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#$Date: 2025-04-05 06:25:16 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717570.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_7717570
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 Er2 N26 O32 Pd5'
_chemical_formula_weight         2549.89
_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                91.6760(10)
_cell_angle_beta                 96.3380(10)
_cell_angle_gamma                98.8230(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1819(6)
_cell_length_b                   12.7650(5)
_cell_length_c                   13.0467(6)
_cell_measurement_reflns_used    30002
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.12
_cell_volume                     1990.32(16)
_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'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36544
_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         26.999
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    3.291
_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    2.127
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     2070
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+4.0253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6793
_reflns_number_total             8656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02691h2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7717566--7717570.cif.'
_cod_database_code               7717570
_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   0.353
_shelx_estimated_absorpt_t_max   0.779
_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
Er1 Er 0.16912(2) 0.33027(2) 0.30368(2) 0.03518(8) Uani 1 1 d . U . . .
Pd1 Pd 0.0000 0.0000 0.5000 0.02676(13) Uani 1 2 d S U P . .
O1A O 0.097(2) 0.1931(13) 0.396(2) 0.049(4) Uani 0.634(7) 1 d D U P A 1
N1A N 0.0320(6) 0.1551(6) 0.4633(6) 0.0370(18) Uani 0.634(7) 1 d D U P A 1
N2A N -0.0877(7) 0.0684(6) 0.6014(6) 0.0304(17) Uani 0.634(7) 1 d D U P A 1
C1A C -0.0128(9) 0.2217(7) 0.5191(7) 0.036(2) Uani 0.634(7) 1 d D U P A 1
H1A H -0.0016 0.2960 0.5096 0.044 Uiso 0.634(7) 1 calc R U P A 1
C2A C -0.0799(7) 0.1746(8) 0.5956(7) 0.0330(19) Uani 0.634(7) 1 d D U P A 1
C3A C -0.1362(9) 0.2339(8) 0.6577(9) 0.039(2) Uani 0.634(7) 1 d D U P A 1
H3A H -0.1279 0.3089 0.6548 0.047 Uiso 0.634(7) 1 calc R U P A 1
C4A C -0.2042(10) 0.1804(9) 0.7236(10) 0.043(3) Uani 0.634(7) 1 d D U P A 1
H4A H -0.2477 0.2180 0.7633 0.052 Uiso 0.634(7) 1 calc R U P A 1
C5A C -0.2090(8) 0.0726(8) 0.7317(7) 0.041(2) Uani 0.634(7) 1 d D U P A 1
H5A H -0.2519 0.0362 0.7800 0.050 Uiso 0.634(7) 1 calc R U P A 1
C6A C -0.1505(8) 0.0174(8) 0.6684(7) 0.035(2) Uani 0.634(7) 1 d D U P A 1
H6A H -0.1550 -0.0573 0.6726 0.043 Uiso 0.634(7) 1 calc R U P A 1
O1B O -0.084(4) -0.1898(17) 0.613(3) 0.032(5) Uani 0.366(7) 1 d D U P A 2
N1B N -0.0870(9) -0.0903(8) 0.5982(9) 0.028(3) Uani 0.366(7) 1 d D U P A 2
N2B N -0.0653(10) 0.1148(9) 0.5749(9) 0.024(3) Uani 0.366(7) 1 d D U P A 2
C1B C -0.1453(12) -0.0389(10) 0.6558(11) 0.030(3) Uiso 0.366(7) 1 d D U P A 2
H1B H -0.1924 -0.0738 0.7018 0.036 Uiso 0.366(7) 1 calc R U P A 2
C2B C -0.1327(12) 0.0739(10) 0.6443(10) 0.026(3) Uani 0.366(7) 1 d D U P A 2
C3B C -0.1863(16) 0.1401(12) 0.7031(15) 0.034(3) Uani 0.366(7) 1 d D U P A 2
H3B H -0.2324 0.1112 0.7527 0.041 Uiso 0.366(7) 1 calc R U P A 2
C4B C -0.1712(14) 0.2477(12) 0.6879(14) 0.032(3) Uani 0.366(7) 1 d D U P A 2
H4B H -0.2087 0.2933 0.7255 0.038 Uiso 0.366(7) 1 calc R U P A 2
C5B C -0.1010(13) 0.2885(11) 0.6177(12) 0.038(3) Uani 0.366(7) 1 d D U P A 2
H5B H -0.0892 0.3625 0.6068 0.046 Uiso 0.366(7) 1 calc R U P A 2
C6B C -0.0477(13) 0.2193(10) 0.5627(11) 0.026(3) Uani 0.366(7) 1 d D U P A 2
H6B H 0.0021 0.2474 0.5156 0.031 Uiso 0.366(7) 1 calc R U P A 2
N3 N -0.0488(6) 0.3888(5) 0.2980(6) 0.0643(16) Uani 1 1 d . U . . .
