#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:49:54 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713665.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_7713665
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]0.5, [Gd4, (C45 H63 N6 O3)2, (C O3)2, (N O3)2, (H2 O)4]0.5, (N O3), 6.38(C H4 O), 6.7(H2 O)'
_chemical_formula_sum            'C98.38 H173.92 Gd4 N15 O38.08'
_chemical_formula_weight         2805.27
_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                 103.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.134(5)
_cell_length_b                   16.859(4)
_cell_length_c                   19.337(5)
_cell_measurement_reflns_used    67113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6250
_cell_measurement_theta_min      2.3430
_cell_volume                     6371(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107537
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.910
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.139
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         12557
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²+18.8747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                12130
_reflns_number_total             12557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01948a2.cif
_cod_data_source_block           wydrgd1ab
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7713665
_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   0.109
_shelx_estimated_absorpt_t_max   0.248
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 0.60947(2) 0.36869(2) 0.73505(2) 0.01913(10) Uani 1 1 d . . . . .
Gd2 Gd 0.44858(2) 0.36447(2) 0.58026(2) 0.01706(10) Uani 1 1 d . . . . .
O1 O 0.5679(2) 0.4220(3) 0.8238(2) 0.0231(9) Uani 1 1 d . . . . .
O2 O 0.5212(2) 0.2884(3) 0.6756(3) 0.0193(9) Uani 1 1 d . . . . .
O3 O 0.5151(3) 0.4438(3) 0.6720(3) 0.0193(9) Uani 1 1 d . . . . .
N1 N 0.6698(3) 0.2384(4) 0.7085(3) 0.0233(11) Uani 1 1 d . . . . .
H1N H 0.708586 0.258002 0.689223 0.028 Uiso 1 1 calc R U . . .
N2 N 0.3687(3) 0.2773(4) 0.6449(3) 0.0225(11) Uani 1 1 d . . . . .
H2N H 0.350168 0.234384 0.609799 0.027 Uiso 1 1 calc R U . . .
N3 N 0.3582(3) 0.4416(3) 0.6284(3) 0.0199(11) Uani 1 1 d . . . . .
H3N H 0.347682 0.491214 0.599466 0.024 Uiso 1 1 calc R U . . .
N4 N 0.6556(3) 0.5252(4) 0.7272(3) 0.0225(11) Uani 1 1 d . . . . .
H4N H 0.695185 0.514301 0.705731 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5983(3) 0.5758(4) 0.8480(3) 0.0288(13) Uani 1 1 d . . . . .
H5A H 0.577303 0.542269 0.812580 0.12(6) Uiso 1 1 calc R . . . .
H5B H 0.585912 0.625990 0.832934 0.02(4) Uiso 0.5 1 calc R . P . .
N9 N 0.6339(3) 0.2653(3) 0.8394(3) 0.0242(11) Uani 1 1 d . . . . .
H9N H 0.673278 0.287943 0.875813 0.029 Uiso 1 1 calc R U . . .
C1 C 0.5756(4) 0.2650(4) 0.8746(4) 0.0285(15) Uani 1 1 d . . . . .
H1A H 0.531864 0.266927 0.837918 0.034 Uiso 1 1 calc R U . . .
H1B H 0.576503 0.215505 0.902285 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5772(3) 0.4115(4) 0.8943(3) 0.0214(13) Uani 1 1 d . . . . .
C3 C 0.5820(3) 0.4770(4) 0.9407(4) 0.0256(14) Uani 1 1 d . . . . .
C4 C 0.5924(4) 0.4649(5) 1.0135(4) 0.0273(14) Uani 1 1 d . . . . .
H4 H 0.597554 0.509480 1.044374 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5956(3) 0.3888(5) 1.0426(4) 0.0293(16) Uani 1 1 d . . . . .
C6 C 0.5896(4) 0.3246(4) 0.9962(4) 0.0258(14) Uani 1 1 d . . . . .
H6 H 0.591845 0.272381 1.015017 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5804(4) 0.3347(4) 0.9229(4) 0.0247(14) Uani 1 1 d . . . . .
C8 C 0.6056(4) 0.3762(6) 1.1224(3) 0.0379(17) Uani 1 1 d . . . . .
H8A H 0.651699 0.393443 1.147190 0.057 Uiso 1 1 calc R U . . .
H8B H 0.600125 0.319761 1.131953 0.057 Uiso 1 1 calc R U . . .
H8C H 0.571597 0.407130 1.139495 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6564(4) 0.1852(4) 0.8244(4) 0.0268(15) Uani 1 1 d . . . . .
H9 H 0.615270 0.153166 0.801156 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6945(5) 0.1426(5) 0.8923(4) 0.0367(18) Uani 1 1 d . . . . .
H10A H 0.732297 0.176932 0.918075 0.044 Uiso 1 1 calc R U . . .
H10B H 0.662713 0.134471 0.923524 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7238(5) 0.0628(5) 0.8780(4) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.685984 0.026155 0.856847 0.053 Uiso 1 1 calc R U . . .
H11B H 0.749802 0.039604 0.923542 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7712(5) 0.0724(5) 0.8270(4) 0.0389(19) Uani 1 1 d . . . . .
H12A H 0.810925 0.105900 0.849527 0.047 Uiso 1 1 calc R U . . .
H12B H 0.788512 0.019841 0.816695 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7317(4) 0.1108(5) 0.7582(4) 0.0309(16) Uani 1 1 d . . . . .
H13A H 0.693241 0.075883 0.735004 0.037 Uiso 1 1 calc R U . . .
H13B H 0.762244 0.116713 0.725278 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7036(4) 0.1927(5) 0.7720(4) 0.0277(14) Uani 1 1 d . . . . .
H14 H 0.743952 0.224902 0.797065 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6277(3) 0.1910(4) 0.6487(4) 0.0236(13) Uani 1 1 d . . . . .
H15A H 0.655697 0.147033 0.637108 0.028 Uiso 1 1 calc R U . . .
