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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/7/71/36/7713662.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_7713662
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
'[Gd4, (C45 H64 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4], (N O3)2, 9.7(C H4 O), 3.2(H2 O)'
_chemical_formula_sum            'C101.7 H181.2 Gd4 N16 O40.9'
_chemical_formula_weight         2911.62
_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                 104.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.967(4)
_cell_length_b                   16.817(3)
_cell_length_c                   19.356(4)
_cell_measurement_reflns_used    14462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8450
_cell_measurement_theta_min      3.5640
_cell_volume                     6297(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                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25214
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_min         3.306
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.164
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.591
_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    1.536
_exptl_crystal_description       block
_exptl_crystal_F_000             2973
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 5747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         14375
_refine_ls_number_restraints     621
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+10.4707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                13286
_reflns_number_total             14375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01948a2.cif
_cod_data_source_block           wydrgd2a
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C101.70 H181.20 Gd4 N16 O40.90'
_cod_database_code               7713662
_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   0.468
_shelx_estimated_absorpt_t_max   0.690
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
Gd1 Gd 0.60815(2) 0.36882(5) 0.73597(2) 0.01184(5) Uani 1 1 d . . . . .
Gd2 Gd 0.44680(2) 0.36597(5) 0.57912(2) 0.01077(5) Uani 1 1 d . . . . .
O1 O 0.5664(2) 0.4229(2) 0.82439(17) 0.0168(7) Uani 1 1 d . . . . .
O3 O 0.5136(2) 0.4450(2) 0.6711(2) 0.0120(8) Uani 1 1 d . . . . .
N3 N 0.3557(3) 0.4438(3) 0.6266(3) 0.0155(10) Uani 1 1 d . . . . .
H3N H 0.345525 0.493952 0.598207 0.019 Uiso 1 1 calc R U . . .
N4 N 0.6563(2) 0.5258(3) 0.7281(2) 0.0162(9) Uani 1 1 d . . . . .
H4N H 0.695890 0.514464 0.706361 0.019 Uiso 1 1 calc R U . . .
N5 N 0.5998(2) 0.5766(2) 0.8492(2) 0.0195(9) Uani 1 1 d . . . . .
H5A H 0.577903 0.543488 0.813569 0.023 Uiso 1 1 calc R U . . .
H5B H 0.587881 0.627157 0.834425 0.023 Uiso 1 1 calc R U . . .
N9 N 0.6309(2) 0.2644(2) 0.8401(2) 0.0173(9) Uani 1 1 d . . . . .
H9N H 0.670972 0.286012 0.877079 0.021 Uiso 1 1 calc R U . . .
C1 C 0.5722(3) 0.2647(3) 0.8740(3) 0.0196(10) Uani 1 1 d . . . . .
H1A H 0.572253 0.214934 0.901287 0.023 Uiso 1 1 calc R U . . .
H1B H 0.528162 0.267612 0.836838 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5759(3) 0.4128(3) 0.8947(3) 0.0151(10) Uani 1 1 d . . . . .
C3 C 0.5826(3) 0.4776(3) 0.9411(3) 0.0171(10) Uani 1 1 d . . . . .
C4 C 0.5936(3) 0.4650(3) 1.0146(3) 0.0199(11) Uani 1 1 d . . . . .
H4 H 0.599600 0.509500 1.045730 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5960(3) 0.3886(3) 1.0431(3) 0.0223(12) Uani 1 1 d . . . . .
C6 C 0.5877(3) 0.3249(3) 0.9967(3) 0.0194(11) Uani 1 1 d . . . . .
H6 H 0.588486 0.272509 1.015239 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5781(3) 0.3354(3) 0.9234(3) 0.0181(11) Uani 1 1 d . . . . .
C8 C 0.6069(3) 0.3760(5) 1.1230(2) 0.0282(13) Uani 1 1 d . . . . .
H8A H 0.654347 0.390710 1.147417 0.042 Uiso 1 1 calc R U . . .
H8B H 0.599027 0.319965 1.132376 0.042 Uiso 1 1 calc R U . . .
H8C H 0.574353 0.409253 1.140556 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6525(3) 0.1829(3) 0.8241(3) 0.0192(11) Uani 1 1 d . . . . .
H9 H 0.610689 0.152016 0.799174 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6890(4) 0.1389(3) 0.8919(3) 0.0279(13) Uani 1 1 d . . . . .
H10A H 0.655850 0.130595 0.921740 0.033 Uiso 1 1 calc R U . . .
H10B H 0.727208 0.172338 0.919246 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7180(4) 0.0584(4) 0.8769(3) 0.0365(16) Uani 1 1 d . . . . .
H11A H 0.742770 0.033488 0.922366 0.044 Uiso 1 1 calc R U . . .
H11B H 0.679617 0.022798 0.853433 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7672(4) 0.0687(4) 0.8291(3) 0.0328(14) Uani 1 1 d . . . . .
H12A H 0.784490 0.016173 0.818229 0.039 Uiso 1 1 calc R U . . .
H12B H 0.807362 0.101297 0.853700 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7293(3) 0.1098(3) 0.7596(3) 0.0253(12) Uani 1 1 d . . . . .
H13A H 0.761383 0.116709 0.728458 0.030 Uiso 1 1 calc R U . . .
H13B H 0.690481 0.075815 0.734154 0.030 Uiso 1 1 calc R U . . .
C14 C 0.7015(3) 0.1905(3) 0.7745(3) 0.0196(11) Uani 1 1 d . . . . .
H14 H 0.742209 0.221777 0.801376 0.024 Uiso 1 1 calc R U . A 1
N1A N 0.6692(2) 0.2382(3) 0.7105(2) 0.0143(8) Uani 0.63(2) 1 d D U P B 2
H1A1 H 0.709106 0.257095 0.692240 0.017 Uiso 0.63(2) 1 calc R U P B 2
N2A N 0.3650(3) 0.2790(3) 0.6414(3) 0.0178(10) Uani 0.63(2) 1 d D U P B 2
H2A H 0.346769 0.235714 0.606366 0.021 Uiso 0.63(2) 1 calc R U P B 2
O2A O 0.5192(2) 0.2893(2) 0.6756(2) 0.0147(9) Uani 0.63(2) 1 d D U P B 2
C15A C 0.6264(6) 0.1903(8) 0.6503(5) 0.0148(16) Uani 0.63(2) 1 d D U P B 2
