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#$Date: 2023-08-09 01:49:54 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713664.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_7713664
loop_
_publ_author_name
'Wydra, Karol Piotr'
'Kinzhybalo, Vasyl'
'Lisowski, Jerzy'
_publ_section_title
;
 Solid State Structures and Solution Behaviour of Tetranuclear
 Lanthanide(III) Carbonate-Bridged Coordination Compounds of Chiral 3+3
 Amine Macrocycle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01948A
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'[Sm4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4], (N O3)2, 5.4(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C97.4 H169.6 N16 O39.4 Sm4'
_chemical_formula_weight         2796.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-28 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.801(4)
_cell_length_b                   16.681(3)
_cell_length_c                   19.381(4)
_cell_measurement_reflns_used    35175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2100
_cell_measurement_theta_min      2.3710
_cell_volume                     6209(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         75.612
_diffrn_reflns_theta_min         2.350
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.676
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.701
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Flack x determined using 5336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0083(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12550
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+11.1033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                12060
_reflns_number_total             12550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01948a2.cif
_cod_data_source_block           wydrsm2a
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C97.40 H169.60 N16 O39.40 Sm4'
_cod_database_code               7713664
_shelx_shelxl_version_number     2018/3
_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   0.141
_shelx_estimated_absorpt_t_max   0.322
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Sm1 Sm 0.60594(2) 0.36766(3) 0.73799(2) 0.01989(8) Uani 1 1 d . . . . .
Sm2 Sm 0.44435(2) 0.36584(3) 0.57784(2) 0.01866(8) Uani 1 1 d . . . . .
O1 O 0.5631(2) 0.4217(2) 0.8270(2) 0.0244(8) Uani 1 1 d . . . . .
O3 O 0.5096(2) 0.4445(2) 0.6725(2) 0.0210(8) Uani 1 1 d . . . . .
N3 N 0.3505(2) 0.4439(3) 0.6242(3) 0.0227(10) Uani 1 1 d . . . . .
H3N H 0.340815 0.494978 0.596587 0.027 Uiso 1 1 calc R U . . .
N4 N 0.6545(2) 0.5267(3) 0.7308(2) 0.0243(10) Uani 1 1 d . . . . .
H4N H 0.694292 0.515771 0.708766 0.029 Uiso 1 1 calc R U . . .
N5 N 0.5984(3) 0.5769(3) 0.8527(3) 0.0281(10) Uani 1 1 d . . . . .
H5A H 0.575372 0.544661 0.816724 0.034 Uiso 1 1 calc R U . . .
H5B H 0.587286 0.628430 0.838925 0.034 Uiso 1 1 calc R U . . .
N9 N 0.6285(2) 0.2602(3) 0.8417(2) 0.0237(9) Uani 1 1 d . . . . .
H9N H 0.669412 0.280528 0.878556 0.028 Uiso 1 1 calc R U . . .
C1 C 0.5684(3) 0.2620(3) 0.8758(3) 0.0255(11) Uani 1 1 d . . . . .
H1A H 0.566922 0.211640 0.902414 0.031 Uiso 1 1 calc R U . . .
H1B H 0.524188 0.266869 0.838846 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5739(3) 0.4106(4) 0.8972(3) 0.0229(11) Uani 1 1 d . . . . .
C3 C 0.5822(3) 0.4757(4) 0.9446(3) 0.0257(11) Uani 1 1 d . . . . .
C4 C 0.5942(3) 0.4627(4) 1.0173(3) 0.0263(11) Uani 1 1 d . . . . .
H4 H 0.600765 0.507512 1.048439 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5969(3) 0.3861(3) 1.0457(3) 0.0263(12) Uani 1 1 d . . . . .
C6 C 0.5874(3) 0.3213(4) 0.9985(3) 0.0245(11) Uani 1 1 d . . . . .
H6 H 0.588343 0.268386 1.016697 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5765(3) 0.3324(3) 0.9258(3) 0.0223(11) Uani 1 1 d . . . . .
C8 C 0.6087(3) 0.3724(5) 1.1246(3) 0.0346(12) Uani 1 1 d . . . . .
H8A H 0.656073 0.388943 1.148655 0.052 Uiso 1 1 calc R U . . .
H8B H 0.602575 0.315414 1.133724 0.052 Uiso 1 1 calc R U . . .
H8C H 0.575069 0.404052 1.142856 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6476(3) 0.1776(4) 0.8242(3) 0.0263(12) Uani 1 1 d . . . . .
H9 H 0.604703 0.148182 0.798847 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6828(4) 0.1321(4) 0.8907(4) 0.0368(15) Uani 1 1 d . . . . .
H10A H 0.648810 0.123517 0.919980 0.044 Uiso 1 1 calc R U . . .
H10B H 0.721323 0.165055 0.918872 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7121(4) 0.0501(4) 0.8753(4) 0.0439(17) Uani 1 1 d . . . . .
H11A H 0.736955 0.024833 0.920572 0.053 Uiso 1 1 calc R U . . .
H11B H 0.673240 0.014356 0.852106 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7614(4) 0.0597(5) 0.8275(4) 0.0446(18) Uani 1 1 d . . . . .
H12A H 0.777759 0.006354 0.816112 0.054 Uiso 1 1 calc R U . . .
H12B H 0.802421 0.091367 0.852222 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7240(3) 0.1024(4) 0.7587(3) 0.0354(14) Uani 1 1 d . . . . .
H13A H 0.756442 0.108474 0.727359 0.042 Uiso 1 1 calc R U . . .
H13B H 0.684088 0.069470 0.733193 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6979(3) 0.1851(4) 0.7747(3) 0.0280(12) Uani 1 1 d . . . . .