H15B H 0.613827 0.225147 0.606028 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5650(4) 0.1575(4) 0.6667(4) 0.0219(13) Uani 1 1 d . . . . .
C17 C 0.5550(4) 0.0763(4) 0.6708(4) 0.0309(15) Uani 1 1 d . . . . .
H17 H 0.588000 0.041389 0.659739 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4986(5) 0.0442(5) 0.6904(5) 0.0379(18) Uani 1 1 d . . . . .
C19 C 0.4499(4) 0.0952(5) 0.7037(5) 0.0374(18) Uani 1 1 d . . . . .
H19 H 0.410663 0.074094 0.716406 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4569(4) 0.1787(4) 0.6989(4) 0.0258(14) Uani 1 1 d . . . . .
C21 C 0.5152(4) 0.2099(4) 0.6810(4) 0.0210(13) Uani 1 1 d . . . . .
C22 C 0.4918(6) -0.0435(5) 0.6964(8) 0.061(3) Uani 1 1 d . . . . .
H22A H 0.456164 -0.062982 0.656194 0.092 Uiso 1 1 calc R U . . .
H22B H 0.479443 -0.056234 0.741148 0.092 Uiso 1 1 calc R U . . .
H22C H 0.535504 -0.068881 0.695872 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4030(4) 0.2343(4) 0.7103(4) 0.0266(14) Uani 1 1 d . . . . .
H23A H 0.368284 0.203932 0.727986 0.032 Uiso 1 1 calc R U . . .
H23B H 0.423943 0.273222 0.747498 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3066(3) 0.3175(4) 0.6573(4) 0.0249(13) Uani 1 1 d . . . . .
H24 H 0.315153 0.329803 0.709261 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2429(4) 0.2655(5) 0.6371(5) 0.0353(18) Uani 1 1 d . . . . .
H25A H 0.233857 0.251920 0.585839 0.042 Uiso 1 1 calc R U . . .
H25B H 0.251054 0.215550 0.664650 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1807(4) 0.3071(5) 0.6516(6) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.187401 0.314888 0.703533 0.052 Uiso 1 1 calc R U . . .
H26B H 0.139798 0.273285 0.634769 0.052 Uiso 1 1 calc R U . . .
C27 C 0.1688(4) 0.3879(5) 0.6138(5) 0.0390(19) Uani 1 1 d . . . . .
H27A H 0.156401 0.379800 0.561602 0.047 Uiso 1 1 calc R U . . .
H27B H 0.130237 0.415411 0.627212 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2327(4) 0.4389(4) 0.6344(4) 0.0297(16) Uani 1 1 d . . . . .
H28A H 0.243049 0.450663 0.686056 0.036 Uiso 1 1 calc R U . . .
H28B H 0.224875 0.489873 0.608234 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2938(3) 0.3956(4) 0.6166(4) 0.0232(13) Uani 1 1 d . . . . .
H29 H 0.280190 0.382027 0.564732 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3870(4) 0.4663(4) 0.7034(4) 0.0234(13) Uani 1 1 d . . . . .
H30A H 0.411102 0.421108 0.731183 0.028 Uiso 1 1 calc R U . . .
H30B H 0.349594 0.483241 0.725255 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4360(3) 0.5337(4) 0.7043(4) 0.0223(13) Uani 1 1 d . . . . .
C32 C 0.4188(4) 0.6110(4) 0.7183(4) 0.0297(15) Uani 1 1 d . . . . .
H32 H 0.377061 0.620405 0.731535 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4613(4) 0.6750(5) 0.7133(5) 0.0348(17) Uani 1 1 d . . . . .
C34 C 0.5223(4) 0.6593(4) 0.6940(4) 0.0277(15) Uani 1 1 d . . . . .
H34 H 0.551252 0.702402 0.688993 0.033 Uiso 1 1 calc R U . . .
C35 C 0.5425(4) 0.5823(4) 0.6817(4) 0.0225(13) Uani 1 1 d . . . . .
C36 C 0.4979(3) 0.5185(4) 0.6861(3) 0.0198(13) Uani 1 1 d . . . . .
C37 C 0.4401(5) 0.7585(5) 0.7246(6) 0.049(2) Uani 1 1 d . . . . .
H37A H 0.470816 0.795783 0.708882 0.073 Uiso 1 1 calc R U . . .
H37B H 0.442649 0.766903 0.775349 0.073 Uiso 1 1 calc R U . . .
H37C H 0.393087 0.767241 0.697064 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6092(4) 0.5651(4) 0.6651(4) 0.0242(14) Uani 1 1 d . . . . .
H38A H 0.630327 0.615150 0.654254 0.029 Uiso 1 1 calc R U . . .
H38B H 0.602134 0.530336 0.622733 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6891(4) 0.5835(4) 0.7832(3) 0.0238(14) Uani 1 1 d . . . . .
H39 H 0.670520 0.637076 0.766900 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7665(4) 0.5862(5) 0.7900(4) 0.0290(15) Uani 1 1 d . . . . .
H40A H 0.786082 0.532900 0.803248 0.035 Uiso 1 1 calc R U . . .
H40B H 0.775164 0.600215 0.743204 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8025(5) 0.6464(6) 0.8458(4) 0.042(2) Uani 1 1 d . . . . .
H41A H 0.852408 0.644943 0.849542 0.050 Uiso 1 1 calc R U . . .
H41B H 0.785883 0.700511 0.830793 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7885(5) 0.6277(7) 0.9183(5) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.808717 0.575596 0.935222 0.061 Uiso 1 1 calc R U . . .
H42B H 0.810144 0.668485 0.953286 0.061 Uiso 1 1 calc R U . . .
C43 C 0.7120(5) 0.6259(6) 0.9126(4) 0.042(2) Uani 1 1 d . . . . .
H43A H 0.693195 0.679872 0.901097 0.050 Uiso 1 1 calc R U . . .
H43B H 0.703957 0.610712 0.959337 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6736(4) 0.5684(5) 0.8562(4) 0.0275(15) Uani 1 1 d . . . . .
