#------------------------------------------------------------------------------
#$Date: 2021-04-16 04:01:04 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561839.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_1561839
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 N10 O9 Y Yb, N O3, 2.5(H2 O)'
_chemical_formula_sum            'C39 H50 N11 O14.5 Y Yb'
_chemical_formula_weight         1166.85
_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.cc2747pb
_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                   17.5997(5)
_cell_length_b                   17.5997(5)
_cell_length_c                   28.9790(12)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      2.314
_cell_volume                     8976.2(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 0.997
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            84780
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         1.820
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1386 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7287.
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    1.727
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 4070 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+6.2651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                9841
_reflns_number_total             10688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4659_0m_a
_cod_original_cell_volume        8976.2(6)
_cod_original_formula_sum        'C39 H50 N11 O14.50 Y Yb'
_cod_database_code               1561839
_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   0.679
_shelx_estimated_absorpt_t_min   0.444
_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, Y1A}
{Y2, Yb2A}
3. Restrained distances
 O13-H13B = O13-H13A = O13A-H13D = O13A-H13C = O16-H16E = O16_$3-H16D_$4 = O14-
 H14A
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 H14A-H14A_$1 = H16D_$4-H16D_$3
 1.35 with sigma of 0.04
 H16D-H16E = H13C-H13D = H13B-H13A
 1.35 with sigma of 0.04
 H15_$5-H15
 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
4. Restrained planarity
 O4, O5, O6, N9
 with sigma of 0.1
 O4A, O5, O6, N9
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Yb1) = Uanis(Y1A)
Uanis(Y2) = 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, O6, 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(Y1A)=1-FVAR(1)
 Sof(Yb1)=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, 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)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_submission_original_sample_id D8V4659
_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 0.85789(2) 0.38915(2) 0.60342(2) 0.01688(9) Uani 0.5042(15) 1 d . . P A
1
Yb2A Yb 0.94673(2) 0.31464(2) 0.50714(2) 0.01829(10) Uani 0.4958(15) 1 d . . P
A 2
Y1A Y 0.85789(2) 0.38915(2) 0.60342(2) 0.01688(9) Uani 0.4958(15) 1 d . . P A 2
Y2 Y 0.94673(2) 0.31464(2) 0.50714(2) 0.01829(10) Uani 0.5042(15) 1 d . . P A 1
O1 O 0.8250(2) 0.3519(2) 0.53062(11) 0.0194(7) Uani 1 1 d . . . . .
O2 O 0.9155(2) 0.2766(2) 0.57986(11) 0.0210(7) Uani 1 1 d . . . . .
O3 O 0.9583(2) 0.4251(2) 0.55319(12) 0.0225(8) Uani 1 1 d . . . . .
O4 O 0.8214(7) 0.5212(11) 0.5468(4) 0.077(6) Uani 0.435(14) 1 d . . P A 1
O4A O 0.7769(7) 0.5956(6) 0.5785(5) 0.087(5) Uani 0.565(14) 1 d . . P A 2
O5 O 0.7549(3) 0.4673(3) 0.58563(16) 0.0437(12) Uani 1 1 d . . . . .
O6 O 0.7010(3) 0.5404(3) 0.53598(18) 0.0546(13) Uani 1 1 d . . . B 1
O7 O 1.0770(3) 0.3102(2) 0.56649(14) 0.0391(11) Uani 1 1 d D . . . .
O8 O 1.0404(2) 0.2185(2) 0.52267(12) 0.0263(8) Uani 1 1 d D . . . .
O9 O 1.1310(3) 0.2000(3) 0.57194(19) 0.0581(15) Uani 1 1 d D . . . .
N10 N 1.0846(3) 0.2427(3) 0.55438(16) 0.0333(12) Uani 1 1 d D . . . .
N1 N 0.7477(3) 0.3113(3) 0.61533(14) 0.0198(9) Uani 1 1 d . . . . .
N2 N 0.8793(3) 0.3732(2) 0.44237(14) 0.0246(10) Uani 1 1 d . . . . .
N3 N 0.9289(3) 0.3343(4) 0.66765(15) 0.0338(13) Uani 1 1 d . . . . .
N4 N 0.8885(3) 0.1934(2) 0.49536(15) 0.0254(9) Uani 1 1 d . . . . .
N5 N 0.8947(3) 0.5110(3) 0.63548(17) 0.0323(12) Uani 1 1 d . . . . .
N6 N 1.0586(3) 0.3715(3) 0.47299(15) 0.0235(9) Uani 1 1 d . . . . .
N7 N 0.7962(3) 0.4149(3) 0.68450(14) 0.0259(10) Uani 1 1 d . . . . .
N8 N 0.9824(3) 0.2576(3) 0.42493(14) 0.0269(10) Uani 1 1 d . . . . .
N9 N 0.7505(4) 0.5242(5) 0.5614(2) 0.0587(18) Uani 1 1 d . . . . .
C1 C 0.7566(3) 0.3473(3) 0.51220(17) 0.0196(10) Uani 1 1 d . . . . .
C2 C 0.6920(3) 0.3256(3) 0.53812(16) 0.0210(10) Uani 1 1 d . . . . .
C3 C 0.6199(3) 0.3267(3) 0.51774(18) 0.0256(12) Uani 1 1 d . . . . .