H14 H 0.739578 0.215162 0.802132 0.034 Uiso 1 1 calc R U . A 4
N1A N 0.6670(2) 0.2345(3) 0.7110(2) 0.0230(9) Uani 0.472(17) 1 d D U P B 5
H1A1 H 0.708452 0.254279 0.695225 0.028 Uiso 0.472(17) 1 calc R U P B 5
N2A N 0.3591(3) 0.2769(3) 0.6380(3) 0.0259(10) Uani 0.472(17) 1 d D U P B 5
H2A H 0.339680 0.236915 0.599833 0.031 Uiso 0.472(17) 1 d R U P B 5
O2A O 0.5161(2) 0.2876(2) 0.6753(2) 0.0208(8) Uani 0.472(17) 1 d D U P B 5
C15A C 0.6254(9) 0.1920(13) 0.6474(7) 0.024(2) Uani 0.472(17) 1 d D U P B 5
H15A H 0.654396 0.148907 0.634486 0.029 Uiso 0.472(17) 1 calc R U P B 5
H15B H 0.614226 0.230299 0.607177 0.029 Uiso 0.472(17) 1 calc R U P B 5
C16A C 0.5583(6) 0.1556(7) 0.6566(6) 0.0224(19) Uani 0.472(17) 1 d D U P B 5
C17A C 0.5449(7) 0.0741(7) 0.6487(9) 0.029(2) Uani 0.472(17) 1 d D U P B 5
H17A H 0.578825 0.040719 0.636074 0.034 Uiso 0.472(17) 1 calc R U P B 5
C18A C 0.4833(7) 0.0383(7) 0.6585(10) 0.032(2) Uani 0.472(17) 1 d D U P B 5
C19A C 0.4347(7) 0.0889(7) 0.6746(10) 0.031(2) Uani 0.472(17) 1 d D U P B 5
H19A H 0.391866 0.067089 0.679931 0.037 Uiso 0.472(17) 1 calc R U P B 5
C20A C 0.4462(7) 0.1726(6) 0.6837(9) 0.025(2) Uani 0.472(17) 1 d D U P B 5
C21A C 0.5080(8) 0.2065(6) 0.6731(13) 0.022(2) Uani 0.472(17) 1 d D U P B 5
C22A C 0.4711(9) -0.0505(7) 0.6493(12) 0.048(4) Uani 0.472(17) 1 d D U P B 5
H22A H 0.433567 -0.066410 0.671353 0.073 Uiso 0.472(17) 1 calc R U P B 5
H22B H 0.513836 -0.079272 0.672111 0.073 Uiso 0.472(17) 1 calc R U P B 5
H22C H 0.457938 -0.063516 0.598491 0.073 Uiso 0.472(17) 1 calc R U P B 5
C23A C 0.3915(9) 0.2249(10) 0.6991(7) 0.026(2) Uani 0.472(17) 1 d D U P B 5
H23A H 0.412080 0.258963 0.740706 0.031 Uiso 0.472(17) 1 calc R U P B 5
H23B H 0.355100 0.191169 0.711504 0.031 Uiso 0.472(17) 1 calc R U P B 5
N1B N 0.6670(2) 0.2345(3) 0.7110(2) 0.0230(9) Uani 0.528(17) 1 d D U P B 4
H1B1 H 0.707877 0.253412 0.693750 0.028 Uiso 0.528(17) 1 calc R U P B 4
N2B N 0.3591(3) 0.2769(3) 0.6380(3) 0.0259(10) Uani 0.528(17) 1 d D U P B 4
H2B H 0.341840 0.232657 0.603311 0.031 Uiso 0.528(17) 1 calc R U P B 4
O2B O 0.5161(2) 0.2876(2) 0.6753(2) 0.0208(8) Uani 0.528(17) 1 d D U P B 4
C15B C 0.6249(8) 0.1878(12) 0.6509(6) 0.023(2) Uani 0.528(17) 1 d D U P B 4
H15C H 0.653230 0.143142 0.639437 0.028 Uiso 0.528(17) 1 calc R U P B 4
H15D H 0.611356 0.222686 0.608423 0.028 Uiso 0.528(17) 1 calc R U P B 4
C16B C 0.5602(6) 0.1545(6) 0.6687(5) 0.0216(18) Uani 0.528(17) 1 d D U P B 4
C17B C 0.5501(6) 0.0732(7) 0.6717(8) 0.027(2) Uani 0.528(17) 1 d D U P B 4
H17B H 0.583546 0.037559 0.660863 0.032 Uiso 0.528(17) 1 calc R U P B 4
C18B C 0.4911(6) 0.0418(6) 0.6906(9) 0.033(2) Uani 0.528(17) 1 d D U P B 4
C19B C 0.4412(6) 0.0941(7) 0.7022(9) 0.028(2) Uani 0.528(17) 1 d D U P B 4
H19B H 0.400551 0.073185 0.713405 0.034 Uiso 0.528(17) 1 calc R U P B 4
C20B C 0.4488(6) 0.1784(6) 0.6979(8) 0.026(2) Uani 0.528(17) 1 d D U P B 4
C21B C 0.5091(8) 0.2074(5) 0.6800(11) 0.0221(19) Uani 0.528(17) 1 d D U P B 4
C22B C 0.4850(8) -0.0477(7) 0.6968(11) 0.048(3) Uani 0.528(17) 1 d D U P B 4
H22D H 0.480244 -0.061269 0.744594 0.072 Uiso 0.528(17) 1 calc R U P B 4
H22E H 0.526819 -0.073409 0.688511 0.072 Uiso 0.528(17) 1 calc R U P B 4
H22F H 0.443959 -0.066660 0.661382 0.072 Uiso 0.528(17) 1 calc R U P B 4
C23B C 0.3944(8) 0.2357(9) 0.7058(6) 0.026(2) Uani 0.528(17) 1 d D U P B 4
H23C H 0.415748 0.276821 0.741321 0.031 Uiso 0.528(17) 1 calc R U P B 4
H23D H 0.358934 0.206849 0.724430 0.031 Uiso 0.528(17) 1 calc R U P B 4
C24 C 0.2953(3) 0.3173(4) 0.6485(3) 0.0261(11) Uani 1 1 d . . . . .
H24 H 0.302972 0.329352 0.700347 0.031 Uiso 1 1 calc R U . B 4
C25 C 0.2308(3) 0.2656(4) 0.6271(4) 0.0356(15) Uani 1 1 d . . . . .
H25A H 0.237972 0.215792 0.655749 0.043 Uiso 1 1 calc R U . . .
H25B H 0.223422 0.250361 0.576429 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1660(4) 0.3088(5) 0.6378(5) 0.0445(17) Uani 1 1 d . . . . .
H26A H 0.170649 0.317814 0.689266 0.053 Uiso 1 1 calc R U . . .
H26B H 0.124498 0.274860 0.619668 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1563(3) 0.3895(4) 0.5988(4) 0.0395(16) Uani 1 1 d . . . . .
H27A H 0.146791 0.380259 0.546882 0.047 Uiso 1 1 calc R U . . .
H27B H 0.115807 0.417926 0.608783 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2211(3) 0.4410(4) 0.6226(4) 0.0350(15) Uani 1 1 d . . . . .
H28A H 0.228991 0.453234 0.673939 0.042 Uiso 1 1 calc R U . . .
H28B H 0.214491 0.492335 0.596127 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2848(3) 0.3967(3) 0.6089(3) 0.0245(11) Uani 1 1 d . . . . .
H29 H 0.273501 0.383537 0.557005 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3786(3) 0.4656(4) 0.7007(3) 0.0254(11) Uani 1 1 d . . . . .
H30A H 0.339910 0.481526 0.722021 0.031 Uiso 1 1 calc R U . . .
H30B H 0.402361 0.418738 0.727302 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4286(3) 0.5332(3) 0.7057(3) 0.0252(11) Uani 1 1 d . . . . .
C32 C 0.4131(3) 0.6110(4) 0.7231(4) 0.0331(13) Uani 1 1 d . . . . .
H32 H 0.370638 0.619964 0.736603 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4562(4) 0.6758(4) 0.7219(4) 0.0391(15) Uani 1 1 d . . . . .
C34 C 0.5189(3) 0.6610(4) 0.7030(4) 0.0355(14) Uani 1 1 d . . . . .
H34 H 0.549343 0.704558 0.701406 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5381(3) 0.5842(4) 0.6863(3) 0.0264(12) Uani 1 1 d . . . . .
C36 C 0.4925(3) 0.5194(3) 0.6879(3) 0.0234(11) Uani 1 1 d . . . . .
C37 C 0.4358(5) 0.7588(5) 0.7391(6) 0.064(3) Uani 1 1 d . . . . .
H37A H 0.472045 0.780998 0.778140 0.096 Uiso 1 1 calc R U . . .
H37B H 0.391630 0.756458 0.753429 0.096 Uiso 1 1 calc R U . . .
H37C H 0.430313 0.793063 0.697048 0.096 Uiso 1 1 calc R U . . .
C38 C 0.6060(3) 0.5675(4) 0.6693(3) 0.0276(12) Uani 1 1 d . . . . .
H38A H 0.627062 0.618448 0.658606 0.033 Uiso 1 1 calc R U . . .
H38B H 0.598583 0.532853 0.626661 0.033 Uiso 1 1 calc R U . . .
C39 C 0.6889(3) 0.5844(4) 0.7867(3) 0.0262(12) Uani 1 1 d . . . . .