H15A H 0.612104 0.224294 0.607383 0.018 Uiso 0.63(2) 1 calc R U P B 2
H15B H 0.654402 0.145931 0.638886 0.018 Uiso 0.63(2) 1 calc R U P B 2
C16A C 0.5637(5) 0.1577(5) 0.6691(4) 0.0156(15) Uani 0.63(2) 1 d D U P B 2
C17A C 0.5545(5) 0.0763(5) 0.6743(7) 0.0198(18) Uani 0.63(2) 1 d D U P B 2
H17A H 0.588037 0.041080 0.664190 0.024 Uiso 0.63(2) 1 calc R U P B 2
C18A C 0.4979(6) 0.0452(5) 0.6937(7) 0.0231(18) Uani 0.63(2) 1 d D U P B 2
C19A C 0.4475(5) 0.0974(5) 0.7057(7) 0.0211(18) Uani 0.63(2) 1 d D U P B 2
H19A H 0.408335 0.076558 0.719166 0.025 Uiso 0.63(2) 1 calc R U P B 2
C20A C 0.4534(5) 0.1801(5) 0.6984(7) 0.0195(16) Uani 0.63(2) 1 d D U P B 2
C21A C 0.5128(6) 0.2096(4) 0.6811(9) 0.0159(16) Uani 0.63(2) 1 d D U P B 2
C22A C 0.4914(7) -0.0446(5) 0.7019(9) 0.037(3) Uani 0.63(2) 1 d D U P B 2
H22A H 0.521640 -0.071947 0.676659 0.056 Uiso 0.63(2) 1 calc R U P B 2
H22B H 0.443393 -0.060775 0.681689 0.056 Uiso 0.63(2) 1 calc R U P B 2
H22C H 0.504990 -0.058715 0.752575 0.056 Uiso 0.63(2) 1 calc R U P B 2
C23A C 0.3999(7) 0.2362(7) 0.7080(5) 0.0197(17) Uani 0.63(2) 1 d D U P B 2
H23A H 0.421307 0.275754 0.744764 0.024 Uiso 0.63(2) 1 calc R U P B 2
H23B H 0.364641 0.206720 0.725899 0.024 Uiso 0.63(2) 1 calc R U P B 2
N1B N 0.6692(2) 0.2382(3) 0.7105(2) 0.0143(8) Uani 0.37(2) 1 d D U P B 1
H1B1 H 0.709535 0.257745 0.693302 0.017 Uiso 0.37(2) 1 calc R U P B 1
N2B N 0.3650(3) 0.2790(3) 0.6414(3) 0.0178(10) Uani 0.37(2) 1 d D U P B 1
H2B H 0.345463 0.238198 0.604302 0.021 Uiso 0.37(2) 1 calc R U P B 1
O2B O 0.5192(2) 0.2893(2) 0.6756(2) 0.0147(9) Uani 0.37(2) 1 d D U P B 1
C15B C 0.6267(9) 0.1932(14) 0.6478(8) 0.015(2) Uani 0.37(2) 1 d D U P B 1
H15C H 0.614491 0.229600 0.606317 0.017 Uiso 0.37(2) 1 calc R U P B 1
H15D H 0.655256 0.149821 0.635528 0.017 Uiso 0.37(2) 1 calc R U P B 1
C16B C 0.5620(7) 0.1585(7) 0.6600(6) 0.0155(19) Uani 0.37(2) 1 d D U P B 1
C17B C 0.5490(8) 0.0770(7) 0.6562(11) 0.019(2) Uani 0.37(2) 1 d D U P B 1
H17B H 0.582570 0.042773 0.644686 0.023 Uiso 0.37(2) 1 calc R U P B 1
C18B C 0.4899(9) 0.0434(7) 0.6683(12) 0.023(2) Uani 0.37(2) 1 d D U P B 1
C19B C 0.4403(9) 0.0944(7) 0.6839(11) 0.023(2) Uani 0.37(2) 1 d D U P B 1
H19B H 0.398601 0.072967 0.691411 0.027 Uiso 0.37(2) 1 calc R U P B 1
C20B C 0.4514(7) 0.1769(7) 0.6887(12) 0.019(2) Uani 0.37(2) 1 d D U P B 1
C21B C 0.5114(10) 0.2091(5) 0.6749(15) 0.0158(19) Uani 0.37(2) 1 d D U P B 1
C22B C 0.4778(11) -0.0464(7) 0.6650(14) 0.033(4) Uani 0.37(2) 1 d D U P B 1
H22D H 0.515834 -0.072948 0.698944 0.049 Uiso 0.37(2) 1 calc R U P B 1
H22E H 0.475571 -0.065608 0.616721 0.049 Uiso 0.37(2) 1 calc R U P B 1
H22F H 0.434100 -0.058302 0.677389 0.049 Uiso 0.37(2) 1 calc R U P B 1
C23B C 0.3982(11) 0.2299(12) 0.7040(7) 0.021(2) Uani 0.37(2) 1 d D U P B 1
H23C H 0.419638 0.265230 0.744350 0.025 Uiso 0.37(2) 1 calc R U P B 1
H23D H 0.362534 0.197557 0.718474 0.025 Uiso 0.37(2) 1 calc R U P B 1
C24 C 0.3016(3) 0.3195(3) 0.6525(3) 0.0212(11) Uani 1 1 d . . . . .
H24 H 0.309737 0.331488 0.704560 0.025 Uiso 1 1 calc R U . B 1
C25 C 0.2368(3) 0.2677(4) 0.6311(4) 0.0243(14) Uani 1 1 d . . . . .
H25A H 0.228062 0.254187 0.579869 0.029 Uiso 1 1 calc R U . . .
H25B H 0.244681 0.217445 0.658604 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1739(3) 0.3095(4) 0.6446(4) 0.0345(14) Uani 1 1 d . . . . .
H26A H 0.179802 0.316282 0.696608 0.041 Uiso 1 1 calc R U . . .
H26B H 0.132323 0.276389 0.626174 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1638(3) 0.3904(3) 0.6085(4) 0.0298(13) Uani 1 1 d . . . . .
H27A H 0.124602 0.418062 0.620889 0.036 Uiso 1 1 calc R U . . .
H27B H 0.152276 0.383130 0.556110 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2289(4) 0.4416(4) 0.6313(4) 0.0286(15) Uani 1 1 d . . . . .
H28A H 0.239172 0.451980 0.683263 0.034 Uiso 1 1 calc R U . . .
H28B H 0.221557 0.493332 0.606144 0.034 Uiso 1 1 calc R U . . .
C29 C 0.2901(3) 0.3973(3) 0.6131(3) 0.0178(10) Uani 1 1 d . . . . .
H29 H 0.276407 0.384746 0.560991 0.021 Uiso 1 1 calc R U . . .
C30 C 0.3850(3) 0.4673(3) 0.7026(3) 0.0164(11) Uani 1 1 d . . . . .
H30A H 0.409087 0.421410 0.729916 0.020 Uiso 1 1 calc R U . . .
H30B H 0.347302 0.484006 0.724362 0.020 Uiso 1 1 calc R U . . .
C31 C 0.4346(3) 0.5343(3) 0.7049(3) 0.0158(11) Uani 1 1 d . . . . .
C32 C 0.4180(3) 0.6120(3) 0.7204(3) 0.0235(11) Uani 1 1 d . . . . .
H32 H 0.376132 0.621149 0.734108 0.028 Uiso 1 1 calc R U . . .
C33 C 0.4607(3) 0.6764(3) 0.7166(3) 0.0269(13) Uani 1 1 d . . . . .
C34 C 0.5223(3) 0.6602(3) 0.6965(3) 0.0226(12) Uani 1 1 d . . . . .
H34 H 0.551886 0.703298 0.692388 0.027 Uiso 1 1 calc R U . . .
C35 C 0.5417(3) 0.5835(3) 0.6826(3) 0.0174(11) Uani 1 1 d . . . . .
C36 C 0.4969(3) 0.5199(3) 0.6861(3) 0.0129(11) Uani 1 1 d . . . . .
C37 C 0.4400(4) 0.7597(3) 0.7300(4) 0.0424(17) Uani 1 1 d . . . . .
H37A H 0.468556 0.797607 0.711634 0.064 Uiso 1 1 d R U . . .
H37B H 0.446524 0.767923 0.781413 0.064 Uiso 1 1 d R U . . .
H37C H 0.391212 0.767902 0.705813 0.064 Uiso 1 1 d R U . . .
C38 C 0.6090(3) 0.5662(3) 0.6664(3) 0.0165(11) Uani 1 1 d . . . . .
H38A H 0.630357 0.616412 0.655807 0.020 Uiso 1 1 calc R U . . .
H38B H 0.601579 0.531677 0.623736 0.020 Uiso 1 1 calc R U . . .
C39 C 0.6908(3) 0.5842(3) 0.7841(3) 0.0161(10) Uani 1 1 d . . . . .
H39 H 0.671791 0.637999 0.768197 0.019 Uiso 1 1 calc R U . . .
C40 C 0.7681(3) 0.5870(3) 0.7909(3) 0.0225(11) Uani 1 1 d . . . . .
H40A H 0.776394 0.601094 0.744038 0.027 Uiso 1 1 calc R U . . .
H40B H 0.787846 0.533480 0.803967 0.027 Uiso 1 1 calc R U . . .
