#------------------------------------------------------------------------------
#$Date: 2021-04-16 03:01:04 +0200 (vie 16 de abr de 2021) $
#$Revision: 264219 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561836.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_1561836
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 Yb, N O3, 2.5(H2 O)'
_chemical_formula_sum            'C39 H50 Gd N11 O14.5 Yb'
_chemical_formula_weight         1235.19
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2747m8
_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                   17.6212(3)
_cell_length_b                   17.6212(3)
_cell_length_c                   29.1165(10)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.730
_cell_measurement_theta_min      2.396
_cell_volume                     9040.9(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            70720
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.814
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.6621.
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    1.815
_exptl_crystal_description       needle
_exptl_crystal_F_000             4888
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 3329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+18.7897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0618
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7863
_reflns_number_total             8257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4640_0m_a
_cod_original_formula_sum        'C39 H50 Gd N11 O14.50 Yb'
_cod_database_code               1561836
_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   0.808
_shelx_estimated_absorpt_t_min   0.318
_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
{Yb1, Gd1A}
{Gd2, Yb2A}
3. Restrained distances
 O13A-H13C = O13A-H13D = O13-H13A = O13-H13B = O16-H16D = O16-H16E = O14-H14A
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 H16E-H16D_$1
 1.35 with sigma of 0.04
 H16E-H16D = H13B-H13A = H13D-H13C
 1.35 with sigma of 0.04
 H14A-H14A_$1
 1.35 with sigma of 0.04
 H15-H15_$2
 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-O4 \\sim N9-O4A \\sim N9-O5 \\sim N9-O6
 with sigma of 0.02
4. Restrained planarity
 O4, O4A, O5, N9
 with sigma of 0.1
 O4, O5, O6, N9
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Yb1) = Uanis(Gd1A)
Uanis(Gd2) = Uanis(Yb2A)
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
 O4, O5, O6, N9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, O4A, O5, N9
 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(Yb2A)=Sof(Gd1A)=1-FVAR(1)
 Sof(Yb1)=Sof(Gd2)=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, O16, H16D, H16E
9.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30B,H30A), C31(H31A,H31B), C32(H32B,
 H32A), 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)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_submission_original_sample_id D8V4640
_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+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'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
Yb1 Yb 0.85718(2) 0.39136(2) 0.60345(2) 0.01597(10) Uani 0.511(9) 1 d . . P A 1
Yb2A Yb 0.94782(2) 0.31576(2) 0.50770(2) 0.01712(11) Uani 0.489(9) 1 d . . P A
2
Gd1A Gd 0.85718(2) 0.39136(2) 0.60345(2) 0.01597(10) Uani 0.489(9) 1 d . . P A
2
Gd2 Gd 0.94782(2) 0.31576(2) 0.50770(2) 0.01712(11) Uani 0.511(9) 1 d . . P A 1
O1 O 0.8246(3) 0.3523(3) 0.53074(15) 0.0208(10) Uani 1 1 d . . . . .
O2 O 0.9151(3) 0.2771(3) 0.58038(16) 0.0226(11) Uani 1 1 d . . . . .
O3 O 0.9598(3) 0.4267(3) 0.55372(16) 0.0225(11) Uani 1 1 d . . . . .
O4 O 0.8224(6) 0.5138(9) 0.5482(4) 0.058(4) Uani 0.576(17) 1 d D . P A 1
O4A O 0.7761(14) 0.5905(10) 0.5729(9) 0.099(10) Uani 0.424(17) 1 d D . P A 2
O5 O 0.7478(4) 0.4666(4) 0.5878(2) 0.0487(16) Uani 1 1 d D . . . .
O6 O 0.7014(4) 0.5435(4) 0.5371(2) 0.0569(19) Uani 1 1 d D . . B 1
O7 O 1.0767(4) 0.3108(3) 0.5664(2) 0.0430(16) Uani 1 1 d D . . . .
O8 O 1.0426(3) 0.2182(3) 0.52316(16) 0.0266(11) Uani 1 1 d D . . . .
O9 O 1.1314(4) 0.2014(4) 0.5735(3) 0.063(2) Uani 1 1 d D . . . .
N10 N 1.0851(4) 0.2426(4) 0.5549(2) 0.0344(16) Uani 1 1 d D . . . .
N1 N 0.7468(3) 0.3130(3) 0.61587(19) 0.0199(12) Uani 1 1 d . . . . .
N2 N 0.8787(4) 0.3734(3) 0.44301(19) 0.0234(13) Uani 1 1 d . . . . .
N3 N 0.9277(3) 0.3369(4) 0.6678(2) 0.0279(15) Uani 1 1 d . . . . .
N4 N 0.8913(4) 0.1928(3) 0.4961(2) 0.0254(13) Uani 1 1 d . . . . .
N5 N 0.8939(4) 0.5143(4) 0.6355(2) 0.0306(15) Uani 1 1 d . . . . .
N6 N 1.0595(3) 0.3745(3) 0.4732(2) 0.0235(13) Uani 1 1 d . . . . .
N7 N 0.7949(3) 0.4177(4) 0.6848(2) 0.0252(14) Uani 1 1 d . . . . .
N8 N 0.9841(4) 0.2590(4) 0.4257(2) 0.0267(14) Uani 1 1 d . . . . .
N9 N 0.7524(4) 0.5196(6) 0.5612(3) 0.058(2) Uani 1 1 d D . . . .
C1 C 0.7559(4) 0.3471(4) 0.5124(2) 0.0196(14) Uani 1 1 d . . . . .
C2 C 0.6919(4) 0.3254(4) 0.5386(2) 0.0219(15) Uani 1 1 d . . . . .
C3 C 0.6197(4) 0.3258(4) 0.5178(2) 0.0242(16) Uani 1 1 d . . . . .
H3 H 0.576887 0.311030 0.535535 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6091(5) 0.3470(5) 0.4725(3) 0.0299(17) Uani 1 1 d . . . . .
C5 C 0.6722(5) 0.3642(4) 0.4466(3) 0.0263(17) Uani 1 1 d . . . . .
H5 H 0.665912 0.377249 0.415150 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7445(4) 0.3632(4) 0.4652(2) 0.0203(14) Uani 1 1 d . . . . .
C7 C 0.5292(5) 0.3486(6) 0.4526(3) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.512754 0.296627 0.445810 0.062 Uiso 1 1 calc R U . . .