H39 H 0.669753 0.638878 0.771757 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7674(3) 0.5867(4) 0.7920(3) 0.0332(13) Uani 1 1 d . . . . .
H40A H 0.787163 0.532525 0.804058 0.040 Uiso 1 1 calc R U . . .
H40B H 0.775347 0.601890 0.745251 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8050(4) 0.6461(5) 0.8482(4) 0.0447(18) Uani 1 1 d . . . . .
H41A H 0.855450 0.645776 0.850356 0.054 Uiso 1 1 calc R U . . .
H41B H 0.787032 0.700903 0.835453 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7932(4) 0.6228(5) 0.9204(4) 0.0474(19) Uani 1 1 d . . . . .
H42A H 0.813458 0.569181 0.934149 0.057 Uiso 1 1 calc R U . . .
H42B H 0.816805 0.661802 0.956797 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7163(4) 0.6214(5) 0.9173(3) 0.0392(16) Uani 1 1 d . . . . .
H43A H 0.709776 0.603578 0.964032 0.047 Uiso 1 1 d R U . . .
H43B H 0.697609 0.676477 0.908795 0.047 Uiso 1 1 d R U . . .
C44 C 0.6748(3) 0.5663(4) 0.8596(3) 0.0270(12) Uani 1 1 d . . . . .
H44 H 0.687778 0.509364 0.872631 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5704(3) 0.5602(4) 0.9167(3) 0.0298(12) Uani 1 1 d . . . . .
H45A H 0.519729 0.571162 0.904266 0.036 Uiso 1 1 calc R U . . .
H45B H 0.592476 0.597752 0.955160 0.036 Uiso 1 1 calc R U . . .
O4 O 0.65277(19) 0.3867(2) 0.63722(19) 0.0251(9) Uani 1 1 d . . . . .
O5 O 0.55619(16) 0.3699(3) 0.55027(17) 0.0243(7) Uani 1 1 d . . . . .
O6 O 0.65780(17) 0.3718(4) 0.52400(18) 0.0308(8) Uani 1 1 d . . . . .
C46 C 0.6230(2) 0.3765(4) 0.5721(3) 0.0234(11) Uani 1 1 d . . . . .
O1W O 0.7278(2) 0.3822(3) 0.8016(2) 0.0359(10) Uani 1 1 d . . . . .
H1W1 H 0.753322 0.363838 0.776425 0.054 Uiso 1 1 d R U . . .
H1W2 H 0.735058 0.356643 0.840032 0.054 Uiso 1 1 d R U . . .
O3W O 0.4461(2) 0.5088(3) 0.5318(3) 0.0334(10) Uani 0.5 1 d . . P B 1
H3W1 H 0.415202 0.507222 0.493468 0.050 Uiso 0.5 1 d R U P B 1
H3W2 H 0.483184 0.518238 0.519409 0.050 Uiso 0.5 1 d R U P B 1
O3X O 0.312(3) 0.632(3) 0.549(3) 0.081(14) Uiso 0.15 1 d . . P C 1
O10 O 0.4461(2) 0.5088(3) 0.5318(3) 0.0334(10) Uani 0.5 1 d D . P B 2
O11 O 0.4449(7) 0.6368(6) 0.5043(9) 0.079(4) Uani 0.5 1 d D U P B 2
O12 O 0.3504(5) 0.5809(8) 0.5249(8) 0.068(4) Uani 0.5 1 d D U P B 2
N7 N 0.4135(5) 0.5750(6) 0.5196(9) 0.059(3) Uani 0.5 1 d D U P B 2
O13 O 0.5837(4) 0.8699(6) 0.8597(5) 0.102(3) Uani 1 1 d . . . . .
O14 O 0.5737(4) 0.7422(4) 0.8776(4) 0.0687(18) Uani 1 1 d . . . . .
O15 O 0.6441(6) 0.7849(5) 0.8140(4) 0.098(3) Uani 1 1 d . . . . .
N8 N 0.6006(5) 0.8003(5) 0.8497(5) 0.070(2) Uani 1 1 d . . . . .
O1M O 0.7718(3) 0.3236(4) 0.9332(3) 0.0572(15) Uani 1 1 d . . . . .
H1M H 0.808791 0.296636 0.941979 0.086 Uiso 1 1 d R U . . .
C1M C 0.7709(4) 0.3732(8) 0.9938(4) 0.060(2) Uani 1 1 d . . . . .
H1M1 H 0.759031 0.340406 1.031149 0.090 Uiso 1 1 calc R U . . .
H1M2 H 0.736042 0.415676 0.979579 0.090 Uiso 1 1 calc R U . . .
H1M3 H 0.816893 0.397388 1.011996 0.090 Uiso 1 1 calc R U . . .
O2W O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.5 1 d . . P B 1
H2W1 H 0.461701 0.226819 0.495209 0.050 Uiso 0.5 1 d R U P B 1
H2W2 H 0.400089 0.212563 0.513530 0.050 Uiso 0.5 1 d R U P B 1
O6W O 0.3130(15) 0.1417(18) 0.5126(15) 0.039(6) Uiso 0.2 1 d . . P D 1
O7W O 0.110(2) 0.272(3) 0.455(2) 0.062(10) Uiso 0.15 1 d . . P E 1
O8W O 0.4243(19) 0.029(2) 0.512(2) 0.074(9) Uiso 0.2 1 d . . P F 1
O3MB O 0.2689(11) 0.0489(14) 0.6014(12) 0.049(5) Uiso 0.15 1 d D . P G 1
H3MB H 0.286082 0.095048 0.602347 0.074 Uiso 0.15 1 calc R U P G 1
C3MB C 0.293(6) 0.001(6) 0.553(5) 0.12(3) Uiso 0.15 1 d D . P G 1
H3M4 H 0.258259 -0.039901 0.533017 0.173 Uiso 0.15 1 calc R U P G 1
H3M5 H 0.336610 -0.025848 0.577878 0.173 Uiso 0.15 1 calc R U P G 1
H3M6 H 0.302187 0.034204 0.514697 0.173 Uiso 0.15 1 calc R U P G 1
O7A O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.25 1 d D . P B 2
O8A O 0.4279(13) 0.1008(8) 0.4940(19) 0.086(11) Uiso 0.25 1 d D . P B 2
O9A O 0.3410(7) 0.1655(13) 0.5226(16) 0.052(7) Uiso 0.25 1 d D . P B 2
N6A N 0.4045(8) 0.1635(7) 0.518(2) 0.063(5) Uiso 0.25 1 d D . P B 2
O4MD O 0.240(2) 0.152(2) 0.418(2) 0.040(9) Uiso 0.15 1 d D . P H 2
H4MD H 0.275498 0.148657 0.452104 0.061 Uiso 0.15 1 calc R U P H 2
C4MD C 0.208(4) 0.227(3) 0.419(4) 0.059(16) Uiso 0.15 1 d D . P H 2
H4MX H 0.210299 0.257465 0.376318 0.089 Uiso 0.15 1 calc R U P H 2
H4MY H 0.232689 0.257329 0.461423 0.089 Uiso 0.15 1 calc R U P H 2
