ?
C37 C32 N6 118.7(7) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(9) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(9) . . ?
C37 C36 H36 119.1 . . ?
C32 C37 C36 117.1(8) . . ?
C32 C37 C38 121.2(7) . . ?
C36 C37 C38 121.7(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 H39A 109.2 . . ?
N7 C39 H39B 109.2 . . ?
N7 C39 C40 112.0(6) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
N8 C40 C39 118.0(7) . . ?
N8 C40 C41 121.9(8) . . ?
C41 C40 C39 120.1(7) . . ?
C40 C41 H41 120.8 . . ?
C40 C41 C42 118.4(9) . . ?
C42 C41 H41 120.8 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(10) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(9) . . ?
C44 C43 H43 119.6 . . ?
N8 C44 C43 121.2(9) . . ?
N8 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
O3 C45 C46 112.1(7) . . ?
O4 C45 O3 132.0(7) . . ?
O4 C45 C46 115.8(7) . . ?
F4 C46 F6 104.1(11) . . ?
F4 C46 C45 114.7(8) . . ?
F5 C46 F4 111.3(12) . . ?
F5 C46 F6 100.0(11) . . ?
F5 C46 C45 116.3(10) . . ?
F6 C46 C45 108.6(10) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 122.9(15) . . ?
C53 C48 C47 117.6(14) . . ?
C53 C48 C49 119.5(13) . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.5(13) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0(13) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(13) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.6(13) . . ?
C53 C52 H52 120.2 . . ?
C48 C53 C52 121.3(13) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
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 O1 2.055(5) . ?
Pd1 N3 1.977(6) . ?
Pd1 N4 2.107(6) . ?
Pd1 C3 1.975(8) . ?
Pd2 O3 2.064(5) . ?
Pd2 N7 1.977(6) . ?
Pd2 N8 2.108(8) . ?
Pd2 C26 1.979(9) . ?
F4 C46 1.242(11) . ?
F5 C46 1.224(14) . ?
F6 C46 1.344(16) . ?
O1 C22 1.269(9) . ?
O2 C22 1.212(9) . ?
O3 C45 1.250(9) . ?
O4 C45 1.200(10) . ?
N1 H1 0.8600 . ?
N1 C1 1.342(10) . ?
N1 C2 1.408(10) . ?
N2 H2 0.8600 . ?
N2 C1 1.367(9) . ?
N2 C9 1.426(10) . ?
N3 C1 1.304(10) . ?
N3 C16 1.457(9) . ?
N4 C17 1.345(9) . ?
N4 C21 1.349(10) . ?
N5 H5A 0.8600 . ?
N5 C24 1.362(10) . ?
N5 C25 1.422(10) . ?
N6 H6A 0.8600 . ?
N6 C24 1.373(9) . ?
N6 C32 1.417(10) . ?
N7 C24 1.291(10) . ?
N7 C39 1.461(10) . ?
N8 C40 1.351(10) . ?
N8 C44 1.331(11) . ?
C2 C3 1.395(12) . ?
C2 C7 1.409(12) . ?
C3 C4 1.424(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.355(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(13) . ?
C7 C8 1.489(15) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.382(12) . ?
C9 C14 1.397(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(11) . ?
C14 C15 1.517(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.492(11) . ?
C17 C18 1.370(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.352(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.449(9) . ?
C23 F1 1.328(11) . ?
C23 F2 1.319(10) . ?
C23 F3 1.360(11) . ?
C23 F1' 1.318(12) . ?
C23 F2' 1.361(13) . ?
C23 F3' 1.321(12) . ?
C25 C26 1.392(13) . ?
C25 C30 1.415(13) . ?
C26 C27 1.421(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.349(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(15) . ?
C30 C31 1.487(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.389(12) . ?
C32 C37 1.394(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(14) . ?
C34 H34 0.9300 . ?
C34 C35 1.378(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.355(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.398(11) . ?
C37 C38 1.497(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.487(11) . ?
C40 C41 1.385(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(14) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(15) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.561(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 C48 1.514(17) . ?
C48 C49 1.370(11) . ?
C48 C53 1.362(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.373(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.365(11) . ?
C53 H53 0.9300 . ?
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 C22 O2 5.2(12) . . . . ?