H44 H 0.687879 0.513112 0.871591 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5702(4) 0.5593(5) 0.9123(4) 0.0307(15) Uani 1 1 d . . . . .
H45A H 0.591258 0.596886 0.950656 0.037 Uiso 1 1 calc R U . . .
H45B H 0.520294 0.569598 0.899494 0.037 Uiso 1 1 calc R U . . .
O4 O 0.6519(2) 0.3868(3) 0.6332(2) 0.0231(10) Uani 1 1 d . . . . .
O5 O 0.5554(2) 0.3685(3) 0.5484(2) 0.0220(8) Uani 1 1 d . . . . .
O6 O 0.6543(2) 0.3677(4) 0.5193(2) 0.0258(9) Uani 1 1 d . . . . .
C46 C 0.6216(3) 0.3750(4) 0.5689(3) 0.0204(11) Uani 1 1 d . . . . .
O1W O 0.7289(3) 0.3840(3) 0.7943(3) 0.0344(12) Uani 1 1 d . . . . .
H1WA H 0.753615 0.355567 0.774781 0.052 Uiso 1 1 d R U . . .
H1WB H 0.734165 0.370037 0.836798 0.052 Uiso 1 1 d R U . . .
O1M O 0.7711(4) 0.3403(4) 0.9301(3) 0.0563(19) Uani 1 1 d . . . . .
H1MA H 0.808127 0.314324 0.938206 0.084 Uiso 1 1 d R U . . .
C1M C 0.7684(5) 0.3870(7) 0.9903(6) 0.062(3) Uani 1 1 d . . . . .
H1M1 H 0.795217 0.435444 0.990310 0.093 Uiso 1 1 calc R U . . .
H1M2 H 0.787266 0.356685 1.033813 0.093 Uiso 1 1 calc R U . . .
H1M3 H 0.720712 0.401003 0.988314 0.093 Uiso 1 1 calc R U . . .
O2W O 0.4468(3) 0.2303(3) 0.5333(3) 0.0253(10) Uani 0.5 1 d . . P A 1
H2W1 H 0.483570 0.221500 0.521233 0.038 Uiso 0.5 1 d R U P A 1
H2W2 H 0.442712 0.197627 0.564815 0.038 Uiso 0.5 1 d R U P A 1
O3M O 0.3519(9) 0.1130(9) 0.5281(9) 0.062(4) Uani 0.5 1 d D U P B 1
H3M H 0.323322 0.099413 0.551186 0.093 Uiso 0.5 1 calc R U P B 1
C3M C 0.3882(13) 0.0448(11) 0.5137(14) 0.075(7) Uani 0.5 1 d D U P B 1
H3M1 H 0.384578 0.041097 0.462320 0.113 Uiso 0.5 1 calc R U P B 1
H3M2 H 0.368607 -0.002868 0.529873 0.113 Uiso 0.5 1 calc R U P B 1
H3M3 H 0.436513 0.049384 0.538896 0.113 Uiso 0.5 1 calc R U P B 1
O7 O 0.4468(3) 0.2303(3) 0.5333(3) 0.0253(10) Uani 0.5 1 d D . P A 2
O8 O 0.4458(8) 0.1040(6) 0.5057(8) 0.047(3) Uani 0.5 1 d D U P A 2
O9 O 0.3555(7) 0.1570(9) 0.5345(8) 0.045(3) Uani 0.5 1 d D U P A 2
N6 N 0.4158(7) 0.1635(6) 0.5253(9) 0.042(3) Uani 0.5 1 d D U P A 2
O3W O 0.4477(3) 0.5048(3) 0.5322(3) 0.0273(11) Uani 0.5 1 d . . P A 1
H3W1 H 0.407563 0.517257 0.511008 0.041 Uiso 0.5 1 d R U P A 1
H3W2 H 0.473093 0.507121 0.503575 0.041 Uiso 0.5 1 d R U P A 1
O3Y O 0.424(3) 0.703(4) 0.502(3) 0.071(15) Uiso 0.15 1 d . . P C 1
O10 O 0.4477(3) 0.5048(3) 0.5322(3) 0.0273(11) Uani 0.5 1 d D . P A 2
O11 O 0.4415(8) 0.6306(7) 0.5023(8) 0.052(3) Uani 0.5 1 d D U P A 2
O12 O 0.3504(6) 0.5706(10) 0.5211(8) 0.053(4) Uani 0.5 1 d D U P A 2
N7 N 0.4133(5) 0.5704(6) 0.5208(7) 0.027(2) Uani 0.5 1 d D U P A 2
O3X O 0.3907(12) 0.7767(15) 0.5325(13) 0.067(6) Uiso 0.35 1 d . . P D 2
H3X1 H 0.381939 0.770270 0.489222 0.101 Uiso 0.35 1 d R U P D 2
H3X2 H 0.416824 0.741665 0.552036 0.101 Uiso 0.35 1 d R U P D 2
O13 O 0.6378(11) 0.7816(12) 0.8077(10) 0.097(6) Uani 0.5 1 d D U P E 1
O14 O 0.5897(9) 0.8725(10) 0.8577(9) 0.088(5) Uani 0.5 1 d D U P E 1
O15 O 0.5625(14) 0.7445(14) 0.8669(16) 0.067(7) Uani 0.5 1 d D U P E 1
N8 N 0.5981(10) 0.7993(9) 0.8479(10) 0.074(5) Uani 0.5 1 d D U P E 1
O4W O 0.5703(15) 0.7309(17) 0.8820(16) 0.045(6) Uani 0.4 1 d . U P F 2
H4W1 H 0.530231 0.739698 0.858333 0.068 Uiso 0.4 1 d R U P F 2
H4W2 H 0.595091 0.759466 0.862862 0.068 Uiso 0.4 1 d R U P F 2
O5W O 0.642(3) 0.870(5) 0.814(3) 0.085(15) Uiso 0.15 1 d . . P G 2
O2M O 0.8717(7) 0.2337(9) 0.9729(7) 0.046(3) Uani 0.5 1 d D U P H 1
H2M H 0.892711 0.254841 1.011238 0.069 Uiso 0.5 1 calc R U P H 1
C2M C 0.9171(10) 0.2208(14) 0.9293(10) 0.052(4) Uani 0.5 1 d D U P H 1