H4MZ H 0.159331 0.220189 0.420545 0.089 Uiso 0.15 1 calc R U P H 2
O2MB O 0.4723(10) 0.8756(13) 0.9287(10) 0.042(4) Uiso 0.25 1 d D . P I 2
H2MB H 0.499074 0.857506 0.904742 0.064 Uiso 0.25 1 d R U P I 2
C2MB C 0.442(2) 0.9473(19) 0.896(2) 0.076(11) Uiso 0.25 1 d D . P I 2
H2M4 H 0.425789 0.979894 0.931126 0.114 Uiso 0.25 1 calc R U P I 2
H2M5 H 0.401798 0.934028 0.856641 0.114 Uiso 0.25 1 calc R U P I 2
H2M6 H 0.476045 0.977468 0.877795 0.114 Uiso 0.25 1 calc R U P I 2
O5X O 0.6134(15) 0.7359(17) 1.0258(13) 0.038(5) Uani 0.3 1 d . U P J 2
O5W O 0.6009(14) 0.7475(18) 1.0372(15) 0.096(10) Uani 0.5 1 d D U P K 3
H5W1 H 0.627007 0.746082 1.008929 0.143 Uiso 0.5 1 d DR U P K 3
H5W2 H 0.571246 0.782955 1.020590 0.143 Uiso 0.5 1 d DR U P K 3
O2MC O 0.490(3) 0.837(3) 0.929(3) 0.088(16) Uiso 0.15 1 d D . P L 3
H2MC H 0.518888 0.813237 0.911192 0.132 Uiso 0.15 1 calc R U P L 3
C2MC C 0.447(3) 0.886(3) 0.877(3) 0.051(12) Uiso 0.15 1 d D . P L 3
H2M7 H 0.414943 0.916805 0.899171 0.076 Uiso 0.15 1 calc R U P L 3
H2M8 H 0.419503 0.853221 0.838638 0.076 Uiso 0.15 1 calc R U P L 3
H2M9 H 0.475728 0.923738 0.858125 0.076 Uiso 0.15 1 calc R U P L 3
O3MA O 0.2689(11) 0.0489(14) 0.6014(12) 0.049(5) Uiso 0.15 1 d D . P M 3
H3MA H 0.315593 0.050703 0.595453 0.074 Uiso 0.15 1 d R U P M 3
C3MA C 0.220(4) 0.051(5) 0.535(3) 0.09(2) Uiso 0.15 1 d D . P M 3
H3M1 H 0.229625 0.007610 0.504354 0.138 Uiso 0.15 1 d R U P M 3
H3M2 H 0.222224 0.102552 0.511838 0.138 Uiso 0.15 1 d R U P M 3
H3M3 H 0.172760 0.043316 0.542154 0.138 Uiso 0.15 1 d R U P M 3
O6X O 0.333(2) 0.119(2) 0.525(2) 0.036(8) Uiso 0.15 1 d . . P N 3
O7B O 0.4416(2) 0.2273(3) 0.5287(3) 0.0336(10) Uani 0.25 1 d D . P B 4
O8B O 0.4543(14) 0.0985(8) 0.5160(17) 0.064(7) Uiso 0.25 1 d D . P B 4
O9B O 0.3534(10) 0.1432(15) 0.5301(18) 0.054(8) Uiso 0.25 1 d D . P B 4
N6B N 0.4167(11) 0.1567(6) 0.528(2) 0.063(5) Uiso 0.25 1 d D . P B 4
O4MC O 0.228(2) 0.281(2) 0.393(2) 0.059(5) Uiso 0.2 1 d D . P O 4
H4MC H 0.260996 0.309220 0.415860 0.089 Uiso 0.2 1 calc R U P O 4
C4MC C 0.234(4) 0.202(3) 0.421(4) 0.074(19) Uiso 0.2 1 d D . P O 4
H4M7 H 0.207533 0.197521 0.457540 0.111 Uiso 0.2 1 calc R U P O 4
H4M8 H 0.283571 0.190515 0.443219 0.111 Uiso 0.2 1 calc R U P O 4
H4M9 H 0.216711 0.163376 0.383195 0.111 Uiso 0.2 1 calc R U P O 4
O2MA O 0.4291(17) 0.9660(19) 0.837(2) 0.070(9) Uiso 0.2 1 d D . P P 4
H2MA H 0.412143 0.971302 0.793405 0.105 Uiso 0.2 1 d R U P P 4
C2MA C 0.479(2) 1.027(2) 0.861(3) 0.059(11) Uiso 0.2 1 d D . P P 4
H2M1 H 0.457856 1.071134 0.881788 0.088 Uiso 0.2 1 calc R U P P 4
H2M2 H 0.495909 1.047365 0.820699 0.088 Uiso 0.2 1 calc R U P P 4
H2M3 H 0.518448 1.005276 0.897065 0.088 Uiso 0.2 1 calc R U P P 4
O4MA O 0.2227(16) 0.3034(13) 0.3786(16) 0.059(5) Uiso 0.25 1 d D . P Q 5
H4MA H 0.266327 0.301672 0.386281 0.089 Uiso 0.25 1 d R U P Q 5
C4MA C 0.2025(11) 0.3784(14) 0.4012(12) 0.029(5) Uiso 0.25 1 d D . P Q 5
H4M1 H 0.241573 0.401796 0.436482 0.043 Uiso 0.25 1 calc R U P Q 5
H4M2 H 0.162916 0.370825 0.422614 0.043 Uiso 0.25 1 calc R U P Q 5
H4M3 H 0.189013 0.414472 0.360270 0.043 Uiso 0.25 1 calc R U P Q 5
O4X O 0.329(2) -0.089(2) 0.750(3) 0.078(10) Uiso 0.30(5) 1 d . . P R 5
O10W O 0.225(2) 0.177(3) 0.406(2) 0.040(9) Uiso 0.15 1 d . . P S 5
O4W O 0.3131(8) -0.0823(7) 0.7156(13) 0.069(5) Uani 0.70(5) 1 d D U P R 6
H4W1 H 0.308109 -0.123012 0.689206 0.104 Uiso 0.70(5) 1 d DR U P R 6
H4W2 H 0.282781 -0.049854 0.693886 0.104 Uiso 0.70(5) 1 d DR U P R 6
O4MB O 0.2072(17) 0.330(2) 0.4059(18) 0.059(5) Uiso 0.2 1 d D . P T 6
H4MB H 0.239225 0.361205 0.425978 0.089 Uiso 0.2 1 d R U P T 6
C4MB C 0.232(3) 0.249(2) 0.417(4) 0.065(14) Uiso 0.2 1 d D . P T 6
H4M4 H 0.266762 0.245199 0.462253 0.098 Uiso 0.2 1 d R U P T 6
H4M5 H 0.252263 0.232100 0.378119 0.098 Uiso 0.2 1 d R U P T 6
H4M6 H 0.192238 0.214044 0.418315 0.098 Uiso 0.2 1 d R U P T 6
O9W O 0.2596(16) 0.016(2) 0.5937(17) 0.047(7) Uiso 0.2 1 d . . P U 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2B 104.15(14) . . ?
O1 Sm1 O2A 104.15(14) . . ?
O1 Sm1 O4 149.07(14) . . ?
O2B Sm1 O4 92.83(14) . . ?
O2A Sm1 O4 92.83(14) . . ?
O1 Sm1 O3 78.13(14) . . ?
O2B Sm1 O3 67.63(11) . . ?
O2A Sm1 O3 67.63(11) . . ?
O4 Sm1 O3 84.96(14) . . ?
O1 Sm1 O1W 94.77(15) . . ?
O2B Sm1 O1W 149.36(15) . . ?
O2A Sm1 O1W 149.36(15) . . ?
O4 Sm1 O1W 82.30(14) . . ?
O3 Sm1 O1W 141.10(15) . . ?
O1 Sm1 N1A 138.87(14) . . ?
O2A Sm1 N1A 75.01(14) . . ?