C41 C 0.8051(4) 0.6466(4) 0.8463(3) 0.0308(14) Uani 1 1 d . . . . .
H41A H 0.787735 0.700861 0.832226 0.037 Uiso 1 1 calc R U . . .
H41B H 0.855301 0.645539 0.849325 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7922(4) 0.6254(4) 0.9189(3) 0.0357(15) Uani 1 1 d . . . . .
H42A H 0.812556 0.572737 0.934361 0.043 Uiso 1 1 calc R U . . .
H42B H 0.814906 0.665224 0.954804 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7155(4) 0.6237(4) 0.9147(3) 0.0303(14) Uani 1 1 d . . . . .
H43A H 0.696548 0.678067 0.904871 0.036 Uiso 1 1 calc R U . . .
H43B H 0.708464 0.606853 0.961383 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6757(3) 0.5679(3) 0.8573(3) 0.0183(11) Uani 1 1 d . . . . .
H44 H 0.689305 0.511923 0.871657 0.022 Uiso 1 1 calc R U . . .
C45 C 0.5712(3) 0.5605(3) 0.9129(3) 0.0214(11) Uani 1 1 d . . . . .
H45A H 0.592839 0.597990 0.951451 0.026 Uiso 1 1 calc R U . . .
H45B H 0.520944 0.571414 0.899666 0.026 Uiso 1 1 calc R U . . .
O4 O 0.65322(17) 0.38691(19) 0.63537(16) 0.0160(8) Uani 1 1 d . . . . .
O5 O 0.55587(14) 0.3695(3) 0.54905(13) 0.0143(5) Uani 1 1 d . . . . .
O6 O 0.65580(14) 0.3700(3) 0.52149(13) 0.0166(6) Uani 1 1 d . . . . .
C46 C 0.6222(2) 0.3756(3) 0.5699(2) 0.0132(9) Uani 1 1 d . . . . .
O1W O 0.72837(19) 0.3838(2) 0.79867(19) 0.0268(9) Uani 1 1 d . . . . .
H1W1 H 0.753223 0.358163 0.777263 0.040 Uiso 1 1 d R U . . .
H1W2 H 0.734311 0.366248 0.840379 0.040 Uiso 1 1 d R U . . .
O1M O 0.7703(3) 0.3326(3) 0.9339(2) 0.0394(11) Uani 1 1 d . . . . .
H1M H 0.803407 0.300337 0.944796 0.059 Uiso 1 1 calc R U . . .
C1M C 0.7692(4) 0.3806(5) 0.9937(3) 0.048(2) Uani 1 1 d . . . . .
H1M1 H 0.816001 0.400048 1.015306 0.072 Uiso 1 1 calc R U . . .
H1M2 H 0.752784 0.349016 1.028793 0.072 Uiso 1 1 calc R U . . .
H1M3 H 0.738199 0.425831 0.978494 0.072 Uiso 1 1 calc R U . . .
O15 O 0.6382(5) 0.7822(4) 0.8110(4) 0.086(2) Uani 1 1 d . . . . .
O14 O 0.5708(3) 0.7409(3) 0.8774(3) 0.0511(14) Uani 1 1 d . . . . .
O13 O 0.5878(3) 0.8690(5) 0.8612(3) 0.0843(19) Uani 1 1 d . . . . .
N8 N 0.5996(4) 0.7972(4) 0.8503(4) 0.0585(19) Uani 1 1 d . . . . .
O2W O 0.4446(3) 0.2298(2) 0.5314(2) 0.0180(10) Uani 0.5 1 d . . P B 1
H2W1 H 0.477109 0.224180 0.511364 0.027 Uiso 0.5 1 d R U P B 1
H2W2 H 0.406697 0.221992 0.501561 0.027 Uiso 0.5 1 d R U P B 1
O3M O 0.3472(6) 0.1141(5) 0.5308(6) 0.048(3) Uani 0.5 1 d D U P C 1
H3MB H 0.320043 0.134523 0.484995 0.072 Uiso 0.5 1 d R U P C 1
C3M C 0.3865(9) 0.0461(8) 0.5196(10) 0.065(4) Uani 0.5 1 d D U P C 1
H3M1 H 0.379421 0.036845 0.468262 0.097 Uiso 0.5 1 calc R U P C 1
H3M2 H 0.371365 -0.000695 0.541751 0.097 Uiso 0.5 1 calc R U P C 1
H3M3 H 0.435713 0.055723 0.540955 0.097 Uiso 0.5 1 calc R U P C 1
O7 O 0.4446(3) 0.2298(2) 0.5314(2) 0.0180(10) Uani 0.5 1 d D . P B 2
O8 O 0.4325(7) 0.1032(5) 0.4980(6) 0.038(3) Uani 0.5 1 d D U P B 2
O9 O 0.3463(5) 0.1663(8) 0.5241(7) 0.040(3) Uani 0.5 1 d D U P B 2
N6 N 0.4090(5) 0.1659(4) 0.5205(6) 0.026(2) Uani 0.5 1 d D U P B 2
O5W O 0.7595(6) 0.1492(6) 0.5799(5) 0.041(2) Uani 0.5 1 d . . P D 2
H5W1 H 0.776204 0.193564 0.595048 0.062 Uiso 0.5 1 d R U P D 2
H5W2 H 0.727012 0.160024 0.544298 0.062 Uiso 0.5 1 d R U P D 2
O7MA O 0.7742(12) 0.2966(11) 0.6053(14) 0.045(4) Uani 0.35 1 d D U P E 2
H7MA H 0.732843 0.291475 0.582323 0.067 Uiso 0.35 1 d R U P E 2
C7MA C 0.7965(8) 0.3725(11) 0.5956(10) 0.044(3) Uani 0.35 1 d D U P E 2
H7M1 H 0.813677 0.398136 0.642087 0.066 Uiso 0.35 1 calc R U P E 2
H7M2 H 0.757934 0.403443 0.566940 0.066 Uiso 0.35 1 calc R U P E 2
H7M3 H 0.833763 0.369808 0.570880 0.066 Uiso 0.35 1 calc R U P E 2
O2MB O 0.8946(15) 0.2543(16) 0.9694(17) 0.039(5) Uani 0.25 1 d D U P F 2
H2MB H 0.907932 0.265018 1.013018 0.059 Uiso 0.25 1 calc R U P F 2
C2MB C 0.8458(17) 0.1936(18) 0.9594(19) 0.060(6) Uani 0.25 1 d D U P F 2
H2M4 H 0.828222 0.188365 1.002169 0.090 Uiso 0.25 1 calc R U P F 2
H2M5 H 0.867326 0.143407 0.950651 0.090 Uiso 0.25 1 calc R U P F 2
H2M6 H 0.807511 0.206148 0.918341 0.090 Uiso 0.25 1 calc R U P F 2
O6MA O 0.9739(10) 0.3692(17) 0.9312(10) 0.041(4) Uiso 0.2 1 d D U P G 2
H6MA H 0.954105 0.326862 0.914379 0.062 Uiso 0.2 1 d R U P G 2
C6MA C 0.937(2) 0.4354(18) 0.895(2) 0.059(8) Uiso 0.2 1 d D U P G 2
H6M1 H 0.909243 0.459478 0.924396 0.089 Uiso 0.2 1 calc R U P G 2
H6M2 H 0.906838 0.417599 0.849579 0.089 Uiso 0.2 1 calc R U P G 2
H6M3 H 0.970022 0.474686 0.885406 0.089 Uiso 0.2 1 calc R U P G 2
O3W O 0.4471(3) 0.5060(2) 0.5319(2) 0.0207(10) Uani 0.5 1 d . U P B 1
H3W1 H 0.408531 0.515875 0.504006 0.031 Uiso 0.5 1 d R U P B 1