Pd1 O1 C22 C23 -174.7(5) . . . . ?
Pd1 N3 C1 N1 -4.2(10) . . . . ?
Pd1 N3 C1 N2 175.5(5) . . . . ?
Pd1 N3 C16 C17 8.6(8) . . . . ?
Pd1 N4 C17 C16 -1.9(8) . . . . ?
Pd1 N4 C17 C18 177.9(6) . . . . ?
Pd1 N4 C21 C20 -178.1(6) . . . . ?
Pd1 C3 C4 C5 -174.1(7) . . . . ?
Pd2 O3 C45 O4 0.9(15) . . . . ?
Pd2 O3 C45 C46 177.3(7) . . . . ?
Pd2 N7 C24 N5 -1.2(10) . . . . ?
Pd2 N7 C24 N6 178.0(5) . . . . ?
Pd2 N7 C39 C40 1.3(8) . . . . ?
Pd2 N8 C40 C39 -5.0(8) . . . . ?
Pd2 N8 C40 C41 176.2(6) . . . . ?
Pd2 N8 C44 C43 -175.8(7) . . . . ?
Pd2 C26 C27 C28 -178.1(7) . . . . ?
O3 C45 C46 F4 156.6(12) . . . . ?
O3 C45 C46 F5 24.3(17) . . . . ?
O3 C45 C46 F6 -87.4(13) . . . . ?
O4 C45 C46 F4 -26.4(16) . . . . ?
O4 C45 C46 F5 -158.7(13) . . . . ?
O4 C45 C46 F6 89.6(12) . . . . ?
N1 C2 C3 Pd1 -6.7(10) . . . . ?
N1 C2 C3 C4 175.2(7) . . . . ?
N1 C2 C7 C6 -178.6(7) . . . . ?
N1 C2 C7 C8 0.2(12) . . . . ?
N2 C9 C10 C11 -179.4(9) . . . . ?
N2 C9 C14 C13 -179.6(7) . . . . ?
N2 C9 C14 C15 2.3(11) . . . . ?
N3 C16 C17 N4 -4.1(10) . . . . ?
N3 C16 C17 C18 176.0(7) . . . . ?
N4 C17 C18 C19 0.1(13) . . . . ?
N5 C25 C26 Pd2 0.7(10) . . . . ?
N5 C25 C26 C27 179.1(7) . . . . ?
N5 C25 C30 C29 178.1(7) . . . . ?
N5 C25 C30 C31 -4.6(12) . . . . ?
N6 C32 C33 C34 -177.3(9) . . . . ?
N6 C32 C37 C36 179.8(7) . . . . ?
N6 C32 C37 C38 -0.7(11) . . . . ?
N7 C39 C40 N8 2.6(10) . . . . ?
N7 C39 C40 C41 -178.5(7) . . . . ?
N8 C40 C41 C42 -0.8(13) . . . . ?
C1 N1 C2 C3 -3.8(12) . . . . ?
C1 N1 C2 C7 176.0(7) . . . . ?
C1 N2 C9 C10 -111.1(9) . . . . ?
C1 N2 C9 C14 69.9(9) . . . . ?
C1 N3 C16 C17 -176.0(6) . . . . ?
C2 N1 C1 N2 -169.9(7) . . . . ?
C2 N1 C1 N3 9.8(12) . . . . ?
C2 C3 C4 C5 4.0(12) . . . . ?
C3 C2 C7 C6 1.3(12) . . . . ?
C3 C2 C7 C8 -180.0(8) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
C4 C5 C6 C7 -3.6(14) . . . . ?
C5 C6 C7 C2 3.0(13) . . . . ?
C5 C6 C7 C8 -175.8(9) . . . . ?
C7 C2 C3 Pd1 173.4(6) . . . . ?
C7 C2 C3 C4 -4.6(11) . . . . ?
C9 N2 C1 N1 22.5(10) . . . . ?
C9 N2 C1 N3 -157.2(7) . . . . ?
C9 C10 C11 C12 -0.9(17) . . . . ?
C10 C9 C14 C13 1.3(12) . . . . ?
C10 C9 C14 C15 -176.8(8) . . . . ?
C10 C11 C12 C13 1.3(19) . . . . ?
C11 C12 C13 C14 -0.3(17) . . . . ?