O4 Sm1 N1A 70.21(14) . . ?
O3 Sm1 N1A 133.65(14) . . ?
O1W Sm1 N1A 74.89(15) . . ?
O1 Sm1 N1B 138.87(14) . . ?
O2B Sm1 N1B 75.01(14) . . ?
O4 Sm1 N1B 70.21(14) . . ?
O3 Sm1 N1B 133.65(14) . . ?
O1W Sm1 N1B 74.89(15) . . ?
O1 Sm1 N9 73.71(14) . . ?
O2B Sm1 N9 88.51(15) . . ?
O2A Sm1 N9 88.51(15) . . ?
O4 Sm1 N9 133.32(14) . . ?
O3 Sm1 N9 137.01(14) . . ?
O1W Sm1 N9 73.77(15) . . ?
N1A Sm1 N9 65.17(14) . . ?
N1B Sm1 N9 65.17(14) . . ?
O1 Sm1 N4 81.99(14) . . ?
O2B Sm1 N4 137.68(14) . . ?
O2A Sm1 N4 137.68(14) . . ?
O4 Sm1 N4 68.30(14) . . ?
O3 Sm1 N4 73.06(14) . . ?
O1W Sm1 N4 68.07(15) . . ?
N1A Sm1 N4 126.87(15) . . ?
N1B Sm1 N4 126.87(15) . . ?
N9 Sm1 N4 132.34(14) . . ?
O1 Sm1 Sm2 102.79(10) . . ?
O2B Sm1 Sm2 36.62(10) . . ?
O2A Sm1 Sm2 36.62(10) . . ?
O4 Sm1 Sm2 75.79(9) . . ?
O3 Sm1 Sm2 35.20(10) . . ?
O1W Sm1 Sm2 157.97(11) . . ?
N1A Sm1 Sm2 99.39(10) . . ?
N1B Sm1 Sm2 99.39(10) . . ?
N9 Sm1 Sm2 123.77(10) . . ?
N4 Sm1 Sm2 101.06(10) . . ?
O3 Sm2 O5 78.32(14) . . ?
O3 Sm2 O2B 65.95(11) . . ?
O5 Sm2 O2B 78.04(13) . . ?
O3 Sm2 O2A 65.95(11) . . ?
O5 Sm2 O2A 78.04(13) . . ?
O3 Sm2 O6 141.85(17) . 2_656 ?
O5 Sm2 O6 116.28(11) . 2_656 ?
O3 Sm2 O5 128.96(14) . 2_656 ?
O5 Sm2 O5 63.66(13) . 2_656 ?
O6 Sm2 O5 52.67(11) 2_656 2_656 ?
O3 Sm2 O7B 140.01(15) . . ?
O5 Sm2 O7B 82.90(16) . . ?
O2B Sm2 O7B 75.81(15) . . ?
O6 Sm2 O7B 78.14(18) 2_656 . ?
O5 Sm2 O7B 69.45(16) 2_656 . ?
O3 Sm2 O7A 140.01(15) . . ?
O5 Sm2 O7A 82.90(16) . . ?
O6 Sm2 O7A 78.14(18) 2_656 . ?
O5 Sm2 O7A 69.45(16) 2_656 . ?
O3 Sm2 O2W 140.01(15) . . ?
O5 Sm2 O2W 82.90(16) . . ?
O6 Sm2 O2W 78.14(18) 2_656 . ?
O5 Sm2 O2W 69.45(16) 2_656 . ?
O3 Sm2 O3W 72.62(15) . . ?
O5 Sm2 O3W 78.68(16) . . ?
O6 Sm2 O3W 76.11(18) 2_656 . ?
O5 Sm2 O3W 67.74(16) 2_656 . ?
O2W Sm2 O3W 137.19(12) . . ?
O3 Sm2 O10 72.62(15) . . ?
O5 Sm2 O10 78.68(16) . . ?
O6 Sm2 O10 76.11(18) 2_656 . ?
O5 Sm2 O10 67.74(16) 2_656 . ?
O7A Sm2 O10 137.19(12) . . ?
O3 Sm2 N3 75.90(14) . . ?
O5 Sm2 N3 146.89(16) . . ?
O2B Sm2 N3 109.26(15) . . ?
O2A Sm2 N3 109.26(15) . . ?
O6 Sm2 N3 74.93(14) 2_656 . ?
O5 Sm2 N3 120.18(15) 2_656 . ?
O7B Sm2 N3 130.11(15) . . ?
O7A Sm2 N3 130.11(15) . . ?
O2W Sm2 N3 130.11(15) . . ?
O3W Sm2 N3 74.05(15) . . ?
O10 Sm2 N3 74.05(15) . . ?
C2 O1 Sm1 135.7(4) . . ?
C36 O3 Sm2 124.5(3) . . ?
C36 O3 Sm1 126.2(3) . . ?
Sm2 O3 Sm1 109.19(16) . . ?
C29 N3 C30 115.0(4) . . ?
C29 N3 Sm2 109.2(3) . . ?
C30 N3 Sm2 109.8(3) . . ?
C29 N3 H3N 107.5 . . ?
C30 N3 H3N 107.5 . . ?
Sm2 N3 H3N 107.5 . . ?
C39 N4 C38 112.2(5) . . ?
C39 N4 Sm1 132.2(3) . . ?
C38 N4 Sm1 107.7(3) . . ?
C39 N4 H4N 99.3 . . ?
C38 N4 H4N 99.3 . . ?
Sm1 N4 H4N 99.3 . . ?
C44 N5 C45 118.2(5) . . ?
C44 N5 H5A 107.8 . . ?
C45 N5 H5A 107.8 . . ?
C44 N5 H5B 107.8 . . ?
C45 N5 H5B 107.8 . . ?
H5A N5 H5B 107.1 . . ?
C9 N9 C1 113.1(4) . . ?
C9 N9 Sm1 117.3(3) . . ?
C1 N9 Sm1 108.4(3) . . ?
C9 N9 H9N 105.7 . . ?
C1 N9 H9N 105.7 . . ?
Sm1 N9 H9N 105.7 . . ?
N9 C1 C7 109.1(4) . . ?
N9 C1 H1A 109.9 . . ?
C7 C1 H1A 109.9 . . ?
N9 C1 H1B 109.9 . . ?
C7 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C3 121.4(5) . . ?
O1 C2 C7 120.6(5) . . ?
C3 C2 C7 118.0(5) . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 C45 118.9(5) . . ?
C2 C3 C45 120.3(5) . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C8 121.6(6) . . ?
C6 C5 C8 120.7(6) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 C1 121.1(5) . . ?
C2 C7 C1 118.7(5) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N9 C9 C10 111.1(5) . . ?
N9 C9 C14 107.6(5) . . ?
C10 C9 C14 109.7(5) . . ?
N9 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C14 C9 H9 109.5 . . ?
C9 C10 C11 113.4(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 110.8(6) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.6(6) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 110.9(6) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
N1B C14 C13 115.0(5) . . ?
N1A C14 C13 115.0(5) . . ?
N1B C14 C9 111.2(5) . . ?
N1A C14 C9 111.2(5) . . ?
C13 C14 C9 110.6(5) . . ?
N1B C14 H14 106.5 . . ?
C13 C14 H14 106.5 . . ?
C9 C14 H14 106.5 . . ?
C15A N1A C14 117.3(10) . . ?
C15A N1A Sm1 112.2(10) . . ?
C14 N1A Sm1 114.7(3) . . ?
C15A N1A H1A1 103.5 . . ?
C14 N1A H1A1 103.5 . . ?
Sm1 N1A H1A1 103.5 . . ?
