#------------------------------------------------------------------------------
#$Date: 2021-04-16 03:01:04 +0200 (vie 16 de abr de 2021) $
#$Revision: 264219 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561840.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_1561840
loop_
_publ_author_name
'Buch, Christian Dirk'
'Hansen, Steen H.'
'Mitcov, Dmitri'
'Tram, Camilla Mia'
'Nichol, Gary Stephen'
'Brechin, Euan K.'
'Piligkos, Stergios'
_publ_section_title
;
 Design of Pure Heterodinuclear Lanthanoid Cryptate Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00987G
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C39 H45 Gd N10 O9 Y, N O3, 2.5(H2 O), 1[H2O]'
_chemical_formula_sum            'C39 H52 Gd N11 O15.5 Y'
_chemical_formula_weight         1169.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2747qc
_audit_creation_date             2021-02-03
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6312(4)
_cell_length_b                   17.6312(4)
_cell_length_c                   29.2044(12)
_cell_measurement_reflns_used    9195
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.390
_cell_volume                     9078.5(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            118541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.811
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.802
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.6938.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       rod
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 3994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0289
_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)+(0.0283P)²+13.6477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9540
_reflns_number_total             10414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4647_0m_a
_cod_original_cell_volume        9078.5(6)
_cod_original_formula_sum        'C39 H52 Gd N11 O15.50 Y'
_cod_database_code               1561840
_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_max   0.759
_shelx_estimated_absorpt_t_min   0.187
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Gd1, Y1A}
{Y2, Gd2A}
3. Restrained distances
 O16-H16D = O16-H16E = O14-H14A = O15_$1-H15_$6 = O13A-H13C = O13A-H13D = O13-
 H13A = O13-H13B
 0.84 with sigma of 0.02
 H16E-H16D_$7 = H14A_$7-H14A = H15_$2-H15_$3
 1.35 with sigma of 0.04
 H13B-H13A = H13C-H13D = H16E_$4-H16D_$5
 1.35 with sigma of 0.04
 O12A-N11A \\sim O11A-N11A \\sim O10A-N11A \\sim O10-N11 \\sim O11-N11 \\sim
O12-N11
 with sigma of 0.02
 N9-O4A \\sim N9-O4 \\sim N9-O5 \\sim N9-O6
 with sigma of 0.02
4. Restrained planarity
 N9, O4A, O6, O5
 with sigma of 0.1
 N9, O4, O5, O6
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Gd1) = Uanis(Y1A)
Uanis(Y2) = Uanis(Gd2A)
6. Rigid body (RIGU) restrains
 O10, O11, O12, N11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10A, O11A, O12A, N11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, O4, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4A, N9, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{O7, O8, O9, N10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10, O11, O12, N11}
{O7, O8, O9, N10} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O10A, O11A, O12A, N11A}
8. Others
 Sof(Y1A)=Sof(Gd2A)=1-FVAR(1)
 Sof(Gd1)=Sof(Y2)=FVAR(1)
 Sof(O4A)=1-FVAR(2)
 Sof(O4)=FVAR(2)
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) N11(0.5) O10A(0.5) O11A(0.5) O12A(0.5)
 N11A(0.5) O13(0.5) H13A(0.5) H13B(0.5) O13A(0.5) H13C(0.5) H13D(0.5) H16D(0.5)
9.a Everything fixed:
 O13, H13A, H13B, O13A, H13C, H13D, O14, H14A, O15, H15, O16, H16D, H16E
9.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
9.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C17(H17), C18(H18),
 C21(H21), C23(H23), C26(H26), C27(H27)
9.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_submission_original_sample_id D8V4647
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
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 0.14283(2) 0.60685(2) 0.39647(2) 0.01949(10) Uani 0.4676(18) 1 d . . P A
1
Y2 Y 0.05058(2) 0.68310(2) 0.49171(2) 0.02067(10) Uani 0.4676(18) 1 d . . P A 1
Y1A Y 0.14283(2) 0.60685(2) 0.39647(2) 0.01949(10) Uani 0.5324(18) 1 d . . P A
2
Gd2A Gd 0.05058(2) 0.68310(2) 0.49171(2) 0.02067(10) Uani 0.5324(18) 1 d . . P
A 2
O1 O 0.1753(2) 0.6483(2) 0.46911(10) 0.0227(7) Uani 1 1 d . . . . .
O2 O 0.0846(2) 0.7225(2) 0.41897(11) 0.0245(7) Uani 1 1 d . . . . .
O3 O 0.0387(2) 0.57121(19) 0.44576(12) 0.0257(7) Uani 1 1 d . . . . .
O4 O 0.1759(4) 0.4877(4) 0.4508(2) 0.039(2) Uani 0.622(12) 1 d D . P A 1
O5 O 0.2559(3) 0.5331(3) 0.41107(16) 0.0534(12) Uani 1 1 d D . . . .
O6 O 0.2958(3) 0.4516(3) 0.46175(18) 0.0578(13) Uani 1 1 d D . . B 1
O7 O -0.0755(2) 0.6875(2) 0.43435(13) 0.0362(9) Uani 1 1 d D . . . .
O8 O -0.0441(2) 0.7827(2) 0.47659(11) 0.0275(7) Uani 1 1 d D . . . .
O9 O -0.1338(3) 0.7952(3) 0.42544(17) 0.0597(15) Uani 1 1 d D . . . .
N10 N -0.0862(3) 0.7554(3) 0.44473(15) 0.0349(11) Uani 1 1 d D . . . .
N1 N 0.2539(2) 0.6850(3) 0.38417(13) 0.0228(9) Uani 1 1 d . . . . .
N2 N 0.1214(3) 0.6267(2) 0.55696(14) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.0730(3) 0.6626(3) 0.33184(14) 0.0336(11) Uani 1 1 d . . . . .
N4 N 0.1067(3) 0.8074(2) 0.50334(15) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.1050(3) 0.4833(3) 0.36403(16) 0.0352(11) Uani 1 1 d . . . . .
N6 N -0.0606(3) 0.6227(2) 0.52676(15) 0.0276(10) Uani 1 1 d . . . . .
N7 N 0.2051(2) 0.5801(3) 0.31556(14) 0.0276(10) Uani 1 1 d . . . . .
N8 N 0.0140(3) 0.7399(3) 0.57350(14) 0.0291(10) Uani 1 1 d . . . . .