H3 H 0.577217 0.311910 0.535654 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6086(4) 0.3489(3) 0.47190(18) 0.0288(12) Uani 1 1 d . . . . .
C5 C 0.6722(3) 0.3657(3) 0.44630(18) 0.0261(12) Uani 1 1 d . . . . .
H5 H 0.666022 0.379399 0.414815 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7459(3) 0.3634(3) 0.46477(16) 0.0211(10) Uani 1 1 d . . . . .
C7 C 0.5294(4) 0.3520(5) 0.4523(2) 0.0441(17) Uani 1 1 d . . . . .
H7A H 0.496571 0.381090 0.473130 0.066 Uiso 1 1 calc R U . . .
H7B H 0.509520 0.300324 0.449009 0.066 Uiso 1 1 calc R U . . .
H7C H 0.530704 0.376766 0.422012 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6933(3) 0.3032(3) 0.58668(18) 0.0219(10) Uani 1 1 d . . . . .
H8 H 0.648487 0.279832 0.598224 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8078(4) 0.3794(3) 0.43380(17) 0.0248(11) Uani 1 1 d . . . . .
H9 H 0.794384 0.396413 0.403763 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9205(3) 0.2086(3) 0.59851(18) 0.0235(11) Uani 1 1 d . . . . .
C11 C 0.9389(3) 0.2009(4) 0.64609(19) 0.0335(13) Uani 1 1 d . . . . .
C12 C 0.9485(3) 0.1288(5) 0.6658(2) 0.0444(19) Uani 1 1 d . . . . .
H12 H 0.962590 0.125328 0.697374 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9384(4) 0.0624(4) 0.6410(3) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.9179(3) 0.0700(4) 0.5948(3) 0.0392(16) Uani 1 1 d . . . . .
H14 H 0.910305 0.025351 0.576928 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9080(3) 0.1413(3) 0.5735(2) 0.0288(12) Uani 1 1 d . . . . .
C16 C 0.9486(5) -0.0159(5) 0.6615(4) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.968592 -0.011336 0.692984 0.108 Uiso 1 1 calc R U . . .
H16B H 0.984362 -0.045091 0.642609 0.108 Uiso 1 1 calc R U . . .
H16C H 0.899492 -0.042142 0.662350 0.108 Uiso 1 1 calc R U . . .
C17 C 0.9456(3) 0.2650(4) 0.67628(19) 0.0363(16) Uani 1 1 d . . . . .
H17 H 0.964847 0.254851 0.706285 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8868(3) 0.1383(3) 0.5246(2) 0.0288(12) Uani 1 1 d . . . . .
H18 H 0.869907 0.090583 0.513250 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0062(3) 0.4836(3) 0.55222(17) 0.0183(9) Uani 1 1 d . . . . .
C20 C 0.9950(3) 0.5491(3) 0.58029(18) 0.0214(10) Uani 1 1 d . . . . .
C21 C 1.0440(3) 0.6118(3) 0.57682(19) 0.0242(11) Uani 1 1 d . . . . .
H21 H 1.033161 0.655525 0.594849 0.029 Uiso 1 1 calc R U . . .
C22 C 1.1071(3) 0.6130(3) 0.54846(19) 0.0263(11) Uani 1 1 d . . . . .
C23 C 1.1196(3) 0.5490(3) 0.52258(17) 0.0230(11) Uani 1 1 d . . . . .
H23 H 1.163503 0.547532 0.503518 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0711(3) 0.4855(3) 0.52268(17) 0.0200(10) Uani 1 1 d . . . . .
C25 C 1.1564(4) 0.6828(4) 0.5459(2) 0.0416(16) Uani 1 1 d . . . . .
H25A H 1.198062 0.673962 0.524121 0.062 Uiso 1 1 calc R U . . .
H25B H 1.177231 0.693908 0.576493 0.062 Uiso 1 1 calc R U . . .
H25C H 1.125834 0.726028 0.535326 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9387(3) 0.5593(3) 0.61666(19) 0.0273(11) Uani 1 1 d . . . . .
H26 H 0.934058 0.609705 0.628024 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0943(3) 0.4298(3) 0.48803(17) 0.0235(11) Uani 1 1 d . . . . .
H27 H 1.142894 0.438164 0.474717 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7313(3) 0.2948(3) 0.66426(17) 0.0223(11) Uani 1 1 d . . . . .
H28A H 0.773050 0.264793 0.678072 0.027 Uiso 1 1 calc R U . . .
H28B H 0.683511 0.265443 0.667067 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7237(3) 0.3713(3) 0.68867(17) 0.0240(11) Uani 1 1 d . . . . .
H29A H 0.681649 0.400733 0.674678 0.029 Uiso 1 1 calc R U . . .
H29B H 0.711613 0.363048 0.721661 0.029 Uiso 1 1 calc R U . . .
C30 C 0.9309(3) 0.3864(5) 0.7077(2) 0.0463(19) Uani 1 1 d . . . . .
H30A H 0.950952 0.436826 0.698598 0.056 Uiso 1 1 calc R U . . .
H30B H 0.963343 0.365526 0.732602 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8478(3) 0.3927(4) 0.72375(18) 0.0363(15) Uani 1 1 d . . . . .
H31A H 0.831193 0.343299 0.736555 0.044 Uiso 1 1 calc R U . . .