O2 O 0.0239(5) 0.4096(4) 0.3761(5) 0.0696(14) Uani 1 1 d . U . . .
O3 O -0.0174(4) 0.3418(4) 0.2234(4) 0.0638(13) Uani 1 1 d . U . . .
O4 O -0.1422(5) 0.4125(5) 0.2941(6) 0.093(2) Uani 1 1 d . U . . .
N4 N 0.2130(4) 0.5097(4) 0.1786(4) 0.0446(12) Uani 1 1 d . U . . .
O5 O 0.1887(4) 0.4178(4) 0.1391(3) 0.0537(11) Uani 1 1 d . U . . .
O6 O 0.2094(4) 0.5187(3) 0.2751(3) 0.0522(11) Uani 1 1 d . U . . .
O7 O 0.2395(4) 0.5866(4) 0.1276(4) 0.0612(14) Uani 1 1 d . U . . .
N5 N 0.3965(5) 0.2923(4) 0.3286(4) 0.0448(12) Uani 1 1 d . U . . .
O8 O 0.3621(4) 0.3636(4) 0.2728(4) 0.0545(12) Uani 1 1 d . U . . .
O9 O 0.3207(4) 0.2259(3) 0.3589(4) 0.0473(10) Uani 1 1 d . U . . .
O10 O 0.4956(4) 0.2889(4) 0.3495(5) 0.0695(15) Uani 1 1 d . U . . .
O1M O 0.2509(5) 0.3996(3) 0.4654(3) 0.0549(12) Uani 1 1 d . U . . .
H1MO H 0.2491 0.3579 0.5141 0.066 Uiso 1 1 calc R U . . .
C1M C 0.2895(10) 0.5059(6) 0.5060(7) 0.099(4) Uani 1 1 d . U . . .
H1MA H 0.3502 0.5388 0.4683 0.119 Uiso 1 1 calc R U . . .
H1MB H 0.3171 0.5047 0.5793 0.119 Uiso 1 1 calc R U . . .
H1MC H 0.2278 0.5471 0.4981 0.119 Uiso 1 1 calc R U . . .
O1W O 0.1361(4) 0.1966(3) 0.1809(3) 0.0410(10) Uani 1 1 d . U . . .
HWA H 0.179(6) 0.169(5) 0.147(5) 0.049 Uiso 1 1 d . U . . .
HWB H 0.073(6) 0.168(5) 0.166(5) 0.049 Uiso 1 1 d . U . . .
Pd3 Pd -0.40222(4) -0.10876(3) 0.10987(3) 0.03373(11) Uani 1 1 d . U . . .
O31 O -0.5451(4) -0.1035(4) 0.2780(4) 0.0599(13) Uani 1 1 d D U . . .
N31 N -0.4920(4) -0.0513(4) 0.2136(4) 0.0481(12) Uani 1 1 d D U . . .
N32 N -0.3776(4) 0.0472(4) 0.0785(4) 0.0381(11) Uani 1 1 d D U . . .
C31 C -0.4957(5) 0.0523(5) 0.2087(5) 0.0473(14) Uani 1 1 d D U . . .
H31 H -0.5393 0.0872 0.2507 0.057 Uiso 1 1 calc R U . . .
C32 C -0.4302(5) 0.1086(4) 0.1362(4) 0.0394(13) Uani 1 1 d D U . . .
C33 C -0.4203(6) 0.2164(5) 0.1248(5) 0.0504(15) Uani 1 1 d D U . . .
H33 H -0.4591 0.2585 0.1650 0.060 Uiso 1 1 calc R U . . .
C34 C -0.3537(6) 0.2626(5) 0.0545(5) 0.0538(17) Uani 1 1 d D U . . .
H34 H -0.3450 0.3371 0.0469 0.065 Uiso 1 1 calc R U . . .
C35 C -0.3000(6) 0.2009(5) -0.0045(5) 0.0509(16) Uani 1 1 d D U . . .
H35 H -0.2546 0.2318 -0.0538 0.061 Uiso 1 1 calc R U . . .
C36 C -0.3133(5) 0.0912(5) 0.0092(5) 0.0437(14) Uani 1 1 d D U . . .
H36 H -0.2763 0.0476 -0.0312 0.052 Uiso 1 1 calc R U . . .
O41 O -0.2679(4) -0.1152(4) -0.0687(4) 0.0622(13) Uani 1 1 d D U . . .
N41 N -0.3178(5) -0.1688(4) -0.0001(4) 0.0481(12) Uani 1 1 d D U . . .
N42 N -0.4263(4) -0.2655(4) 0.1404(4) 0.0394(11) Uani 1 1 d D U . . .
C41 C -0.3214(6) -0.2719(5) 0.0019(5) 0.0527(16) Uani 1 1 d D U . . .
H41 H -0.2868 -0.3090 -0.0465 0.063 Uiso 1 1 calc R U . . .