C23A N2A C24 111.9(7) . . ?
C23A N2A Sm2 118.0(8) . . ?
C24 N2A Sm2 116.6(4) . . ?
C23A N2A H2A 102.4 . . ?
C24 N2A H2A 102.4 . . ?
Sm2 N2A H2A 102.4 . . ?
C21A O2A Sm1 131.2(9) . . ?
C21A O2A Sm2 117.6(10) . . ?
Sm1 O2A Sm2 108.97(16) . . ?
N1A C15A C16A 114.8(8) . . ?
N1A C15A H15A 108.6 . . ?
C16A C15A H15A 108.6 . . ?
N1A C15A H15B 108.6 . . ?
C16A C15A H15B 108.6 . . ?
H15A C15A H15B 107.5 . . ?
C17A C16A C21A 119.4(9) . . ?
C17A C16A C15A 122.2(11) . . ?
C21A C16A C15A 118.5(10) . . ?
C16A C17A C18A 123.3(11) . . ?
C16A C17A H17A 118.4 . . ?
C18A C17A H17A 118.4 . . ?
C19A C18A C17A 116.6(10) . . ?
C19A C18A C22A 122.0(11) . . ?
C17A C18A C22A 121.4(11) . . ?
C18A C19A C20A 122.1(10) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C21A C20A C19A 119.8(9) . . ?
C21A C20A C23A 119.9(10) . . ?
C19A C20A C23A 120.2(10) . . ?
O2A C21A C16A 121.5(10) . . ?
O2A C21A C20A 119.7(10) . . ?
C16A C21A C20A 118.7(9) . . ?
C18A C22A H22A 109.5 . . ?
C18A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C18A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A N2A 112.4(10) . . ?
C20A C23A H23A 109.1 . . ?
N2A C23A H23A 109.1 . . ?
C20A C23A H23B 109.1 . . ?
N2A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C15B N1B C14 113.7(9) . . ?
C15B N1B Sm1 113.7(9) . . ?
C14 N1B Sm1 114.7(3) . . ?
C15B N1B H1B1 104.4 . . ?
C14 N1B H1B1 104.4 . . ?
Sm1 N1B H1B1 104.4 . . ?
C24 N2B C23B 108.5(7) . . ?
C24 N2B Sm2 116.6(4) . . ?
C23B N2B Sm2 115.0(7) . . ?
C24 N2B H2B 105.2 . . ?
C23B N2B H2B 105.2 . . ?
Sm2 N2B H2B 105.2 . . ?
C21B O2B Sm1 127.8(9) . . ?
C21B O2B Sm2 122.1(9) . . ?
Sm1 O2B Sm2 108.97(16) . . ?
N1B C15B C16B 111.1(7) . . ?
N1B C15B H15C 109.4 . . ?
C16B C15B H15C 109.4 . . ?
N1B C15B H15D 109.4 . . ?
C16B C15B H15D 109.4 . . ?
H15C C15B H15D 108.0 . . ?
C17B C16B C21B 119.9(9) . . ?
C17B C16B C15B 120.8(10) . . ?
C21B C16B C15B 119.3(9) . . ?
C16B C17B C18B 121.1(10) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 118.7(9) . . ?
C19B C18B C22B 122.7(10) . . ?
C17B C18B C22B 118.6(10) . . ?
C18B C19B C20B 121.9(9) . . ?
C18B C19B H19B 119.1 . . ?
C20B C19B H19B 119.1 . . ?
C21B C20B C19B 117.6(9) . . ?
C21B C20B C23B 119.1(9) . . ?
C19B C20B C23B 123.1(10) . . ?
O2B C21B C16B 121.6(9) . . ?
O2B C21B C20B 117.7(9) . . ?
C16B C21B C20B 120.7(8) . . ?
C18B C22B H22D 109.5 . . ?
C18B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C18B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B N2B 113.7(9) . . ?
C20B C23B H23C 108.8 . . ?
N2B C23B H23C 108.8 . . ?
C20B C23B H23D 108.8 . . ?
N2B C23B H23D 108.8 . . ?
H23C C23B H23D 107.7 . . ?
N2B C24 C25 113.1(5) . . ?
N2A C24 C25 113.1(5) . . ?
N2B C24 C29 110.0(4) . . ?
N2A C24 C29 110.0(4) . . ?
C25 C24 C29 110.9(5) . . ?
N2B C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C29 C24 H24 107.6 . . ?
C24 C25 C26 111.9(6) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 110.6(6) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 110.0(5) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 C24 110.8(5) . . ?
N3 C29 C28 115.1(5) . . ?
C24 C29 C28 110.4(5) . . ?
N3 C29 H29 106.7 . . ?
C24 C29 H29 106.7 . . ?
C28 C29 H29 106.7 . . ?
C31 C30 N3 109.2(5) . . ?
C31 C30 H30A 109.8 . . ?
N3 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
N3 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 118.4(6) . . ?
C32 C31 C30 122.5(5) . . ?
C36 C31 C30 118.9(5) . . ?
C33 C32 C31 123.3(6) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 117.3(6) . . ?
C32 C33 C37 121.0(7) . . ?
C34 C33 C37 121.7(7) . . ?
C35 C34 C33 122.1(6) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.0(6) . . ?
C34 C35 C38 122.3(5) . . ?
C36 C35 C38 118.6(5) . . ?
O3 C36 C31 119.8(5) . . ?
O3 C36 C35 120.4(5) . . ?
C31 C36 C35 119.8(5) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 110.3(5) . . ?
C35 C38 H38A 109.6 . . ?
N4 C38 H38A 109.6 . . ?
C35 C38 H38B 109.6 . . ?
N4 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N4 C39 C40 110.1(5) . . ?
N4 C39 C44 112.9(5) . . ?
C40 C39 C44 110.6(5) . . ?
N4 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C44 C39 H39 107.7 . . ?
C41 C40 C39 112.0(6) . . ?
C41 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 109.4(5) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.3(6) . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 113.3(6) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N5 C44 C43 110.3(5) . . ?
N5 C44 C39 107.5(5) . . ?
C43 C44 C39 111.8(5) . . ?
N5 C44 H44 109.1 . . ?
C43 C44 H44 109.1 . . ?
C39 C44 H44 109.1 . . ?
N5 C45 C3 114.4(5) . . ?
N5 C45 H45A 108.7 . . ?
C3 C45 H45A 108.7 . . ?
N5 C45 H45B 108.7 . . ?
C3 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Sm1 128.3(3) . . ?
C46 O5 Sm2 148.8(3) . . ?
C46 O5 Sm2 94.8(3) . 2_656 ?
Sm2 O5 Sm2 116.24(13) . 2_656 ?
C46 O6 Sm2 95.9(3) . 2_656 ?
O4 C46 O6 121.8(4) . . ?
O4 C46 O5 121.9(4) . . ?
O6 C46 O5 116.3(4) . . ?
O4 C46 Sm2 175.8(5) . 2_656 ?
O6 C46 Sm2 57.8(2) . 2_656 ?
O5 C46 Sm2 58.7(2) . 2_656 ?
Sm1 O1W H1W1 109.4 . . ?
Sm1 O1W H1W2 109.4 . . ?
H1W1 O1W H1W2 109.5 . . ?
Sm2 O3W H3W1 102.2 . . ?
Sm2 O3W H3W2 111.3 . . ?
H3W1 O3W H3W2 104.7 . . ?
N7 O10 Sm2 145.8(5) . . ?
O10 N7 O11 119.4(8) . . ?
O10 N7 O12 120.9(8) . . ?