H31B H 0.844108 0.431186 0.748574 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8519(4) 0.5421(4) 0.6755(2) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.837798 0.595492 0.668967 0.060 Uiso 1 1 calc R U . . .
H32B H 0.885117 0.541817 0.703041 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7804(3) 0.4969(4) 0.6858(2) 0.0338(14) Uani 1 1 d . . . . .
H33A H 0.761035 0.510999 0.716753 0.041 Uiso 1 1 calc R U . . .
H33B H 0.740785 0.509498 0.662841 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9291(4) 0.3837(4) 0.40197(18) 0.0318(13) Uani 1 1 d . . . . .
H34A H 0.974648 0.413563 0.410450 0.038 Uiso 1 1 calc R U . . .
H34B H 0.901721 0.410656 0.377005 0.038 Uiso 1 1 calc R U . . .
C35 C 0.9514(4) 0.3045(4) 0.38657(17) 0.0318(13) Uani 1 1 d . . . . .
H35A H 0.906277 0.278738 0.373452 0.038 Uiso 1 1 calc R U . . .
H35B H 0.990058 0.308445 0.361879 0.038 Uiso 1 1 calc R U . . .
C36 C 0.8764(4) 0.1734(4) 0.4468(2) 0.0334(14) Uani 1 1 d . . . . .
H36A H 0.839469 0.208678 0.432499 0.040 Uiso 1 1 calc R U . . .
H36B H 0.856098 0.121051 0.444314 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9525(4) 0.1789(3) 0.4224(2) 0.0336(13) Uani 1 1 d . . . . .
H37A H 0.989033 0.143534 0.436994 0.040 Uiso 1 1 calc R U . . .
H37B H 0.946458 0.163853 0.389680 0.040 Uiso 1 1 calc R U . . .
C38 C 1.0983(4) 0.3353(3) 0.43310(19) 0.0320(13) Uani 1 1 d . . . . .
H38A H 1.153236 0.330867 0.440049 0.038 Uiso 1 1 calc R U . . .
H38B H 1.092594 0.367750 0.405415 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0657(4) 0.2564(3) 0.42321(19) 0.0301(13) Uani 1 1 d . . . . .
H39A H 1.082471 0.239341 0.392294 0.036 Uiso 1 1 calc R U . . .
H39B H 1.085237 0.219837 0.446279 0.036 Uiso 1 1 calc R U . . .
O10 O 0.5464(8) 0.2938(8) 0.7072(5) 0.082(4) Uani 0.5 1 d D . P C 1
O11 O 0.5260(9) 0.2632(8) 0.6356(6) 0.122(7) Uani 0.5 1 d D . P C 1
O12 O 0.5029(12) 0.3736(9) 0.6588(6) 0.121(7) Uani 0.5 1 d D . P C 1
N11 N 0.5236(6) 0.3082(6) 0.6688(4) 0.049(3) Uani 0.5 1 d D . P C 1
O10A O 0.4258(10) 0.2826(8) 0.5492(4) 0.103(6) Uani 0.5 1 d D . P D 2
O11A O 0.5115(6) 0.2350(8) 0.5908(5) 0.089(5) Uani 0.5 1 d D . P D 2
O12A O 0.4328(11) 0.3111(8) 0.6205(5) 0.121(7) Uani 0.5 1 d D . P D 2
N11A N 0.4552(5) 0.2771(6) 0.5876(3) 0.031(2) 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 0.6955(2) 0.6955(2) 0.500000 0.0406(15) Uani 1 2 d DS T P . .
H15 H 0.698(2) 0.6466(17) 0.506(3) 0.049 Uiso 1 1 d D U . . .
O16 O 0.550600 0.449400 0.750000 0.053 Uani 1 2 d DS T P . .
H16D H 0.580320 0.456820 0.771350 0.064 Uiso 0.5 1 d D U P . .
H16E H 0.517230 0.482770 0.750000 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'
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'
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
-1.00 -1.00 0.00 0.0700
1.00 1.00 0.00 0.0120
1.00 -1.00 0.00 0.0610
-1.00 1.00 0.00 0.0260
0.00 0.00 -1.00 0.1020
0.00 0.00 1.00 0.1410
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 Y2 42.29(9) . . ?
O1 Yb1 O2 66.13(13) . . ?
O1 Yb1 O3 72.49(12) . . ?
O1 Yb1 O4 69.7(3) . . ?
O1 Yb1 O5 76.58(14) . . ?
O1 Yb1 N1 76.35(13) . . ?
O1 Yb1 N3 136.10(16) . . ?
O1 Yb1 N5 132.48(16) . . ?
O1 Yb1 N7 140.41(13) . . ?
O2 Yb1 Y2 40.83(8) . . ?
O2 Yb1 O3 73.90(12) . . ?
O2 Yb1 O4 127.5(3) . . ?
O2 Yb1 O5 140.84(14) . . ?
O2 Yb1 N1 84.76(14) . . ?
O2 Yb1 N3 70.36(15) . . ?
O2 Yb1 N5 138.45(16) . . ?
O2 Yb1 N7 126.08(14) . . ?
O3 Yb1 Y2 43.11(8) . . ?
O3 Yb1 O4 66.8(3) . . ?
O3 Yb1 N1 147.31(13) . . ?
O3 Yb1 N3 101.05(15) . . ?