H7B H 0.528909 0.378647 0.424329 0.062 Uiso 1 1 calc R U . . .
H7C H 0.494436 0.371380 0.474988 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6931(4) 0.3039(4) 0.5870(2) 0.0207(15) Uani 1 1 d . . . . .
H8 H 0.648401 0.280324 0.598450 0.025 Uiso 1 1 calc R U . . .
C9 C 0.8066(5) 0.3793(4) 0.4342(2) 0.0244(16) Uani 1 1 d . . . . .
H9 H 0.793281 0.395991 0.404220 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9210(4) 0.2092(4) 0.5993(3) 0.0231(15) Uani 1 1 d . . . . .
C11 C 0.9389(4) 0.2024(5) 0.6466(3) 0.0325(19) Uani 1 1 d . . . . .
C12 C 0.9489(5) 0.1307(6) 0.6665(3) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.962408 0.127533 0.698030 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9398(5) 0.0644(5) 0.6416(4) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.9199(4) 0.0710(5) 0.5956(3) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.913190 0.026127 0.578011 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9093(4) 0.1418(4) 0.5741(3) 0.0274(17) Uani 1 1 d . . . . .
C16 C 0.9512(6) -0.0131(6) 0.6631(5) 0.069(4) Uani 1 1 d . . . . .
H16A H 0.987535 -0.042267 0.644743 0.103 Uiso 1 1 calc R U . . .
H16B H 0.902563 -0.040113 0.664101 0.103 Uiso 1 1 calc R U . . .
H16C H 0.970783 -0.007147 0.694406 0.103 Uiso 1 1 calc R U . . .
C17 C 0.9447(4) 0.2673(6) 0.6764(3) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.963617 0.257464 0.706404 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8893(4) 0.1384(4) 0.5253(3) 0.0268(16) Uani 1 1 d . . . . .
H18 H 0.872995 0.090486 0.514098 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0075(4) 0.4855(4) 0.5527(2) 0.0184(14) Uani 1 1 d . . . . .
C20 C 0.9956(4) 0.5512(4) 0.5812(2) 0.0211(14) Uani 1 1 d . . . . .
C21 C 1.0443(4) 0.6137(4) 0.5776(3) 0.0238(15) Uani 1 1 d . . . . .
H21 H 1.033434 0.657538 0.595380 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1074(4) 0.6147(4) 0.5493(3) 0.0263(16) Uani 1 1 d . . . . .
C23 C 1.1202(4) 0.5518(4) 0.5234(2) 0.0229(15) Uani 1 1 d . . . . .
H23 H 1.163911 0.550841 0.504261 0.027 Uiso 1 1 calc R U . . .
C24 C 1.0717(4) 0.4877(4) 0.5233(2) 0.0198(15) Uani 1 1 d . . . . .
C25 C 1.1555(5) 0.6854(5) 0.5466(3) 0.044(2) Uani 1 1 d . . . . .
H25A H 1.123456 0.728786 0.538384 0.066 Uiso 1 1 calc R U . . .
H25B H 1.194891 0.678604 0.523232 0.066 Uiso 1 1 calc R U . . .
H25C H 1.179338 0.694734 0.576496 0.066 Uiso 1 1 calc R U . . .
C26 C 0.9392(4) 0.5612(4) 0.6175(3) 0.0295(17) Uani 1 1 d . . . . .
H26 H 0.936162 0.611200 0.629588 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0950(4) 0.4329(4) 0.4886(2) 0.0212(14) Uani 1 1 d . . . . .
H27 H 1.143624 0.441606 0.475520 0.025 Uiso 1 1 calc R U . . .
C28 C 0.7298(4) 0.2978(4) 0.6643(2) 0.0228(16) Uani 1 1 d . . . . .
H28A H 0.771139 0.267681 0.678367 0.027 Uiso 1 1 calc R U . . .
H28B H 0.681897 0.268800 0.667003 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7224(4) 0.3747(4) 0.6885(2) 0.0252(17) Uani 1 1 d . . . . .
H29A H 0.680790 0.404246 0.674243 0.030 Uiso 1 1 calc R U . . .
H29B H 0.709685 0.366645 0.721244 0.030 Uiso 1 1 calc R U . . .
C30 C 0.9296(5) 0.3884(7) 0.7074(3) 0.044(2) Uani 1 1 d . . . . .
H30B H 0.950558 0.438377 0.698390 0.053 Uiso 1 1 calc R U . . .
H30A H 0.961300 0.367016 0.732267 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8467(4) 0.3964(6) 0.7232(2) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.829649 0.347714 0.736593 0.042 Uiso 1 1 calc R U . . .
H31B H 0.843790 0.435618 0.747449 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8512(5) 0.5448(6) 0.6754(3) 0.046(3) Uani 1 1 d . . . . .
H32B H 0.836585 0.597981 0.668920 0.055 Uiso 1 1 calc R U . . .
H32A H 0.884547 0.544801 0.702705 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7798(4) 0.4989(5) 0.6860(3) 0.0325(19) Uani 1 1 d . . . . .
H33A H 0.760639 0.512933 0.716831 0.039 Uiso 1 1 calc R U . . .
H33B H 0.739868 0.511320 0.663284 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9280(5) 0.3836(5) 0.4026(3) 0.0334(18) Uani 1 1 d . . . . .
H34A H 0.972916 0.414485 0.410678 0.040 Uiso 1 1 calc R U . . .
H34B H 0.899964 0.409582 0.377655 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9520(5) 0.3057(5) 0.3874(2) 0.0309(17) Uani 1 1 d . . . . .
H35A H 0.907633 0.279034 0.374175 0.037 Uiso 1 1 calc R U . . .
H35B H 0.990631 0.310709 0.362851 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8793(5) 0.1723(5) 0.4480(3) 0.0313(18) Uani 1 1 d . . . . .
H36A H 0.841369 0.206546 0.433880 0.038 Uiso 1 1 calc R U . . .
H36B H 0.860387 0.119547 0.445739 0.038 Uiso 1 1 calc R U . . .
C37 C 0.9558(5) 0.1798(5) 0.4232(3) 0.0324(18) Uani 1 1 d . . . . .
H37A H 0.993239 0.145261 0.437593 0.039 Uiso 1 1 calc R U . . .
H37B H 0.949862 0.164802 0.390684 0.039 Uiso 1 1 calc R U . . .