O11 N7 O12 119.7(8) . . ?
O13 N8 O15 121.8(10) . . ?
O13 N8 O14 119.0(10) . . ?
O15 N8 O14 119.2(9) . . ?
C1M O1M H1M 109.1 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
Sm2 O2W H2W1 109.4 . . ?
Sm2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3MB O3MB H3MB 109.5 . . ?
O3MB C3MB H3M4 109.5 . . ?
O3MB C3MB H3M5 109.5 . . ?
H3M4 C3MB H3M5 109.5 . . ?
O3MB C3MB H3M6 109.5 . . ?
H3M4 C3MB H3M6 109.5 . . ?
H3M5 C3MB H3M6 109.5 . . ?
N6A O7A Sm2 141.9(7) . . ?
O7A N6A O9A 120.3(5) . . ?
O7A N6A O8A 119.4(5) . . ?
O9A N6A O8A 119.5(5) . . ?
C4MD O4MD H4MD 109.5 . . ?
O4MD C4MD H4MX 109.5 . . ?
O4MD C4MD H4MY 109.5 . . ?
H4MX C4MD H4MY 109.5 . . ?
O4MD C4MD H4MZ 109.5 . . ?
H4MX C4MD H4MZ 109.5 . . ?
H4MY C4MD H4MZ 109.5 . . ?
C2MB O2MB H2MB 108.4 . . ?
O2MB C2MB H2M4 109.5 . . ?
O2MB C2MB H2M5 109.5 . . ?
H2M4 C2MB H2M5 109.5 . . ?
O2MB C2MB H2M6 109.5 . . ?
H2M4 C2MB H2M6 109.5 . . ?
H2M5 C2MB H2M6 109.5 . . ?
H5W1 O5W H5W2 104.7 . . ?
C2MC O2MC H2MC 109.5 . . ?
O2MC C2MC H2M7 109.5 . . ?
O2MC C2MC H2M8 109.5 . . ?
H2M7 C2MC H2M8 109.5 . . ?
O2MC C2MC H2M9 109.5 . . ?
H2M7 C2MC H2M9 109.5 . . ?
H2M8 C2MC H2M9 109.5 . . ?
C3MA O3MA H3MA 111.0 . . ?
O3MA C3MA H3M1 109.8 . . ?
O3MA C3MA H3M2 109.3 . . ?
H3M1 C3MA H3M2 109.5 . . ?
O3MA C3MA H3M3 109.3 . . ?
H3M1 C3MA H3M3 109.5 . . ?
H3M2 C3MA H3M3 109.5 . . ?
N6B O7B Sm2 145.9(13) . . ?
O7B N6B O9B 122.8(12) . . ?
O7B N6B O8B 117.2(11) . . ?
O9B N6B O8B 119.3(12) . . ?
C4MC O4MC H4MC 109.5 . . ?
O4MC C4MC H4M7 109.5 . . ?
O4MC C4MC H4M8 109.5 . . ?
H4M7 C4MC H4M8 109.5 . . ?
O4MC C4MC H4M9 109.5 . . ?
H4M7 C4MC H4M9 109.5 . . ?
H4M8 C4MC H4M9 109.5 . . ?
C2MA O2MA H2MA 109.2 . . ?
O2MA C2MA H2M1 109.5 . . ?
O2MA C2MA H2M2 109.5 . . ?
H2M1 C2MA H2M2 109.5 . . ?
O2MA C2MA H2M3 109.5 . . ?
H2M1 C2MA H2M3 109.5 . . ?
H2M2 C2MA H2M3 109.5 . . ?
C4MA O4MA H4MA 109.4 . . ?
O4MA C4MA H4M1 109.5 . . ?
O4MA C4MA H4M2 109.5 . . ?
H4M1 C4MA H4M2 109.5 . . ?
O4MA C4MA H4M3 109.5 . . ?
H4M1 C4MA H4M3 109.5 . . ?
H4M2 C4MA H4M3 109.5 . . ?
H4W1 O4W H4W2 104.6 . . ?
C4MB O4MB H4MB 109.0 . . ?
O4MB C4MB H4M4 109.5 . . ?
O4MB C4MB H4M5 110.2 . . ?
H4M4 C4MB H4M5 109.5 . . ?
O4MB C4MB H4M6 108.7 . . ?
H4M4 C4MB H4M6 109.5 . . ?
H4M5 C4MB H4M6 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.284(4) . ?
Sm1 O2B 2.317(4) . ?
Sm1 O2A 2.317(4) . ?
Sm1 O4 2.378(4) . ?
Sm1 O3 2.390(4) . ?
Sm1 O1W 2.440(4) . ?
Sm1 N1A 2.640(5) . ?
Sm1 N1B 2.640(5) . ?
Sm1 N9 2.649(5) . ?
Sm1 N4 2.837(5) . ?
Sm1 Sm2 3.8778(11) . ?
Sm2 O3 2.367(4) . ?
Sm2 O5 2.402(3) . ?
Sm2 O2B 2.446(4) . ?
Sm2 O2A 2.446(4) . ?
Sm2 O6 2.460(3) 2_656 ?
Sm2 O5 2.481(3) 2_656 ?
Sm2 O7B 2.496(5) . ?
Sm2 O7A 2.496(5) . ?
Sm2 O2W 2.496(5) . ?
Sm2 O3W 2.549(5) . ?
Sm2 O10 2.549(5) . ?
Sm2 N3 2.602(5) . ?
O1 C2 1.338(7) . ?
O3 C36 1.347(7) . ?
N3 C29 1.487(7) . ?
N3 C30 1.496(7) . ?
N3 H3N 1.0000 . ?
N4 C39 1.484(7) . ?
N4 C38 1.500(7) . ?
N4 H4N 1.0000 . ?
N5 C44 1.497(8) . ?
N5 C45 1.504(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.490(7) . ?
N9 C1 1.497(7) . ?
N9 H9N 1.0000 . ?
C1 C7 1.505(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.407(8) . ?
C2 C7 1.413(8) . ?
C3 C4 1.387(8) . ?
C3 C45 1.507(8) . ?
C4 C5 1.388(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(8) . ?
C5 C8 1.507(7) . ?
C6 C7 1.385(8) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.512(8) . ?
C9 C14 1.548(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.543(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.508(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.535(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1B 1.486(7) . ?
C14 N1A 1.486(7) . ?
C14 H14 1.0000 . ?
N1A C15A 1.486(10) . ?
N1A H1A1 1.0000 . ?
N2A C23A 1.482(11) . ?
N2A C24 1.491(7) . ?
N2A H2A 0.9999 . ?
O2A C21A 1.362(10) . ?
C15A C16A 1.510(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.386(12) . ?
C16A C21A 1.405(11) . ?
C17A C18A 1.411(13) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.373(14) . ?
C18A C22A 1.504(12) . ?
C19A C20A 1.420(12) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.407(11) . ?
C20A C23A 1.475(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N1B C15B 1.479(10) . ?
N1B H1B1 1.0000 . ?
N2B C24 1.491(7) . ?
N2B C23B 1.497(10) . ?
N2B H2B 1.0000 . ?
O2B C21B 1.351(10) . ?
C15B C16B 1.512(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.375(11) . ?
C16B C21B 1.398(10) . ?
C17B C18B 1.407(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.378(13) . ?
C18B C22B 1.504(11) . ?
C19B C20B 1.418(12) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.408(10) . ?
C20B C23B 1.476(11) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24 C25 1.513(8) . ?
C24 C29 1.518(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.530(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.540(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.489(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.395(8) . ?