O3 Yb1 N5 78.49(14) . . ?
O3 Yb1 N7 144.05(13) . . ?
O4 Yb1 Y2 87.0(3) . . ?
O5 Yb1 Y2 113.36(12) . . ?
O5 Yb1 O3 106.59(17) . . ?
O5 Yb1 O4 40.1(3) . . ?
O5 Yb1 N1 74.95(17) . . ?
O5 Yb1 N3 143.09(16) . . ?
O5 Yb1 N5 76.75(17) . . ?
O5 Yb1 N7 77.01(16) . . ?
N1 Yb1 Y2 105.37(10) . . ?
N1 Yb1 O4 111.0(3) . . ?
N1 Yb1 N3 94.49(17) . . ?
N1 Yb1 N5 131.73(15) . . ?
N1 Yb1 N7 68.64(14) . . ?
N3 Yb1 Y2 103.52(11) . . ?
N3 Yb1 O4 149.0(3) . . ?
N3 Yb1 N7 66.29(15) . . ?
N5 Yb1 Y2 121.59(11) . . ?
N5 Yb1 O4 64.5(3) . . ?
N5 Yb1 N3 85.5(2) . . ?
N5 Yb1 N7 67.39(15) . . ?
N7 Yb1 Y2 166.90(11) . . ?
N7 Yb1 O4 106.0(3) . . ?
O1 Yb2A Y1A 41.01(8) . . ?
O1 Yb2A O3 71.65(12) . . ?
O1 Yb2A O7 124.41(11) . . ?
O1 Yb2A O8 140.36(12) . . ?
O1 Yb2A N10 135.35(12) . . ?
O1 Yb2A N2 70.19(13) . . ?
O1 Yb2A N4 84.21(14) . . ?
O1 Yb2A N6 138.37(14) . . ?
O1 Yb2A N8 125.57(13) . . ?
O2 Yb2A Y1A 41.91(9) . . ?
O2 Yb2A O1 65.99(13) . . ?
O2 Yb2A O3 74.97(13) . . ?
O2 Yb2A O7 68.28(13) . . ?
O2 Yb2A O8 77.61(13) . . ?
O2 Yb2A N10 69.87(13) . . ?
O2 Yb2A N2 135.71(14) . . ?
O2 Yb2A N4 76.50(14) . . ?
O2 Yb2A N6 134.10(15) . . ?
O2 Yb2A N8 140.74(14) . . ?
O3 Yb2A Y1A 43.31(8) . . ?
O3 Yb2A O7 67.38(13) . . ?
O3 Yb2A O8 114.40(13) . . ?
O3 Yb2A N10 91.09(14) . . ?
O3 Yb2A N2 97.37(14) . . ?
O3 Yb2A N4 148.24(13) . . ?
O3 Yb2A N6 79.68(13) . . ?
O3 Yb2A N8 142.61(14) . . ?
O7 Yb2A Y1A 83.57(8) . . ?
O7 Yb2A N10 23.97(12) . . ?
O8 Yb2A Y1A 115.22(8) . . ?
O8 Yb2A O7 47.17(12) . . ?
O8 Yb2A N10 23.31(13) . . ?
O8 Yb2A N2 140.54(13) . . ?
O8 Yb2A N6 79.02(14) . . ?
O8 Yb2A N8 74.94(13) . . ?
N10 Yb2A Y1A 98.89(9) . . ?
N2 Yb2A Y1A 103.86(10) . . ?
N2 Yb2A O7 149.22(14) . . ?
N2 Yb2A N10 154.37(14) . . ?
N2 Yb2A N8 65.60(14) . . ?
N4 Yb2A Y1A 105.06(11) . . ?
N4 Yb2A O7 113.82(14) . . ?
N4 Yb2A O8 72.12(15) . . ?
N4 Yb2A N10 91.99(16) . . ?
N4 Yb2A N2 93.34(16) . . ?
N4 Yb2A N6 131.23(15) . . ?
N4 Yb2A N8 68.69(15) . . ?
N6 Yb2A Y1A 122.78(11) . . ?
N6 Yb2A O7 66.80(14) . . ?
N6 Yb2A N10 73.07(15) . . ?
N6 Yb2A N2 84.66(15) . . ?
N6 Yb2A N8 66.28(15) . . ?
N8 Yb2A Y1A 166.58(11) . . ?
N8 Yb2A O7 109.76(13) . . ?
N8 Yb2A N10 93.29(14) . . ?
O1 Y1A Yb2A 42.29(9) . . ?
O1 Y1A O2 66.13(13) . . ?
O1 Y1A O3 72.49(12) . . ?
O1 Y1A O5 76.58(14) . . ?
O1 Y1A N1 76.35(13) . . ?
O1 Y1A N3 136.10(16) . . ?
O1 Y1A N5 132.48(16) . . ?
O1 Y1A N7 140.41(13) . . ?
O2 Y1A Yb2A 40.83(8) . . ?
O2 Y1A O3 73.90(12) . . ?
O2 Y1A O5 140.84(14) . . ?
O2 Y1A N1 84.76(14) . . ?
O2 Y1A N3 70.36(15) . . ?
O2 Y1A N5 138.45(16) . . ?
O2 Y1A N7 126.08(14) . . ?
O3 Y1A Yb2A 43.11(8) . . ?
