#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:25:16 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717569.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_7717569
loop_
_publ_author_name
'Pantelis, Konstantinos N.'
'Raptopoulou, Catherine P.'
'Psycharis, Vassilis'
'Tang, Jinkui'
'Stamatatos, Theocharis C.'
_publ_section_title
;
 Square planar Pd(II)/oximate complexes as 'metalloligands' for the
 directional assembly of 4f-metal ions: a new family of {Ln₂Pd}
 (Ln = lanthanide) clusters exhibiting slow magnetization relaxation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              977
_journal_page_last               988
_journal_paper_doi               10.1039/d4dt02691h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C62 H62 Gd2 N26 O32 Pd5'
_chemical_formula_weight         2529.87
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.6390(10)
_cell_angle_beta                 96.3480(10)
_cell_angle_gamma                98.5460(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1672(7)
_cell_length_b                   12.7842(5)
_cell_length_c                   13.0950(7)
_cell_measurement_reflns_used    24873
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.11
_cell_volume                     1999.83(18)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    2.835
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         8633
_refine_ls_number_restraints     1458
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+4.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6372
_reflns_number_total             8633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02691h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7717566--7717570.cif.'
_cod_database_code               7717569
_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_min   0.362
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2014/6
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
Gd1 Gd 0.16855(3) 0.33227(3) 0.30331(3) 0.03730(11) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.02876(15) Uani 1 2 d S U P . .
O1A O 0.087(3) 0.1866(15) 0.3865(17) 0.049(4) Uani 0.708(8) 1 d . U P A 1
N1A N 0.0307(6) 0.1539(6) 0.4649(6) 0.039(2) Uani 0.708(8) 1 d . U P A 1
N2A N -0.0867(7) 0.0692(7) 0.6009(6) 0.0314(18) Uani 0.708(8) 1 d . U P A 1
C1A C -0.0131(10) 0.2197(9) 0.5202(8) 0.039(2) Uani 0.708(8) 1 d . U P A 1
H1A H -0.0007 0.2938 0.5114 0.046 Uiso 0.708(8) 1 calc R U P A 1
C2A C -0.0813(8) 0.1736(11) 0.5955(8) 0.035(2) Uani 0.708(8) 1 d . U P A 1
C3A C -0.1370(10) 0.2329(12) 0.6586(11) 0.044(3) Uani 0.708(8) 1 d . U P A 1
H3A H -0.1301 0.3077 0.6554 0.053 Uiso 0.708(8) 1 calc R U P A 1
C4A C -0.2016(10) 0.1798(12) 0.7248(10) 0.044(3) Uani 0.708(8) 1 d . U P A 1
H4A H -0.2426 0.2177 0.7667 0.053 Uiso 0.708(8) 1 calc R U P A 1
C5A C -0.2081(9) 0.0714(10) 0.7319(8) 0.046(2) Uani 0.708(8) 1 d . U P A 1
H5A H -0.2520 0.0351 0.7793 0.055 Uiso 0.708(8) 1 calc R U P A 1
C6A C -0.1497(9) 0.0161(11) 0.6689(8) 0.037(2) Uani 0.708(8) 1 d . U P A 1
H6A H -0.1536 -0.0584 0.6730 0.044 Uiso 0.708(8) 1 calc R U P A 1
O1B O -0.095(5) -0.204(3) 0.596(3) 0.029(6) Uani 0.292(8) 1 d . U P A 2
N1B N -0.0863(14) -0.0895(13) 0.6004(13) 0.031(3) Uani 0.292(8) 1 d . U P A 2
N2B N -0.0662(18) 0.1177(19) 0.5743(16) 0.031(3) Uani 0.292(8) 1 d . U P A 2
C6B C -0.050(2) 0.215(2) 0.560(2) 0.033(4) Uani 0.292(8) 1 d . U P A 2
H6B H -0.0020 0.2416 0.5107 0.039 Uiso 0.292(8) 1 calc R U P A 2
C5B C -0.1011(19) 0.2868(19) 0.617(2) 0.041(5) Uani 0.292(8) 1 d . U P A 2
H5B H -0.0872 0.3609 0.6081 0.049 Uiso 0.292(8) 1 calc R U P A 2
C4B C -0.174(3) 0.243(2) 0.687(2) 0.034(5) Uani 0.292(8) 1 d . U P A 2
H4B H -0.2139 0.2875 0.7232 0.041 Uiso 0.292(8) 1 calc R U P A 2
C3B C -0.189(3) 0.133(3) 0.703(2) 0.040(5) Uani 0.292(8) 1 d . U P A 2
H3B H -0.2357 0.1034 0.7519 0.048 Uiso 0.292(8) 1 calc R U P A 2
C2B C -0.132(2) 0.070(2) 0.645(2) 0.032(4) Uani 0.292(8) 1 d . U P A 2
C1B C -0.144(2) -0.035(2) 0.654(2) 0.034(5) Uiso 0.292(8) 1 d . U P A 2
H1B H -0.1932 -0.0689 0.6981 0.040 Uiso 0.292(8) 1 calc R U P A 2
N3 N -0.0552(7) 0.3895(6) 0.2921(8) 0.071(2) Uani 1 1 d . U . . .