N9 N 0.2466(3) 0.4824(4) 0.43845(19) 0.0614(18) Uani 1 1 d D . . . .
C1 C 0.2438(3) 0.6527(3) 0.48732(16) 0.0214(10) Uani 1 1 d . . . . .
C2 C 0.3084(3) 0.6740(3) 0.46128(16) 0.0246(10) Uani 1 1 d . . . . .
C3 C 0.3796(3) 0.6744(3) 0.48206(17) 0.0280(11) Uani 1 1 d . . . . .
H3 H 0.422121 0.689856 0.464389 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3914(4) 0.6533(3) 0.52762(17) 0.0325(12) Uani 1 1 d . . . . .
C5 C 0.3275(3) 0.6359(3) 0.55317(18) 0.0298(12) Uani 1 1 d . . . . .
H5 H 0.333550 0.622748 0.584502 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2543(3) 0.6369(3) 0.53462(16) 0.0246(10) Uani 1 1 d . . . . .
C7 C 0.4701(4) 0.6515(4) 0.5479(2) 0.0451(16) Uani 1 1 d . . . . .
H7A H 0.487598 0.703510 0.553322 0.068 Uiso 1 1 calc R U . . .
H7B H 0.504759 0.626150 0.526598 0.068 Uiso 1 1 calc R U . . .
H7C H 0.469083 0.623746 0.576964 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3080(3) 0.6947(3) 0.41307(18) 0.0264(11) Uani 1 1 d . . . . .
H8 H 0.352720 0.718106 0.401668 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1922(3) 0.6210(3) 0.56555(17) 0.0276(12) Uani 1 1 d . . . . .
H9 H 0.205545 0.604650 0.595479 0.033 Uiso 1 1 calc R U . . .
C10 C 0.0787(3) 0.7903(3) 0.40017(18) 0.0255(11) Uani 1 1 d . . . . .
C11 C 0.0616(3) 0.7965(3) 0.35281(18) 0.0331(13) Uani 1 1 d . . . . .
C12 C 0.0513(3) 0.8680(4) 0.3329(2) 0.0441(17) Uani 1 1 d . . . . .
H12 H 0.038166 0.870860 0.301432 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0595(3) 0.9345(4) 0.3572(3) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.0799(3) 0.9281(3) 0.4034(2) 0.0403(16) Uani 1 1 d . . . . .
H14 H 0.087180 0.973171 0.420738 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0900(3) 0.8574(3) 0.42524(19) 0.0298(12) Uani 1 1 d . . . . .
C16 C 0.0487(4) 1.0119(5) 0.3362(3) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.004433 1.036510 0.350092 0.112 Uiso 1 1 calc R U . . .
H16B H 0.040594 1.006634 0.303178 0.112 Uiso 1 1 calc R U . . .
H16C H 0.093923 1.042832 0.341762 0.112 Uiso 1 1 calc R U . . .
C17 C 0.0556(3) 0.7318(4) 0.32286(18) 0.0370(15) Uani 1 1 d . . . . .
H17 H 0.036511 0.741444 0.292991 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1095(3) 0.8615(3) 0.47392(19) 0.0310(11) Uani 1 1 d . . . . .
H18 H 0.126011 0.909457 0.484961 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0080(3) 0.5122(3) 0.44669(17) 0.0219(10) Uani 1 1 d . . . . .
C20 C 0.0035(3) 0.4471(3) 0.41872(18) 0.0244(10) Uani 1 1 d . . . . .
C21 C -0.0451(3) 0.3840(3) 0.42231(19) 0.0293(11) Uani 1 1 d . . . . .
H21 H -0.033834 0.340379 0.404430 0.035 Uiso 1 1 calc R U . . .
C22 C -0.1081(3) 0.3818(3) 0.45033(18) 0.0283(11) Uani 1 1 d . . . . .
C23 C -0.1209(3) 0.4460(3) 0.47602(17) 0.0276(11) Uani 1 1 d . . . . .
H23 H -0.164850 0.447403 0.494784 0.033 Uiso 1 1 calc R U . . .
C24 C -0.0727(3) 0.5098(3) 0.47620(16) 0.0217(10) Uani 1 1 d . . . . .
C25 C -0.1563(4) 0.3119(4) 0.4526(2) 0.0446(15) Uani 1 1 d . . . . .
H25A H -0.124584 0.268285 0.460720 0.067 Uiso 1 1 calc R U . . .
H25B H -0.179993 0.303078 0.422739 0.067 Uiso 1 1 calc R U . . .
H25C H -0.195765 0.318703 0.475873 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0599(3) 0.4363(3) 0.38254(19) 0.0330(12) Uani 1 1 d . . . . .
H26 H 0.063406 0.385973 0.371080 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0963(3) 0.5650(3) 0.51078(17) 0.0248(10) Uani 1 1 d . . . . .
H27 H -0.145345 0.556861 0.523325 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2713(3) 0.6994(3) 0.33566(16) 0.0260(11) Uani 1 1 d . . . . .
H28A H 0.319652 0.727596 0.332827 0.031 Uiso 1 1 calc R U . . .
H28B H 0.230491 0.729880 0.321391 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2776(3) 0.6225(3) 0.31231(17) 0.0278(11) Uani 1 1 d . . . . .
H29A H 0.290992 0.629733 0.279689 0.033 Uiso 1 1 calc R U . . .
H29B H 0.318489 0.592624 0.326939 0.033 Uiso 1 1 calc R U . . .
C30 C 0.0711(3) 0.6099(5) 0.29244(18) 0.0489(18) Uani 1 1 d . . . . .
H30A H 0.039114 0.630529 0.267525 0.059 Uiso 1 1 calc R U . . .
H30B H 0.050777 0.559894 0.301751 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1545(3) 0.6028(4) 0.27673(17) 0.0397(15) Uani 1 1 d . . . . .
H31A H 0.158040 0.564474 0.252050 0.048 Uiso 1 1 calc R U . . .
H31B H 0.171777 0.652004 0.264175 0.048 Uiso 1 1 calc R U . . .
C32 C 0.1472(4) 0.4525(4) 0.3239(2) 0.0506(19) Uani 1 1 d . . . . .
H32A H 0.114137 0.454072 0.296569 0.061 Uiso 1 1 calc R U . . .
H32B H 0.160610 0.398871 0.329862 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2193(3) 0.4975(3) 0.3145(2) 0.0376(14) Uani 1 1 d . . . . .