H2M1 H 0.916633 0.266832 0.898283 0.077 Uiso 0.5 1 calc R U P H 1
H2M2 H 0.902957 0.173429 0.900043 0.077 Uiso 0.5 1 calc R U P H 1
H2M3 H 0.963385 0.212983 0.959102 0.077 Uiso 0.5 1 calc R U P H 1
O2X O 0.889(2) 0.225(2) 0.956(3) 0.056(12) Uiso 0.2 1 d D . P I 2
H2X H 0.898683 0.239630 0.998911 0.085 Uiso 0.2 1 calc R U P I 2
C2X C 0.942(2) 0.174(3) 0.945(3) 0.041(9) Uiso 0.2 1 d D . P I 2
H2X1 H 0.978925 0.205392 0.934096 0.062 Uiso 0.2 1 calc R U P I 2
H2X2 H 0.923155 0.138248 0.904476 0.062 Uiso 0.2 1 calc R U P I 2
H2X3 H 0.959717 0.141836 0.987614 0.062 Uiso 0.2 1 calc R U P I 2
O6M O 0.7796(9) 0.3109(11) 0.5935(10) 0.054(4) Uani 0.5 1 d D U P J 1
H6M H 0.800875 0.318845 0.635960 0.081 Uiso 0.5 1 calc R U P J 1
C6M C 0.7856(15) 0.2294(12) 0.5760(12) 0.075(7) Uani 0.5 1 d D U P J 1
H6M1 H 0.831033 0.209842 0.600262 0.113 Uiso 0.5 1 calc R U P J 1
H6M2 H 0.779305 0.224081 0.524371 0.113 Uiso 0.5 1 calc R U P J 1
H6M3 H 0.750502 0.198462 0.591342 0.113 Uiso 0.5 1 calc R U P J 1
O6X O 0.768(2) 0.288(2) 0.610(2) 0.055(12) Uiso 0.25 1 d D . P K 2
H6X H 0.731192 0.298814 0.621150 0.082 Uiso 0.25 1 calc R U P K 2
C6X C 0.794(2) 0.357(3) 0.585(2) 0.055(10) Uiso 0.25 1 d D . P K 2
H6X1 H 0.806031 0.396131 0.623474 0.082 Uiso 0.25 1 calc R U P K 2
H6X2 H 0.759917 0.379435 0.545109 0.082 Uiso 0.25 1 calc R U P K 2
H6X3 H 0.835566 0.343509 0.568791 0.082 Uiso 0.25 1 calc R U P K 2
O6W O 0.7605(8) 0.1547(10) 0.5776(8) 0.059(4) Uani 0.5 1 d . U P L 2
H6W1 H 0.729670 0.139363 0.544496 0.088 Uiso 0.5 1 d R U P L 2
H6W2 H 0.794513 0.127035 0.580213 0.088 Uiso 0.5 1 d R U P L 2
O4M O 0.928(3) 0.456(4) 0.889(4) 0.063(16) Uiso 0.12 1 d D . P M 2
H4M H 0.892168 0.465546 0.857600 0.094 Uiso 0.12 1 calc R U P M 2
C4M C 0.964(6) 0.528(5) 0.909(7) 0.08(3) Uiso 0.12 1 d D . P M 2
H4M1 H 0.951074 0.566935 0.871073 0.122 Uiso 0.12 1 calc R U P M 2
H4M2 H 1.013605 0.517875 0.918749 0.122 Uiso 0.12 1 calc R U P M 2
H4M3 H 0.953243 0.548510 0.952772 0.122 Uiso 0.12 1 calc R U P M 2
O7W O 0.7639(11) 0.5431(17) 0.6107(12) 0.053(6) Uani 0.35 1 d . U P N 1
H7W1 H 0.760475 0.516007 0.574815 0.079 Uiso 0.35 1 d R U P N 1
H7W2 H 0.780159 0.516227 0.646033 0.079 Uiso 0.35 1 d R U P N 1
O7X O 0.7971(18) 0.5454(18) 0.6165(16) 0.044(7) Uani 0.25 1 d . U P O 2
H7X1 H 0.772616 0.507786 0.596135 0.065 Uiso 0.25 1 d R U P O 2
H7X2 H 0.812783 0.566327 0.584327 0.065 Uiso 0.25 1 d R U P O 2
O7Y O 0.747(2) 0.535(3) 0.567(3) 0.073(12) Uiso 0.2 1 d . . P P 3
O8W O 0.8145(4) 0.4157(5) 0.7085(5) 0.046(2) Uani 0.75 1 d . . P Q 1
H8W1 H 0.850151 0.391336 0.728982 0.069 Uiso 0.75 1 d R U P Q 1
H8W2 H 0.811900 0.453856 0.735720 0.069 Uiso 0.75 1 d R U P Q 1
O9W O 0.9033(15) 0.4225(19) 0.8415(16) 0.062(8) Uani 0.25 1 d . . P R 1
H9W1 H 0.897123 0.382929 0.865647 0.093 Uiso 0.25 1 d R U P R 1
H9W2 H 0.944748 0.419890 0.840466 0.093 Uiso 0.25 1 d R U P R 1
O5M O 1.045(4) 0.533(5) 0.907(4) 0.08(2) Uiso 0.12 1 d D . P S 1
H5M H 1.042289 0.485869 0.919322 0.119 Uiso 0.12 1 calc R U P S 1
C5M C 0.989(4) 0.577(6) 0.918(6) 0.07(2) Uiso 0.12 1 d D . P S 1
H5M1 H 0.954047 0.581483 0.872660 0.100 Uiso 0.12 1 calc R U P S 1
H5M2 H 1.003616 0.630049 0.935531 0.100 Uiso 0.12 1 calc R U P S 1
H5M3 H 0.968771 0.549500 0.952833 0.100 Uiso 0.12 1 calc R U P S 1
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'
Gd Gd -8.8380 11.9157 '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 O2 103.23(17) . . ?