O2 O 0.0163(6) 0.4136(5) 0.3714(5) 0.0768(17) Uani 1 1 d . U . . .
O3 O -0.0215(5) 0.3439(5) 0.2198(5) 0.0694(15) Uani 1 1 d . U . . .
O4 O -0.1500(6) 0.4114(6) 0.2887(7) 0.104(3) Uani 1 1 d . U . . .
N4 N 0.2158(5) 0.5146(5) 0.1767(5) 0.0464(14) Uani 1 1 d . U . . .
O5 O 0.1917(5) 0.4219(4) 0.1377(4) 0.0591(14) Uani 1 1 d . U . . .
O6 O 0.2123(5) 0.5238(4) 0.2727(4) 0.0568(13) Uani 1 1 d . U . . .
O7 O 0.2441(5) 0.5898(4) 0.1261(4) 0.0655(16) Uani 1 1 d . U . . .
N5 N 0.4000(5) 0.2925(5) 0.3312(5) 0.0496(14) Uani 1 1 d . U . . .
O8 O 0.3665(4) 0.3637(4) 0.2752(5) 0.0617(15) Uani 1 1 d . U . . .
O9 O 0.3232(4) 0.2262(4) 0.3592(4) 0.0523(12) Uani 1 1 d . U . . .
O10 O 0.4983(5) 0.2883(5) 0.3542(5) 0.0763(19) Uani 1 1 d . U . . .
O1M O 0.2495(5) 0.4037(4) 0.4676(4) 0.0587(13) Uani 1 1 d . U . . .
H1MO H 0.2454 0.3594 0.5136 0.070 Uiso 1 1 calc R U . B 2
C1MA C 0.312(4) 0.505(2) 0.512(3) 0.060(8) Uani 0.50(9) 1 d . U P C 2
HAM1 H 0.3299 0.5003 0.5862 0.090 Uiso 0.50(9) 1 calc R U P C 2
HAM2 H 0.3808 0.5225 0.4799 0.090 Uiso 0.50(9) 1 calc R U P C 2
HAM3 H 0.2654 0.5613 0.4992 0.090 Uiso 0.50(9) 1 calc R U P C 2
C1MB C 0.263(7) 0.514(3) 0.506(3) 0.095(13) Uani 0.50(9) 1 d . U P C 3
HBM1 H 0.2993 0.5201 0.5770 0.142 Uiso 0.50(9) 1 calc R U P C 3
HBM2 H 0.3089 0.5589 0.4627 0.142 Uiso 0.50(9) 1 calc R U P C 3
HBM3 H 0.1891 0.5365 0.5042 0.142 Uiso 0.50(9) 1 calc R U P C 3
O1W O 0.1352(4) 0.1943(4) 0.1791(4) 0.0475(11) Uani 1 1 d D U . . .
HWA H 0.179(4) 0.175(6) 0.142(5) 0.057 Uiso 1 1 d D U . . .
HWB H 0.073(3) 0.160(5) 0.162(5) 0.057 Uiso 1 1 d D U . . .
Pd3 Pd -0.40255(4) -0.10960(4) 0.11117(4) 0.03579(13) Uani 1 1 d . U . . .
O31 O -0.5438(4) -0.1044(5) 0.2801(4) 0.0630(15) Uani 1 1 d D U . . .
N31 N -0.4928(5) -0.0533(5) 0.2150(5) 0.0521(15) Uani 1 1 d D U . . .
N32 N -0.3787(5) 0.0460(4) 0.0804(4) 0.0399(12) Uani 1 1 d D U . . .
C31 C -0.4965(6) 0.0508(6) 0.2108(6) 0.0506(17) Uani 1 1 d D U . . .
H31 H -0.5392 0.0857 0.2537 0.061 Uiso 1 1 calc R U . . .
C32 C -0.4327(6) 0.1065(5) 0.1382(5) 0.0414(15) Uani 1 1 d D U . . .
C33 C -0.4228(7) 0.2148(6) 0.1269(6) 0.0540(19) Uani 1 1 d D U . . .
H33 H -0.4615 0.2571 0.1669 0.065 Uiso 1 1 calc R U . . .
C34 C -0.3562(7) 0.2602(6) 0.0572(6) 0.058(2) Uani 1 1 d D U . . .
H34 H -0.3466 0.3346 0.0503 0.070 Uiso 1 1 calc R U . . .
C35 C -0.3040(7) 0.1987(6) -0.0021(6) 0.0514(18) Uani 1 1 d D U . . .
H35 H -0.2603 0.2295 -0.0524 0.062 Uiso 1 1 calc R U . . .
C36 C -0.3150(6) 0.0904(6) 0.0116(5) 0.0435(16) Uani 1 1 d D U . . .
H36 H -0.2768 0.0475 -0.0283 0.052 Uiso 1 1 calc R U . . .
O41 O -0.2691(5) -0.1160(5) -0.0673(4) 0.0650(16) Uani 1 1 d D U . . .
N41 N -0.3179(5) -0.1682(5) 0.0009(5) 0.0516(15) Uani 1 1 d D U . . .