H33A H 0.258115 0.484545 0.337694 0.045 Uiso 1 1 calc R U . . .
H33B H 0.239533 0.483289 0.284021 0.045 Uiso 1 1 calc R U . . .
C34 C 0.0714(3) 0.6158(3) 0.59703(17) 0.0331(12) Uani 1 1 d . . . . .
H34A H 0.099030 0.589953 0.622053 0.040 Uiso 1 1 calc R U . . .
H34B H 0.026739 0.584704 0.588608 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0467(4) 0.6943(3) 0.61199(16) 0.0342(12) Uani 1 1 d . . . . .
H35A H 0.008239 0.689514 0.636535 0.041 Uiso 1 1 calc R U . . .
H35B H 0.090888 0.721610 0.624843 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1168(4) 0.8277(3) 0.55168(18) 0.0334(13) Uani 1 1 d . . . . .
H36A H 0.135096 0.880642 0.554223 0.040 Uiso 1 1 calc R U . . .
H36B H 0.154911 0.793923 0.566004 0.040 Uiso 1 1 calc R U . . .
C37 C 0.0416(4) 0.8195(3) 0.57566(19) 0.0357(13) Uani 1 1 d . . . . .
H37A H 0.047068 0.834922 0.608085 0.043 Uiso 1 1 calc R U . . .
H37B H 0.003951 0.853400 0.561102 0.043 Uiso 1 1 calc R U . . .
C38 C -0.0998(4) 0.6579(3) 0.56633(17) 0.0334(13) Uani 1 1 d . . . . .
H38A H -0.091790 0.626329 0.593936 0.040 Uiso 1 1 calc R U . . .
H38B H -0.155016 0.659977 0.560173 0.040 Uiso 1 1 calc R U . . .
C39 C -0.0703(3) 0.7379(3) 0.57520(18) 0.0330(13) Uani 1 1 d . . . . .
H39A H -0.091102 0.772915 0.551876 0.040 Uiso 1 1 calc R U . . .
H39B H -0.087699 0.755298 0.605659 0.040 Uiso 1 1 calc R U . . .
O10 O 0.4595(10) 0.7038(10) 0.2915(5) 0.112(5) Uani 0.5 1 d D . P C 1
O11 O 0.4736(9) 0.7355(9) 0.3635(6) 0.144(9) Uani 0.5 1 d D . P C 1
O12 O 0.4936(11) 0.6243(8) 0.3411(6) 0.127(7) Uani 0.5 1 d D . P C 1
N11 N 0.4756(6) 0.6896(6) 0.3307(4) 0.052(3) Uani 0.5 1 d D . P C 1
O10A O 0.5731(9) 0.7120(7) 0.4508(4) 0.093(5) Uani 0.5 1 d D . P D 2
O11A O 0.4902(6) 0.7600(9) 0.4078(6) 0.115(6) Uani 0.5 1 d D . P D 2
O12A O 0.5734(13) 0.6845(9) 0.3806(5) 0.160(9) Uani 0.5 1 d D . P D 2
N11A N 0.5462(5) 0.7193(6) 0.4126(3) 0.036(2) Uani 0.5 1 d D . P D 2
O13 O -0.264370 0.562200 0.561150 0.092 Uani 0.5 1 d D . P E 1
H13A H -0.294050 0.564530 0.589850 0.110 Uiso 0.5 1 d D U P F 1
H13B H -0.305990 0.597760 0.546630 0.110 Uiso 0.5 1 d D U P G 1
O13A O 0.197590 1.032020 0.543840 0.043 Uani 0.5 1 d D . P H 2
H13C H 0.152220 1.035730 0.534420 0.051 Uiso 0.5 1 d D U P I 2
H13D H 0.191110 1.021250 0.572570 0.051 Uiso 0.5 1 d D U P J 2
O14 O -0.060260 0.939740 0.500000 0.045 Uani 1 2 d DS T P . .
H14A H -0.061250 0.899460 0.484250 0.054 Uiso 1 1 d D U . . .
O15 O 0.298350 0.298350 0.500000 0.062 Uani 1 2 d S T P . .
H15 H 0.296640 0.345290 0.489500 0.074 Uiso 1 1 d . U . . .
O16 O 0.050600 1.050600 0.500000 0.053 Uani 1 2 d DS T P . .
H16D H 0.080320 1.043180 0.521350 0.064 Uiso 0.5 1 d D U P . .
H16E H 0.017230 1.017230 0.500000 0.064 Uiso 1 2 d DS U P . .
O4A O 0.2265(11) 0.4063(9) 0.4241(7) 0.094(7) Uani 0.378(12) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.13667729.v1 2021
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.4500
0.00 0.00 1.00 0.2070
-1.00 1.00 0.00 0.0150
1.00 -1.00 0.00 0.0600
-1.00 -1.00 0.00 0.0220
1.00 1.00 0.00 0.0520
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 Y2 42.61(9) . . ?
O1 Gd1 O2 65.31(12) . . ?
O1 Gd1 O3 74.01(12) . . ?
O1 Gd1 O4 69.75(17) . . ?
O1 Gd1 O5 78.72(13) . . ?
O1 Gd1 N1 75.88(13) . . ?
O1 Gd1 N3 134.50(15) . . ?
O1 Gd1 N5 134.23(15) . . ?
O1 Gd1 N7 140.45(12) . . ?
O2 Gd1 Y2 41.22(8) . . ?
O2 Gd1 O3 74.35(12) . . ?
O2 Gd1 O4 126.85(16) . . ?
O2 Gd1 O5 140.27(14) . . ?
O2 Gd1 N1 84.38(14) . . ?
O2 Gd1 N3 69.69(14) . . ?
O2 Gd1 N5 138.35(15) . . ?
O2 Gd1 N7 125.37(13) . . ?
O3 Gd1 Y2 43.24(8) . . ?
O3 Gd1 O4 67.13(16) . . ?
O3 Gd1 O5 112.42(16) . . ?
O3 Gd1 N1 148.32(12) . . ?
O3 Gd1 N3 100.41(14) . . ?
O3 Gd1 N5 78.09(13) . . ?
O3 Gd1 N7 143.16(12) . . ?
O4 Gd1 Y2 86.12(13) . . ?
O5 Gd1 Y2 116.79(11) . . ?