C38 C 1.0982(5) 0.3393(4) 0.4331(3) 0.0321(19) Uani 1 1 d . . . . .
H38A H 1.153399 0.336571 0.439152 0.038 Uiso 1 1 calc R U . . .
H38B H 1.090263 0.371346 0.405606 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0673(5) 0.2592(5) 0.4240(3) 0.0313(19) Uani 1 1 d . . . . .
H39A H 1.084425 0.241728 0.393351 0.038 Uiso 1 1 calc R U . . .
H39B H 1.087597 0.223657 0.447271 0.038 Uiso 1 1 calc R U . . .
O10 O 0.5441(12) 0.2938(11) 0.7082(6) 0.094(6) Uani 0.5 1 d D . P C 1
O11 O 0.5280(12) 0.2631(11) 0.6371(8) 0.131(10) Uani 0.5 1 d D . P C 1
O12 O 0.5037(15) 0.3732(11) 0.6592(8) 0.124(9) Uani 0.5 1 d D . P C 1
N11 N 0.5246(8) 0.3086(8) 0.6695(6) 0.047(4) Uani 0.5 1 d D . P C 1
O10A O 0.4267(13) 0.2860(11) 0.5486(5) 0.102(7) Uani 0.5 1 d D . P D 2
O11A O 0.5097(9) 0.2374(12) 0.5917(8) 0.110(8) Uani 0.5 1 d D . P D 2
O12A O 0.4285(16) 0.3137(12) 0.6191(7) 0.150(11) Uani 0.5 1 d D . P D 2
N11A N 0.4537(7) 0.2787(8) 0.5874(4) 0.034(3) Uani 0.5 1 d D . P D 2
O13 O 0.437800 0.264370 0.561150 0.092 Uani 0.5 1 d D . P E 1
H13A H 0.435470 0.294050 0.589850 0.110 Uiso 0.5 1 d D U P F 1
H13B H 0.402240 0.305990 0.546630 0.110 Uiso 0.5 1 d D U P G 1
O13A O 0.532020 0.302410 0.706160 0.043 Uani 0.5 1 d D . P H 2
H13C H 0.535730 0.347780 0.715580 0.051 Uiso 0.5 1 d D U P I 2
H13D H 0.521250 0.308890 0.677430 0.051 Uiso 0.5 1 d D U P J 2
O14 O 1.060260 0.060260 0.500000 0.045 Uani 1 2 d DS T P . .
H14A H 1.061250 0.100540 0.515750 0.054 Uiso 1 1 d D U . . .
O15 O 0.8031(3) 0.1969(3) 0.750000 0.044(2) Uani 1 2 d DS T P . .
H15 H 0.846(3) 0.196(4) 0.764(3) 0.052 Uiso 1 1 d D U . . .
O16 O 0.949400 -0.050600 0.500000 0.053 Uani 1 2 d DS T P . .
H16D H 0.919680 -0.043180 0.478650 0.064 Uiso 0.5 1 d D U P . .
H16E H 0.982770 -0.017230 0.500000 0.064 Uiso 1 2 d DS U P . .
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'
Gd Gd -0.1653 3.9035 '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'
Yb Yb -0.3850 5.5486 '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 1.00 0.00 0.0310
0.00 -1.00 0.00 0.0290
-1.00 0.00 0.00 0.0330
1.00 0.00 0.00 0.0220
0.00 0.00 -1.00 0.1610
0.00 0.00 1.00 0.2070
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 Yb1 Gd2 42.45(12) . . ?
O1 Yb1 O2 65.77(17) . . ?
O1 Yb1 O3 73.16(16) . . ?
O1 Yb1 O4 69.0(3) . . ?
O1 Yb1 O5 77.78(19) . . ?
O1 Yb1 N1 76.41(18) . . ?
O1 Yb1 N3 135.7(2) . . ?
O1 Yb1 N5 133.1(2) . . ?
O1 Yb1 N7 140.48(17) . . ?
O2 Yb1 Gd2 40.98(11) . . ?
O2 Yb1 O3 73.94(17) . . ?
O2 Yb1 O4 126.7(3) . . ?
O2 Yb1 O5 140.47(19) . . ?
O2 Yb1 N1 84.40(19) . . ?
O2 Yb1 N3 70.31(19) . . ?
O2 Yb1 N5 138.7(2) . . ?
O2 Yb1 N7 125.72(19) . . ?
O3 Yb1 Gd2 43.07(11) . . ?
O3 Yb1 O4 67.2(2) . . ?
O3 Yb1 N1 147.86(17) . . ?
O3 Yb1 N3 100.47(19) . . ?
O3 Yb1 N5 78.52(18) . . ?
O3 Yb1 N7 143.69(17) . . ?
O4 Yb1 Gd2 86.2(2) . . ?
O5 Yb1 Gd2 115.55(15) . . ?
O5 Yb1 O3 110.5(2) . . ?
O5 Yb1 O4 43.5(3) . . ?
O5 Yb1 N1 72.2(2) . . ?
O5 Yb1 N3 140.9(2) . . ?
O5 Yb1 N5 78.2(2) . . ?
O5 Yb1 N7 74.8(2) . . ?
N1 Yb1 Gd2 105.73(14) . . ?
N1 Yb1 O4 110.9(3) . . ?
N1 Yb1 N3 94.0(2) . . ?
N1 Yb1 N5 131.5(2) . . ?
N1 Yb1 N7 68.44(19) . . ?
N3 Yb1 Gd2 103.35(14) . . ?
N3 Yb1 O4 150.1(3) . . ?
N3 Yb1 N5 85.4(2) . . ?
N3 Yb1 N7 66.1(2) . . ?
N5 Yb1 Gd2 121.57(15) . . ?
N5 Yb1 O4 65.8(3) . . ?
N5 Yb1 N7 67.3(2) . . ?
N7 Yb1 Gd2 166.70(15) . . ?
N7 Yb1 O4 107.0(3) . . ?
O1 Yb2A Gd1A 41.05(11) . . ?
O1 Yb2A O3 72.40(17) . . ?
O1 Yb2A O7 124.86(16) . . ?
O1 Yb2A O8 140.28(17) . . ?
O1 Yb2A N10 135.44(17) . . ?
O1 Yb2A N2 69.50(18) . . ?
O1 Yb2A N4 84.53(19) . . ?