N42 N -0.4257(5) -0.2660(5) 0.1409(5) 0.0451(13) Uani 1 1 d D U . . .
C41 C -0.3200(6) -0.2718(6) 0.0032(6) 0.0535(18) Uani 1 1 d D U . . .
H41 H -0.2836 -0.3080 -0.0443 0.064 Uiso 1 1 calc R U . . .
C42 C -0.3774(6) -0.3274(6) 0.0775(6) 0.0502(17) Uani 1 1 d D U . . .
C43 C -0.3838(8) -0.4351(7) 0.0914(8) 0.070(2) Uani 1 1 d D U . . .
H43 H -0.3510 -0.4784 0.0471 0.084 Uiso 1 1 calc R U . . .
C44 C -0.4380(8) -0.4781(7) 0.1699(8) 0.076(3) Uani 1 1 d D U . . .
H44 H -0.4409 -0.5514 0.1818 0.091 Uiso 1 1 calc R U . . .
C45 C -0.4879(7) -0.4163(6) 0.2311(7) 0.064(2) Uani 1 1 d D U . . .
H45 H -0.5279 -0.4469 0.2839 0.076 Uiso 1 1 calc R U . . .
C46 C -0.4806(6) -0.3093(6) 0.2166(6) 0.0497(18) Uani 1 1 d D U . . .
H46 H -0.5143 -0.2661 0.2603 0.060 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16698(4) -0.10757(4) 0.26092(4) 0.04076(14) Uani 1 1 d . U . . .
O11A O -0.2394(13) -0.2973(10) 0.3650(10) 0.058(3) Uani 0.533(6) 1 d D U P D 1
N11A N -0.2419(10) -0.1982(9) 0.3563(9) 0.049(3) Uani 0.533(6) 1 d D U P D 1
N12A N -0.2307(14) 0.0076(10) 0.3303(11) 0.040(3) Uani 0.533(6) 1 d D U P D 1
C11A C -0.2970(11) -0.1451(10) 0.4161(9) 0.050(3) Uani 0.533(6) 1 d D U P D 1
H11A H -0.3391 -0.1801 0.4654 0.060 Uiso 0.533(6) 1 calc R U P D 1
C12A C -0.2916(19) -0.0322(12) 0.4045(14) 0.049(4) Uani 0.533(6) 1 d D U P D 1
C13A C -0.348(3) 0.0318(17) 0.4617(17) 0.055(4) Uani 0.533(6) 1 d D U P D 1
H13A H -0.3909 0.0029 0.5131 0.066 Uiso 0.533(6) 1 calc R U P D 1
C14A C -0.339(3) 0.1372(18) 0.4425(19) 0.053(5) Uani 0.533(6) 1 d D U P D 1
H14A H -0.3770 0.1825 0.4800 0.063 Uiso 0.533(6) 1 calc R U P D 1
C15A C -0.275(3) 0.1764(17) 0.3686(18) 0.052(5) Uani 0.533(6) 1 d D U P D 1
H15A H -0.2703 0.2491 0.3533 0.063 Uiso 0.533(6) 1 calc R U P D 1
C16A C -0.218(2) 0.1108(13) 0.3159(19) 0.046(4) Uani 0.533(6) 1 d D U P D 1
H16A H -0.1687 0.1399 0.2690 0.055 Uiso 0.533(6) 1 calc R U P D 1
O21A O -0.069(3) 0.0888(11) 0.156(2) 0.054(4) Uani 0.533(6) 1 d D U P D 1
N21A N -0.0750(9) -0.0135(9) 0.1581(8) 0.041(2) Uani 0.533(6) 1 d D U P D 1
N22A N -0.102(3) -0.2190(13) 0.174(2) 0.035(3) Uani 0.533(6) 1 d D U P D 1
C21A C -0.0246(11) -0.0677(10) 0.0962(10) 0.049(3) Uani 0.533(6) 1 d D U P D 1
H21A H 0.0227 -0.0325 0.0507 0.059 Uiso 0.533(6) 1 calc R U P D 1
C22A C -0.042(3) -0.1789(15) 0.098(3) 0.040(4) Uani 0.533(6) 1 d D U P D 1
C23A C 0.018(3) -0.243(2) 0.046(3) 0.053(6) Uani 0.533(6) 1 d D U P D 1
H23A H 0.0697 -0.2118 0.0018 0.063 Uiso 0.533(6) 1 calc R U P D 1
C24A C 0.004(4) -0.351(2) 0.057(3) 0.054(6) Uani 0.533(6) 1 d D U P D 1
H24A H 0.0349 -0.3964 0.0134 0.065 Uiso 0.533(6) 1 calc R U P D 1
C25A C -0.058(4) -0.390(2) 0.133(3) 0.052(5) Uani 0.533(6) 1 d D U P D 1
H25A H -0.0628 -0.4627 0.1483 0.063 Uiso 0.533(6) 1 calc R U P D 1
C26A C -0.111(4) -0.3234(16) 0.187(3) 0.047(5) Uani 0.533(6) 1 d D U P D 1