O5 Gd1 O4 45.47(19) . . ?
O5 Gd1 N1 70.46(17) . . ?
O5 Gd1 N3 139.76(16) . . ?
O5 Gd1 N5 79.38(17) . . ?
O5 Gd1 N7 73.73(15) . . ?
N1 Gd1 Y2 106.02(10) . . ?
N1 Gd1 O4 110.83(17) . . ?
N1 Gd1 N3 93.66(15) . . ?
N1 Gd1 N5 131.62(14) . . ?
N1 Gd1 N7 68.51(13) . . ?
N3 Gd1 Y2 102.96(11) . . ?
N3 Gd1 O4 150.62(19) . . ?
N3 Gd1 N5 85.56(18) . . ?
N3 Gd1 N7 66.03(14) . . ?
N5 Gd1 Y2 121.32(10) . . ?
N5 Gd1 O4 66.20(19) . . ?
N5 Gd1 N7 67.19(14) . . ?
N7 Gd1 Y2 166.57(11) . . ?
N7 Gd1 O4 107.24(17) . . ?
O1 Y2 Gd1 41.27(8) . . ?
O1 Y2 O3 73.31(12) . . ?
O1 Y2 O7 125.37(11) . . ?
O1 Y2 O8 139.59(12) . . ?
O1 Y2 N2 69.19(12) . . ?
O1 Y2 N4 83.95(13) . . ?
O1 Y2 N6 138.00(13) . . ?
O1 Y2 N8 124.66(13) . . ?
O2 Y2 Gd1 42.55(9) . . ?
O2 Y2 O1 65.31(12) . . ?
O2 Y2 O3 75.85(12) . . ?
O2 Y2 O7 69.30(12) . . ?
O2 Y2 O8 78.31(12) . . ?
O2 Y2 N2 133.88(14) . . ?
O2 Y2 N4 75.64(14) . . ?
O2 Y2 N6 136.09(14) . . ?
O2 Y2 N8 140.48(13) . . ?
O3 Y2 Gd1 43.71(8) . . ?
O3 Y2 O7 67.43(12) . . ?
O3 Y2 O8 115.31(13) . . ?
O3 Y2 N2 98.27(13) . . ?
O3 Y2 N4 149.02(13) . . ?
O3 Y2 N6 78.86(13) . . ?
O3 Y2 N8 142.14(13) . . ?
O7 Y2 Gd1 84.45(8) . . ?
O8 Y2 Gd1 116.58(8) . . ?
O8 Y2 O7 48.01(12) . . ?
O8 Y2 N2 139.76(12) . . ?
O8 Y2 N8 74.28(12) . . ?
N2 Y2 Gd1 102.85(9) . . ?
N2 Y2 O7 150.85(14) . . ?
N2 Y2 N8 65.52(13) . . ?
N4 Y2 Gd1 105.62(10) . . ?
N4 Y2 O7 112.59(13) . . ?
N4 Y2 O8 69.99(14) . . ?
N4 Y2 N2 92.82(15) . . ?
N4 Y2 N6 131.17(14) . . ?
N4 Y2 N8 68.55(14) . . ?
N6 Y2 Gd1 122.51(10) . . ?
N6 Y2 O7 68.01(13) . . ?
N6 Y2 O8 80.94(14) . . ?
N6 Y2 N2 84.72(15) . . ?
N6 Y2 N8 66.21(15) . . ?
N8 Y2 Gd1 165.92(10) . . ?
N8 Y2 O7 109.58(13) . . ?
O1 Y1A Gd2A 42.61(9) . . ?
O1 Y1A O2 65.31(12) . . ?
O1 Y1A O3 74.01(12) . . ?
O1 Y1A O5 78.72(13) . . ?
O1 Y1A N1 75.88(13) . . ?
O1 Y1A N3 134.50(15) . . ?
O1 Y1A N5 134.23(15) . . ?
O1 Y1A N7 140.45(12) . . ?
O2 Y1A Gd2A 41.22(8) . . ?
O2 Y1A O3 74.35(12) . . ?
O2 Y1A O5 140.27(14) . . ?
O2 Y1A N1 84.38(14) . . ?
O2 Y1A N3 69.69(14) . . ?
O2 Y1A N5 138.35(15) . . ?
O2 Y1A N7 125.37(13) . . ?
O3 Y1A Gd2A 43.24(8) . . ?
O3 Y1A O5 112.42(16) . . ?
O3 Y1A N1 148.32(12) . . ?
O3 Y1A N3 100.41(14) . . ?
O3 Y1A N5 78.09(13) . . ?
O3 Y1A N7 143.16(12) . . ?
O5 Y1A Gd2A 116.79(11) . . ?
O5 Y1A N1 70.46(17) . . ?
O5 Y1A N3 139.76(16) . . ?
O5 Y1A N5 79.38(17) . . ?
O5 Y1A N7 73.73(15) . . ?
N1 Y1A Gd2A 106.02(10) . . ?
N1 Y1A N3 93.66(15) . . ?
N1 Y1A N5 131.62(14) . . ?
N1 Y1A N7 68.51(13) . . ?
N3 Y1A Gd2A 102.96(11) . . ?
N3 Y1A N5 85.56(18) . . ?
N3 Y1A N7 66.03(14) . . ?
N5 Y1A Gd2A 121.32(10) . . ?
N5 Y1A N7 67.19(14) . . ?
N7 Y1A Gd2A 166.57(11) . . ?
O1 Gd2A Y1A 41.27(8) . . ?
O1 Gd2A O3 73.31(12) . . ?
O1 Gd2A O7 125.37(11) . . ?
O1 Gd2A O8 139.59(12) . . ?
O1 Gd2A N2 69.19(12) . . ?
O1 Gd2A N4 83.95(13) . . ?
O1 Gd2A N6 138.00(13) . . ?
O1 Gd2A N8 124.66(13) . . ?
O2 Gd2A Y1A 42.55(9) . . ?
O2 Gd2A O1 65.31(12) . . ?
O2 Gd2A O3 75.85(12) . . ?
O2 Gd2A O7 69.30(12) . . ?
O2 Gd2A O8 78.31(12) . . ?
O2 Gd2A N2 133.88(14) . . ?
O2 Gd2A N4 75.64(14) . . ?
O2 Gd2A N6 136.09(14) . . ?
O2 Gd2A N8 140.48(13) . . ?