C42 C -0.3785(5) -0.3261(5) 0.0783(5) 0.0464(14) Uani 1 1 d D U . . .
C43 C -0.3864(7) -0.4354(5) 0.0908(6) 0.064(2) Uani 1 1 d D U . . .
H43 H -0.3539 -0.4785 0.0458 0.077 Uiso 1 1 calc R U . . .
C44 C -0.4424(7) -0.4797(6) 0.1702(7) 0.073(2) Uani 1 1 d D U . . .
H44 H -0.4468 -0.5533 0.1816 0.088 Uiso 1 1 calc R U . . .
C45 C -0.4913(6) -0.4159(5) 0.2318(6) 0.0607(19) Uani 1 1 d D U . . .
H45 H -0.5314 -0.4456 0.2853 0.073 Uiso 1 1 calc R U . . .
C46 C -0.4823(5) -0.3077(5) 0.2159(5) 0.0503(16) Uani 1 1 d D U . . .
H46 H -0.5160 -0.2636 0.2588 0.060 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16802(4) -0.10600(4) 0.26156(4) 0.03919(12) Uani 1 1 d . U . . .
O11A O -0.2443(11) -0.2965(8) 0.3661(10) 0.058(3) Uani 0.561(6) 1 d D U P B 1
N11A N -0.2442(8) -0.1954(7) 0.3587(7) 0.046(2) Uani 0.561(6) 1 d D U P B 1
N12A N -0.2294(8) 0.0099(8) 0.3321(7) 0.041(2) Uani 0.561(6) 1 d D U P B 1
C11A C -0.2994(10) -0.1434(8) 0.4185(9) 0.050(3) Uani 0.561(6) 1 d D U P B 1
H11A H -0.3424 -0.1785 0.4676 0.060 Uiso 0.561(6) 1 calc R U P B 1
C12A C -0.2919(15) -0.0292(10) 0.4064(13) 0.043(3) Uani 0.561(6) 1 d D U P B 1
C13A C -0.344(2) 0.0359(13) 0.4670(19) 0.049(4) Uani 0.561(6) 1 d D U P B 1
H13A H -0.3846 0.0082 0.5207 0.059 Uiso 0.561(6) 1 calc R U P B 1
C14A C -0.333(3) 0.1430(14) 0.446(2) 0.051(4) Uani 0.561(6) 1 d D U P B 1
H14A H -0.3692 0.1892 0.4840 0.061 Uiso 0.561(6) 1 calc R U P B 1
C15A C -0.271(2) 0.1821(13) 0.3703(18) 0.046(4) Uani 0.561(6) 1 d D U P B 1
H15A H -0.2628 0.2553 0.3561 0.055 Uiso 0.561(6) 1 calc R U P B 1
C16A C -0.2188(17) 0.1128(11) 0.3146(14) 0.043(3) Uani 0.561(6) 1 d D U P B 1
H16A H -0.1747 0.1398 0.2627 0.051 Uiso 0.561(6) 1 calc R U P B 1
O21A O -0.0712(19) 0.0895(10) 0.1543(18) 0.050(3) Uani 0.561(6) 1 d D U P B 1
N21A N -0.0760(7) -0.0135(8) 0.1586(7) 0.040(2) Uani 0.561(6) 1 d D U P B 1
N22A N -0.102(3) -0.2184(12) 0.178(3) 0.039(3) Uani 0.561(6) 1 d D U P B 1
C21A C -0.0259(10) -0.0666(8) 0.0971(9) 0.047(3) Uani 0.561(6) 1 d D U P B 1
H21A H 0.0207 -0.0316 0.0507 0.056 Uiso 0.561(6) 1 calc R U P B 1
C22A C -0.043(3) -0.1797(13) 0.101(2) 0.040(4) Uani 0.561(6) 1 d D U P B 1
C23A C 0.0172(18) -0.2434(17) 0.0477(15) 0.040(3) Uani 0.561(6) 1 d D U P B 1
H23A H 0.0678 -0.2130 0.0024 0.048 Uiso 0.561(6) 1 calc R U P B 1
C24A C 0.002(2) -0.3518(18) 0.0616(19) 0.047(5) Uani 0.561(6) 1 d D U P B 1
H24A H 0.0337 -0.3978 0.0189 0.057 Uiso 0.561(6) 1 calc R U P B 1
C25A C -0.059(2) -0.3915(17) 0.137(2) 0.051(5) Uani 0.561(6) 1 d D U P B 1
H25A H -0.0648 -0.4643 0.1524 0.061 Uiso 0.561(6) 1 calc R U P B 1
C26A C -0.113(4) -0.3233(14) 0.191(3) 0.047(4) Uani 0.561(6) 1 d D U P B 1
H26A H -0.1592 -0.3522 0.2408 0.057 Uiso 0.561(6) 1 calc R U P B 1