C31 C36 1.408(8) . ?
C32 C33 1.381(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(10) . ?
C33 C37 1.503(10) . ?
C34 C35 1.396(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(8) . ?
C35 C38 1.487(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(8) . ?
C39 C44 1.535(8) . ?
C39 H39 1.0000 . ?
C40 C41 1.525(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.524(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.509(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.268(6) . ?
O5 C46 1.292(6) . ?
O6 C46 1.289(6) . ?
O1W H1W1 0.8402 . ?
O1W H1W2 0.8400 . ?
O3W H3W1 0.8401 . ?
O3W H3W2 0.8401 . ?
O10 N7 1.272(8) . ?
O11 N7 1.276(8) . ?
O12 N7 1.282(8) . ?
O13 N8 1.237(13) . ?
O14 N8 1.286(11) . ?
O15 N8 1.255(13) . ?
O1M C1M 1.441(10) . ?
O1M H1M 0.8402 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2W H2W1 0.8400 . ?
O2W H2W2 0.8401 . ?
O3MB C3MB 1.408(15) . ?
O3MB H3MB 0.8400 . ?
C3MB H3M4 0.9800 . ?
C3MB H3M5 0.9800 . ?
C3MB H3M6 0.9800 . ?
O7A N6A 1.2798(15) . ?
O8A N6A 1.2803(15) . ?
O9A N6A 1.2802(15) . ?
O4MD C4MD 1.416(12) . ?
O4MD H4MD 0.8400 . ?
C4MD H4MX 0.9800 . ?
C4MD H4MY 0.9800 . ?
C4MD H4MZ 0.9800 . ?
O2MB C2MB 1.419(7) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O5W H5W1 0.8399 . ?
O5W H5W2 0.8403 . ?
O2MC C2MC 1.419(7) . ?
O2MC H2MC 0.8400 . ?
C2MC H2M7 0.9800 . ?
C2MC H2M8 0.9800 . ?
C2MC H2M9 0.9800 . ?
O3MA C3MA 1.417(15) . ?
O3MA H3MA 0.9609 . ?
C3MA H3M1 0.9800 . ?
C3MA H3M2 0.9800 . ?
C3MA H3M3 0.9800 . ?
O7B N6B 1.276(7) . ?
O8B N6B 1.282(7) . ?
O9B N6B 1.281(7) . ?
O4MC C4MC 1.420(12) . ?
O4MC H4MC 0.8400 . ?
C4MC H4M7 0.9800 . ?
C4MC H4M8 0.9800 . ?
C4MC H4M9 0.9800 . ?
O2MA C2MA 1.419(7) . ?
O2MA H2MA 0.8401 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O4MA C4MA 1.415(11) . ?
O4MA H4MA 0.8401 . ?
C4MA H4M1 0.9800 . ?
C4MA H4M2 0.9800 . ?
C4MA H4M3 0.9800 . ?
O4W H4W1 0.8409 . ?
O4W H4W2 0.8408 . ?
O4MB C4MB 1.434(12) . ?
O4MB H4MB 0.8401 . ?
C4MB H4M4 0.9800 . ?
C4MB H4M5 0.9800 . ?
C4MB H4M6 0.9800 . ?
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
_geom_hbond_publ_flag
N1A^e H1A1^e O4MA^e 1.00 2.35 3.31(3) 160.5 2_656 yes
N1B^d H1B1^d O4MC^d 1.00 2.39 3.32(4) 155.5 2_656 yes
N2A^e H2A^e O9A^b 1.00 1.92 2.86(3) 156.1 . yes
N2A^e H2A^e O6W^a 1.00 2.29 3.28(3) 171.0 . yes
N2B^d H2B^d O9B^d 1.00 2.11 3.04(3) 153.9 . yes
N2B^d H2B^d O6X^c 1.00 2.41 3.39(4) 164.4 . yes
N3 H3N O12^b 1.00 2.04 2.989(13) 158.1 . yes
N3 H3N O3X^a 1.00 2.48 3.46(6) 168.9 . yes
N5 H5A O1 0.91 2.08 2.697(6) 124.0 . yes
N5 H5B O14 0.91 2.08 2.861(8) 143.0 . yes
N9 H9N O1M 1.00 2.17 3.141(7) 163.7 . yes
C27 H27A O7W^a 0.99 2.52 3.35(4) 141.7 . yes
C29 H29 O6 1.00 2.32 3.086(6) 132.4 2_656 yes
C37 H37A O14 0.98 2.51 3.342(13) 142.7 . yes
C40 H40A O4X^e 0.99 2.52 3.36(3) 142.1 3 yes
O1M H1M O5X^b 0.84 1.82 2.66(2) 171.3 4_647 yes
O1M H1M O5W^c 0.84 1.92 2.75(3) 172.9 4_647 yes
O2MC^c H2MC^c O13 0.84 2.04 2.61(6) 124.5 . yes
O2MC^c H2MC^c O14 0.84 1.83 2.66(6) 167.3 . yes
C2MC^c H2M9^c O13 0.98 2.31 2.83(5) 112.0 . yes
O2MB^b H2MB^b O13 0.84 2.08 2.84(2) 151.2 . yes
O3MA^c H3MA^c O6X^c 0.96 1.88 2.48(5) 117.7 . yes
O3MB^a H3MB^a O6W^a 0.84 2.09 2.62(4) 120.6 . yes
C3MB^a H3M4^a O6 0.98 2.45 3.38(12) 158.3 3_445 yes
C3MB^a H3M6^a O6W^a 0.98 1.81 2.54(12) 128.8 . yes
O4MA^e H4MA^e O4 0.84 2.27 2.91(3) 133.5 2_656 yes
O4MA^e H4MA^e O6 0.84 2.32 2.88(3) 124.5 2_656 yes
C4MA^e H4M1^e O6 0.98 2.02 2.80(2) 134.9 2_656 yes
C4MA^e H4M3^e O4X^e 0.98 2.07 2.89(6) 139.4 4_556 yes
O4MB^f H4MB^f O6 0.84 2.04 2.78(3) 145.9 2_656 yes
O4MC^d H4MC^d O6 0.84 2.03 2.87(4) 176.1 2_656 yes
C4MC^d H4M8^d O9B^d 0.98 2.06 2.92(7) 145.6 . yes
O4MD^b H4MD^b O9A^b 0.84 1.66 2.49(5) 166.2 . yes
O1W H1W1 O4X^e 0.84 1.88 2.50(3) 130.1 3 yes
O1W H1W1 O4W^f 0.84 2.07 2.711(15) 132.9 3 yes
O1W H1W2 O1M 0.84 1.86 2.673(7) 162.7 . yes
O2W^a H2W1^a O7A^b 0.84 2.08 2.80(1) 143.9 2_656 yes
O2W^a H2W1^a O7B^d 0.84 2.08 2.80(1) 143.9 2_656 yes
O2W^a H2W2^a O6W^a 0.84 2.09 2.87(3) 154.8 . yes
O3W^a H3W2^a O10^b 0.84 1.91 2.71(1) 159.1 2_656 yes
O4W^f H4W1^f O4MB^f 0.84 1.96 2.72(4) 149.8 4_546 yes
O4W^f H4W2^f O9W^f 0.84 2.18 2.86(4) 137.7 . yes
O5W^c H5W2^c O2MC^c 0.84 2.27 3.03(5) 151.0 . yes
O5W^c H5W2^c O2MC^c 0.84 1.94 2.53(6) 126.4 2_657 yes
O5W^c H5W1^c O14 0.84 2.51 3.01(3) 119.3 . yes