O1 Yb2A N6 137.94(19) . . ?
O1 Yb2A N8 125.25(18) . . ?
O2 Yb2A Gd1A 42.25(12) . . ?
O2 Yb2A O1 65.68(17) . . ?
O2 Yb2A O3 75.36(17) . . ?
O2 Yb2A O7 68.75(18) . . ?
O2 Yb2A O8 78.05(17) . . ?
O2 Yb2A N10 70.16(18) . . ?
O2 Yb2A N2 134.64(19) . . ?
O2 Yb2A N4 76.05(19) . . ?
O2 Yb2A N6 135.1(2) . . ?
O2 Yb2A N8 140.70(18) . . ?
O3 Yb2A Gd1A 43.51(11) . . ?
O3 Yb2A O7 67.41(17) . . ?
O3 Yb2A O8 114.50(18) . . ?
O3 Yb2A N10 91.32(18) . . ?
O3 Yb2A N2 97.78(18) . . ?
O3 Yb2A N4 148.75(18) . . ?
O3 Yb2A N6 79.15(18) . . ?
O3 Yb2A N8 142.30(18) . . ?
O7 Yb2A Gd1A 84.06(11) . . ?
O7 Yb2A N10 24.17(16) . . ?
O8 Yb2A Gd1A 115.88(11) . . ?
O8 Yb2A O7 47.21(16) . . ?
O8 Yb2A N10 23.18(17) . . ?
O8 Yb2A N2 140.43(17) . . ?
O8 Yb2A N6 79.82(19) . . ?
O8 Yb2A N8 74.71(17) . . ?
N10 Yb2A Gd1A 99.44(12) . . ?
N2 Yb2A Gd1A 103.16(13) . . ?
N2 Yb2A O7 150.19(19) . . ?
N2 Yb2A N10 155.05(19) . . ?
N2 Yb2A N8 65.73(19) . . ?
N4 Yb2A Gd1A 105.50(14) . . ?
N4 Yb2A O7 112.79(19) . . ?
N4 Yb2A O8 71.0(2) . . ?
N4 Yb2A N10 90.7(2) . . ?
N4 Yb2A N2 93.4(2) . . ?
N4 Yb2A N6 131.1(2) . . ?
N4 Yb2A N8 68.6(2) . . ?
N6 Yb2A Gd1A 122.54(14) . . ?
N6 Yb2A O7 67.48(19) . . ?
N6 Yb2A N10 74.2(2) . . ?
N6 Yb2A N2 84.8(2) . . ?
N6 Yb2A N8 66.2(2) . . ?
N8 Yb2A Gd1A 166.30(14) . . ?
N8 Yb2A O7 109.58(18) . . ?
N8 Yb2A N10 93.10(18) . . ?
O1 Gd1A Yb2A 42.45(12) . . ?
O1 Gd1A O2 65.77(17) . . ?
O1 Gd1A O3 73.16(16) . . ?
O1 Gd1A O5 77.78(19) . . ?
O1 Gd1A N1 76.41(18) . . ?
O1 Gd1A N3 135.7(2) . . ?
O1 Gd1A N5 133.1(2) . . ?
O1 Gd1A N7 140.48(17) . . ?
O2 Gd1A Yb2A 40.98(11) . . ?
O2 Gd1A O3 73.94(17) . . ?
O2 Gd1A O5 140.47(19) . . ?
O2 Gd1A N1 84.40(19) . . ?
O2 Gd1A N3 70.31(19) . . ?
O2 Gd1A N5 138.7(2) . . ?
O2 Gd1A N7 125.72(19) . . ?
O3 Gd1A Yb2A 43.07(11) . . ?
O3 Gd1A N1 147.86(17) . . ?
O3 Gd1A N3 100.47(19) . . ?
O3 Gd1A N5 78.52(18) . . ?
O3 Gd1A N7 143.69(17) . . ?
O5 Gd1A Yb2A 115.55(15) . . ?
O5 Gd1A O3 110.5(2) . . ?
O5 Gd1A N1 72.2(2) . . ?
O5 Gd1A N3 140.9(2) . . ?
O5 Gd1A N5 78.2(2) . . ?
O5 Gd1A N7 74.8(2) . . ?
N1 Gd1A Yb2A 105.73(14) . . ?
N1 Gd1A N3 94.0(2) . . ?
N1 Gd1A N5 131.5(2) . . ?
N1 Gd1A N7 68.44(19) . . ?
N3 Gd1A Yb2A 103.35(14) . . ?
N3 Gd1A N5 85.4(2) . . ?
N3 Gd1A N7 66.1(2) . . ?
N5 Gd1A Yb2A 121.57(15) . . ?
N5 Gd1A N7 67.3(2) . . ?
N7 Gd1A Yb2A 166.70(15) . . ?
O1 Gd2 Yb1 41.05(11) . . ?
O1 Gd2 O3 72.40(17) . . ?
O1 Gd2 O7 124.86(16) . . ?
O1 Gd2 O8 140.28(17) . . ?
O1 Gd2 N2 69.50(18) . . ?
O1 Gd2 N4 84.53(19) . . ?
O1 Gd2 N6 137.94(19) . . ?
O1 Gd2 N8 125.25(18) . . ?
O2 Gd2 Yb1 42.25(12) . . ?
O2 Gd2 O1 65.68(17) . . ?
O2 Gd2 O3 75.36(17) . . ?
O2 Gd2 O7 68.75(18) . . ?
O2 Gd2 O8 78.05(17) . . ?
O2 Gd2 N2 134.64(19) . . ?
O2 Gd2 N4 76.05(19) . . ?
O2 Gd2 N6 135.1(2) . . ?
O2 Gd2 N8 140.70(18) . . ?
O3 Gd2 Yb1 43.51(11) . . ?
O3 Gd2 O7 67.41(17) . . ?
O3 Gd2 O8 114.50(18) . . ?
O3 Gd2 N2 97.78(18) . . ?
O3 Gd2 N4 148.75(18) . . ?
O3 Gd2 N6 79.15(18) . . ?
O3 Gd2 N8 142.30(18) . . ?
O7 Gd2 Yb1 84.06(11) . . ?
O8 Gd2 Yb1 115.88(11) . . ?
O8 Gd2 O7 47.21(16) . . ?
O8 Gd2 N2 140.43(17) . . ?
O8 Gd2 N6 79.82(19) . . ?