O3 Gd2A Y1A 43.71(8) . . ?
O3 Gd2A O7 67.43(12) . . ?
O3 Gd2A O8 115.31(13) . . ?
O3 Gd2A N2 98.27(13) . . ?
O3 Gd2A N4 149.02(13) . . ?
O3 Gd2A N6 78.86(13) . . ?
O3 Gd2A N8 142.14(13) . . ?
O7 Gd2A Y1A 84.45(8) . . ?
O8 Gd2A Y1A 116.58(8) . . ?
O8 Gd2A O7 48.01(12) . . ?
O8 Gd2A N2 139.76(12) . . ?
O8 Gd2A N8 74.28(12) . . ?
N2 Gd2A Y1A 102.85(9) . . ?
N2 Gd2A O7 150.85(14) . . ?
N2 Gd2A N8 65.52(13) . . ?
N4 Gd2A Y1A 105.62(10) . . ?
N4 Gd2A O7 112.59(13) . . ?
N4 Gd2A O8 69.99(14) . . ?
N4 Gd2A N2 92.82(15) . . ?
N4 Gd2A N6 131.17(14) . . ?
N4 Gd2A N8 68.55(14) . . ?
N6 Gd2A Y1A 122.51(10) . . ?
N6 Gd2A O7 68.01(13) . . ?
N6 Gd2A O8 80.94(14) . . ?
N6 Gd2A N2 84.72(15) . . ?
N6 Gd2A N8 66.21(15) . . ?
N8 Gd2A Y1A 165.92(10) . . ?
N8 Gd2A O7 109.58(13) . . ?
Gd1 O1 Y2 96.12(12) . . ?
Y1A O1 Gd2A 96.12(12) . . ?
C1 O1 Gd1 127.8(3) . . ?
C1 O1 Y2 136.0(3) . . ?
C1 O1 Y1A 127.8(3) . . ?
C1 O1 Gd2A 136.0(3) . . ?
Y2 O2 Gd1 96.23(12) . . ?
Gd2A O2 Y1A 96.23(12) . . ?
C10 O2 Gd1 134.2(3) . . ?
C10 O2 Y2 129.3(3) . . ?
C10 O2 Y1A 134.2(3) . . ?
C10 O2 Gd2A 129.3(3) . . ?
Y2 O3 Gd1 93.05(11) . . ?
Gd2A O3 Y1A 93.05(11) . . ?
C19 O3 Gd1 133.4(3) . . ?
C19 O3 Y2 133.5(3) . . ?
C19 O3 Y1A 133.4(3) . . ?
C19 O3 Gd2A 133.5(3) . . ?
N9 O4 Gd1 95.7(5) . . ?
N9 O5 Gd1 113.7(5) . . ?
N9 O5 Y1A 113.7(5) . . ?
N10 O7 Y2 90.1(3) . . ?
N10 O7 Gd2A 90.1(3) . . ?
N10 O8 Y2 104.8(3) . . ?
N10 O8 Gd2A 104.8(3) . . ?
O7 N10 O8 116.5(4) . . ?
O9 N10 O7 122.6(5) . . ?
O9 N10 O8 120.9(5) . . ?
C8 N1 Gd1 125.4(3) . . ?
C8 N1 Y1A 125.4(3) . . ?
C8 N1 C28 117.0(4) . . ?
C28 N1 Gd1 114.2(3) . . ?
C28 N1 Y1A 114.2(3) . . ?
C9 N2 Y2 132.3(3) . . ?
C9 N2 Gd2A 132.3(3) . . ?
C9 N2 C34 114.7(4) . . ?
C34 N2 Y2 111.0(3) . . ?
C34 N2 Gd2A 111.0(3) . . ?
C17 N3 Gd1 131.0(4) . . ?
C17 N3 Y1A 131.0(4) . . ?
C17 N3 C30 115.6(5) . . ?
C30 N3 Gd1 110.9(4) . . ?
C30 N3 Y1A 110.9(4) . . ?
C18 N4 Y2 126.4(4) . . ?
C18 N4 Gd2A 126.4(4) . . ?
C18 N4 C36 117.2(4) . . ?
C36 N4 Y2 113.9(3) . . ?
C36 N4 Gd2A 113.9(3) . . ?
C26 N5 Gd1 125.6(3) . . ?
C26 N5 Y1A 125.6(3) . . ?
C26 N5 C32 114.2(5) . . ?
C32 N5 Gd1 119.2(3) . . ?
C32 N5 Y1A 119.2(3) . . ?
C27 N6 Y2 125.7(3) . . ?
C27 N6 Gd2A 125.7(3) . . ?
C27 N6 C38 112.7(4) . . ?
C38 N6 Y2 121.1(3) . . ?
C38 N6 Gd2A 121.1(3) . . ?
C29 N7 Gd1 108.9(3) . . ?
C29 N7 Y1A 108.9(3) . . ?
C29 N7 C31 109.3(4) . . ?
C31 N7 Gd1 112.4(3) . . ?
C31 N7 Y1A 112.4(3) . . ?
C33 N7 Gd1 105.4(3) . . ?
C33 N7 Y1A 105.4(3) . . ?
C33 N7 C29 110.4(4) . . ?
C33 N7 C31 110.4(5) . . ?
C35 N8 Y2 112.2(3) . . ?
C35 N8 Gd2A 112.2(3) . . ?
C37 N8 Y2 108.3(3) . . ?
C37 N8 Gd2A 108.3(3) . . ?
C37 N8 C35 110.4(5) . . ?
C37 N8 C39 110.4(4) . . ?
C39 N8 Y2 105.2(3) . . ?
C39 N8 Gd2A 105.2(3) . . ?
C39 N8 C35 110.2(4) . . ?
O5 N9 O4 105.1(7) . . ?
O5 N9 O6 126.5(6) . . ?
O5 N9 O4A 121.7(9) . . ?
O6 N9 O4 123.7(6) . . ?
O1 C1 C2 122.2(4) . . ?
O1 C1 C6 119.9(4) . . ?
C2 C1 C6 117.9(5) . . ?
C1 C2 C8 125.5(5) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C8 115.1(5) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C7 121.1(5) . . ?
C5 C4 C3 116.7(5) . . ?
C5 C4 C7 122.1(5) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C9 123.1(5) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C9 117.0(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.3(5) . . ?
N1 C8 H8 116.4 . . ?