H26A H -0.1565 -0.3527 0.2370 0.057 Uiso 0.533(6) 1 calc R U P D 1
O11B O -0.062(3) 0.0555(13) 0.140(2) 0.045(4) Uani 0.467(6) 1 d D U P D 2
N11B N -0.1221(10) 0.0349(9) 0.2134(9) 0.042(3) Uani 0.467(6) 1 d D U P D 2
N12B N -0.2495(17) -0.0179(11) 0.3591(13) 0.041(3) Uani 0.467(6) 1 d D U P D 2
C11B C -0.1677(12) 0.1107(11) 0.2551(11) 0.046(3) Uani 0.467(6) 1 d D U P D 2
H11B H -0.1563 0.1805 0.2312 0.056 Uiso 0.467(6) 1 calc R U P D 2
C12B C -0.235(3) 0.0857(14) 0.337(2) 0.042(4) Uani 0.467(6) 1 d D U P D 2
C13B C -0.281(3) 0.1578(16) 0.3946(17) 0.041(4) Uani 0.467(6) 1 d D U P D 2
H13B H -0.2679 0.2310 0.3814 0.050 Uiso 0.467(6) 1 calc R U P D 2
C14B C -0.345(3) 0.123(2) 0.4701(19) 0.046(5) Uani 0.467(6) 1 d D U P D 2
H14B H -0.3789 0.1715 0.5077 0.056 Uiso 0.467(6) 1 calc R U P D 2
C15B C -0.359(3) 0.0179(19) 0.4908(18) 0.049(4) Uani 0.467(6) 1 d D U P D 2
H15B H -0.4007 -0.0068 0.5449 0.059 Uiso 0.467(6) 1 calc R U P D 2
C16B C -0.312(2) -0.0529(15) 0.4324(17) 0.045(4) Uani 0.467(6) 1 d D U P D 2
H16B H -0.3245 -0.1263 0.4447 0.054 Uiso 0.467(6) 1 calc R U P D 2
O21B O -0.2783(14) -0.2731(12) 0.3974(11) 0.056(4) Uani 0.467(6) 1 d D U P D 2
N21B N -0.2183(12) -0.2558(11) 0.3221(10) 0.047(3) Uani 0.467(6) 1 d D U P D 2
N22B N -0.090(3) -0.2012(15) 0.180(3) 0.044(5) Uani 0.467(6) 1 d D U P D 2
C21B C -0.1758(13) -0.3326(11) 0.2787(11) 0.049(3) Uani 0.467(6) 1 d D U P D 2
H21B H -0.1886 -0.4030 0.3010 0.058 Uiso 0.467(6) 1 calc R U P D 2
C22B C -0.110(5) -0.3060(17) 0.198(3) 0.046(4) Uani 0.467(6) 1 d D U P D 2
C23B C -0.075(5) -0.378(2) 0.134(4) 0.052(6) Uani 0.467(6) 1 d D U P D 2
H23B H -0.0925 -0.4517 0.1439 0.062 Uiso 0.467(6) 1 calc R U P D 2
C24B C -0.015(5) -0.345(3) 0.054(4) 0.055(6) Uani 0.467(6) 1 d D U P D 2
H24B H 0.0149 -0.3941 0.0135 0.066 Uiso 0.467(6) 1 calc R U P D 2
C25B C 0.001(4) -0.239(3) 0.036(3) 0.052(6) Uani 0.533(6) 1 d D U P D 2
H25B H 0.0336 -0.2142 -0.0238 0.062 Uiso 0.467(6) 1 calc R U P D 2
C26B C -0.030(4) -0.1677(19) 0.105(3) 0.049(6) Uani 0.467(6) 1 d D U P D 2
H26B H -0.0076 -0.0939 0.0985 0.059 Uiso 0.467(6) 1 calc R U P D 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'
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'
Gd Gd -0.1653 3.9035 '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
O1B Gd1 O1W 82.8(9) 2_556 . ?
O1W Gd1 O1A 75.2(5) . . ?
O1B Gd1 O1M 79.8(12) 2_556 . ?
O1W Gd1 O1M 150.3(2) . . ?
O1A Gd1 O1M 87.1(6) . . ?
O1B Gd1 O8 123.6(16) 2_556 . ?
O1W Gd1 O8 90.2(2) . . ?
O1A Gd1 O8 123.7(8) . . ?
O1M Gd1 O8 79.9(2) . . ?
O1B Gd1 O3 89.8(17) 2_556 . ?
O1W Gd1 O3 76.5(2) . . ?
O1A Gd1 O3 87.0(8) . . ?
O1M Gd1 O3 127.0(2) . . ?
O8 Gd1 O3 142.5(2) . . ?
O1B Gd1 O6 148.0(10) 2_556 . ?
O1W Gd1 O6 126.46(18) . . ?
O1A Gd1 O6 154.4(5) . . ?
O1M Gd1 O6 77.74(18) . . ?
O8 Gd1 O6 74.13(19) . . ?
O3 Gd1 O6 85.9(2) . . ?
O1B Gd1 O2 77.9(14) 2_556 . ?
O1W Gd1 O2 123.1(2) . . ?