O1 Gd1 O4 149.13(16) . . ?
O2 Gd1 O4 92.89(16) . . ?
O1 Gd1 O3 77.34(17) . . ?
O2 Gd1 O3 68.25(14) . . ?
O4 Gd1 O3 84.69(16) . . ?
O1 Gd1 O1W 96.05(18) . . ?
O2 Gd1 O1W 149.11(18) . . ?
O4 Gd1 O1W 82.08(17) . . ?
O3 Gd1 O1W 140.60(17) . . ?
O1 Gd1 N1 138.87(17) . . ?
O2 Gd1 N1 75.45(17) . . ?
O4 Gd1 N1 70.44(17) . . ?
O3 Gd1 N1 134.51(17) . . ?
O1W Gd1 N1 74.16(18) . . ?
O1 Gd1 N9 73.49(17) . . ?
O2 Gd1 N9 88.49(18) . . ?
O4 Gd1 N9 133.89(16) . . ?
O3 Gd1 N9 137.04(17) . . ?
O1W Gd1 N9 74.02(18) . . ?
N1 Gd1 N9 65.39(17) . . ?
O1 Gd1 N4 81.72(17) . . ?
O2 Gd1 N4 138.37(16) . . ?
O4 Gd1 N4 68.99(16) . . ?
O3 Gd1 N4 72.84(16) . . ?
O1W Gd1 N4 67.76(17) . . ?
N1 Gd1 N4 126.96(18) . . ?
N9 Gd1 N4 131.40(17) . . ?
O1 Gd1 Gd2 101.60(12) . . ?
O2 Gd1 Gd2 36.68(12) . . ?
O4 Gd1 Gd2 76.00(11) . . ?
O3 Gd1 Gd2 35.53(11) . . ?
O1W Gd1 Gd2 157.97(13) . . ?
N1 Gd1 Gd2 100.10(12) . . ?
N9 Gd1 Gd2 123.63(13) . . ?
N4 Gd1 Gd2 101.69(11) . . ?
O3 Gd2 O5 78.09(16) . . ?
O3 Gd2 O2 66.38(13) . . ?
O5 Gd2 O2 78.15(16) . . ?
O3 Gd2 O7 139.49(17) . . ?
O5 Gd2 O7 82.10(18) . . ?
O2 Gd2 O7 75.19(17) . . ?
O3 Gd2 O2W 139.49(17) . . ?
O5 Gd2 O2W 82.10(18) . . ?
O2 Gd2 O2W 75.19(17) . . ?
O3 Gd2 O6 142.34(18) . 2_656 ?
O5 Gd2 O6 116.06(13) . 2_656 ?
O2 Gd2 O6 147.62(18) . 2_656 ?
O2W Gd2 O6 78.17(19) . 2_656 ?
O3 Gd2 O5 128.00(16) . 2_656 ?
O5 Gd2 O5 63.29(16) . 2_656 ?
O2 Gd2 O5 130.36(16) . 2_656 ?
O2W Gd2 O5 69.86(18) . 2_656 ?
O6 Gd2 O5 52.79(13) 2_656 2_656 ?
O3 Gd2 O10 72.58(17) . . ?
O5 Gd2 O10 78.80(18) . . ?
O2 Gd2 O10 136.08(17) . . ?
O7 Gd2 O10 136.93(13) . . ?
O6 Gd2 O10 76.30(19) 2_656 . ?
O5 Gd2 O10 67.07(18) 2_656 . ?
O3 Gd2 O3W 72.58(17) . . ?
O5 Gd2 O3W 78.80(18) . . ?
O2 Gd2 O3W 136.08(17) . . ?
O2W Gd2 O3W 136.93(13) . . ?
O6 Gd2 O3W 76.30(19) 2_656 . ?
O5 Gd2 O3W 67.07(18) 2_656 . ?
O3 Gd2 N3 76.48(17) . . ?
O5 Gd2 N3 146.96(18) . . ?
O2 Gd2 N3 109.88(17) . . ?
O7 Gd2 N3 130.80(17) . . ?
O2W Gd2 N3 130.80(17) . . ?
O6 Gd2 N3 74.84(16) 2_656 . ?
O5 Gd2 N3 119.56(17) 2_656 . ?
O10 Gd2 N3 73.71(17) . . ?
O3W Gd2 N3 73.71(17) . . ?
O3 Gd2 N2 104.72(18) . . ?
O5 Gd2 N2 144.42(18) . . ?
O2 Gd2 N2 71.18(17) . . ?
O7 Gd2 N2 73.12(17) . . ?
O2W Gd2 N2 73.12(17) . . ?
O6 Gd2 N2 83.76(17) 2_656 . ?
O5 Gd2 N2 127.06(17) 2_656 . ?
O10 Gd2 N2 136.44(17) . . ?
O3W Gd2 N2 136.44(17) . . ?
N3 Gd2 N2 63.76(16) . . ?
O3 Gd2 C46 139.97(18) . 2_656 ?
O5 Gd2 C46 89.73(15) . 2_656 ?
O2 Gd2 C46 148.19(18) . 2_656 ?
O7 Gd2 C46 74.07(18) . 2_656 ?
O2W Gd2 C46 74.07(18) . 2_656 ?
O6 Gd2 C46 26.36(15) 2_656 2_656 ?
O5 Gd2 C46 26.55(15) 2_656 2_656 ?
O10 Gd2 C46 67.65(18) . 2_656 ?
O3W Gd2 C46 67.65(18) . 2_656 ?
N3 Gd2 C46 96.35(17) . 2_656 ?
N2 Gd2 C46 106.99(18) . 2_656 ?
C2 O1 Gd1 136.9(4) . . ?
C21 O2 Gd1 128.0(4) . . ?
C21 O2 Gd2 122.3(4) . . ?
Gd1 O2 Gd2 108.66(19) . . ?
C36 O3 Gd2 123.5(4) . . ?
C36 O3 Gd1 127.5(4) . . ?