O8 Gd2 N8 74.71(17) . . ?
N2 Gd2 Yb1 103.16(13) . . ?
N2 Gd2 O7 150.19(19) . . ?
N2 Gd2 N8 65.73(19) . . ?
N4 Gd2 Yb1 105.50(14) . . ?
N4 Gd2 O7 112.79(19) . . ?
N4 Gd2 O8 71.0(2) . . ?
N4 Gd2 N2 93.4(2) . . ?
N4 Gd2 N6 131.1(2) . . ?
N4 Gd2 N8 68.6(2) . . ?
N6 Gd2 Yb1 122.54(14) . . ?
N6 Gd2 O7 67.48(19) . . ?
N6 Gd2 N2 84.8(2) . . ?
N6 Gd2 N8 66.2(2) . . ?
N8 Gd2 Yb1 166.30(14) . . ?
N8 Gd2 O7 109.58(18) . . ?
Yb1 O1 Gd2 96.50(17) . . ?
Gd1A O1 Yb2A 96.50(17) . . ?
C1 O1 Yb1 128.3(4) . . ?
C1 O1 Yb2A 134.9(4) . . ?
C1 O1 Gd1A 128.3(4) . . ?
C1 O1 Gd2 134.9(4) . . ?
Yb2A O2 Gd1A 96.78(18) . . ?
Gd2 O2 Yb1 96.78(18) . . ?
C10 O2 Yb1 133.6(4) . . ?
C10 O2 Yb2A 129.3(5) . . ?
C10 O2 Gd1A 133.6(4) . . ?
C10 O2 Gd2 129.3(5) . . ?
Yb2A O3 Gd1A 93.42(16) . . ?
Gd2 O3 Yb1 93.42(16) . . ?
C19 O3 Yb1 133.7(4) . . ?
C19 O3 Yb2A 132.9(4) . . ?
C19 O3 Gd1A 133.7(4) . . ?
C19 O3 Gd2 132.9(4) . . ?
N9 O4 Yb1 95.9(8) . . ?
N9 O5 Yb1 119.6(6) . . ?
N9 O5 Gd1A 119.6(6) . . ?
N10 O7 Yb2A 87.9(4) . . ?
N10 O7 Gd2 87.9(4) . . ?
N10 O8 Yb2A 107.5(4) . . ?
N10 O8 Gd2 107.5(4) . . ?
O7 N10 Yb2A 68.0(4) . . ?
O7 N10 O8 116.8(6) . . ?
O8 N10 Yb2A 49.3(3) . . ?
O9 N10 Yb2A 167.8(6) . . ?
O9 N10 O7 122.0(7) . . ?
O9 N10 O8 121.2(7) . . ?
C8 N1 Yb1 124.9(5) . . ?
C8 N1 Gd1A 124.9(5) . . ?
C8 N1 C28 117.2(6) . . ?
C28 N1 Yb1 114.4(4) . . ?
C28 N1 Gd1A 114.4(4) . . ?
C9 N2 Yb2A 131.9(5) . . ?
C9 N2 Gd2 131.9(5) . . ?
C9 N2 C34 114.1(6) . . ?
C34 N2 Yb2A 111.7(5) . . ?
C34 N2 Gd2 111.7(5) . . ?
C17 N3 Yb1 129.9(5) . . ?
C17 N3 Gd1A 129.9(5) . . ?
C17 N3 C30 115.6(7) . . ?
C30 N3 Yb1 111.7(6) . . ?
C30 N3 Gd1A 111.7(6) . . ?
C18 N4 Yb2A 126.1(5) . . ?
C18 N4 Gd2 126.1(5) . . ?
C18 N4 C36 116.6(6) . . ?
C36 N4 Yb2A 114.7(5) . . ?
C36 N4 Gd2 114.7(5) . . ?
C26 N5 Yb1 126.1(5) . . ?
C26 N5 Gd1A 126.1(5) . . ?
C26 N5 C32 114.1(6) . . ?
C32 N5 Yb1 119.0(5) . . ?
C32 N5 Gd1A 119.0(5) . . ?
C27 N6 Yb2A 126.0(5) . . ?
C27 N6 Gd2 126.0(5) . . ?
C27 N6 C38 112.7(6) . . ?
C38 N6 Yb2A 121.1(5) . . ?
C38 N6 Gd2 121.1(5) . . ?
C29 N7 Yb1 109.3(4) . . ?
C29 N7 Gd1A 109.3(4) . . ?
C29 N7 C31 110.1(6) . . ?
C31 N7 Yb1 111.8(4) . . ?
C31 N7 Gd1A 111.8(4) . . ?
C33 N7 Yb1 105.7(4) . . ?
C33 N7 Gd1A 105.7(4) . . ?
C33 N7 C29 109.9(6) . . ?
C33 N7 C31 109.9(6) . . ?
C35 N8 Yb2A 111.7(4) . . ?
C35 N8 Gd2 111.7(4) . . ?
C37 N8 Yb2A 108.4(4) . . ?
C37 N8 Gd2 108.4(4) . . ?
C37 N8 C35 110.7(6) . . ?
C39 N8 Yb2A 105.7(4) . . ?
C39 N8 Gd2 105.7(4) . . ?
C39 N8 C35 110.5(6) . . ?
C39 N8 C37 109.7(6) . . ?
O5 N9 O4 100.9(10) . . ?
O5 N9 O4A 124.4(12) . . ?
O6 N9 O4 124.4(9) . . ?
O6 N9 O5 125.7(8) . . ?
O1 C1 C2 122.1(6) . . ?
O1 C1 C6 120.4(6) . . ?
C2 C1 C6 117.5(6) . . ?
C1 C2 C8 125.3(6) . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 C8 115.4(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C7 119.4(7) . . ?
C5 C4 C3 118.2(7) . . ?
C5 C4 C7 122.4(7) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C9 122.4(7) . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 C9 116.7(6) . . ?
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 127.8(7) . . ?
N1 C8 H8 116.1 . . ?
C2 C8 H8 116.1 . . ?
N2 C9 C6 126.9(7) . . ?
N2 C9 H9 116.6 . . ?
C6 C9 H9 116.6 . . ?
O2 C10 C11 120.0(7) . . ?
O2 C10 C15 122.2(7) . . ?
C15 C10 C11 117.8(7) . . ?
C10 C11 C17 122.4(7) . . ?