O1A Gd1 O2 81.6(7) . . ?
O1M Gd1 O2 76.2(2) . . ?
O8 Gd1 O2 144.1(2) . . ?
O3 Gd1 O2 50.7(2) . . ?
O6 Gd1 O2 74.9(2) . . ?
O1B Gd1 O5 155.1(12) 2_556 . ?
O1W Gd1 O5 75.76(18) . . ?
O1A Gd1 O5 147.9(6) . . ?
O1M Gd1 O5 124.95(18) . . ?
O8 Gd1 O5 69.65(19) . . ?
O3 Gd1 O5 73.1(2) . . ?
O6 Gd1 O5 50.71(18) . . ?
O2 Gd1 O5 103.3(2) . . ?
O1B Gd1 O9 73.3(16) 2_556 . ?
O1W Gd1 O9 78.30(18) . . ?
O1A Gd1 O9 73.2(8) . . ?
O1M Gd1 O9 73.81(19) . . ?
O8 Gd1 O9 50.55(17) . . ?
O3 Gd1 O9 151.16(19) . . ?
O6 Gd1 O9 120.75(18) . . ?
O2 Gd1 O9 141.4(2) . . ?
O5 Gd1 O9 113.69(19) . . ?
O1B Gd1 N3 82.8(16) 2_556 . ?
O1W Gd1 N3 99.2(2) . . ?
O1A Gd1 N3 83.2(8) . . ?
O1M Gd1 N3 102.1(3) . . ?
O8 Gd1 N3 153.13(19) . . ?
O3 Gd1 N3 24.9(2) . . ?
O6 Gd1 N3 80.1(2) . . ?
O2 Gd1 N3 25.9(2) . . ?
O5 Gd1 N3 88.3(2) . . ?
O9 Gd1 N3 156.06(18) . . ?
O1B Gd1 N5 98.1(16) 2_556 . ?
O1W Gd1 N5 86.75(19) . . ?
O1A Gd1 N5 98.5(8) . . ?
O1M Gd1 N5 72.3(2) . . ?
O8 Gd1 N5 25.52(16) . . ?
O3 Gd1 N5 160.5(2) . . ?
O6 Gd1 N5 96.40(18) . . ?
O2 Gd1 N5 148.5(2) . . ?
O5 Gd1 N5 93.28(19) . . ?
O9 Gd1 N5 25.41(15) . . ?
N3 Gd1 N5 174.0(2) . . ?
N1A Pd1 N1A 180.0 . 2_556 ?
N1A Pd1 N2A 101.6(3) . 2_556 ?
N1A Pd1 N2A 78.4(3) 2_556 2_556 ?
N1A Pd1 N2A 78.4(3) . . ?
N1A Pd1 N2A 101.6(3) 2_556 . ?
N2A Pd1 N2A 180.0 2_556 . ?
N1B Pd1 N1B 180.0 . 2_556 ?
N1B Pd1 N2B 99.6(8) . 2_556 ?
N1B Pd1 N2B 80.4(8) 2_556 2_556 ?
N1B Pd1 N2B 80.4(8) . . ?
N1B Pd1 N2B 99.6(8) 2_556 . ?
N2B Pd1 N2B 180.0 2_556 . ?
N1A O1A Gd1 145.9(13) . . ?
C1A N1A O1A 121.4(12) . . ?
C1A N1A Pd1 115.8(7) . . ?
O1A N1A Pd1 122.7(10) . . ?
C2A N2A C6A 119.9(11) . . ?
C2A N2A Pd1 115.1(8) . . ?
C6A N2A Pd1 124.9(8) . . ?
N1A C1A C2A 116.3(10) . . ?
N1A C1A H1A 121.9 . . ?
C2A C1A H1A 121.9 . . ?
N2A C2A C3A 122.3(11) . . ?
N2A C2A C1A 114.4(11) . . ?
C3A C2A C1A 123.3(13) . . ?
C4A C3A C2A 117.8(13) . . ?
C4A C3A H3A 121.1 . . ?
C2A C3A H3A 121.1 . . ?
C3A C4A C5A 120.8(13) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A C6A 119.3(11) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N2A C6A C5A 119.8(12) . . ?
N2A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
N1B O1B Gd1 133(3) . 2_556 ?
C1B N1B O1B 126(3) . . ?
C1B N1B Pd1 112.7(15) . . ?
O1B N1B Pd1 121(2) . . ?
C6B N2B C2B 125(3) . . ?
C6B N2B Pd1 127(2) . . ?
C2B N2B Pd1 107.9(18) . . ?
N2B C6B C5B 121(3) . . ?
N2B C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C6B C5B C4B 117(2) . . ?
C6B C5B H5B 121.4 . . ?
C4B C5B H5B 121.4 . . ?
C3B C4B C5B 121(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C2B C3B C4B 117(3) . . ?
C2B C3B H3B 121.4 . . ?
C4B C3B H3B 121.4 . . ?
C1B C2B N2B 120(3) . . ?
C1B C2B C3B 121(3) . . ?
N2B C2B C3B 119(3) . . ?
N1B C1B C2B 119(2) . . ?