Gd2 O3 Gd1 108.94(18) . . ?
C14 N1 C15 115.4(6) . . ?
C14 N1 Gd1 114.8(4) . . ?
C15 N1 Gd1 113.4(4) . . ?
C14 N1 H1N 103.7 . . ?
C15 N1 H1N 103.7 . . ?
Gd1 N1 H1N 103.7 . . ?
C23 N2 C24 108.8(5) . . ?
C23 N2 Gd2 117.2(4) . . ?
C24 N2 Gd2 116.3(4) . . ?
C23 N2 H2N 104.3 . . ?
C24 N2 H2N 104.3 . . ?
Gd2 N2 H2N 104.3 . . ?
C29 N3 C30 114.7(5) . . ?
C29 N3 Gd2 110.3(4) . . ?
C30 N3 Gd2 110.4(4) . . ?
C29 N3 H3N 107.0 . . ?
C30 N3 H3N 107.0 . . ?
Gd2 N3 H3N 107.0 . . ?
C38 N4 C39 111.9(6) . . ?
C38 N4 Gd1 108.3(4) . . ?
C39 N4 Gd1 132.3(4) . . ?
C38 N4 H4N 99.0 . . ?
C39 N4 H4N 99.0 . . ?
Gd1 N4 H4N 99.0 . . ?
C44 N5 C45 118.0(6) . . ?
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 113.5(6) . . ?
C9 N9 Gd1 117.8(4) . . ?
C1 N9 Gd1 109.3(4) . . ?
C9 N9 H9N 105.0 . . ?
C1 N9 H9N 105.0 . . ?
Gd1 N9 H9N 105.0 . . ?
C7 C1 N9 110.2(6) . . ?
C7 C1 H1A 109.6 . . ?
N9 C1 H1A 109.6 . . ?
C7 C1 H1B 109.6 . . ?
N9 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C7 120.2(6) . . ?
O1 C2 C3 120.9(6) . . ?
C7 C2 C3 118.9(6) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 C45 118.8(6) . . ?
C2 C3 C45 121.0(6) . . ?
C3 C4 C5 121.7(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.8(6) . . ?
C6 C5 C8 120.9(7) . . ?
C4 C5 C8 121.3(7) . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 119.6(6) . . ?
C6 C7 C1 120.9(6) . . ?
C2 C7 C1 119.4(6) . . ?
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 112.0(6) . . ?
N9 C9 C14 108.6(6) . . ?
C10 C9 C14 109.8(6) . . ?
N9 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C14 C9 H9 108.8 . . ?
C11 C10 C9 113.3(6) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 C12 110.6(7) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 109.4(7) . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.5(6) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 116.2(6) . . ?
N1 C14 C9 110.7(6) . . ?
C13 C14 C9 110.3(6) . . ?
N1 C14 H14 106.3 . . ?
C13 C14 H14 106.3 . . ?
C9 C14 H14 106.3 . . ?
N1 C15 C16 112.1(5) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 119.1(7) . . ?
C17 C16 C15 121.7(6) . . ?
C21 C16 C15 119.2(6) . . ?
C16 C17 C18 122.6(7) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.2(7) . . ?
C19 C18 C22 121.5(8) . . ?
C17 C18 C22 120.2(8) . . ?
C18 C19 C20 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 C23 119.0(6) . . ?
C19 C20 C23 121.7(7) . . ?
O2 C21 C20 119.1(6) . . ?
O2 C21 C16 121.5(6) . . ?
C20 C21 C16 119.3(6) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C20 112.8(6) . . ?
N2 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
N2 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N2 C24 C29 110.8(5) . . ?
N2 C24 C25 112.5(6) . . ?
C29 C24 C25 109.6(6) . . ?
N2 C24 H24 107.9 . . ?
C29 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C25 C24 111.6(7) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.3(7) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.6(7) . . ?
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 110.2(6) . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N3 C29 C24 109.8(5) . . ?
N3 C29 C28 115.7(6) . . ?
C24 C29 C28 109.9(6) . . ?
N3 C29 H29 107.0 . . ?
C24 C29 H29 107.0 . . ?
C28 C29 H29 107.0 . . ?
N3 C30 C31 109.0(5) . . ?
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 119.9(6) . . ?
C32 C31 C30 121.3(6) . . ?
C36 C31 C30 118.7(6) . . ?
C31 C32 C33 121.8(7) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 117.8(7) . . ?
C34 C33 C37 121.2(8) . . ?
C32 C33 C37 121.0(8) . . ?
C33 C34 C35 122.2(7) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 C38 122.2(6) . . ?
C36 C35 C38 119.0(6) . . ?
O3 C36 C31 120.6(6) . . ?
O3 C36 C35 119.9(6) . . ?
C31 C36 C35 119.5(6) . . ?
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 109.9(5) . . ?
C35 C38 H38A 109.7 . . ?
N4 C38 H38A 109.7 . . ?
C35 C38 H38B 109.7 . . ?
N4 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N4 C39 C40 110.7(6) . . ?
N4 C39 C44 113.6(6) . . ?
C40 C39 C44 110.7(6) . . ?
N4 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C44 C39 H39 107.2 . . ?
C41 C40 C39 112.3(7) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 110.4(7) . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 110.2(8) . . ?
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(8) . . ?
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 110.5(7) . . ?
N5 C44 C39 108.3(6) . . ?
C43 C44 C39 111.9(6) . . ?
N5 C44 H44 108.7 . . ?
C43 C44 H44 108.7 . . ?
C39 C44 H44 108.7 . . ?
C3 C45 N5 114.5(6) . . ?
C3 C45 H45A 108.6 . . ?
N5 C45 H45A 108.6 . . ?
C3 C45 H45B 108.6 . . ?
N5 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 O4 Gd1 128.2(4) . . ?
C46 O5 Gd2 148.0(4) . . ?
C46 O5 Gd2 95.3(3) . 2_656 ?
Gd2 O5 Gd2 116.61(16) . 2_656 ?
C46 O6 Gd2 95.7(3) . 2_656 ?