H3W2 H 0.478287 0.510453 0.509979 0.031 Uiso 0.5 1 d R U P B 1
O4MB O 0.3721(11) 0.6441(12) 0.5366(11) 0.045(4) Uiso 0.25 1 d D U P H 1
H4MB H 0.336385 0.663788 0.545101 0.067 Uiso 0.25 1 d R U P H 1
C4MB C 0.4134(14) 0.7080(14) 0.5227(17) 0.046(6) Uiso 0.25 1 d D U P H 1
H4M1 H 0.384648 0.755701 0.510461 0.070 Uiso 0.25 1 calc R U P H 1
H4M2 H 0.433190 0.694008 0.482743 0.070 Uiso 0.25 1 calc R U P H 1
H4M3 H 0.450713 0.718509 0.565165 0.070 Uiso 0.25 1 calc R U P H 1
O4X O 0.818(2) 0.407(2) 0.7285(17) 0.029(3) Uani 0.25 1 d . U P I 1
O5X O 0.7744(19) 0.1965(19) 0.5892(18) 0.043(8) Uiso 0.2 1 d . . P J 1
O5MB O 0.7728(17) 0.545(3) 0.6201(12) 0.050(3) Uani 0.25 1 d D U P K 1
H5MB H 0.775046 0.498754 0.637915 0.075 Uiso 0.25 1 calc R U P K 1
C5MB C 0.7404(18) 0.540(2) 0.5465(12) 0.060(5) Uani 0.25 1 d D U P K 1
H5M4 H 0.692243 0.557946 0.538330 0.090 Uiso 0.25 1 calc R U P K 1
H5M5 H 0.741569 0.485473 0.529932 0.090 Uiso 0.25 1 calc R U P K 1
H5M6 H 0.764841 0.574967 0.520093 0.090 Uiso 0.25 1 calc R U P K 1
O6MC O 0.921(2) 0.422(2) 0.838(2) 0.062(8) Uiso 0.15 1 d D U P L 1
H6MC H 0.894465 0.437305 0.800004 0.093 Uiso 0.15 1 d R U P L 1
C6MC C 0.954(3) 0.489(2) 0.876(3) 0.066(8) Uiso 0.15 1 d D U P L 1
H6M7 H 0.919792 0.527886 0.881658 0.098 Uiso 0.15 1 calc R U P L 1
H6M8 H 0.985040 0.512527 0.849277 0.098 Uiso 0.15 1 calc R U P L 1
H6M9 H 0.981655 0.472076 0.923173 0.098 Uiso 0.15 1 calc R U P L 1
O10 O 0.4471(3) 0.5060(2) 0.5319(2) 0.0207(10) Uani 0.5 1 d D U P B 2
O11 O 0.4421(6) 0.6319(5) 0.5036(6) 0.035(2) Uani 0.5 1 d D U P B 2
O12 O 0.3488(4) 0.5697(7) 0.5201(6) 0.034(2) Uani 0.5 1 d D U P B 2
N7 N 0.4123(4) 0.5700(4) 0.5187(6) 0.0219(18) Uani 0.5 1 d D U P B 2
O2MA O 0.8766(6) 0.2316(7) 0.9735(6) 0.025(2) Uani 0.5 1 d D U P M -1
H2MA H 0.897287 0.249799 1.013489 0.038 Uiso 0.5 1 d R U P M -1
C2MA C 0.9241(8) 0.2201(10) 0.9322(8) 0.053(3) Uani 0.5 1 d D U P M -1
H2M1 H 0.923411 0.266162 0.901082 0.079 Uiso 0.5 1 calc R U P M -1
H2M2 H 0.911694 0.172134 0.903065 0.079 Uiso 0.5 1 calc R U P M -1
H2M3 H 0.970525 0.213775 0.963577 0.079 Uiso 0.5 1 calc R U P M -1
O4MA O 0.3924(6) 0.7784(7) 0.5385(6) 0.063(3) Uani 0.5 1 d D U P N 2
H4MA H 0.398059 0.728946 0.541869 0.095 Uiso 0.5 1 d R U P N 2
C4MA C 0.4566(7) 0.8156(9) 0.5395(10) 0.066(3) Uani 0.5 1 d D U P N 2
H4M4 H 0.469234 0.851502 0.580558 0.099 Uiso 0.5 1 calc R U P N 2
H4M5 H 0.452257 0.846064 0.495442 0.099 Uiso 0.5 1 calc R U P N 2
H4M6 H 0.492420 0.774938 0.543190 0.099 Uiso 0.5 1 calc R U P N 2
O5MA O 0.7629(14) 0.537(2) 0.6025(12) 0.050(3) Uani 0.3 1 d D U P O 3
H5MA H 0.722192 0.541463 0.577411 0.075 Uiso 0.3 1 d R U P O 3
C5MA C 0.8060(14) 0.5096(18) 0.5592(14) 0.061(4) Uani 0.3 1 d D U P O 3
H5M1 H 0.845382 0.545710 0.563874 0.092 Uiso 0.3 1 calc R U P O 3
H5M2 H 0.779548 0.507910 0.509280 0.092 Uiso 0.3 1 calc R U P O 3
H5M3 H 0.822882 0.456096 0.574505 0.092 Uiso 0.3 1 calc R U P O 3
O6MD O 0.9244(18) 0.475(2) 0.842(2) 0.062(10) Uiso 0.15 1 d D . P P 3
H6MD H 0.938554 0.430344 0.833229 0.094 Uiso 0.15 1 d R U P P 3
C6MD C 0.981(2) 0.528(3) 0.867(3) 0.066(8) Uiso 0.15 1 d D . P P 3
H6MX H 0.984749 0.541211 0.916730 0.098 Uiso 0.15 1 calc R U P P 3
H6MY H 0.974029 0.576182 0.837849 0.098 Uiso 0.15 1 calc R U P P 3
H6MZ H 1.023865 0.501491 0.862557 0.098 Uiso 0.15 1 calc R U P P 3
O7MB O 0.7862(14) 0.3169(14) 0.5934(16) 0.040(4) Uani 0.3 1 d D U P Q 3
H7MB H 0.748560 0.339441 0.574619 0.059 Uiso 0.3 1 d R U P Q 3
C7MB C 0.7769(14) 0.2328(14) 0.5856(16) 0.046(4) Uani 0.3 1 d D U P Q 3
H7M4 H 0.802534 0.212883 0.552025 0.069 Uiso 0.3 1 calc R U P Q 3
H7M5 H 0.727673 0.220800 0.567412 0.069 Uiso 0.3 1 calc R U P Q 3
H7M6 H 0.794238 0.207003 0.632010 0.069 Uiso 0.3 1 calc R U P Q 3
O4W O 0.8131(8) 0.4200(9) 0.7096(6) 0.029(3) Uani 0.5 1 d . U P R 3
H4W1 H 0.842189 0.421310 0.749268 0.043 Uiso 0.5 1 d R U P R 3
H4W2 H 0.822666 0.378412 0.689946 0.043 Uiso 0.5 1 d R U P R 3
O6MB O 0.9930(14) 0.4185(16) 0.9296(13) 0.032(6) Uiso 0.15 1 d D . P S 4
H6MB H 1.032105 0.415226 0.920949 0.048 Uiso 0.15 1 d R U P S 4
C6MB C 0.941(2) 0.389(4) 0.871(2) 0.08(2) Uiso 0.15 1 d D . P S 4
H6M4 H 0.955851 0.397429 0.826758 0.114 Uiso 0.15 1 calc R U P S 4
H6M5 H 0.897725 0.416222 0.868434 0.114 Uiso 0.15 1 calc R U P S 4
H6M6 H 0.935396 0.331502 0.877543 0.114 Uiso 0.15 1 calc R U P S 4
O4Y O 0.839(2) 0.404(2) 0.762(2) 0.058(10) Uiso 0.15 1 d . . P T 4
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'
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
O1 Gd1 O2B 103.59(16) . . ?
O1 Gd1 O2A 103.59(16) . . ?
O1 Gd1 O4 148.95(11) . . ?