O3 Y1A N1 147.31(13) . . ?
O3 Y1A N3 101.05(15) . . ?
O3 Y1A N5 78.49(14) . . ?
O3 Y1A N7 144.05(13) . . ?
O5 Y1A Yb2A 113.36(12) . . ?
O5 Y1A O3 106.59(17) . . ?
O5 Y1A N1 74.95(17) . . ?
O5 Y1A N3 143.09(16) . . ?
O5 Y1A N5 76.75(17) . . ?
O5 Y1A N7 77.01(16) . . ?
N1 Y1A Yb2A 105.37(10) . . ?
N1 Y1A N3 94.49(17) . . ?
N1 Y1A N5 131.73(15) . . ?
N1 Y1A N7 68.64(14) . . ?
N3 Y1A Yb2A 103.52(11) . . ?
N3 Y1A N7 66.29(15) . . ?
N5 Y1A Yb2A 121.59(11) . . ?
N5 Y1A N3 85.5(2) . . ?
N5 Y1A N7 67.39(15) . . ?
N7 Y1A Yb2A 166.90(11) . . ?
O1 Y2 Yb1 41.01(8) . . ?
O1 Y2 O3 71.65(12) . . ?
O1 Y2 O7 124.41(11) . . ?
O1 Y2 O8 140.36(12) . . ?
O1 Y2 N2 70.19(13) . . ?
O1 Y2 N4 84.21(14) . . ?
O1 Y2 N6 138.37(14) . . ?
O1 Y2 N8 125.57(13) . . ?
O2 Y2 Yb1 41.91(9) . . ?
O2 Y2 O1 65.99(13) . . ?
O2 Y2 O3 74.97(13) . . ?
O2 Y2 O7 68.28(13) . . ?
O2 Y2 O8 77.61(13) . . ?
O2 Y2 N2 135.71(14) . . ?
O2 Y2 N4 76.50(14) . . ?
O2 Y2 N6 134.10(15) . . ?
O2 Y2 N8 140.74(14) . . ?
O3 Y2 Yb1 43.31(8) . . ?
O3 Y2 O7 67.38(13) . . ?
O3 Y2 O8 114.40(13) . . ?
O3 Y2 N2 97.37(14) . . ?
O3 Y2 N4 148.24(13) . . ?
O3 Y2 N6 79.68(13) . . ?
O3 Y2 N8 142.61(14) . . ?
O7 Y2 Yb1 83.57(8) . . ?
O8 Y2 Yb1 115.22(8) . . ?
O8 Y2 O7 47.17(12) . . ?
O8 Y2 N2 140.54(13) . . ?
O8 Y2 N6 79.02(14) . . ?
O8 Y2 N8 74.94(13) . . ?
N2 Y2 Yb1 103.86(10) . . ?
N2 Y2 O7 149.22(14) . . ?
N2 Y2 N8 65.60(14) . . ?
N4 Y2 Yb1 105.06(11) . . ?
N4 Y2 O7 113.82(14) . . ?
N4 Y2 O8 72.12(15) . . ?
N4 Y2 N2 93.34(16) . . ?
N4 Y2 N6 131.23(15) . . ?
N4 Y2 N8 68.69(15) . . ?
N6 Y2 Yb1 122.78(11) . . ?
N6 Y2 O7 66.80(14) . . ?
N6 Y2 N2 84.66(15) . . ?
N6 Y2 N8 66.28(15) . . ?
N8 Y2 Yb1 166.58(11) . . ?
N8 Y2 O7 109.76(13) . . ?
Yb1 O1 Y2 96.70(13) . . ?
Y1A O1 Yb2A 96.70(13) . . ?
C1 O1 Yb1 128.5(3) . . ?
C1 O1 Yb2A 134.4(3) . . ?
C1 O1 Y1A 128.5(3) . . ?
C1 O1 Y2 134.4(3) . . ?
Yb2A O2 Y1A 97.25(13) . . ?
Y2 O2 Yb1 97.25(13) . . ?
C10 O2 Yb1 133.0(3) . . ?
C10 O2 Yb2A 129.1(3) . . ?
C10 O2 Y1A 133.0(3) . . ?
C10 O2 Y2 129.1(3) . . ?
Yb2A O3 Y1A 93.58(12) . . ?
Y2 O3 Yb1 93.58(12) . . ?
C19 O3 Yb1 133.6(3) . . ?
C19 O3 Yb2A 132.7(3) . . ?
C19 O3 Y1A 133.6(3) . . ?
C19 O3 Y2 132.7(3) . . ?
N9 O4 Yb1 93.5(8) . . ?
N9 O5 Yb1 131.2(5) . . ?
N9 O5 Y1A 131.2(5) . . ?
N10 O7 Yb2A 86.7(3) . . ?
N10 O7 Y2 86.7(3) . . ?
N10 O8 Yb2A 108.5(3) . . ?
N10 O8 Y2 108.5(3) . . ?
O7 N10 Yb2A 69.3(3) . . ?
O7 N10 O8 117.1(5) . . ?
O8 N10 Yb2A 48.2(2) . . ?
O9 N10 Yb2A 166.3(5) . . ?
O9 N10 O7 122.8(5) . . ?
O9 N10 O8 120.1(5) . . ?
C8 N1 Yb1 125.3(3) . . ?