O11B O -0.057(2) 0.0577(12) 0.143(2) 0.039(4) Uani 0.439(6) 1 d D U P B 2
N11B N -0.1243(8) 0.0365(8) 0.2127(8) 0.035(2) Uani 0.439(6) 1 d D U P B 2
N12B N -0.2511(12) -0.0175(9) 0.3579(10) 0.031(3) Uiso 0.439(6) 1 d D U P B 2
C11B C -0.1649(11) 0.1152(9) 0.2548(9) 0.038(3) Uani 0.439(6) 1 d D U P B 2
H11B H -0.1504 0.1856 0.2325 0.045 Uiso 0.439(6) 1 calc R U P B 2
C12B C -0.233(2) 0.0877(13) 0.3378(17) 0.038(4) Uani 0.439(6) 1 d D U P B 2
C13B C -0.284(3) 0.1590(15) 0.391(2) 0.047(5) Uani 0.439(6) 1 d D U P B 2
H13B H -0.2734 0.2318 0.3756 0.056 Uiso 0.439(6) 1 calc R U P B 2
C14B C -0.350(3) 0.1242(18) 0.466(3) 0.043(4) Uani 0.439(6) 1 d D U P B 2
H14B H -0.3838 0.1729 0.5040 0.052 Uiso 0.439(6) 1 calc R U P B 2
C15B C -0.366(3) 0.0187(17) 0.487(2) 0.047(5) Uani 0.439(6) 1 d D U P B 2
H15B H -0.4107 -0.0066 0.5386 0.056 Uiso 0.439(6) 1 calc R U P B 2
C16B C -0.3149(19) -0.0516(14) 0.4309(17) 0.042(4) Uani 0.439(6) 1 d D U P B 2
H16B H -0.3259 -0.1248 0.4451 0.051 Uiso 0.439(6) 1 calc R U P B 2
O21B O -0.2818(12) -0.2705(11) 0.3975(11) 0.048(3) Uani 0.439(6) 1 d D U P B 2
N21B N -0.2202(10) -0.2539(10) 0.3227(9) 0.039(3) Uani 0.439(6) 1 d D U P B 2
N22B N -0.093(4) -0.1984(14) 0.180(3) 0.040(5) Uani 0.439(6) 1 d D U P B 2
C21B C -0.1803(11) -0.3303(10) 0.2794(10) 0.042(3) Uani 0.439(6) 1 d D U P B 2
H21B H -0.1938 -0.4010 0.3013 0.051 Uiso 0.439(6) 1 calc R U P B 2
C22B C -0.115(4) -0.3026(16) 0.197(3) 0.041(4) Uani 0.439(6) 1 d D U P B 2
C23B C -0.082(3) -0.3780(19) 0.132(2) 0.042(5) Uani 0.439(6) 1 d D U P B 2
H23B H -0.0998 -0.4516 0.1425 0.051 Uiso 0.439(6) 1 calc R U P B 2
C24B C -0.021(3) -0.343(2) 0.051(2) 0.045(5) Uani 0.439(6) 1 d D U P B 2
H24B H 0.0076 -0.3925 0.0100 0.054 Uiso 0.439(6) 1 calc R U P B 2
C25B C -0.004(2) -0.238(2) 0.033(2) 0.040(3) Uani 0.439(6) 1 d D U P B 2
H25B H 0.0237 -0.2136 -0.0291 0.048 Uiso 0.439(6) 1 calc R U P B 2
C26B C -0.029(4) -0.1660(18) 0.106(3) 0.043(5) Uani 0.439(6) 1 d D U P B 2
H26B H 0.0000 -0.0927 0.1033 0.051 Uiso 0.439(6) 1 calc R U P B 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'
Er Er -0.2586 4.9576 '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
O1W Er1 O1A 79.4(7) . . ?
O1W Er1 O1B 76.7(10) . 2_556 ?
O1W Er1 O1M 150.19(17) . . ?
O1A Er1 O1M 82.9(9) . . ?
O1B Er1 O1M 87.0(13) 2_556 . ?
O1W Er1 O8 89.86(17) . . ?
O1A Er1 O8 123.2(7) . . ?
O1B Er1 O8 126.7(9) 2_556 . ?
O1M Er1 O8 80.04(18) . . ?
O1W Er1 O3 76.69(18) . . ?
O1A Er1 O3 89.7(8) . . ?
O1B Er1 O3 85.3(12) 2_556 . ?
O1M Er1 O3 127.17(19) . . ?
O8 Er1 O3 141.77(18) . . ?
O1W Er1 O6 126.41(15) . . ?
O1A Er1 O6 151.2(5) . . ?
O1B Er1 O6 151.8(6) 2_556 . ?
O1M Er1 O6 77.86(15) . . ?
O8 Er1 O6 74.31(16) . . ?
O3 Er1 O6 85.17(17) . . ?