O2B Gd1 O4 93.43(14) . . ?
O2A Gd1 O4 93.43(14) . . ?
O1 Gd1 O3 77.87(14) . . ?
O2B Gd1 O3 68.33(9) . . ?
O2A Gd1 O3 68.33(9) . . ?
O4 Gd1 O3 84.80(14) . . ?
O1 Gd1 O1W 94.80(13) . . ?
O2B Gd1 O1W 149.49(14) . . ?
O2A Gd1 O1W 149.49(14) . . ?
O4 Gd1 O1W 82.34(12) . . ?
O3 Gd1 O1W 140.46(14) . . ?
O1 Gd1 N1A 138.85(12) . . ?
O2A Gd1 N1A 75.71(15) . . ?
O4 Gd1 N1A 70.25(12) . . ?
O3 Gd1 N1A 134.53(13) . . ?
O1W Gd1 N1A 74.43(13) . . ?
O1 Gd1 N1B 138.85(12) . . ?
O2B Gd1 N1B 75.71(15) . . ?
O4 Gd1 N1B 70.25(12) . . ?
O3 Gd1 N1B 134.53(13) . . ?
O1W Gd1 N1B 74.43(13) . . ?
O1 Gd1 N9 73.49(12) . . ?
O2B Gd1 N9 88.09(14) . . ?
O2A Gd1 N9 88.09(14) . . ?
O4 Gd1 N9 133.69(12) . . ?
O3 Gd1 N9 137.10(15) . . ?
O1W Gd1 N9 73.91(13) . . ?
N1A Gd1 N9 65.36(13) . . ?
N1B Gd1 N9 65.36(13) . . ?
O1 Gd1 N4 81.95(13) . . ?
O2B Gd1 N4 138.29(14) . . ?
O2A Gd1 N4 138.29(14) . . ?
O4 Gd1 N4 68.29(12) . . ?
O3 Gd1 N4 72.77(14) . . ?
O1W Gd1 N4 67.73(12) . . ?
N1A Gd1 N4 126.35(15) . . ?
N1B Gd1 N4 126.35(15) . . ?
N9 Gd1 N4 132.00(13) . . ?
O1 Gd1 Gd2 102.02(9) . . ?
O2B Gd1 Gd2 36.81(10) . . ?
O2A Gd1 Gd2 36.81(10) . . ?
O4 Gd1 Gd2 76.46(8) . . ?
O3 Gd1 Gd2 35.42(10) . . ?
O1W Gd1 Gd2 158.65(9) . . ?
N1A Gd1 Gd2 100.32(9) . . ?
N1B Gd1 Gd2 100.32(9) . . ?
N9 Gd1 Gd2 123.39(10) . . ?
N4 Gd1 Gd2 101.48(9) . . ?
O3 Gd2 O5 77.89(15) . . ?
O3 Gd2 O2B 66.45(9) . . ?
O5 Gd2 O2B 78.21(15) . . ?
O3 Gd2 O2A 66.45(9) . . ?
O5 Gd2 O2A 78.21(15) . . ?
O3 Gd2 O6 142.21(16) . 2_656 ?
O5 Gd2 O6 115.99(9) . 2_656 ?
O2B Gd2 O6 147.76(16) . 2_656 ?
O3 Gd2 O7 139.66(15) . . ?
O5 Gd2 O7 82.23(16) . . ?
O2A Gd2 O7 75.35(15) . . ?
O6 Gd2 O7 78.13(16) 2_656 . ?
O3 Gd2 O2W 139.66(15) . . ?
O5 Gd2 O2W 82.23(16) . . ?
O2B Gd2 O2W 75.35(15) . . ?
O6 Gd2 O2W 78.13(16) 2_656 . ?
O3 Gd2 O5 127.87(15) . 2_656 ?
O5 Gd2 O5 63.20(10) . 2_656 ?
O2B Gd2 O5 130.22(15) . 2_656 ?
O6 Gd2 O5 52.82(9) 2_656 2_656 ?
O2W Gd2 O5 69.62(16) . 2_656 ?
O3 Gd2 O10 72.28(15) . . ?
O5 Gd2 O10 78.77(16) . . ?
O2A Gd2 O10 135.94(16) . . ?
O6 Gd2 O10 76.30(16) 2_656 . ?
O7 Gd2 O10 137.03(9) . . ?
O5 Gd2 O10 67.41(16) 2_656 . ?
O3 Gd2 O3W 72.28(15) . . ?
O5 Gd2 O3W 78.77(16) . . ?
O2B Gd2 O3W 135.94(16) . . ?
O6 Gd2 O3W 76.30(16) 2_656 . ?
O2W Gd2 O3W 137.03(9) . . ?
O5 Gd2 O3W 67.41(16) 2_656 . ?
O3 Gd2 N3 76.24(16) . . ?
O5 Gd2 N3 146.83(16) . . ?
O2B Gd2 N3 109.40(16) . . ?
O2A Gd2 N3 109.40(16) . . ?
O6 Gd2 N3 75.27(13) 2_656 . ?
O7 Gd2 N3 130.83(16) . . ?
O2W Gd2 N3 130.83(16) . . ?
O5 Gd2 N3 120.18(14) 2_656 . ?
O10 Gd2 N3 73.83(15) . . ?
O3W Gd2 N3 73.83(15) . . ?
O3 Gd2 N2A 105.14(16) . . ?
O5 Gd2 N2A 144.44(16) . . ?
O2A Gd2 N2A 71.24(16) . . ?
O6 Gd2 N2A 83.72(14) 2_656 . ?
O7 Gd2 N2A 72.92(16) . . ?
O5 Gd2 N2A 126.80(15) 2_656 . ?
O10 Gd2 N2A 136.45(16) . . ?
N3 Gd2 N2A 63.74(12) . . ?
C2 O1 Gd1 136.9(3) . . ?
C36 O3 Gd2 124.4(3) . . ?
C36 O3 Gd1 126.6(3) . . ?
Gd2 O3 Gd1 108.90(16) . . ?
C29 N3 C30 115.1(5) . . ?
C29 N3 Gd2 109.6(3) . . ?
C30 N3 Gd2 110.2(3) . . ?
C29 N3 H3N 107.2 . . ?
C30 N3 H3N 107.2 . . ?
Gd2 N3 H3N 107.2 . . ?
C38 N4 C39 111.5(4) . . ?
C38 N4 Gd1 108.2(3) . . ?
C39 N4 Gd1 132.4(3) . . ?
C38 N4 H4N 99.2 . . ?
C39 N4 H4N 99.2 . . ?
Gd1 N4 H4N 99.2 . . ?
C44 N5 C45 118.5(4) . . ?
C44 N5 H5A 107.7 . . ?
C45 N5 H5A 107.7 . . ?
C44 N5 H5B 107.7 . . ?
C45 N5 H5B 107.7 . . ?
H5A N5 H5B 107.1 . . ?
C1 N9 C9 113.4(4) . . ?
C1 N9 Gd1 109.4(3) . . ?
C9 N9 Gd1 117.3(3) . . ?
C1 N9 H9N 105.2 . . ?
C9 N9 H9N 105.2 . . ?
Gd1 N9 H9N 105.2 . . ?
N9 C1 C7 109.8(4) . . ?
N9 C1 H1A 109.7 . . ?
C7 C1 H1A 109.7 . . ?
N9 C1 H1B 109.7 . . ?
C7 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C3 121.4(5) . . ?
O1 C2 C7 120.1(4) . . ?
C3 C2 C7 118.5(4) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 C45 120.7(4) . . ?
C4 C3 C45 119.0(4) . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 121.1(5) . . ?
C4 C5 C8 120.8(5) . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 C1 121.0(5) . . ?
C2 C7 C1 119.0(4) . . ?
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 111.6(4) . . ?
N9 C9 C14 108.3(4) . . ?
C10 C9 C14 109.7(5) . . ?
N9 C9 H9 109.1 . . ?