C12 C13 C14 C9 -1.0(13) . . . . ?
C12 C13 C14 C15 177.1(9) . . . . ?
C14 C9 C10 C11 -0.4(14) . . . . ?
C16 N3 C1 N1 -179.0(6) . . . . ?
C16 N3 C1 N2 0.7(10) . . . . ?
C16 C17 C18 C19 180.0(8) . . . . ?
C17 N4 C21 C20 -0.4(12) . . . . ?
C17 C18 C19 C20 0.4(14) . . . . ?
C18 C19 C20 C21 -0.9(15) . . . . ?
C19 C20 C21 N4 0.9(14) . . . . ?
C21 N4 C17 C16 180.0(7) . . . . ?
C21 N4 C17 C18 -0.1(11) . . . . ?
C24 N5 C25 C26 -7.6(12) . . . . ?
C24 N5 C25 C30 173.6(7) . . . . ?
C24 N6 C32 C33 -114.9(9) . . . . ?
C24 N6 C32 C37 67.7(10) . . . . ?
C24 N7 C39 C40 178.4(6) . . . . ?
O1 C22 C23 F2'b 82(2) . . . . ?
O1 C22 C23 F3'b -160(3) . . . . ?
O1 C22 C23 F1a 10.8(19) . . . . ?
O1 C22 C23 F1'b -32(2) . . . . ?
O1 C22 C23 F3a -109.0(14) . . . . ?
O1 C22 C23 F2a 133.4(13) . . . . ?
O2 C22 C23 F3a 71.0(14) . . . . ?
O2 C22 C23 F1'b 148(2) . . . . ?
O2 C22 C23 F2a -46.5(15) . . . . ?
O2 C22 C23 F3'b 20(3) . . . . ?
O2 C22 C23 F1a -169.1(17) . . . . ?
O2 C22 C23 F2'b -98(2) . . . . ?
C25 N5 C24 N6 -171.2(7) . . . . ?
C25 N5 C24 N7 8.0(12) . . . . ?
C25 C26 C27 C28 3.5(12) . . . . ?
C26 C25 C30 C29 -0.7(12) . . . . ?
C26 C25 C30 C31 176.6(8) . . . . ?
C26 C27 C28 C29 -1.8(15) . . . . ?
C27 C28 C29 C30 -1.5(16) . . . . ?
C28 C29 C30 C25 2.6(14) . . . . ?
C28 C29 C30 C31 -174.7(10) . . . . ?
C30 C25 C26 Pd2 179.4(6) . . . . ?
C30 C25 C26 C27 -2.2(11) . . . . ?
C32 N6 C24 N5 20.1(10) . . . . ?
C32 N6 C24 N7 -159.1(7) . . . . ?
C32 C33 C34 C35 -1.4(17) . . . . ?
C33 C32 C37 C36 2.4(12) . . . . ?
C33 C32 C37 C38 -178.0(8) . . . . ?
C33 C34 C35 C36 0.2(18) . . . . ?
C34 C35 C36 C37 2.5(17) . . . . ?
C35 C36 C37 C32 -3.7(14) . . . . ?
C35 C36 C37 C38 176.8(9) . . . . ?
C37 C32 C33 C34 0.0(14) . . . . ?
C39 N7 C24 N5 -177.9(6) . . . . ?
C39 N7 C24 N6 1.2(10) . . . . ?
C39 C40 C41 C42 -179.6(8) . . . . ?
C40 N8 C44 C43 -0.6(13) . . . . ?
C40 C41 C42 C43 1.7(14) . . . . ?
C41 C42 C43 C44 -2.0(16) . . . . ?
C42 C43 C44 N8 1.5(15) . . . . ?
C44 N8 C40 C39 179.1(7) . . . . ?
C44 N8 C40 C41 0.3(12) . . . . ?
C47 C48 C49 C50 175.5(17) . . . . ?
C47 C48 C53 C52 -176.6(18) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C49 C48 C53 C52 7(3) . . . . ?
C49 C50 C51 C52 2(4) . . . . ?
C50 C51 C52 C53 -3(4) . . . . ?
C51 C52 C53 C48 -1(3) . . . . ?
C53 C48 C49 C50 -8(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.76066
2 0.23934