O1W Er1 O2 124.36(19) . . ?
O1A Er1 O2 80.4(5) . . ?
O1B Er1 O2 79.1(6) 2_556 . ?
O1M Er1 O2 75.3(2) . . ?
O8 Er1 O2 143.21(19) . . ?
O3 Er1 O2 51.9(2) . . ?
O6 Er1 O2 74.13(18) . . ?
O1W Er1 O5 74.83(16) . . ?
O1A Er1 O5 151.4(9) . . ?
O1B Er1 O5 147.2(13) 2_556 . ?
O1M Er1 O5 125.71(15) . . ?
O8 Er1 O5 69.37(16) . . ?
O3 Er1 O5 72.58(18) . . ?
O6 Er1 O5 51.61(15) . . ?
O2 Er1 O5 104.12(18) . . ?
O1W Er1 O9 78.69(16) . . ?
O1A Er1 O9 71.5(7) . . ?
O1B Er1 O9 74.9(9) 2_556 . ?
O1M Er1 O9 73.02(16) . . ?
O8 Er1 O9 51.74(14) . . ?
O3 Er1 O9 151.36(16) . . ?
O6 Er1 O9 121.63(15) . . ?
O2 Er1 O9 139.63(18) . . ?
O5 Er1 O9 114.50(16) . . ?
O1W Er1 N3 100.5(2) . . ?
O1A Er1 N3 84.3(6) . . ?
O1B Er1 N3 81.1(9) 2_556 . ?
O1M Er1 N3 101.4(2) . . ?
O8 Er1 N3 152.11(16) . . ?
O3 Er1 N3 25.79(19) . . ?
O6 Er1 N3 78.76(17) . . ?
O2 Er1 N3 26.14(19) . . ?
O5 Er1 N3 88.28(18) . . ?
O9 Er1 N3 155.62(16) . . ?
O1W Er1 N4 100.46(16) . . ?
O1A Er1 N4 168.1(7) . . ?
O1B Er1 N4 164.1(11) 2_556 . ?
O1M Er1 N4 101.72(16) . . ?
O8 Er1 N4 68.56(15) . . ?
O3 Er1 N4 78.81(17) . . ?
O6 Er1 N4 26.02(15) . . ?
O2 Er1 N4 90.14(17) . . ?
O5 Er1 N4 25.63(15) . . ?
O9 Er1 N4 120.23(15) . . ?
N3 Er1 N4 84.03(16) . . ?
N1B Pd1 N1B 180.0 2_556 . ?
N1A Pd1 N1A 180.0 . 2_556 ?
N1B Pd1 N2B 80.1(4) 2_556 2_556 ?
N1B Pd1 N2B 99.9(4) . 2_556 ?
N1B Pd1 N2B 99.9(4) 2_556 . ?
N1B Pd1 N2B 80.1(4) . . ?
N2B Pd1 N2B 180.0(6) 2_556 . ?
N1A Pd1 N2A 100.7(3) . 2_556 ?
N1A Pd1 N2A 79.3(3) 2_556 2_556 ?
N1A Pd1 N2A 79.3(3) . . ?
N1A Pd1 N2A 100.7(3) 2_556 . ?
N2A Pd1 N2A 180.0 2_556 . ?
N1A O1A Er1 150.6(12) . . ?
O1A N1A C1A 118.7(10) . . ?
O1A N1A Pd1 125.9(9) . . ?
C1A N1A Pd1 115.2(6) . . ?
C6A N2A C2A 120.0(8) . . ?
C6A N2A Pd1 126.1(6) . . ?
C2A N2A Pd1 113.9(6) . . ?
N1A C1A C2A 115.8(8) . . ?
N1A C1A H1A 122.1 . . ?
C2A C1A H1A 122.1 . . ?
N2A C2A C3A 121.6(8) . . ?
N2A C2A C1A 115.7(8) . . ?
C3A C2A C1A 122.6(9) . . ?
C4A C3A C2A 118.1(9) . . ?
C4A C3A H3A 120.9 . . ?
C2A C3A H3A 120.9 . . ?
C5A C4A C3A 119.9(9) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.5(9) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
N2A C6A C5A 120.7(9) . . ?
N2A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
N1B O1B Er1 141.5(16) . 2_556 ?
O1B N1B C1B 118.6(14) . . ?
O1B N1B Pd1 126.1(13) . . ?
C1B N1B Pd1 115.1(8) . . ?
C6B N2B C2B 120.0(12) . . ?
C6B N2B Pd1 127.9(10) . . ?
C2B N2B Pd1 112.1(8) . . ?
N1B C1B C2B 115.4(12) . . ?
N1B C1B H1B 122.3 . . ?
C2B C1B H1B 122.3 . . ?
N2B C2B C3B 120.7(11) . . ?
N2B C2B C1B 117.2(11) . . ?
C3B C2B C1B 122.1(12) . . ?