N1B C1B H1B 120.6 . . ?
C2B C1B H1B 120.6 . . ?
O4 N3 O3 122.9(10) . . ?
O4 N3 O2 121.6(10) . . ?
O3 N3 O2 115.5(7) . . ?
O4 N3 Gd1 178.4(6) . . ?
O3 N3 Gd1 57.3(4) . . ?
O2 N3 Gd1 58.2(4) . . ?
N3 O2 Gd1 95.9(5) . . ?
N3 O3 Gd1 97.8(6) . . ?
O7 N4 O5 122.1(7) . . ?
O7 N4 O6 122.2(7) . . ?
O5 N4 O6 115.6(5) . . ?
O7 N4 Gd1 175.0(5) . . ?
O5 N4 Gd1 58.4(3) . . ?
O6 N4 Gd1 57.3(3) . . ?
N4 O5 Gd1 96.3(4) . . ?
N4 O6 Gd1 97.2(4) . . ?
O10 N5 O9 123.0(7) . . ?
O10 N5 O8 122.2(7) . . ?
O9 N5 O8 114.7(6) . . ?
O10 N5 Gd1 170.0(6) . . ?
O9 N5 Gd1 59.8(3) . . ?
O8 N5 Gd1 56.2(3) . . ?
N5 O8 Gd1 98.3(4) . . ?
N5 O9 Gd1 94.7(4) . . ?
C1MA O1M Gd1 137.2(14) . . ?
C1MB O1M Gd1 127.6(15) . . ?
C1MA O1M H1MO 109.5 . . ?
Gd1 O1M H1MO 113.3 . . ?
O1M C1MA HAM1 109.5 . . ?
O1M C1MA HAM2 109.5 . . ?
HAM1 C1MA HAM2 109.5 . . ?
O1M C1MA HAM3 109.5 . . ?
HAM1 C1MA HAM3 109.5 . . ?
HAM2 C1MA HAM3 109.5 . . ?
O1M C1MB HBM1 109.5 . . ?
O1M C1MB HBM2 109.5 . . ?
HBM1 C1MB HBM2 109.5 . . ?
O1M C1MB HBM3 109.5 . . ?
HBM1 C1MB HBM3 109.5 . . ?
HBM2 C1MB HBM3 109.5 . . ?
Gd1 O1W HWA 128(5) . . ?
Gd1 O1W HWB 123(5) . . ?
HWA O1W HWB 109(5) . . ?
N31 Pd3 N32 80.2(2) . . ?
N31 Pd3 N42 100.3(3) . . ?
N32 Pd3 N42 179.4(3) . . ?
N31 Pd3 N41 177.2(3) . . ?
N32 Pd3 N41 99.9(2) . . ?
N42 Pd3 N41 79.5(2) . . ?
O31 N31 C31 118.6(7) . . ?
O31 N31 Pd3 127.4(5) . . ?
C31 N31 Pd3 114.1(5) . . ?
C36 N32 C32 120.1(6) . . ?
C36 N32 Pd3 125.8(5) . . ?
C32 N32 Pd3 114.0(4) . . ?
N31 C31 C32 116.4(7) . . ?
N31 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
N32 C32 C33 120.6(6) . . ?
N32 C32 C31 115.2(6) . . ?
C33 C32 C31 124.2(7) . . ?
C34 C33 C32 119.0(7) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.5(7) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
N32 C36 C35 120.7(7) . . ?
N32 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O41 N41 C41 120.1(7) . . ?
O41 N41 Pd3 126.9(5) . . ?
C41 N41 Pd3 113.0(5) . . ?
C46 N42 C42 120.4(6) . . ?
C46 N42 Pd3 125.5(5) . . ?
C42 N42 Pd3 114.1(5) . . ?
N41 C41 C42 118.7(7) . . ?
N41 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
N42 C42 C43 120.1(7) . . ?
N42 C42 C41 114.7(7) . . ?
C43 C42 C41 125.2(8) . . ?
C44 C43 C42 119.1(9) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 120.1(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
N42 C46 C45 120.1(8) . . ?
N42 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
N11B Pd2 N22B 105.1(7) . . ?
N11A Pd2 N12A 84.4(5) . . ?
N11A Pd2 N22A 100.8(6) . . ?
N12A Pd2 N22A 173.8(8) . . ?
N11B Pd2 N21B 175.8(5) . . ?
N22B Pd2 N21B 78.8(7) . . ?
N11B Pd2 N12B 80.0(5) . . ?
N22B Pd2 N12B 174.4(9) . . ?
N21B Pd2 N12B 96.0(5) . . ?
N11A Pd2 N21A 176.1(5) . . ?
N12A Pd2 N21A 98.5(4) . . ?
N22A Pd2 N21A 76.5(6) . . ?
O11A N11A C11A 121.7(12) . . ?
O11A N11A Pd2 126.4(11) . . ?
C11A N11A Pd2 111.8(8) . . ?
C16A N12A C12A 119.5(12) . . ?
C16A N12A Pd2 130.1(10) . . ?
C12A N12A Pd2 110.3(9) . . ?
N11A C11A C12A 118.4(11) . . ?