C2 C8 H8 116.4 . . ?
N2 C9 C6 127.0(5) . . ?
N2 C9 H9 116.5 . . ?
C6 C9 H9 116.5 . . ?
O2 C10 C11 119.5(5) . . ?
O2 C10 C15 122.3(5) . . ?
C15 C10 C11 118.2(5) . . ?
C10 C11 C17 123.1(5) . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 C17 116.9(5) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(6) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 117.1(5) . . ?
C12 C13 C16 123.1(7) . . ?
C14 C13 C16 119.8(8) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.5(7) . . ?
C15 C14 H14 118.7 . . ?
C10 C15 C14 119.4(5) . . ?
C10 C15 C18 125.5(5) . . ?
C14 C15 C18 115.1(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C11 127.6(5) . . ?
N3 C17 H17 116.2 . . ?
C11 C17 H17 116.2 . . ?
N4 C18 C15 127.1(5) . . ?
N4 C18 H18 116.5 . . ?
C15 C18 H18 116.5 . . ?
O3 C19 C20 122.1(4) . . ?
O3 C19 C24 122.0(4) . . ?
C20 C19 C24 115.9(4) . . ?
C19 C20 C26 128.1(5) . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 C26 111.3(5) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 C20 123.7(5) . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C25 120.3(5) . . ?
C23 C22 C21 115.6(5) . . ?
C23 C22 C25 124.0(5) . . ?
C22 C23 H23 118.0 . . ?
C22 C23 C24 124.1(5) . . ?
C24 C23 H23 118.0 . . ?
C19 C24 C27 128.6(5) . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 C27 111.2(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 C20 130.4(5) . . ?
N5 C26 H26 114.8 . . ?
C20 C26 H26 114.8 . . ?
N6 C27 C24 129.7(4) . . ?
N6 C27 H27 115.2 . . ?
C24 C27 H27 115.2 . . ?
N1 C28 H28A 110.3 . . ?
N1 C28 H28B 110.3 . . ?
N1 C28 C29 107.0(4) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
N7 C29 C28 111.0(4) . . ?
N7 C29 H29A 109.4 . . ?
N7 C29 H29B 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N3 C30 H30A 110.7 . . ?
N3 C30 H30B 110.7 . . ?
N3 C30 C31 105.1(5) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
N7 C31 C30 111.3(4) . . ?
N7 C31 H31A 109.4 . . ?
N7 C31 H31B 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N5 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
N5 C32 C33 111.7(5) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
N7 C33 C32 111.5(5) . . ?
N7 C33 H33A 109.3 . . ?
N7 C33 H33B 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N2 C34 H34A 110.5 . . ?
N2 C34 H34B 110.5 . . ?
N2 C34 C35 106.3(4) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
N8 C35 C34 112.6(4) . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
N4 C36 H36A 110.0 . . ?
N4 C36 H36B 110.0 . . ?
N4 C36 C37 108.4(5) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
N8 C37 C36 111.1(4) . . ?
N8 C37 H37A 109.4 . . ?
N8 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N6 C38 H38A 109.4 . . ?
N6 C38 H38B 109.4 . . ?
N6 C38 C39 111.1(4) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
N8 C39 C38 111.0(5) . . ?
N8 C39 H39A 109.4 . . ?
N8 C39 H39B 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
O10 N11 O11 125.7(16) . . ?
O10 N11 O12 119.2(15) . . ?
O12 N11 O11 115.0(16) . . ?
O10A N11A O11A 118.6(14) . . ?
O12A N11A O10A 119.8(16) . . ?
O12A N11A O11A 121.5(16) . . ?
H13A O13 H13A 0.0 . . ?
H13A O13 H13B 87.0 . . ?
H13A O13 H13B 87.0 . . ?
H13C O13A H13D 101.9 . . ?
H14A O14 H14A 105.1 . 7_466 ?
H15 O15 H15 100.6 . 7_556 ?
H16D O16 H16D 140.6 . 7_466 ?
H16D O16 H16E 109.7 . . ?
H16E O16 H16D 109.7 . 7_466 ?
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 Y2 3.4912(4) . ?
Gd1 O1 2.316(3) . ?
Gd1 O2 2.375(4) . ?
Gd1 O3 2.416(3) . ?
Gd1 O4 2.696(7) . ?
Gd1 O5 2.418(5) . ?
Gd1 N1 2.420(4) . ?
Gd1 N3 2.459(5) . ?
Gd1 N5 2.468(4) . ?
Gd1 N7 2.648(4) . ?
Y2 O1 2.377(3) . ?
Y2 O2 2.314(3) . ?
Y2 O3 2.395(3) . ?
Y2 O7 2.784(4) . ?
Y2 O8 2.463(4) . ?
Y2 N2 2.486(4) . ?
Y2 N4 2.428(4) . ?
Y2 N6 2.454(4) . ?
Y2 N8 2.669(4) . ?
Y1A Gd2A 3.4912(4) . ?
Y1A O1 2.316(3) . ?
Y1A O2 2.375(4) . ?
Y1A O3 2.416(3) . ?
Y1A O5 2.418(5) . ?
Y1A N1 2.420(4) . ?
Y1A N3 2.459(5) . ?
Y1A N5 2.468(4) . ?
Y1A N7 2.648(4) . ?
Gd2A O1 2.377(3) . ?
Gd2A O2 2.314(3) . ?
Gd2A O3 2.395(3) . ?
Gd2A O7 2.784(4) . ?
Gd2A O8 2.463(4) . ?
Gd2A N2 2.486(4) . ?
Gd2A N4 2.428(4) . ?
Gd2A N6 2.454(4) . ?
Gd2A N8 2.669(4) . ?
O1 C1 1.322(6) . ?
O2 C10 1.319(6) . ?
O3 C19 1.327(6) . ?
O4 N9 1.299(8) . ?
O5 N9 1.210(7) . ?
O6 N9 1.230(7) . ?
O7 N10 1.250(6) . ?
O8 N10 1.284(6) . ?
O9 N10 1.230(6) . ?
N1 C8 1.286(7) . ?
N1 C28 1.472(6) . ?
N2 C9 1.277(7) . ?
N2 C34 1.478(6) . ?
N3 C17 1.285(8) . ?
N3 C30 1.479(8) . ?
N4 C18 1.286(7) . ?
N4 C36 1.468(7) . ?
N5 C26 1.268(7) . ?