C4B C3B C2B 119.3(13) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 119.4(13) . . ?
C3B C4B H4B 120.3 . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B C6B 119.0(12) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
N2B C6B C5B 121.5(13) . . ?
N2B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
O4 N3 O3 121.7(8) . . ?
O4 N3 O2 123.4(8) . . ?
O3 N3 O2 114.9(6) . . ?
O4 N3 Er1 178.9(7) . . ?
O3 N3 Er1 57.2(3) . . ?
O2 N3 Er1 57.7(3) . . ?
N3 O2 Er1 96.2(4) . . ?
N3 O3 Er1 97.0(5) . . ?
O7 N4 O5 122.2(6) . . ?
O7 N4 O6 121.9(6) . . ?
O5 N4 O6 115.9(5) . . ?
O7 N4 Er1 175.5(4) . . ?
O5 N4 Er1 58.8(3) . . ?
O6 N4 Er1 57.2(3) . . ?
N4 O5 Er1 95.5(3) . . ?
N4 O6 Er1 96.8(3) . . ?
O10 N5 O9 123.1(5) . . ?
O10 N5 O8 121.7(6) . . ?
O9 N5 O8 115.2(5) . . ?
O10 N5 Er1 170.3(5) . . ?
O9 N5 Er1 60.1(3) . . ?
O8 N5 Er1 56.1(3) . . ?
N5 O8 Er1 97.8(3) . . ?
N5 O9 Er1 93.9(3) . . ?
C1M O1M Er1 132.6(4) . . ?
C1M O1M H1MO 109.5 . . ?
Er1 O1M H1MO 117.0 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
Er1 O1W HWA 132(5) . . ?
Er1 O1W HWB 118(5) . . ?
HWA O1W HWB 111(7) . . ?
N31 Pd3 N32 80.0(2) . . ?
N31 Pd3 N42 100.5(2) . . ?
N32 Pd3 N42 179.6(2) . . ?
N31 Pd3 N41 177.3(2) . . ?
N32 Pd3 N41 100.3(2) . . ?
N42 Pd3 N41 79.3(2) . . ?
O31 N31 C31 119.0(6) . . ?
O31 N31 Pd3 126.8(4) . . ?
C31 N31 Pd3 114.3(4) . . ?
C36 N32 C32 119.9(5) . . ?
C36 N32 Pd3 125.6(4) . . ?
C32 N32 Pd3 114.5(4) . . ?
N31 C31 C32 116.5(6) . . ?
N31 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
N32 C32 C33 121.2(6) . . ?
N32 C32 C31 114.7(5) . . ?
C33 C32 C31 124.1(6) . . ?
C32 C33 C34 119.3(6) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N32 C36 C35 120.8(6) . . ?
N32 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O41 N41 C41 120.6(6) . . ?
O41 N41 Pd3 126.0(4) . . ?
C41 N41 Pd3 113.3(5) . . ?
C46 N42 C42 121.0(5) . . ?
C46 N42 Pd3 125.0(5) . . ?
C42 N42 Pd3 114.0(4) . . ?
N41 C41 C42 117.8(6) . . ?
N41 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
N42 C42 C43 120.7(6) . . ?
N42 C42 C41 115.5(6) . . ?
C43 C42 C41 123.8(7) . . ?
C44 C43 C42 118.8(7) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 119.2(7) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.0(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N42 C46 C45 120.3(7) . . ?
N42 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
N22B Pd2 N11B 104.7(6) . . ?
N11A Pd2 N12A 83.7(4) . . ?
N11A Pd2 N22A 100.9(5) . . ?
N12A Pd2 N22A 175.1(7) . . ?
N22B Pd2 N12B 175.1(8) . . ?
N11B Pd2 N12B 80.0(4) . . ?
N22B Pd2 N21B 79.4(6) . . ?
N11B Pd2 N21B 175.8(4) . . ?
N12B Pd2 N21B 95.8(4) . . ?
N11A Pd2 N21A 176.3(4) . . ?
N12A Pd2 N21A 98.8(4) . . ?
N22A Pd2 N21A 76.7(5) . . ?
O11A N11A C11A 121.1(10) . . ?
O11A N11A Pd2 125.7(10) . . ?
C11A N11A Pd2 113.2(7) . . ?
C16A N12A C12A 119.4(10) . . ?
C16A N12A Pd2 129.7(9) . . ?
C12A N12A Pd2 110.9(8) . . ?
N11A C11A C12A 117.1(10) . . ?
N11A C11A H11A 121.4 . . ?
C12A C11A H11A 121.4 . . ?
N12A C12A C13A 122.0(10) . . ?
N12A C12A C11A 115.1(11) . . ?
C13A C12A C11A 122.9(12) . . ?
C14A C13A C12A 117.5(12) . . ?
C14A C13A H13A 121.3 . . ?
C12A C13A H13A 121.3 . . ?