C10 C9 H9 109.1 . . ?
C14 C9 H9 109.1 . . ?
C9 C10 C11 112.9(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 110.4(5) . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 109.4(5) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 111.1(5) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1B C14 C13 115.3(4) . . ?
N1A C14 C13 115.3(4) . . ?
N1B C14 C9 110.8(4) . . ?
N1A C14 C9 110.8(4) . . ?
C13 C14 C9 111.2(5) . . ?
N1B C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C9 C14 H14 106.3 . . ?
C14 N1A C15A 114.0(7) . . ?
C14 N1A Gd1 115.0(3) . . ?
C15A N1A Gd1 113.2(6) . . ?
C14 N1A H1A1 104.4 . . ?
C15A N1A H1A1 104.4 . . ?
Gd1 N1A H1A1 104.4 . . ?
C23A N2A C24 109.0(6) . . ?
C23A N2A Gd2 116.4(6) . . ?
C24 N2A Gd2 116.4(3) . . ?
C23A N2A H2A 104.5 . . ?
C24 N2A H2A 104.5 . . ?
Gd2 N2A H2A 104.5 . . ?
C21A O2A Gd1 127.7(7) . . ?
C21A O2A Gd2 122.5(8) . . ?
Gd1 O2A Gd2 108.65(16) . . ?
C16A C15A N1A 111.1(6) . . ?
C16A C15A H15A 109.4 . . ?
N1A C15A H15A 109.4 . . ?
C16A C15A H15B 109.4 . . ?
N1A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
C17A C16A C21A 119.2(7) . . ?
C17A C16A C15A 120.9(7) . . ?
C21A C16A C15A 119.9(7) . . ?
C18A C17A C16A 121.7(7) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 118.6(7) . . ?
C17A C18A C22A 120.0(8) . . ?
C19A C18A C22A 121.4(8) . . ?
C18A C19A C20A 121.5(7) . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 118.1(7) . . ?
C21A C20A C23A 119.2(7) . . ?
C19A C20A C23A 122.7(8) . . ?
O2A C21A C16A 121.2(8) . . ?
O2A C21A C20A 118.1(7) . . ?
C16A C21A C20A 120.7(7) . . ?
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 113.5(7) . . ?
C20A C23A H23A 108.9 . . ?
N2A C23A H23A 108.9 . . ?
C20A C23A H23B 108.9 . . ?
N2A C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C14 N1B C15B 116.5(10) . . ?
C14 N1B Gd1 115.0(3) . . ?
C15B N1B Gd1 112.2(10) . . ?
C14 N1B H1B1 103.7 . . ?
C15B N1B H1B1 103.7 . . ?
Gd1 N1B H1B1 103.7 . . ?
C23B N2B C24 111.1(8) . . ?
C23B N2B Gd2 118.1(10) . . ?
C24 N2B Gd2 116.4(3) . . ?
C23B N2B H2B 102.8 . . ?
C24 N2B H2B 102.8 . . ?
Gd2 N2B H2B 102.8 . . ?
C21B O2B Gd1 130.9(11) . . ?
C21B O2B Gd2 118.4(12) . . ?
Gd1 O2B Gd2 108.65(16) . . ?
C16B C15B N1B 114.0(8) . . ?
C16B C15B H15C 108.7 . . ?
N1B C15B H15C 108.7 . . ?
C16B C15B H15D 108.7 . . ?
N1B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C17B C16B C21B 118.2(9) . . ?
C17B C16B C15B 122.3(11) . . ?
C21B C16B C15B 119.4(10) . . ?
C18B C17B C16B 123.3(10) . . ?
C18B C17B H17B 118.4 . . ?
C16B C17B H17B 118.4 . . ?
C17B C18B C19B 117.9(9) . . ?
C17B C18B C22B 122.1(11) . . ?
C19B C18B C22B 120.0(11) . . ?
C18B C19B C20B 120.7(10) . . ?
C18B C19B H19B 119.7 . . ?
C20B C19B H19B 119.7 . . ?
C21B C20B C19B 119.9(10) . . ?
C21B C20B C23B 119.9(10) . . ?
C19B C20B C23B 120.1(11) . . ?
O2B C21B C20B 118.9(10) . . ?
O2B C21B C16B 121.2(10) . . ?
C20B C21B C16B 119.9(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 111.9(10) . . ?
C20B C23B H23C 109.2 . . ?
N2B C23B H23C 109.2 . . ?
C20B C23B H23D 109.2 . . ?
N2B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
N2B C24 C29 110.6(4) . . ?
N2A C24 C29 110.6(4) . . ?
N2B C24 C25 112.9(5) . . ?
N2A C24 C25 112.9(5) . . ?
C29 C24 C25 110.3(5) . . ?
N2B C24 H24 107.6 . . ?
C29 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C25 C24 111.7(5) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.9(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 . . ?
C26 C27 C28 111.4(5) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 109.0(5) . . ?
C27 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N3 C29 C24 110.5(4) . . ?
N3 C29 C28 114.6(4) . . ?
C24 C29 C28 109.5(5) . . ?
N3 C29 H29 107.3 . . ?
C24 C29 H29 107.3 . . ?
C28 C29 H29 107.3 . . ?
N3 C30 C31 108.9(4) . . ?
N3 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
N3 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 C30 121.4(5) . . ?
C36 C31 C30 119.1(5) . . ?
C33 C32 C31 122.3(6) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 117.0(5) . . ?
C32 C33 C37 121.1(6) . . ?
C34 C33 C37 121.8(6) . . ?
C35 C34 C33 122.5(5) . . ?
C35 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C34 C35 C36 118.9(6) . . ?
C34 C35 C38 122.3(5) . . ?
C36 C35 C38 118.8(5) . . ?
O3 C36 C31 119.9(5) . . ?
O3 C36 C35 120.2(5) . . ?
C31 C36 C35 119.8(5) . . ?
C33 C37 H37A 109.4 . . ?
C33 C37 H37B 109.6 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 N4 110.4(4) . . ?
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 110.9(4) . . ?
N4 C39 C44 112.9(4) . . ?
C40 C39 C44 110.6(4) . . ?
N4 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C44 C39 H39 107.4 . . ?
C39 C40 C41 112.8(5) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 109.4(5) . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C43 C42 C41 110.6(5) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 113.0(5) . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
N5 C44 C43 110.5(5) . . ?
N5 C44 C39 108.1(4) . . ?
C43 C44 C39 112.0(4) . . ?
N5 C44 H44 108.7 . . ?
C43 C44 H44 108.7 . . ?
C39 C44 H44 108.7 . . ?
C3 C45 N5 114.4(4) . . ?
C3 C45 H45A 108.7 . . ?
N5 C45 H45A 108.7 . . ?
C3 C45 H45B 108.7 . . ?
N5 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Gd1 127.5(3) . . ?
C46 O5 Gd2 148.5(2) . . ?
C46 O5 Gd2 94.7(2) . 2_656 ?
Gd2 O5 Gd2 116.72(11) . 2_656 ?
C46 O6 Gd2 95.5(2) . 2_656 ?
O4 C46 O6 121.4(4) . . ?
O4 C46 O5 122.0(4) . . ?
O6 C46 O5 116.6(3) . . ?
O4 C46 Gd2 174.6(4) . 2_656 ?
O6 C46 Gd2 58.1(2) . 2_656 ?
O5 C46 Gd2 58.81(19) . 2_656 ?
Gd1 O1W H1W1 109.4 . . ?
Gd1 O1W H1W2 109.4 . . ?
H1W1 O1W H1W2 109.5 . . ?
C1M O1M H1M 109.5 . . ?
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 . . ?
O15 N8 O13 118.2(8) . . ?
O15 N8 O14 120.7(7) . . ?
O13 N8 O14 121.1(8) . . ?
Gd2 O2W H2W1 109.4 . . ?
Gd2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3M O3M H3MB 110.0 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
N6 O7 Gd2 143.3(5) . . ?