O4 C46 O6 122.3(5) . . ?
O4 C46 O5 122.1(5) . . ?
O6 C46 O5 115.7(5) . . ?
O4 C46 Gd2 174.5(5) . 2_656 ?
O6 C46 Gd2 57.9(3) . 2_656 ?
O5 C46 Gd2 58.2(3) . 2_656 ?
Gd1 O1W H1WA 110.8 . . ?
Gd1 O1W H1WB 108.2 . . ?
H1WA O1W H1WB 109.3 . . ?
C1M O1M H1MA 110.0 . . ?
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 . . ?
Gd2 O2W H2W1 109.4 . . ?
Gd2 O2W H2W2 109.4 . . ?
H2W1 O2W H2W2 109.5 . . ?
C3M O3M H3M 109.5 . . ?
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 145.6(6) . . ?
O9 N6 O8 120.7(12) . . ?
O9 N6 O7 120.9(11) . . ?
O8 N6 O7 118.4(10) . . ?
Gd2 O3W H3W1 109.4 . . ?
Gd2 O3W H3W2 109.4 . . ?
H3W1 O3W H3W2 109.5 . . ?
N7 O10 Gd2 144.5(6) . . ?
O11 N7 O12 121.3(13) . . ?
O11 N7 O10 118.6(11) . . ?
O12 N7 O10 119.6(11) . . ?
H3X1 O3X H3X2 109.5 . . ?
O14 N8 O13 116.5(16) . . ?
O14 N8 O15 123.8(18) . . ?
O13 N8 O15 118.9(17) . . ?
H4W1 O4W H4W2 104.7 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C2X O2X H2X 109.5 . . ?
O2X C2X H2X1 109.5 . . ?
O2X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
O2X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 109.5 . . ?
C6M O6M H6M 109.5 . . ?
O6M C6M H6M1 109.5 . . ?
O6M C6M H6M2 109.5 . . ?
H6M1 C6M H6M2 109.5 . . ?
O6M C6M H6M3 109.5 . . ?
H6M1 C6M H6M3 109.5 . . ?
H6M2 C6M H6M3 109.5 . . ?
C6X O6X H6X 109.5 . . ?
O6X C6X H6X1 109.5 . . ?
O6X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 109.5 . . ?
O6X C6X H6X3 109.5 . . ?
H6X1 C6X H6X3 109.5 . . ?
H6X2 C6X H6X3 109.5 . . ?
H6W1 O6W H6W2 109.5 . . ?
C4M O4M H4M 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
H7W1 O7W H7W2 109.5 . . ?
H7X1 O7X H7X2 104.7 . . ?
H8W1 O8W H8W2 104.7 . . ?
H9W1 O9W H9W2 104.7 . . ?
C5M O5M H5M 109.5 . . ?
O5M C5M H5M1 109.5 . . ?
O5M C5M H5M2 109.5 . . ?
H5M1 C5M H5M2 109.5 . . ?
O5M C5M H5M3 109.5 . . ?
H5M1 C5M H5M3 109.5 . . ?
H5M2 C5M H5M3 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 2.268(4) . ?
Gd1 O2 2.309(5) . ?
Gd1 O4 2.347(4) . ?
Gd1 O3 2.363(5) . ?
Gd1 O1W 2.415(5) . ?
Gd1 N1 2.619(6) . ?
Gd1 N9 2.622(6) . ?
Gd1 N4 2.814(6) . ?
Gd1 Gd2 3.8465(15) . ?
Gd2 O3 2.363(5) . ?
Gd2 O5 2.377(4) . ?
Gd2 O2 2.425(5) . ?
Gd2 O7 2.435(5) . ?
Gd2 O2W 2.435(5) . ?
Gd2 O6 2.466(4) 2_656 ?
Gd2 O5 2.470(4) 2_656 ?
Gd2 O10 2.540(5) . ?
Gd2 O3W 2.540(5) . ?
Gd2 N3 2.585(6) . ?
Gd2 N2 2.697(6) . ?
Gd2 C46 2.896(6) 2_656 ?
O1 C2 1.344(8) . ?
O2 C21 1.336(9) . ?
O3 C36 1.352(8) . ?
N1 C14 1.470(9) . ?
N1 C15 1.491(9) . ?
N1 H1N 1.0000 . ?
N2 C23 1.478(9) . ?
N2 C24 1.492(8) . ?
N2 H2N 1.0000 . ?
N3 C29 1.482(8) . ?
N3 C30 1.485(8) . ?
N3 H3N 1.0000 . ?
N4 C38 1.492(9) . ?
N4 C39 1.497(9) . ?
N4 H4N 1.0000 . ?
N5 C44 1.491(10) . ?
N5 C45 1.513(9) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N9 C9 1.477(9) . ?
N9 C1 1.491(9) . ?
N9 H9N 1.0000 . ?
C1 C7 1.489(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.403(10) . ?
C2 C3 1.411(9) . ?
C3 C4 1.389(10) . ?
C3 C45 1.489(10) . ?
C4 C5 1.395(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(10) . ?
C5 C8 1.523(9) . ?
C6 C7 1.395(9) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.531(10) . ?
C9 C14 1.552(10) . ?
C9 H9 1.0000 . ?
C10 C11 1.520(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.522(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.541(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 1.0000 . ?
C15 C16 1.498(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.389(10) . ?
C16 C21 1.411(9) . ?
C17 C18 1.391(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(12) . ?
C18 C22 1.491(11) . ?
C19 C20 1.421(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(10) . ?
C20 C23 1.490(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.523(9) . ?
C24 C25 1.525(10) . ?
C24 H24 1.0000 . ?
C25 C26 1.518(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.537(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.520(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.539(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 1.0000 . ?
C30 C31 1.503(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.390(10) . ?
C31 C36 1.399(10) . ?
C32 C33 1.395(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(12) . ?
C33 C37 1.501(11) . ?
C34 C35 1.397(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.416(9) . ?
C35 C38 1.483(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.533(10) . ?