C15A C14A C13A 120.5(12) . . ?
C15A C14A H14A 119.8 . . ?
C13A C14A H14A 119.8 . . ?
C14A C15A C16A 118.9(12) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
N12A C16A C15A 121.8(12) . . ?
N12A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C21A N21A O21A 121.5(10) . . ?
C21A N21A Pd2 115.0(7) . . ?
O21A N21A Pd2 123.4(9) . . ?
C26A N22A C22A 117.8(11) . . ?
C26A N22A Pd2 127.0(11) . . ?
C22A N22A Pd2 115.3(11) . . ?
N21A C21A C22A 117.8(11) . . ?
N21A C21A H21A 121.1 . . ?
C22A C21A H21A 121.1 . . ?
N22A C22A C23A 121.2(14) . . ?
N22A C22A C21A 114.9(13) . . ?
C23A C22A C21A 122.3(16) . . ?
C24A C23A C22A 119.1(15) . . ?
C24A C23A H23A 120.5 . . ?
C22A C23A H23A 120.5 . . ?
C25A C24A C23A 119.2(13) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 118.6(15) . . ?
C24A C25A H25A 120.7 . . ?
C26A C25A H25A 120.7 . . ?
N22A C26A C25A 123.3(15) . . ?
N22A C26A H26A 118.4 . . ?
C25A C26A H26A 118.4 . . ?
O11B N11B C11B 118.5(11) . . ?
O11B N11B Pd2 124.0(10) . . ?
C11B N11B Pd2 117.5(7) . . ?
C16B N12B C12B 120.1(11) . . ?
C16B N12B Pd2 128.7(10) . . ?
C12B N12B Pd2 111.2(9) . . ?
N11B C11B C12B 116.0(11) . . ?
N11B C11B H11B 122.0 . . ?
C12B C11B H11B 122.0 . . ?
N12B C12B C13B 120.1(12) . . ?
N12B C12B C11B 115.2(12) . . ?
C13B C12B C11B 124.6(13) . . ?
C14B C13B C12B 120.1(14) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 119.2(14) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.5(14) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
N12B C16B C15B 121.0(13) . . ?
N12B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C21B N21B O21B 121.5(13) . . ?
C21B N21B Pd2 112.3(8) . . ?
O21B N21B Pd2 126.1(10) . . ?
C26B N22B C22B 119.2(13) . . ?
C26B N22B Pd2 125.0(15) . . ?
C22B N22B Pd2 115.7(13) . . ?
N21B C21B C22B 116.4(13) . . ?
N21B C21B H21B 121.8 . . ?
C22B C21B H21B 121.8 . . ?
N22B C22B C23B 121.1(16) . . ?
N22B C22B C21B 115.8(15) . . ?
C23B C22B C21B 123.0(17) . . ?
C24B C23B C22B 118.7(17) . . ?
C24B C23B H23B 120.6 . . ?
C22B C23B H23B 120.7 . . ?
C25B C24B C23B 119.3(15) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 118.6(18) . . ?
C24B C25B H25B 120.7 . . ?
C26B C25B H25B 120.7 . . ?
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
Er1 O1W 2.264(4) . ?
Er1 O1A 2.276(12) . ?
Er1 O1B 2.292(19) 2_556 ?
Er1 O1M 2.320(4) . ?
Er1 O8 2.405(5) . ?
Er1 O3 2.422(5) . ?
Er1 O6 2.429(4) . ?
Er1 O2 2.431(5) . ?
Er1 O5 2.467(4) . ?
Er1 O9 2.494(4) . ?
Er1 N3 2.860(6) . ?
Er1 N4 2.869(5) . ?
Pd1 N1B 2.026(10) 2_556 ?
Pd1 N1B 2.026(10) . ?
Pd1 N1A 2.040(7) . ?
Pd1 N1A 2.040(7) 2_556 ?
Pd1 N2B 2.044(12) 2_556 ?
Pd1 N2B 2.044(12) . ?
Pd1 N2A 2.046(8) 2_556 ?
Pd1 N2A 2.046(8) . ?
O1A N1A 1.300(14) . ?
N1A C1A 1.321(10) . ?
N2A C6A 1.342(10) . ?
N2A C2A 1.349(10) . ?
C1A C2A 1.446(10) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.394(11) . ?
C3A C4A 1.382(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(12) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(11) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.298(15) . ?
O1B Er1 2.292(19) 2_556 ?
N1B C1B 1.316(13) . ?
N2B C6B 1.336(12) . ?
N2B C2B 1.352(13) . ?
C1B C2B 1.439(13) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.403(14) . ?
C3B C4B 1.381(14) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.399(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N3 O4 1.218(8) . ?
N3 O3 1.254(8) . ?
N3 O2 1.267(9) . ?
N4 O7 1.224(6) . ?
N4 O5 1.247(7) . ?
N4 O6 1.268(7) . ?