O9 N6 O8 118.3(10) . . ?
O9 N6 O7 120.1(9) . . ?
O8 N6 O7 121.1(9) . . ?
H5W1 O5W H5W2 104.7 . . ?
C7MA O7MA H7MA 109.3 . . ?
O7MA C7MA H7M1 109.5 . . ?
O7MA C7MA H7M2 109.5 . . ?
H7M1 C7MA H7M2 109.5 . . ?
O7MA C7MA H7M3 109.5 . . ?
H7M1 C7MA H7M3 109.5 . . ?
H7M2 C7MA H7M3 109.5 . . ?
C2MB O2MB H2MB 109.5 . . ?
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 . . ?
C6MA O6MA H6MA 109.6 . . ?
O6MA C6MA H6M1 109.5 . . ?
O6MA C6MA H6M2 109.5 . . ?
H6M1 C6MA H6M2 109.5 . . ?
O6MA C6MA H6M3 109.5 . . ?
H6M1 C6MA H6M3 109.5 . . ?
H6M2 C6MA H6M3 109.5 . . ?
Gd2 O3W H3W1 109.4 . . ?
Gd2 O3W H3W2 109.5 . . ?
H3W1 O3W H3W2 109.5 . . ?
C4MB O4MB H4MB 107.4 . . ?
O4MB C4MB H4M1 109.5 . . ?
O4MB C4MB H4M2 109.5 . . ?
H4M1 C4MB H4M2 109.5 . . ?
O4MB C4MB H4M3 109.5 . . ?
H4M1 C4MB H4M3 109.5 . . ?
H4M2 C4MB H4M3 109.5 . . ?
C5MB O5MB H5MB 109.5 . . ?
O5MB C5MB H5M4 109.5 . . ?
O5MB C5MB H5M5 109.5 . . ?
H5M4 C5MB H5M5 109.5 . . ?
O5MB C5MB H5M6 109.5 . . ?
H5M4 C5MB H5M6 109.5 . . ?
H5M5 C5MB H5M6 109.5 . . ?
C6MC O6MC H6MC 108.4 . . ?
O6MC C6MC H6M7 109.5 . . ?
O6MC C6MC H6M8 109.5 . . ?
H6M7 C6MC H6M8 109.5 . . ?
O6MC C6MC H6M9 109.5 . . ?
H6M7 C6MC H6M9 109.5 . . ?
H6M8 C6MC H6M9 109.5 . . ?
N7 O10 Gd2 144.2(5) . . ?
O11 N7 O10 118.5(8) . . ?
O11 N7 O12 122.2(9) . . ?
O10 N7 O12 119.3(8) . . ?
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 H4M4 109.5 . . ?
O4MA C4MA H4M5 109.5 . . ?
H4M4 C4MA H4M5 109.5 . . ?
O4MA C4MA H4M6 109.5 . . ?
H4M4 C4MA H4M6 109.5 . . ?
H4M5 C4MA H4M6 109.5 . . ?
C5MA O5MA H5MA 109.2 . . ?
O5MA C5MA H5M1 109.5 . . ?
O5MA C5MA H5M2 109.5 . . ?
H5M1 C5MA H5M2 109.5 . . ?
O5MA C5MA H5M3 109.5 . . ?
H5M1 C5MA H5M3 109.5 . . ?
H5M2 C5MA H5M3 109.5 . . ?
C6MD O6MD H6MD 110.2 . . ?
O6MD C6MD H6MX 109.5 . . ?
O6MD C6MD H6MY 109.5 . . ?
H6MX C6MD H6MY 109.5 . . ?
O6MD C6MD H6MZ 109.5 . . ?
H6MX C6MD H6MZ 109.5 . . ?
H6MY C6MD H6MZ 109.5 . . ?
C7MB O7MB H7MB 108.8 . . ?
O7MB C7MB H7M4 109.5 . . ?
O7MB C7MB H7M5 109.5 . . ?
H7M4 C7MB H7M5 109.5 . . ?
O7MB C7MB H7M6 109.5 . . ?
H7M4 C7MB H7M6 109.5 . . ?
H7M5 C7MB H7M6 109.5 . . ?
H4W1 O4W H4W2 104.7 . . ?
C6MB O6MB H6MB 110.1 . . ?
O6MB C6MB H6M4 109.5 . . ?
O6MB C6MB H6M5 109.5 . . ?
H6M4 C6MB H6M5 109.5 . . ?
O6MB C6MB H6M6 109.5 . . ?
H6M4 C6MB H6M6 109.5 . . ?
H6M5 C6MB H6M6 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
Gd1 O1 2.271(3) . ?
Gd1 O2B 2.299(5) . ?
Gd1 O2A 2.299(5) . ?
Gd1 O4 2.358(3) . ?
Gd1 O3 2.368(4) . ?
Gd1 O1W 2.420(4) . ?
Gd1 N1A 2.618(4) . ?
Gd1 N1B 2.618(4) . ?
Gd1 N9 2.627(4) . ?
Gd1 N4 2.826(4) . ?
Gd1 Gd2 3.8414(11) . ?
Gd2 O3 2.353(4) . ?
Gd2 O5 2.390(3) . ?
Gd2 O2B 2.429(4) . ?
Gd2 O2A 2.429(4) . ?
Gd2 O6 2.453(3) 2_656 ?
Gd2 O7 2.466(4) . ?
Gd2 O2W 2.466(4) . ?
Gd2 O5 2.469(3) 2_656 ?
Gd2 O10 2.527(4) . ?
Gd2 O3W 2.527(4) . ?
Gd2 N3 2.588(5) . ?
Gd2 N2A 2.691(5) . ?
O1 C2 1.337(6) . ?
O3 C36 1.353(7) . ?
N3 C29 1.491(7) . ?
N3 C30 1.494(7) . ?
N3 H3N 1.0000 . ?
N4 C38 1.491(6) . ?
N4 C39 1.499(6) . ?
N4 H4N 1.0000 . ?
N5 C44 1.492(7) . ?
N5 C45 1.505(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C1 1.479(7) . ?
N9 C9 1.493(6) . ?
N9 H9N 1.0000 . ?
C1 C7 1.511(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.399(7) . ?
C2 C7 1.412(7) . ?
C3 C4 1.400(7) . ?
C3 C45 1.494(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(7) . ?
C5 C8 1.522(6) . ?
C6 C7 1.395(7) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.525(8) . ?
C9 C14 1.535(8) . ?
C9 H9 1.0000 . ?
C10 C11 1.529(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1B 1.482(6) . ?
C14 N1A 1.482(6) . ?
C14 H14 1.0000 . ?
N1A C15A 1.498(7) . ?
N1A H1A1 1.0000 . ?
N2A C23A 1.490(9) . ?
N2A C24 1.499(8) . ?
N2A H2A 1.0000 . ?
O2A C21A 1.353(8) . ?
C15A C16A 1.492(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.389(9) . ?
C16A C21A 1.400(9) . ?
C17A C18A 1.378(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.399(11) . ?
C18A C22A 1.527(9) . ?
C19A C20A 1.405(9) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.402(10) . ?
C20A C23A 1.472(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N1B C15B 1.501(9) . ?
N1B H1B1 1.0000 . ?
N2B C23B 1.480(10) . ?
N2B C24 1.499(8) . ?
N2B H2B 1.0000 . ?
O2B C21B 1.357(9) . ?
C15B C16B 1.490(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.394(10) . ?
C16B C21B 1.404(11) . ?
C17B C18B 1.379(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.400(12) . ?
C18B C22B 1.530(11) . ?
C19B C20B 1.404(11) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.400(11) . ?
C20B C23B 1.472(11) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24 C29 1.503(7) . ?
C24 C25 1.530(8) . ?
C24 H24 1.0000 . ?
C25 C26 1.518(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.545(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.495(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.398(7) . ?