N5 C32 1.490(7) . ?
N6 C27 1.285(7) . ?
N6 C38 1.483(6) . ?
N7 C29 1.483(7) . ?
N7 C31 1.497(7) . ?
N7 C33 1.478(8) . ?
N8 C35 1.497(6) . ?
N8 C37 1.485(8) . ?
N8 C39 1.487(8) . ?
N9 O4A 1.450(15) . ?
C1 C2 1.420(7) . ?
C1 C6 1.421(7) . ?
C2 C3 1.394(7) . ?
C2 C8 1.455(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 C5 1.387(8) . ?
C4 C7 1.509(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(8) . ?
C6 C9 1.447(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.420(7) . ?
C10 C15 1.406(8) . ?
C11 C12 1.400(8) . ?
C11 C17 1.441(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(11) . ?
C13 C14 1.400(10) . ?
C13 C16 1.509(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(7) . ?
C15 C18 1.464(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.422(7) . ?
C19 C24 1.431(7) . ?
C20 C21 1.409(7) . ?
C20 C26 1.464(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(8) . ?
C22 C23 1.376(8) . ?
C22 C25 1.499(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(7) . ?
C24 C27 1.462(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.523(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.545(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.507(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.526(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 N11 1.206(13) . ?
O11 N11 1.253(13) . ?
O12 N11 1.232(13) . ?
O10A N11A 1.220(11) . ?
O11A N11A 1.229(13) . ?
O12A N11A 1.217(12) . ?
O13 H13A 0.9890 . ?
O13 H13A 0.9890 . ?
O13 H13B 1.0542 . ?
O13A H13C 0.8484 . ?
O13A H13D 0.8678 . ?
O14 H14A 0.8463 . ?
O14 H14A 0.8463 7_466 ?
O15 H15 0.8831 . ?
O15 H15 0.8831 7_556 ?
O16 H16D 0.8249 7_466 ?
O16 H16D 0.8249 . ?
O16 H16E 0.8321 . ?
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
O14 H14A O8 0.85 2.09 2.867(4) 151.7 . yes
O16 H16E O14 0.83 1.93 2.764 180.0 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C2 36.9(6) . . . . ?
Gd1 O1 C1 C6 -144.2(4) . . . . ?
Gd1 O2 C10 C11 43.4(7) . . . . ?
Gd1 O2 C10 C15 -135.7(4) . . . . ?
Gd1 O3 C19 C20 9.5(7) . . . . ?
Gd1 O3 C19 C24 -171.0(3) . . . . ?
Gd1 O4 N9 O5 0.7(5) . . . . ?
Gd1 O4 N9 O6 157.9(7) . . . . ?
Gd1 O5 N9 O4 -0.9(7) . . . . ?
Gd1 O5 N9 O6 -157.2(6) . . . . ?
Gd1 N1 C8 C2 -12.5(8) . . . . ?
Gd1 N1 C28 C29 -54.9(5) . . . . ?
Gd1 N3 C17 C11 -11.5(8) . . . . ?
Gd1 N3 C30 C31 -65.5(6) . . . . ?
Gd1 N5 C26 C20 19.0(9) . . . . ?
Gd1 N5 C32 C33 10.9(8) . . . . ?
Gd1 N7 C29 C28 -37.1(5) . . . . ?
Gd1 N7 C31 C30 -19.3(7) . . . . ?
Gd1 N7 C33 C32 55.1(5) . . . . ?
Y2 O1 C1 C2 -138.4(4) . . . . ?
Y2 O1 C1 C6 40.6(7) . . . . ?
Y2 O2 C10 C11 -144.8(4) . . . . ?
Y2 O2 C10 C15 36.2(7) . . . . ?
Y2 O3 C19 C20 -171.3(3) . . . . ?
Y2 O3 C19 C24 8.2(7) . . . . ?
Y2 O7 N10 O8 -6.9(4) . . . . ?
Y2 O7 N10 O9 172.3(5) . . . . ?
Y2 O8 N10 O7 8.0(5) . . . . ?
Y2 O8 N10 O9 -171.1(5) . . . . ?
Y2 N2 C9 C6 -10.5(8) . . . . ?
Y2 N2 C34 C35 -64.2(5) . . . . ?
Y2 N4 C18 C15 -9.6(8) . . . . ?
Y2 N4 C36 C37 -54.1(5) . . . . ?
Y2 N6 C27 C24 16.4(8) . . . . ?
Y2 N6 C38 C39 9.3(6) . . . . ?
Y2 N8 C35 C34 -17.5(6) . . . . ?
Y2 N8 C37 C36 -37.3(5) . . . . ?
Y2 N8 C39 C38 55.5(4) . . . . ?
Y1A O1 C1 C2 36.9(6) . . . . ?
Y1A O1 C1 C6 -144.2(4) . . . . ?
Y1A O2 C10 C11 43.4(7) . . . . ?
Y1A O2 C10 C15 -135.7(4) . . . . ?
Y1A O3 C19 C20 9.5(7) . . . . ?
Y1A O3 C19 C24 -171.0(3) . . . . ?
Y1A O5 N9 O4A 92.6(11) . . . . ?
Y1A N1 C8 C2 -12.5(8) . . . . ?
Y1A N1 C28 C29 -54.9(5) . . . . ?
Y1A N3 C17 C11 -11.5(8) . . . . ?
Y1A N3 C30 C31 -65.5(6) . . . . ?
Y1A N5 C26 C20 19.0(9) . . . . ?
Y1A N5 C32 C33 10.9(8) . . . . ?
Y1A N7 C29 C28 -37.1(5) . . . . ?
Y1A N7 C31 C30 -19.3(7) . . . . ?
Y1A N7 C33 C32 55.1(5) . . . . ?
Gd2A O1 C1 C2 -138.4(4) . . . . ?
Gd2A O1 C1 C6 40.6(7) . . . . ?
Gd2A O2 C10 C11 -144.8(4) . . . . ?
Gd2A O2 C10 C15 36.2(7) . . . . ?
Gd2A O3 C19 C20 -171.3(3) . . . . ?
Gd2A O3 C19 C24 8.2(7) . . . . ?
Gd2A O7 N10 O8 -6.9(4) . . . . ?
Gd2A O7 N10 O9 172.3(5) . . . . ?
Gd2A O8 N10 O7 8.0(5) . . . . ?