N5 O10 1.215(7) . ?
N5 O9 1.260(6) . ?
N5 O8 1.273(6) . ?
O1M C1M 1.433(9) . ?
O1M H1MO 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1W HWA 0.83(7) . ?
O1W HWB 0.80(7) . ?
Pd3 N31 2.020(6) . ?
Pd3 N32 2.028(4) . ?
Pd3 N42 2.034(5) . ?
Pd3 N41 2.051(6) . ?
O31 N31 1.260(6) . ?
N31 C31 1.333(7) . ?
N32 C36 1.341(7) . ?
N32 C32 1.349(7) . ?
C31 C32 1.442(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(8) . ?
C33 C34 1.377(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 N41 1.291(7) . ?
N41 C41 1.311(8) . ?
N42 C46 1.339(8) . ?
N42 C42 1.342(8) . ?
C41 C42 1.416(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(9) . ?
C43 C44 1.389(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Pd2 N11A 1.947(9) . ?
Pd2 N22B 1.959(15) . ?
Pd2 N11B 1.960(10) . ?
Pd2 N12A 2.001(10) . ?
Pd2 N22A 2.088(12) . ?
Pd2 N12B 2.105(11) . ?
Pd2 N21B 2.106(12) . ?
Pd2 N21A 2.115(9) . ?
O11A N11A 1.297(12) . ?
N11A C11A 1.314(12) . ?
N12A C16A 1.329(12) . ?
N12A C12A 1.357(12) . ?
C11A C12A 1.461(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.394(14) . ?
C13A C14A 1.392(13) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.369(14) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(14) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
O21A N21A 1.310(12) . ?
N21A C21A 1.296(12) . ?
N22A C26A 1.345(14) . ?
N22A C22A 1.351(15) . ?
C21A C22A 1.430(16) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.398(16) . ?
C23A C24A 1.387(16) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.362(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.388(16) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
O11B N11B 1.300(14) . ?
N11B C11B 1.318(12) . ?
N12B C16B 1.336(13) . ?
N12B C12B 1.365(13) . ?
C11B C12B 1.457(13) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.386(15) . ?
C13B C14B 1.377(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.370(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.396(15) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
O21B N21B 1.299(13) . ?
N21B C21B 1.296(13) . ?
N22B C26B 1.342(17) . ?
N22B C22B 1.345(16) . ?
C21B C22B 1.434(17) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.398(17) . ?
C23B C24B 1.390(18) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.367(19) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(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 2.32 3.091(10) 138.2 .
C6A H6A O1A 0.95 2.18 2.98(2) 141.6 2_556
C6A H6A O1W 0.95 2.66 3.427(11) 137.8 2_556
C6B H6B O1B 0.95 2.21 2.99(3) 138.6 2_556
C3B H3B O31 0.95 2.68 3.272(18) 120.8 2_456
C1B H1B O9 0.95 2.36 2.936(15) 119.1 2_556
C1B H1B O1W 0.95 2.35 2.979(15) 123.6 2_556
C1M H1MA O6 0.98 2.87 3.079(10) 92.9 .
C33 H33 O10 0.95 2.56 3.362(9) 142.1 1_455
C35 H35 O7 0.95 2.52 3.222(7) 130.4 2_565
C36 H36 O41 0.95 2.14 2.950(8) 142.0 .
C41 H41 O5 0.95 2.35 3.293(9) 169.2 2
C45 H45 O8 0.95 2.57 3.186(8) 122.8 1_445
C46 H46 O31 0.95 2.14 2.944(9) 141.5 .
C11A H11A O9 0.95 2.36 3.141(12) 139.5 2_556
C15A H15A O4 0.95 2.51 3.344(18) 146.9 .
C16A H16A O21A 0.95 2.14 2.94(2) 140.8 .
C23A H23A O21A 0.95 2.62 3.40(3) 139.4 2
C26A H26A O11A 0.95 2.19 2.97(2) 138.8 .
C11B H11B O3 0.95 2.38 3.225(13) 147.6 .
C16B H16B O21B 0.95 2.11 2.91(2) 141.3 .
C21B H21B O4 0.95 2.56 3.393(14) 147.1 1_545
C26B H26B O11B 0.95 2.21 2.96(3) 135.5 .
O1M H1MO O11A 0.84 1.77 2.598(13) 167.0 2_556
O1M H1MO O21B 0.84 1.69 2.504(14) 163.6 2_556
O1M H1MO N21B 0.84 2.57 3.400(13) 169.1 2_556
O1W HWA O41 0.83(7) 1.77(7) 2.596(7) 177(7) 2
O1W HWB O21A 0.80(7) 1.87(7) 2.66(2) 170(7) .
O1W HWB N21A 0.80(7) 2.71(7) 3.408(10) 147(6) .
O1W HWB O11B 0.80(7) 1.94(8) 2.71(3) 160(7) .