C8 N1 Y1A 125.3(3) . . ?
C8 N1 C28 117.1(4) . . ?
C28 N1 Yb1 114.1(3) . . ?
C28 N1 Y1A 114.1(3) . . ?
C9 N2 Yb2A 131.1(3) . . ?
C9 N2 Y2 131.1(3) . . ?
C9 N2 C34 114.7(4) . . ?
C34 N2 Yb2A 111.9(3) . . ?
C34 N2 Y2 111.9(3) . . ?
C17 N3 Yb1 130.1(4) . . ?
C17 N3 Y1A 130.1(4) . . ?
C17 N3 C30 115.6(5) . . ?
C30 N3 Yb1 111.4(4) . . ?
C30 N3 Y1A 111.4(4) . . ?
C18 N4 Yb2A 126.0(4) . . ?
C18 N4 Y2 126.0(4) . . ?
C18 N4 C36 116.6(5) . . ?
C36 N4 Yb2A 114.4(3) . . ?
C36 N4 Y2 114.4(3) . . ?
C26 N5 Yb1 126.1(4) . . ?
C26 N5 Y1A 126.1(4) . . ?
C26 N5 C32 113.4(5) . . ?
C32 N5 Yb1 119.2(4) . . ?
C32 N5 Y1A 119.2(4) . . ?
C27 N6 Yb2A 126.3(3) . . ?
C27 N6 Y2 126.3(3) . . ?
C27 N6 C38 112.0(5) . . ?
C38 N6 Yb2A 121.4(4) . . ?
C38 N6 Y2 121.4(4) . . ?
C29 N7 Yb1 109.7(3) . . ?
C29 N7 Y1A 109.7(3) . . ?
C29 N7 C31 108.8(5) . . ?
C31 N7 Yb1 112.4(3) . . ?
C31 N7 Y1A 112.4(3) . . ?
C33 N7 Yb1 105.7(3) . . ?
C33 N7 Y1A 105.7(3) . . ?
C33 N7 C29 109.9(4) . . ?
C33 N7 C31 110.3(5) . . ?
C35 N8 Yb2A 111.9(3) . . ?
C35 N8 Y2 111.9(3) . . ?
C37 N8 Yb2A 108.2(3) . . ?
C37 N8 Y2 108.2(3) . . ?
C37 N8 C35 110.5(5) . . ?
C39 N8 Yb2A 105.8(3) . . ?
C39 N8 Y2 105.8(3) . . ?
C39 N8 C35 110.4(4) . . ?
C39 N8 C37 109.9(5) . . ?
O5 N9 O4 95.1(10) . . ?
O5 N9 O4A 119.8(7) . . ?
O6 N9 O4 120.8(8) . . ?
O6 N9 O5 127.2(7) . . ?
O1 C1 C2 122.3(4) . . ?
O1 C1 C6 120.1(5) . . ?
C2 C1 C6 117.6(5) . . ?
C1 C2 C8 124.8(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C8 115.1(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C7 120.0(6) . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C7 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(5) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C9 123.0(5) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C9 117.1(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 127.5(5) . . ?
N1 C8 H8 116.3 . . ?
C2 C8 H8 116.3 . . ?
N2 C9 C6 127.0(5) . . ?
N2 C9 H9 116.5 . . ?
C6 C9 H9 116.5 . . ?
O2 C10 C11 120.0(5) . . ?
O2 C10 C15 122.9(5) . . ?
C15 C10 C11 117.1(5) . . ?
C10 C11 C17 122.4(5) . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 C17 117.0(6) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.5(6) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 116.9(6) . . ?
C12 C13 C16 123.4(8) . . ?
C14 C13 C16 119.8(9) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(7) . . ?
C15 C14 H14 118.7 . . ?
C10 C15 C14 120.3(6) . . ?
C10 C15 C18 124.6(5) . . ?
C14 C15 C18 115.0(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 127.7(5) . . ?
N3 C17 H17 116.1 . . ?
C11 C17 H17 116.1 . . ?
N4 C18 C15 127.1(5) . . ?
N4 C18 H18 116.5 . . ?
C15 C18 H18 116.5 . . ?
O3 C19 C20 121.8(4) . . ?
O3 C19 C24 122.4(5) . . ?
C20 C19 C24 115.8(4) . . ?
C19 C20 C26 127.3(5) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 C26 111.9(5) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(5) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C25 120.3(5) . . ?
C23 C22 C21 116.2(5) . . ?
C23 C22 C25 123.4(5) . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 123.7(5) . . ?
C24 C23 H23 118.2 . . ?
C19 C24 C27 128.4(5) . . ?
C23 C24 C19 120.3(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 129.9(5) . . ?
N5 C26 H26 115.1 . . ?
C20 C26 H26 115.1 . . ?
N6 C27 C24 129.4(5) . . ?
N6 C27 H27 115.3 . . ?
C24 C27 H27 115.3 . . ?
N1 C28 H28A 110.4 . . ?
N1 C28 H28B 110.4 . . ?
N1 C28 C29 106.8(4) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
N7 C29 C28 109.9(4) . . ?
N7 C29 H29A 109.7 . . ?
N7 C29 H29B 109.7 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N3 C30 H30A 110.8 . . ?
N3 C30 H30B 110.8 . . ?
N3 C30 C31 104.9(5) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
N7 C31 C30 111.4(5) . . ?