Gd2A O8 N10 O9 -171.1(5) . . . . ?
Gd2A N2 C9 C6 -10.5(8) . . . . ?
Gd2A N2 C34 C35 -64.2(5) . . . . ?
Gd2A N4 C18 C15 -9.6(8) . . . . ?
Gd2A N4 C36 C37 -54.1(5) . . . . ?
Gd2A N6 C27 C24 16.4(8) . . . . ?
Gd2A N6 C38 C39 9.3(6) . . . . ?
Gd2A N8 C35 C34 -17.5(6) . . . . ?
Gd2A N8 C37 C36 -37.3(5) . . . . ?
Gd2A N8 C39 C38 55.5(4) . . . . ?
O1 C1 C2 C3 -177.3(5) . . . . ?
O1 C1 C2 C8 1.3(8) . . . . ?
O1 C1 C6 C5 175.2(5) . . . . ?
O1 C1 C6 C9 -4.5(8) . . . . ?
O2 C10 C11 C12 176.7(5) . . . . ?
O2 C10 C11 C17 -4.7(7) . . . . ?
O2 C10 C15 C14 -177.5(5) . . . . ?
O2 C10 C15 C18 0.3(8) . . . . ?
O3 C19 C20 C21 176.8(5) . . . . ?
O3 C19 C20 C26 -6.7(8) . . . . ?
O3 C19 C24 C23 179.9(5) . . . . ?
O3 C19 C24 C27 -4.2(8) . . . . ?
N1 C28 C29 N7 61.0(5) . . . . ?
N2 C34 C35 N8 52.2(6) . . . . ?
N3 C30 C31 N7 53.9(8) . . . . ?
N4 C36 C37 N8 61.3(6) . . . . ?
N5 C32 C33 N7 -46.3(8) . . . . ?
N6 C38 C39 N8 -45.5(6) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C1 C2 C8 N1 -13.1(9) . . . . ?
C1 C6 C9 N2 -8.1(8) . . . . ?
C2 C1 C6 C5 -5.9(7) . . . . ?
C2 C1 C6 C9 174.5(5) . . . . ?
C2 C3 C4 C5 -4.1(8) . . . . ?
C2 C3 C4 C7 177.3(6) . . . . ?
C3 C2 C8 N1 165.5(5) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 3.1(8) . . . . ?
C4 C5 C6 C9 -177.2(5) . . . . ?
C5 C6 C9 N2 172.3(5) . . . . ?
C6 C1 C2 C3 3.7(7) . . . . ?
C6 C1 C2 C8 -177.7(5) . . . . ?
C7 C4 C5 C6 -179.6(6) . . . . ?
C8 N1 C28 C29 105.5(5) . . . . ?
C8 C2 C3 C4 -177.4(5) . . . . ?
C9 N2 C34 C35 101.8(5) . . . . ?
C10 C11 C12 C13 2.1(8) . . . . ?
C10 C11 C17 N3 -9.1(9) . . . . ?
C10 C15 C18 N4 -13.1(9) . . . . ?
C11 C10 C15 C14 3.4(7) . . . . ?
C11 C10 C15 C18 -178.7(5) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C11 C12 C13 C16 179.9(6) . . . . ?
C12 C11 C17 N3 169.5(6) . . . . ?
C12 C13 C14 C15 -1.6(9) . . . . ?
C13 C14 C15 C10 -0.5(8) . . . . ?
C13 C14 C15 C18 -178.6(5) . . . . ?
C14 C15 C18 N4 164.8(6) . . . . ?
C15 C10 C11 C12 -4.2(7) . . . . ?
C15 C10 C11 C17 174.4(5) . . . . ?
C16 C13 C14 C15 179.2(6) . . . . ?
C17 N3 C30 C31 98.6(6) . . . . ?
C17 C11 C12 C13 -176.5(5) . . . . ?
C18 N4 C36 C37 108.8(6) . . . . ?
C19 C20 C21 C22 3.8(8) . . . . ?
C19 C20 C26 N5 -9.2(10) . . . . ?
C19 C24 C27 N6 -9.6(9) . . . . ?
C20 C19 C24 C23 -0.5(7) . . . . ?
C20 C19 C24 C27 175.4(5) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C20 C21 C22 C25 -179.2(5) . . . . ?
C21 C20 C26 N5 167.5(6) . . . . ?
C21 C22 C23 C24 -2.5(8) . . . . ?
C22 C23 C24 C19 3.3(8) . . . . ?
C22 C23 C24 C27 -173.2(5) . . . . ?
C23 C24 C27 N6 166.6(5) . . . . ?
C24 C19 C20 C21 -2.8(7) . . . . ?
C24 C19 C20 C26 173.7(5) . . . . ?
C25 C22 C23 C24 175.5(5) . . . . ?
C26 N5 C32 C33 -158.4(6) . . . . ?
C26 C20 C21 C22 -173.3(5) . . . . ?
C27 N6 C38 C39 -162.9(5) . . . . ?
C28 N1 C8 C2 -170.5(5) . . . . ?
C29 N7 C31 C30 -140.4(6) . . . . ?
C29 N7 C33 C32 172.6(5) . . . . ?
C30 N3 C17 C11 -171.7(5) . . . . ?
C31 N7 C29 C28 86.1(5) . . . . ?
C31 N7 C33 C32 -66.5(6) . . . . ?
C32 N5 C26 C20 -172.5(6) . . . . ?
C33 N7 C29 C28 -152.3(4) . . . . ?
C33 N7 C31 C30 98.0(6) . . . . ?
C34 N2 C9 C6 -172.7(5) . . . . ?
C35 N8 C37 C36 85.9(5) . . . . ?
C35 N8 C39 C38 -65.6(5) . . . . ?
C36 N4 C18 C15 -170.2(5) . . . . ?
C37 N8 C35 C34 -138.3(5) . . . . ?
C37 N8 C39 C38 172.1(4) . . . . ?
C38 N6 C27 C24 -171.8(5) . . . . ?
C39 N8 C35 C34 99.4(5) . . . . ?
C39 N8 C37 C36 -152.0(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.218 0.782 0.750 95.1 18.3 '2 H2O'
2 0.282 0.282 0.000 95.1 17.3 '2 H2O'
3 0.718 0.718 0.500 95.1 17.0 '2 H2O'
4 0.782 0.218 0.250 95.1 18.8 '2 H2O'