C12 C11 C10 120.4(8) . . ?
C12 C11 C17 117.2(8) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(8) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 117.5(7) . . ?
C12 C13 C16 122.0(10) . . ?
C14 C13 C16 120.5(11) . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.5(9) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 C18 125.0(7) . . ?
C14 C15 C10 119.6(7) . . ?
C14 C15 C18 115.3(8) . . ?
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 128.5(7) . . ?
N3 C17 H17 115.8 . . ?
C11 C17 H17 115.8 . . ?
N4 C18 C15 127.4(7) . . ?
N4 C18 H18 116.3 . . ?
C15 C18 H18 116.3 . . ?
O3 C19 C20 121.3(6) . . ?
O3 C19 C24 122.6(6) . . ?
C24 C19 C20 116.2(6) . . ?
C19 C20 C26 127.8(6) . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 C26 112.1(6) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.2(7) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C25 119.6(7) . . ?
C23 C22 C21 117.0(7) . . ?
C23 C22 C25 123.4(7) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(7) . . ?
C24 C23 H23 118.3 . . ?
C19 C24 C27 128.6(7) . . ?
C23 C24 C19 120.2(7) . . ?
C23 C24 C27 111.0(6) . . ?
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 130.6(7) . . ?
N5 C26 H26 114.7 . . ?
C20 C26 H26 114.7 . . ?
N6 C27 C24 129.5(6) . . ?
N6 C27 H27 115.3 . . ?
C24 C27 H27 115.3 . . ?
N1 C28 H28A 110.2 . . ?
N1 C28 H28B 110.2 . . ?
N1 C28 C29 107.3(6) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
N7 C29 C28 110.1(6) . . ?
N7 C29 H29A 109.6 . . ?
N7 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 H30B 110.6 . . ?
N3 C30 H30A 110.6 . . ?
N3 C30 C31 105.7(6) . . ?
H30B C30 H30A 108.7 . . ?
C31 C30 H30B 110.6 . . ?
C31 C30 H30A 110.6 . . ?
N7 C31 C30 112.4(6) . . ?
N7 C31 H31A 109.1 . . ?
N7 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 H32A 109.1 . . ?
N5 C32 C33 112.7(6) . . ?
H32B C32 H32A 107.8 . . ?
C33 C32 H32B 109.1 . . ?
C33 C32 H32A 109.1 . . ?
N7 C33 C32 111.4(7) . . ?
N7 C33 H33A 109.4 . . ?
N7 C33 H33B 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N2 C34 H34A 110.3 . . ?
N2 C34 H34B 110.3 . . ?
N2 C34 C35 106.9(6) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
N8 C35 C34 112.9(6) . . ?
N8 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N4 C36 H36A 110.2 . . ?
N4 C36 H36B 110.2 . . ?
N4 C36 C37 107.6(6) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
N8 C37 C36 110.7(6) . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N6 C38 H38A 109.4 . . ?
N6 C38 H38B 109.4 . . ?
N6 C38 C39 111.0(6) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
N8 C39 C38 110.5(6) . . ?
N8 C39 H39A 109.6 . . ?
N8 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O10 N11 O11 124(2) . . ?
O10 N11 O12 120.8(19) . . ?
O12 N11 O11 115(2) . . ?
O11A N11A O10A 117.7(18) . . ?
O12A N11A O10A 121(2) . . ?
O12A N11A O11A 121(2) . . ?
H13A O13 H13A 0.0 . . ?
H13A O13 H13B 86.9 . . ?
H13A O13 H13B 86.9 . . ?
H13C O13A H13D 101.8 . . ?
H14A O14 H14A 105.1 . 7_646 ?
H15 O15 H15 102(7) . 8_666 ?
H16D O16 H16D 140.6 . 7_646 ?
H16D O16 H16E 109.7 . . ?
H16E O16 H16D 109.7 . 7_646 ?
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
Yb1 Gd2 3.4782(4) . ?
Yb1 O1 2.299(4) . ?
Yb1 O2 2.355(5) . ?
Yb1 O3 2.399(5) . ?
Yb1 O4 2.760(15) . ?
Yb1 O5 2.383(6) . ?
Yb1 N1 2.412(6) . ?
Yb1 N3 2.445(6) . ?
Yb1 N5 2.446(6) . ?
Yb1 N7 2.651(6) . ?
Yb2A Gd1A 3.4782(4) . ?
Yb2A O1 2.363(5) . ?
Yb2A O2 2.297(5) . ?
Yb2A O3 2.380(5) . ?
Yb2A O7 2.844(7) . ?
Yb2A O8 2.439(5) . ?
Yb2A N10 3.066(7) . ?
Yb2A N2 2.463(6) . ?
Yb2A N4 2.409(6) . ?
Yb2A N6 2.440(6) . ?
Yb2A N8 2.666(6) . ?
Gd1A O1 2.299(4) . ?
Gd1A O2 2.355(5) . ?
Gd1A O3 2.399(5) . ?
Gd1A O5 2.383(6) . ?
Gd1A N1 2.412(6) . ?
Gd1A N3 2.445(6) . ?
Gd1A N5 2.446(6) . ?
Gd1A N7 2.651(6) . ?
Gd2 O1 2.363(5) . ?
Gd2 O2 2.297(5) . ?
Gd2 O3 2.380(5) . ?
Gd2 O7 2.844(7) . ?
Gd2 O8 2.439(5) . ?
Gd2 N2 2.463(6) . ?
Gd2 N4 2.409(6) . ?
Gd2 N6 2.440(6) . ?
Gd2 N8 2.666(6) . ?
O1 C1 1.325(8) . ?
O2 C10 1.321(9) . ?
O3 C19 1.334(8) . ?
O4 N9 1.294(12) . ?
O4A N9 1.360(16) . ?
O5 N9 1.217(9) . ?
O6 N9 1.215(9) . ?
O7 N10 1.256(8) . ?
O8 N10 1.265(8) . ?
O9 N10 1.219(8) . ?
N1 C8 1.276(9) . ?
N1 C28 1.466(9) . ?
N2 C9 1.300(10) . ?
N2 C34 1.474(9) . ?
N3 C17 1.287(12) . ?
N3 C30 1.466(10) . ?
N4 C18 1.284(9) . ?
N4 C36 1.460(10) . ?
N5 C26 1.263(10) . ?
N5 C32 1.484(10) . ?