N11A C11A H11A 120.8 . . ?
C12A C11A H11A 120.8 . . ?
N12A C12A C13A 121.3(13) . . ?
N12A C12A C11A 115.0(12) . . ?
C13A C12A C11A 123.7(14) . . ?
C14A C13A C12A 118.8(14) . . ?
C14A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
C13A C14A C15A 119.1(14) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A C16A 120.3(15) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
N12A C16A C15A 120.7(15) . . ?
N12A C16A H16A 119.6 . . ?
C15A C16A H16A 119.6 . . ?
O21A N21A C21A 122.2(12) . . ?
O21A N21A Pd2 123.6(10) . . ?
C21A N21A Pd2 114.2(9) . . ?
C26A N22A C22A 117.7(11) . . ?
C26A N22A Pd2 126.8(13) . . ?
C22A N22A Pd2 115.5(12) . . ?
N21A C21A C22A 118.9(13) . . ?
N21A C21A H21A 120.6 . . ?
C22A C21A H21A 120.6 . . ?
N22A C22A C23A 120.3(16) . . ?
N22A C22A C21A 114.8(15) . . ?
C23A C22A C21A 123.4(19) . . ?
C24A C23A C22A 120.7(19) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C25A C24A C23A 117.5(14) . . ?
C25A C24A H24A 121.2 . . ?
C23A C24A H24A 121.3 . . ?
C24A C25A C26A 119.5(17) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.2 . . ?
N22A C26A C25A 123.4(16) . . ?
N22A C26A H26A 118.3 . . ?
C25A C26A H26A 118.3 . . ?
O11B N11B C11B 119.7(13) . . ?
O11B N11B Pd2 124.5(11) . . ?
C11B N11B Pd2 115.4(9) . . ?
C16B N12B C12B 120.9(12) . . ?
C16B N12B Pd2 128.0(11) . . ?
C12B N12B Pd2 111.1(10) . . ?
N11B C11B C12B 118.8(13) . . ?
N11B C11B H11B 120.6 . . ?
C12B C11B H11B 120.6 . . ?
N12B C12B C13B 119.7(13) . . ?
N12B C12B C11B 114.4(13) . . ?
C13B C12B C11B 125.9(15) . . ?
C14B C13B C12B 120.0(15) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.3(14) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.7(15) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
N12B C16B C15B 120.3(15) . . ?
N12B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
O21B N21B C21B 121.3(14) . . ?
O21B N21B Pd2 126.6(11) . . ?
C21B N21B Pd2 112.0(9) . . ?
C26B N22B C22B 119.7(13) . . ?
C26B N22B Pd2 123.5(16) . . ?
C22B N22B Pd2 116.5(14) . . ?
N21B C21B C22B 117.3(14) . . ?
N21B C21B H21B 121.3 . . ?
C22B C21B H21B 121.3 . . ?
N22B C22B C23B 120.0(17) . . ?
N22B C22B C21B 115.0(16) . . ?
C23B C22B C21B 125(2) . . ?
C24B C23B C22B 121(2) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B C23B 118.4(16) . . ?
C25B C24B H24B 120.8 . . ?
C23B C24B H24B 120.8 . . ?
C24B C25B C26B 119.2(19) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
N22B C26B C25B 121.2(19) . . ?
N22B C26B H26B 119.4 . . ?
C25B C26B H26B 119.4 . . ?
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
Gd1 O1B 2.28(4) 2_556 ?
Gd1 O1W 2.324(5) . ?
Gd1 O1A 2.33(2) . ?
Gd1 O1M 2.363(5) . ?
Gd1 O8 2.452(5) . ?
Gd1 O3 2.473(6) . ?
Gd1 O6 2.481(5) . ?
Gd1 O2 2.488(6) . ?
Gd1 O5 2.505(5) . ?
Gd1 O9 2.535(5) . ?
Gd1 N3 2.912(8) . ?
Gd1 N5 2.921(6) . ?
Pd1 N1A 2.023(8) . ?
Pd1 N1A 2.023(8) 2_556 ?
Pd1 N2A 2.040(9) 2_556 ?
Pd1 N2A 2.040(9) . ?
Pd1 N1B 2.043(17) . ?
Pd1 N1B 2.043(17) 2_556 ?
Pd1 N2B 2.08(2) 2_556 ?
Pd1 N2B 2.08(2) . ?
O1A N1A 1.34(2) . ?
N1A C1A 1.302(14) . ?
N2A C2A 1.332(15) . ?
N2A C6A 1.368(13) . ?
C1A C2A 1.441(14) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.399(18) . ?
C3A C4A 1.362(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(15) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.45(4) . ?
O1B Gd1 2.28(4) 2_556 ?
N1B C1B 1.30(3) . ?
N2B C6B 1.26(3) . ?
N2B C2B 1.38(3) . ?
C6B C5B 1.42(4) . ?
C6B H6B 0.9500 . ?
C5B C4B 1.42(4) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.41(4) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.40(4) . ?
C3B H3B 0.9500 . ?
C2B C1B 1.34(3) . ?
C1B H1B 0.9500 . ?
N3 O4 1.223(9) . ?