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 109.1 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 C33 112.4(5) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
N7 C33 C32 110.7(5) . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N2 C34 H34A 110.6 . . ?
N2 C34 H34B 110.6 . . ?
N2 C34 C35 105.8(5) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
N8 C35 C34 112.7(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 110.2 . . ?
N4 C36 H36B 110.2 . . ?
N4 C36 C37 107.7(5) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
N8 C37 C36 110.5(5) . . ?
N8 C37 H37A 109.6 . . ?
N8 C37 H37B 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
N6 C38 C39 110.8(4) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N8 C39 C38 110.9(5) . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O10 N11 O11 124.4(16) . . ?
O10 N11 O12 120.5(15) . . ?
O12 N11 O11 114.7(16) . . ?
O10A N11A O11A 116.7(13) . . ?
O12A N11A O10A 123.0(16) . . ?
O12A N11A O11A 120.2(15) . . ?
H13A O13 H13A 0.0 . . ?
H13A O13 H13B 86.8 . . ?
H13A O13 H13B 86.8 . . ?
H13C O13A H13D 101.8 . . ?
H14A O14 H14A 105.0 . 7_646 ?
H15 O15 H15 97(6) . 7_556 ?
H16D O16 H16D 140.5 . 8_666 ?
H16D O16 H16E 109.8 . . ?
H16E O16 H16D 109.8 . 8_666 ?
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 Y2 3.4567(4) . ?
Yb1 O1 2.284(3) . ?
Yb1 O2 2.328(4) . ?
Yb1 O3 2.376(3) . ?
Yb1 O4 2.916(17) . ?
Yb1 O5 2.332(4) . ?
Yb1 N1 2.399(4) . ?
Yb1 N3 2.441(5) . ?
Yb1 N5 2.426(5) . ?
Yb1 N7 2.628(4) . ?
Yb2A Y1A 3.4567(4) . ?
Yb2A O1 2.342(4) . ?
Yb2A O2 2.278(3) . ?
Yb2A O3 2.367(3) . ?
Yb2A O7 2.867(5) . ?
Yb2A O8 2.406(4) . ?
Yb2A N10 3.060(5) . ?
Yb2A N2 2.449(4) . ?
Yb2A N4 2.392(4) . ?
Yb2A N6 2.420(4) . ?
Yb2A N8 2.660(4) . ?
Y1A O1 2.284(3) . ?
Y1A O2 2.328(4) . ?
Y1A O3 2.376(3) . ?
Y1A O5 2.332(4) . ?
Y1A N1 2.399(4) . ?
Y1A N3 2.441(5) . ?
Y1A N5 2.426(5) . ?
Y1A N7 2.628(4) . ?
Y2 O1 2.342(4) . ?
Y2 O2 2.278(3) . ?
Y2 O3 2.367(3) . ?
Y2 O7 2.867(5) . ?
Y2 O8 2.406(4) . ?
Y2 N2 2.449(4) . ?
Y2 N4 2.392(4) . ?
Y2 N6 2.420(4) . ?
Y2 N8 2.660(4) . ?
O1 C1 1.320(6) . ?
O2 C10 1.316(6) . ?
O3 C19 1.331(6) . ?
O4 N9 1.319(14) . ?
O4A N9 1.429(13) . ?
O5 N9 1.226(8) . ?
O6 N9 1.176(8) . ?
O7 N10 1.245(6) . ?
O8 N10 1.277(6) . ?
O9 N10 1.221(6) . ?
N1 C8 1.275(7) . ?
N1 C28 1.476(6) . ?
N2 C9 1.287(8) . ?
N2 C34 1.474(6) . ?
N3 C17 1.279(9) . ?
N3 C30 1.481(8) . ?
N4 C18 1.288(7) . ?
N4 C36 1.467(7) . ?
N5 C26 1.272(7) . ?
N5 C32 1.487(7) . ?
N6 C27 1.281(7) . ?
N6 C38 1.494(6) . ?
N7 C29 1.494(7) . ?
N7 C31 1.507(7) . ?
N7 C33 1.472(8) . ?
N8 C35 1.489(7) . ?
N8 C37 1.484(8) . ?
N8 C39 1.467(8) . ?
C1 C2 1.415(7) . ?
C1 C6 1.416(7) . ?
C2 C3 1.399(7) . ?
C2 C8 1.462(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 C5 1.375(8) . ?
C4 C7 1.506(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(8) . ?
C6 C9 1.439(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.423(7) . ?
C10 C15 1.406(8) . ?
C11 C12 1.403(9) . ?
C11 C17 1.432(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(12) . ?
C13 C14 1.393(11) . ?
C13 C16 1.513(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(8) . ?
C15 C18 1.466(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.424(7) . ?
C19 C24 1.428(7) . ?
C20 C21 1.403(7) . ?
C20 C26 1.458(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(8) . ?
C22 C23 1.370(8) . ?
C22 C25 1.506(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(7) . ?
C24 C27 1.460(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 1.527(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.539(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(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 1.516(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.529(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 N11 1.211(13) . ?
O11 N11 1.248(14) . ?
O12 N11 1.241(14) . ?
O10A N11A 1.232(11) . ?
O11A N11A 1.241(12) . ?
O12A N11A 1.192(12) . ?
O13 H13A 0.9830 . ?