C31 C36 1.401(8) . ?
C32 C33 1.391(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(9) . ?
C33 C37 1.502(8) . ?
C34 C35 1.393(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(7) . ?
C35 C38 1.482(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.517(8) . ?
C39 C44 1.543(7) . ?
C39 H39 1.0000 . ?
C40 C41 1.519(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.534(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.513(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.280(5) . ?
O5 C46 1.289(5) . ?
O6 C46 1.284(5) . ?
O1W H1W1 0.8401 . ?
O1W H1W2 0.8401 . ?
O1M C1M 1.416(8) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O15 N8 1.235(10) . ?
O14 N8 1.286(9) . ?
O13 N8 1.258(10) . ?
O2W H2W1 0.8401 . ?
O2W H2W2 0.8401 . ?
O3M C3M 1.435(6) . ?
O3M H3MB 0.9800 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O7 N6 1.276(6) . ?
O8 N6 1.274(6) . ?
O9 N6 1.272(6) . ?
O5W H5W1 0.8401 . ?
O5W H5W2 0.8408 . ?
O7MA C7MA 1.380(14) . ?
O7MA H7MA 0.8401 . ?
C7MA H7M1 0.9800 . ?
C7MA H7M2 0.9800 . ?
C7MA H7M3 0.9800 . ?
O2MB C2MB 1.392(11) . ?
O2MB H2MB 0.8400 . ?
C2MB H2M4 0.9800 . ?
C2MB H2M5 0.9800 . ?
C2MB H2M6 0.9800 . ?
O6MA C6MA 1.4201(15) . ?
O6MA H6MA 0.8400 . ?
C6MA H6M1 0.9800 . ?
C6MA H6M2 0.9800 . ?
C6MA H6M3 0.9800 . ?
O3W H3W1 0.8401 . ?
O3W H3W2 0.8401 . ?
O4MB C4MB 1.4202(15) . ?
O4MB H4MB 0.8400 . ?
C4MB H4M1 0.9800 . ?
C4MB H4M2 0.9800 . ?
C4MB H4M3 0.9800 . ?
O5MB C5MB 1.414(4) . ?
O5MB H5MB 0.8400 . ?
C5MB H5M4 0.9800 . ?
C5MB H5M5 0.9800 . ?
C5MB H5M6 0.9800 . ?
O6MC C6MC 1.4201(15) . ?
O6MC H6MC 0.8401 . ?
C6MC H6M7 0.9800 . ?
C6MC H6M8 0.9800 . ?
C6MC H6M9 0.9800 . ?
O10 N7 1.271(5) . ?
O11 N7 1.269(5) . ?
O12 N7 1.274(5) . ?
O2MA C2MA 1.396(10) . ?
O2MA H2MA 0.8400 . ?
C2MA H2M1 0.9800 . ?
C2MA H2M2 0.9800 . ?
C2MA H2M3 0.9800 . ?
O4MA C4MA 1.4205(15) . ?
O4MA H4MA 0.8400 . ?
C4MA H4M4 0.9800 . ?
C4MA H4M5 0.9800 . ?
C4MA H4M6 0.9800 . ?
O5MA C5MA 1.420(4) . ?
O5MA H5MA 0.8402 . ?
C5MA H5M1 0.9800 . ?
C5MA H5M2 0.9800 . ?
C5MA H5M3 0.9800 . ?
O6MD C6MD 1.4201(16) . ?
O6MD H6MD 0.8400 . ?
C6MD H6MX 0.9800 . ?
C6MD H6MY 0.9800 . ?
C6MD H6MZ 0.9800 . ?
O7MB C7MB 1.429(14) . ?
O7MB H7MB 0.8399 . ?
C7MB H7M4 0.9800 . ?
C7MB H7M5 0.9800 . ?
C7MB H7M6 0.9800 . ?
O4W H4W1 0.8399 . ?
O4W H4W2 0.8402 . ?
O6MB C6MB 1.4201(15) . ?
O6MB H6MB 0.8400 . ?
C6MB H6M4 0.9800 . ?
C6MB H6M5 0.9800 . ?
C6MB H6M6 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^b H1A1^b O7MA^b 1.00 2.46 3.41(2) 158.4 . yes
N2A^b H2A^b O9^b 1.00 1.97 2.910(13) 155.1 . yes
N3 H3N O12^b 1.00 1.99 2.936(11) 156.6 . yes
N5 H5A O1 0.91 2.06 2.682(5) 124.8 . yes
N5 H5B O14 0.91 2.15 2.903(6) 139.9 . yes
N9 H9N O1M 1.00 2.16 3.139(7) 164.9 . yes
C27 H27B O4MA^b 0.99 2.54 3.364(13) 140.9 4_546 yes
C29 H29 O6 1.00 2.35 3.091(6) 130.4 2_656 yes
C37 H37B O14 0.98 2.75 3.373(9) 122.3 . yes
C40 H40A O5MB^a 0.99 2.56 3.41(3) 142.7 . yes
C43 H43A O15 0.99 2.58 3.461(10) 147.7 . yes
O1M H1M O2MA^a 0.84 1.84 2.677(13) 177.0 . yes
O1M H1M O2MB^b 0.84 1.93 2.74(3) 163.3 . yes
O2MA^a H2MA^a O14 0.84 2.05 2.821(13) 151.4 4_647 yes
O2MB^b H2MB^b O14 0.84 2.10 2.88(3) 155.5 4_647 yes
O3M^a H3MB^a O5X^a 0.98 2.32 3.23(4) 154.4 2_656 yes
O4MA^b H4MA^b O11^b 0.84 2.08 2.801(15) 144.2 . yes
O4MB^a H4MB^a O5X^a 0.84 1.76 2.57(4) 162.7 3_455 yes
O5MB^a H5MB^a O4X^a 0.84 2.34 3.11(5) 152.5 . yes
C5MB^a H5M4^a O4MB^a 0.98 2.22 2.98(4) 133.4 2_656 yes
C5MB^a H5M6^a O3M^a 0.98 1.74 2.55(4) 137.9 3 yes
O6MA^b H6MA^b O2MB^b 0.84 2.16 2.71(4) 123.5 . yes
O6MB^d H6MB^d O13 0.84 1.95 2.70(3) 146.9 3_545 yes
O6MC^a H6MC^a O4X^a 0.84 1.86 2.57(5) 142.0 . yes
O7MA^b H7MA^b O6 0.84 2.15 2.80(3) 134.8 . yes
C7MA^b H7M2^b O6 0.98 2.09 2.821(15) 130.1 . yes
C7MA^b H7M3^b O4MA^b 0.98 2.12 2.91(2) 136.0 3_545 yes
O7MB^c H7MB^c O6 0.84 1.95 2.78(3) 167.9 . yes
O1W H1W1 O4X^a 0.84 1.96 2.53(4) 124.4 . yes
O1W H1W1 O4W^c 0.84 2.24 2.766(15) 121.1 . yes
O1W H1W1 O4Y^d 0.84 1.97 2.51(4) 121.0 . yes
O1W H1W2 O1M 0.84 1.86 2.686(6) 165.8 . yes
O2W^a H2W1^a O7^b 0.84 1.94 2.776(10) 170.5 2_656 yes
O2W^a H2W2^a O3M^a 0.84 2.31 2.748(11) 112.6 . yes
O3W^a H3W1^a O4MB^a 0.84 2.41 2.77(2) 107.2 . yes
O3W^a H3W2^a O10^b 0.84 1.87 2.700(10) 171.4 2_656 yes
O4W^c H4W1^c O6MD^c 0.84 2.30 3.09(4) 157.3 . yes
O4W^c H4W2^c O7MB^c 0.84 2.10 2.78(3) 138.2 . yes
O5W^b H5W1^b O7MA^b 0.84 1.75 2.53(2) 154.6 . yes
O5W^b H5W2^b O9^b 0.84 1.72 2.548(16) 169.3 2_656 yes