N6 C27 1.286(9) . ?
N6 C38 1.486(9) . ?
N7 C29 1.490(9) . ?
N7 C31 1.492(10) . ?
N7 C33 1.455(11) . ?
N8 C35 1.500(9) . ?
N8 C37 1.483(10) . ?
N8 C39 1.467(10) . ?
C1 C2 1.415(10) . ?
C1 C6 1.419(9) . ?
C2 C3 1.408(10) . ?
C2 C8 1.461(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C4 C5 1.377(11) . ?
C4 C7 1.522(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(11) . ?
C6 C9 1.446(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.416(11) . ?
C10 C15 1.413(11) . ?
C11 C12 1.402(12) . ?
C11 C17 1.440(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(15) . ?
C13 C14 1.390(14) . ?
C13 C16 1.515(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(10) . ?
C15 C18 1.464(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.441(10) . ?
C19 C24 1.418(10) . ?
C20 C21 1.399(10) . ?
C20 C26 1.462(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(10) . ?
C22 C23 1.360(11) . ?
C22 C25 1.509(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(10) . ?
C24 C27 1.456(10) . ?
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 1.533(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 C31 1.537(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 C33 1.528(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.535(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.537(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 N11 1.205(15) . ?
O11 N11 1.241(15) . ?
O12 N11 1.234(16) . ?
O10A N11A 1.233(14) . ?
O11A N11A 1.232(15) . ?
O12A N11A 1.196(14) . ?
O13 H13A 0.9867 . ?
O13 H13A 0.9867 . ?
O13 H13B 1.0532 . ?
O13A H13C 0.8477 . ?
O13A H13D 0.8653 . ?
O14 H14A 0.8452 . ?
O14 H14A 0.8452 7_646 ?
O15 H15 0.86(3) . ?
O15 H15 0.86(3) 8_666 ?
O16 H16D 0.8233 7_646 ?
O16 H16D 0.8233 . ?
O16 H16E 0.8316 . ?
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 2.11 2.880(5) 151.3 . yes
O16 H16E O14 0.83 1.93 2.763 180.0 . 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
Yb1 O1 C1 C2 -35.3(9) . . . . ?
Yb1 O1 C1 C6 145.1(5) . . . . ?
Yb1 O2 C10 C11 -43.8(9) . . . . ?
Yb1 O2 C10 C15 135.5(6) . . . . ?
Yb1 O3 C19 C20 -10.8(10) . . . . ?
Yb1 O3 C19 C24 170.0(5) . . . . ?
Yb1 O4 N9 O5 -1.8(7) . . . . ?
Yb1 O4 N9 O6 -150.3(10) . . . . ?
Yb1 O5 N9 O4 2.4(10) . . . . ?
Yb1 O5 N9 O6 150.3(8) . . . . ?
Yb1 N1 C8 C2 12.6(10) . . . . ?
Yb1 N1 C28 C29 55.6(6) . . . . ?
Yb1 N3 C17 C11 12.2(12) . . . . ?
Yb1 N3 C30 C31 64.2(8) . . . . ?
Yb1 N5 C26 C20 -17.3(13) . . . . ?
Yb1 N5 C32 C33 -9.5(11) . . . . ?
Yb1 N7 C29 C28 36.3(7) . . . . ?
Yb1 N7 C31 C30 17.6(9) . . . . ?
Yb1 N7 C33 C32 -53.9(7) . . . . ?
Yb2A O1 C1 C2 136.8(6) . . . . ?
Yb2A O1 C1 C6 -42.8(10) . . . . ?
Yb2A O2 C10 C11 144.8(5) . . . . ?
Yb2A O2 C10 C15 -36.0(9) . . . . ?
Yb2A O3 C19 C20 171.3(5) . . . . ?
Yb2A O3 C19 C24 -7.8(10) . . . . ?
Yb2A O7 N10 O8 7.3(6) . . . . ?
Yb2A O7 N10 O9 -172.1(8) . . . . ?
Yb2A O8 N10 O7 -8.9(8) . . . . ?
Yb2A O8 N10 O9 170.5(7) . . . . ?
Yb2A N2 C9 C6 11.1(11) . . . . ?
Yb2A N2 C34 C35 63.4(7) . . . . ?
Yb2A N4 C18 C15 10.6(11) . . . . ?
Yb2A N4 C36 C37 54.7(7) . . . . ?
Yb2A N6 C27 C24 -14.0(11) . . . . ?
Yb2A N6 C38 C39 -9.8(9) . . . . ?
Yb2A N8 C35 C34 17.1(8) . . . . ?
Yb2A N8 C37 C36 36.8(7) . . . . ?
Yb2A N8 C39 C38 -55.5(7) . . . . ?
Gd1A O1 C1 C2 -35.3(9) . . . . ?
Gd1A O1 C1 C6 145.1(5) . . . . ?
Gd1A O2 C10 C11 -43.8(9) . . . . ?
Gd1A O2 C10 C15 135.5(6) . . . . ?
Gd1A O3 C19 C20 -10.8(10) . . . . ?
Gd1A O3 C19 C24 170.0(5) . . . . ?
Gd1A O5 N9 O4A -84.8(16) . . . . ?
Gd1A N1 C8 C2 12.6(10) . . . . ?
Gd1A N1 C28 C29 55.6(6) . . . . ?
Gd1A N3 C17 C11 12.2(12) . . . . ?
Gd1A N3 C30 C31 64.2(8) . . . . ?
Gd1A N5 C26 C20 -17.3(13) . . . . ?
Gd1A N5 C32 C33 -9.5(11) . . . . ?
Gd1A N7 C29 C28 36.3(7) . . . . ?
Gd1A N7 C31 C30 17.6(9) . . . . ?
Gd1A N7 C33 C32 -53.9(7) . . . . ?
Gd2 O1 C1 C2 136.8(6) . . . . ?
Gd2 O1 C1 C6 -42.8(10) . . . . ?
Gd2 O2 C10 C11 144.8(5) . . . . ?
Gd2 O2 C10 C15 -36.0(9) . . . . ?
Gd2 O3 C19 C20 171.3(5) . . . . ?
Gd2 O3 C19 C24 -7.8(10) . . . . ?
Gd2 O7 N10 O8 7.3(6) . . . . ?
Gd2 O7 N10 O9 -172.1(8) . . . . ?
Gd2 O8 N10 O7 -8.9(8) . . . . ?