N3 O3 1.237(10) . ?
N3 O2 1.277(10) . ?
N4 O7 1.213(7) . ?
N4 O5 1.257(8) . ?
N4 O6 1.266(8) . ?
N5 O10 1.210(8) . ?
N5 O9 1.258(7) . ?
N5 O8 1.272(8) . ?
O1M C1MA 1.47(3) . ?
O1M C1MB 1.46(4) . ?
O1M H1MO 0.8400 . ?
C1MA HAM1 0.9800 . ?
C1MA HAM2 0.9800 . ?
C1MA HAM3 0.9800 . ?
C1MB HBM1 0.9800 . ?
C1MB HBM2 0.9800 . ?
C1MB HBM3 0.9800 . ?
O1W HWA 0.82(2) . ?
O1W HWB 0.82(2) . ?
Pd3 N31 2.020(7) . ?
Pd3 N32 2.025(5) . ?
Pd3 N42 2.032(6) . ?
Pd3 N41 2.051(6) . ?
O31 N31 1.252(7) . ?
N31 C31 1.341(9) . ?
N32 C36 1.337(8) . ?
N32 C32 1.354(8) . ?
C31 C32 1.433(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(9) . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.359(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.275(7) . ?
N41 C41 1.322(9) . ?
N42 C46 1.343(9) . ?
N42 C42 1.364(9) . ?
C41 C42 1.408(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(10) . ?
C43 C44 1.367(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.359(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.937(10) . ?
Pd2 N11B 1.961(11) . ?
Pd2 N22B 1.972(15) . ?
Pd2 N12A 2.003(12) . ?
Pd2 N22A 2.095(13) . ?
Pd2 N21B 2.113(14) . ?
Pd2 N12B 2.126(13) . ?
Pd2 N21A 2.131(11) . ?
O11A N11A 1.280(13) . ?
N11A C11A 1.321(14) . ?
N12A C16A 1.326(14) . ?
N12A C12A 1.353(14) . ?
C11A C12A 1.447(15) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(16) . ?
C13A C14A 1.369(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(16) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.300(14) . ?
N21A C21A 1.310(13) . ?
N22A C26A 1.342(16) . ?
N22A C22A 1.363(16) . ?
C21A C22A 1.407(17) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.387(18) . ?
C23A C24A 1.381(19) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.372(19) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(17) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.275(16) . ?
N11B C11B 1.320(14) . ?
N12B C16B 1.335(14) . ?
N12B C12B 1.354(15) . ?
C11B C12B 1.433(15) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.392(16) . ?
C13B C14B 1.369(17) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.369(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(17) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.296(13) . ?
N21B C21B 1.319(14) . ?
N22B C26B 1.343(17) . ?
N22B C22B 1.357(17) . ?
C21B C22B 1.415(18) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.377(18) . ?
C23B C24B 1.38(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.38(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.382(18) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A O2 0.95 2.43 3.200(12) 138.2 .
C6A H6A O1A 0.95 2.10 2.90(3) 141.3 2_556
C6A H6A O1W 0.95 2.65 3.405(14) 136.7 2_556
C6B H6B O1B 0.95 2.01 2.85(6) 145.7 2_556
C3B H3B O31 0.95 2.67 3.25(3) 119.8 2_456
C1B H1B O9 0.95 2.41 3.02(3) 121.2 2_556
C1B H1B O1W 0.95 2.43 3.04(3) 121.8 2_556
C33 H33 O10 0.95 2.58 3.376(11) 141.1 1_455
C35 H35 O7 0.95 2.52 3.226(9) 131.4 2_565
C36 H36 O41 0.95 2.16 2.958(9) 141.4 .
C41 H41 O5 0.95 2.36 3.293(10) 169.0 2
C45 H45 O8 0.95 2.56 3.197(9) 124.7 1_445
C46 H46 O31 0.95 2.16 2.960(10) 140.7 .
C11A H11A O9 0.95 2.38 3.182(13) 141.6 2_556
C15A H15A O4 0.95 2.58 3.41(2) 146.3 .
C16A H16A O21A 0.95 2.17 2.96(3) 139.8 .
C23A H23A O21A 0.95 2.63 3.39(4) 137.9 2
C26A H26A O11A 0.95 2.20 2.98(2) 138.5 .
C11B H11B O3 0.95 2.48 3.309(16) 146.4 .
C16B H16B O21B 0.95 2.13 2.94(2) 141.5 .
C21B H21B O4 0.95 2.49 3.339(16) 148.7 1_545
C26B H26B O11B 0.95 2.19 2.97(3) 138.8 .
O1M H1MO O21B 0.84 1.68 2.498(15) 162.8 2_556
O1M H1MO N21B 0.84 2.59 3.410(14) 167.4 2_556
O1W HWA O41 0.82(2) 1.78(2) 2.594(8) 172(8) 2
O1W HWB O21A 0.82(2) 1.82(4) 2.62(3) 167(7) .
O1W HWB N21A 0.82(2) 2.64(4) 3.384(12) 153(7) .
O1W HWB O11B 0.82(2) 1.95(4) 2.76(3) 168(8) .