C39 C44 1.537(9) . ?
C39 H39 1.0000 . ?
C40 C41 1.531(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.528(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.518(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.522(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O4 C46 1.264(7) . ?
O5 C46 1.300(7) . ?
O6 C46 1.292(7) . ?
O1W H1WA 0.8425 . ?
O1W H1WB 0.8369 . ?
O1M C1M 1.416(12) . ?
O1M H1MA 0.8470 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2W H2W1 0.8400 . ?
O2W H2W2 0.8403 . ?
O3M C3M 1.426(13) . ?
O3M H3M 0.8400 . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O7 N6 1.279(10) . ?
O8 N6 1.274(11) . ?
O9 N6 1.272(11) . ?
O3W H3W1 0.8400 . ?
O3W H3W2 0.8399 . ?
O10 N7 1.295(9) . ?
O11 N7 1.256(11) . ?
O12 N7 1.270(11) . ?
O3X H3X1 0.8196 . ?
O3X H3X2 0.8196 . ?
O13 N8 1.277(13) . ?
O14 N8 1.267(14) . ?
O15 N8 1.276(15) . ?
O4W H4W1 0.8400 . ?
O4W H4W2 0.8400 . ?
O2M C2M 1.402(10) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O2X C2X 1.425(11) . ?
O2X H2X 0.8400 . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 0.9800 . ?
O6M C6M 1.426(13) . ?
O6M H6M 0.8400 . ?
C6M H6M1 0.9800 . ?
C6M H6M2 0.9800 . ?
C6M H6M3 0.9800 . ?
O6X C6X 1.416(14) . ?
O6X H6X 0.8400 . ?
C6X H6X1 0.9800 . ?
C6X H6X2 0.9800 . ?
C6X H6X3 0.9800 . ?
O6W H6W1 0.8196 . ?
O6W H6W2 0.8196 . ?
O4M C4M 1.421(15) . ?
O4M H4M 0.8400 . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
O7W H7W1 0.8196 . ?
O7W H7W2 0.8196 . ?
O7X H7X1 0.8400 . ?
O7X H7X2 0.8400 . ?
O8W H8W1 0.8401 . ?
O8W H8W2 0.8401 . ?
O9W H9W1 0.8401 . ?
O9W H9W2 0.8401 . ?
O5M C5M 1.419(14) . ?
O5M H5M 0.8400 . ?
C5M H5M1 0.9800 . ?
C5M H5M2 0.9800 . ?
C5M H5M3 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
N1 H1N O6X^b 1.00 2.22 3.17(4) 159.0 . yes
N2 H2N O9^b 1.00 1.98 2.910(15) 154.0 . yes
N2 H2N O3M^a 1.00 2.59 3.537(17) 158.0 . yes
N3 H3N O12^b 1.00 2.03 2.984(16) 158.1 . yes
N5 H5A O1 0.91 2.05 2.680(8) 124.9 . yes
N5 H5B O15^a 0.91 2.19 2.98(3) 144.6 . yes
N5 H5B O4W^b 0.91 2.07 2.79(3) 135.2 . yes
N9 H9N O1M 1.00 2.18 3.158(9) 164.4 . yes
C26 H26A O13^a 0.99 2.52 3.36(2) 143.0 3_445 yes
C27 H27A O3X^b 0.99 2.53 3.37(3) 141.9 4_546 yes
C29 H29 O6 1.00 2.34 3.089(8) 131.0 2_656 yes
C38 H38B O4 0.99 2.61 3.227(9) 120.6 . yes
C43 H43A O13^a 0.99 2.55 3.43(2) 148.9 . yes
C43 H43A O4W^b 0.99 2.56 3.29(3) 130.2 . yes
O1M H1MA O2M^a 0.85 1.88 2.686(13) 159.4 . yes
O1M H1MA O2X^b 0.85 2.19 3.02(4) 167.6 . yes
O2M^a H2M^a O15^a 0.84 2.32 3.07(3) 148.9 4_647 yes
O2X^b H2X^b O4W^b 0.84 2.24 3.04(6) 158.7 4_647 yes
C2X^b H2X1^b O4W^b 0.98 2.34 3.26(5) 155.2 3_545 yes
O3M^a H3M^a O7W^a 0.84 2.08 2.91(3) 167.8 3_445 yes
O5M^a H5M^a O14^a 0.84 2.56 3.07(8) 121.1 3_545 yes
O6M^a H6M^a O8W^a 0.84 2.13 2.794(17) 136.1 . yes
O6X^b H6X^b O4 0.84 2.23 2.99(5) 150.5 . yes
C6X^b H6X1^b O7X^b 0.98 2.52 3.23(6) 128.9 . yes
C6X^b H6X2^b O6 0.98 2.07 2.81(4) 130.1 . yes
C6X^b H6X3^b O3X^b 0.98 1.84 2.75(5) 154.2 3_545 yes
O1W H1WA O8W^a 0.84 2.22 2.717(10) 117.8 . yes
O1W H1WB O1M 0.84 1.85 2.662(8) 164.1 . yes
O2W^a H2W1^a O7^b 0.84 1.95 2.750(10) 158.6 2_656 yes
O2W^a H2W2^a O3M^a 0.84 2.29 2.735(18) 113.2 . yes
O3W^a H3W2^a O10^b 0.84 1.89 2.692(11) 160.7 2_656 yes
O3X^b H3X2^b O11^b 0.82 2.22 2.78(3) 126.4 . yes
O4W^b H4W2^b O5W^b 0.84 2.38 3.19(8) 163.0 . yes
O6W^b H6W1^b O9^b 0.82 2.03 2.78(2) 152.7 2_656 yes
O6W^b H6W2^b O12^b 0.82 2.02 2.724(18) 143.3 3_545 yes
O7W^a H7W2^a O8W^a 0.82 2.10 2.88(3) 159.4 . yes
O7X^b H7X2^b O9^b 0.84 2.10 2.89(3) 156.2 3 yes
O8W^a H8W1^a O9W^a 0.84 2.24 2.76(3) 119.8 . yes