Gd2 O8 N10 O9 170.5(7) . . . . ?
Gd2 N2 C9 C6 11.1(11) . . . . ?
Gd2 N2 C34 C35 63.4(7) . . . . ?
Gd2 N4 C18 C15 10.6(11) . . . . ?
Gd2 N4 C36 C37 54.7(7) . . . . ?
Gd2 N6 C27 C24 -14.0(11) . . . . ?
Gd2 N6 C38 C39 -9.8(9) . . . . ?
Gd2 N8 C35 C34 17.1(8) . . . . ?
Gd2 N8 C37 C36 36.8(7) . . . . ?
Gd2 N8 C39 C38 -55.5(7) . . . . ?
O1 C1 C2 C3 175.9(7) . . . . ?
O1 C1 C2 C8 -2.1(11) . . . . ?
O1 C1 C6 C5 -174.5(7) . . . . ?
O1 C1 C6 C9 5.3(11) . . . . ?
O2 C10 C11 C12 -177.0(7) . . . . ?
O2 C10 C11 C17 5.5(11) . . . . ?
O2 C10 C15 C14 177.1(7) . . . . ?
O2 C10 C15 C18 -0.3(11) . . . . ?
O3 C19 C20 C21 -176.6(6) . . . . ?
O3 C19 C20 C26 7.6(11) . . . . ?
O3 C19 C24 C23 179.5(6) . . . . ?
O3 C19 C24 C27 4.1(11) . . . . ?
N1 C28 C29 N7 -60.6(8) . . . . ?
N2 C34 C35 N8 -51.2(9) . . . . ?
N3 C30 C31 N7 -51.9(11) . . . . ?
N4 C36 C37 N8 -60.8(8) . . . . ?
N5 C32 C33 N7 44.9(11) . . . . ?
N6 C38 C39 N8 45.8(9) . . . . ?
C1 C2 C3 C4 -0.1(11) . . . . ?
C1 C2 C8 N1 13.0(12) . . . . ?
C1 C6 C9 N2 8.2(11) . . . . ?
C2 C1 C6 C5 5.9(10) . . . . ?
C2 C1 C6 C9 -174.3(7) . . . . ?
C2 C3 C4 C5 3.5(11) . . . . ?
C2 C3 C4 C7 -178.1(8) . . . . ?
C3 C2 C8 N1 -165.1(7) . . . . ?
C3 C4 C5 C6 -2.1(11) . . . . ?
C4 C5 C6 C1 -2.7(11) . . . . ?
C4 C5 C6 C9 177.6(7) . . . . ?
C5 C6 C9 N2 -172.1(7) . . . . ?
C6 C1 C2 C3 -4.5(10) . . . . ?
C6 C1 C2 C8 177.5(7) . . . . ?
C7 C4 C5 C6 179.5(8) . . . . ?
C8 N1 C28 C29 -104.6(7) . . . . ?
C8 C2 C3 C4 178.1(7) . . . . ?
C9 N2 C34 C35 -101.3(7) . . . . ?
C10 C11 C12 C13 -1.9(12) . . . . ?
C10 C11 C17 N3 8.2(12) . . . . ?
C10 C15 C18 N4 12.4(13) . . . . ?
C11 C10 C15 C14 -3.7(10) . . . . ?
C11 C10 C15 C18 179.0(7) . . . . ?
C11 C12 C13 C14 -0.1(12) . . . . ?
C11 C12 C13 C16 179.5(8) . . . . ?
C12 C11 C17 N3 -169.4(8) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C13 C14 C15 C10 1.8(11) . . . . ?
C13 C14 C15 C18 179.4(7) . . . . ?
C14 C15 C18 N4 -165.1(8) . . . . ?
C15 C10 C11 C12 3.7(10) . . . . ?
C15 C10 C11 C17 -173.8(7) . . . . ?
C16 C13 C14 C15 -179.5(8) . . . . ?
C17 N3 C30 C31 -98.9(9) . . . . ?
C17 C11 C12 C13 175.8(7) . . . . ?
C18 N4 C36 C37 -108.1(8) . . . . ?
C19 C20 C21 C22 -3.7(11) . . . . ?
C19 C20 C26 N5 7.9(14) . . . . ?
C19 C24 C27 N6 8.1(12) . . . . ?
C20 C19 C24 C23 0.4(10) . . . . ?
C20 C19 C24 C27 -175.1(7) . . . . ?
C20 C21 C22 C23 1.7(11) . . . . ?
C20 C21 C22 C25 178.3(8) . . . . ?
C21 C20 C26 N5 -168.2(9) . . . . ?
C21 C22 C23 C24 1.5(11) . . . . ?
C22 C23 C24 C19 -2.5(11) . . . . ?
C22 C23 C24 C27 173.7(7) . . . . ?
C23 C24 C27 N6 -167.7(7) . . . . ?
C24 C19 C20 C21 2.6(10) . . . . ?
C24 C19 C20 C26 -173.3(7) . . . . ?
C25 C22 C23 C24 -175.0(8) . . . . ?
C26 N5 C32 C33 160.5(8) . . . . ?
C26 C20 C21 C22 172.7(7) . . . . ?
C27 N6 C38 C39 164.6(7) . . . . ?
C28 N1 C8 C2 170.4(7) . . . . ?
C29 N7 C31 C30 139.4(8) . . . . ?
C29 N7 C33 C32 -171.8(7) . . . . ?
C30 N3 C17 C11 171.6(7) . . . . ?
C31 N7 C29 C28 -86.9(7) . . . . ?
C31 N7 C33 C32 66.9(8) . . . . ?
C32 N5 C26 C20 173.6(9) . . . . ?
C33 N7 C29 C28 151.9(6) . . . . ?
C33 N7 C31 C30 -99.4(8) . . . . ?
C34 N2 C9 C6 171.8(7) . . . . ?
C35 N8 C37 C36 -86.1(8) . . . . ?
C35 N8 C39 C38 65.5(8) . . . . ?
C36 N4 C18 C15 171.2(7) . . . . ?
C37 N8 C35 C34 138.0(7) . . . . ?
C37 N8 C39 C38 -172.2(6) . . . . ?
C38 N6 C27 C24 171.9(7) . . . . ?
C39 N8 C35 C34 -100.3(8) . . . . ?
C39 N8 C37 C36 151.7(7) . . . . ?