O13 H13A 0.9830 . ?
O13 H13B 1.0513 . ?
O13A H13C 0.8464 . ?
O13A H13D 0.8615 . ?
O14 H14A 0.8433 . ?
O14 H14A 0.8433 7_646 ?
O15 H15 0.88(2) . ?
O15 H15 0.88(2) 7_556 ?
O16 H16D 0.8206 . ?
O16 H16D 0.8206 8_666 ?
O16 H16E 0.8306 . ?
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 0.84 2.12 2.882(4) 150.7 . yes
O16 H16E O14 0.83 1.93 2.759 180.0 2_545 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 -34.8(7) . . . . ?
Yb1 O1 C1 C6 145.9(4) . . . . ?
Yb1 O2 C10 C11 -45.4(7) . . . . ?
Yb1 O2 C10 C15 134.3(4) . . . . ?
Yb1 O3 C19 C20 -12.4(7) . . . . ?
Yb1 O3 C19 C24 168.5(3) . . . . ?
Yb1 O4 N9 O5 -2.7(6) . . . . ?
Yb1 O4 N9 O6 -142.2(8) . . . . ?
Yb1 O5 N9 O4 4.5(10) . . . . ?
Yb1 O5 N9 O6 140.0(6) . . . . ?
Yb1 N1 C8 C2 13.2(8) . . . . ?
Yb1 N1 C28 C29 56.4(5) . . . . ?
Yb1 N3 C17 C11 12.3(9) . . . . ?
Yb1 N3 C30 C31 65.1(6) . . . . ?
Yb1 N5 C26 C20 -20.3(9) . . . . ?
Yb1 N5 C32 C33 -9.7(9) . . . . ?
Yb1 N7 C29 C28 35.9(5) . . . . ?
Yb1 N7 C31 C30 19.1(7) . . . . ?
Yb1 N7 C33 C32 -54.4(5) . . . . ?
Yb2A O1 C1 C2 136.7(4) . . . . ?
Yb2A O1 C1 C6 -42.5(7) . . . . ?
Yb2A O2 C10 C11 145.5(4) . . . . ?
Yb2A O2 C10 C15 -34.7(7) . . . . ?
Yb2A O3 C19 C20 171.3(4) . . . . ?
Yb2A O3 C19 C24 -7.8(7) . . . . ?
Yb2A O7 N10 O8 6.3(5) . . . . ?
Yb2A O7 N10 O9 -172.6(6) . . . . ?
Yb2A O8 N10 O7 -7.9(6) . . . . ?
Yb2A O8 N10 O9 171.1(5) . . . . ?
Yb2A N2 C9 C6 11.0(8) . . . . ?
Yb2A N2 C34 C35 64.2(5) . . . . ?
Yb2A N4 C18 C15 11.2(9) . . . . ?
Yb2A N4 C36 C37 55.2(6) . . . . ?
Yb2A N6 C27 C24 -13.2(8) . . . . ?
Yb2A N6 C38 C39 -8.0(6) . . . . ?
Yb2A N8 C35 C34 17.7(6) . . . . ?
Yb2A N8 C37 C36 37.0(6) . . . . ?
Yb2A N8 C39 C38 -54.8(5) . . . . ?
Y1A O1 C1 C2 -34.8(7) . . . . ?
Y1A O1 C1 C6 145.9(4) . . . . ?
Y1A O2 C10 C11 -45.4(7) . . . . ?
Y1A O2 C10 C15 134.3(4) . . . . ?
Y1A O3 C19 C20 -12.4(7) . . . . ?
Y1A O3 C19 C24 168.5(3) . . . . ?
Y1A O5 N9 O4A -77.7(10) . . . . ?
Y1A N1 C8 C2 13.2(8) . . . . ?
Y1A N1 C28 C29 56.4(5) . . . . ?
Y1A N3 C17 C11 12.3(9) . . . . ?
Y1A N3 C30 C31 65.1(6) . . . . ?
Y1A N5 C26 C20 -20.3(9) . . . . ?
Y1A N5 C32 C33 -9.7(9) . . . . ?
Y1A N7 C29 C28 35.9(5) . . . . ?
Y1A N7 C31 C30 19.1(7) . . . . ?
Y1A N7 C33 C32 -54.4(5) . . . . ?
Y2 O1 C1 C2 136.7(4) . . . . ?
Y2 O1 C1 C6 -42.5(7) . . . . ?
Y2 O2 C10 C11 145.5(4) . . . . ?
Y2 O2 C10 C15 -34.7(7) . . . . ?
Y2 O3 C19 C20 171.3(4) . . . . ?
Y2 O3 C19 C24 -7.8(7) . . . . ?
Y2 O7 N10 O8 6.3(5) . . . . ?
Y2 O7 N10 O9 -172.6(6) . . . . ?
Y2 O8 N10 O7 -7.9(6) . . . . ?
Y2 O8 N10 O9 171.1(5) . . . . ?
Y2 N2 C9 C6 11.0(8) . . . . ?
Y2 N2 C34 C35 64.2(5) . . . . ?
Y2 N4 C18 C15 11.2(9) . . . . ?
Y2 N4 C36 C37 55.2(6) . . . . ?
Y2 N6 C27 C24 -13.2(8) . . . . ?
Y2 N6 C38 C39 -8.0(6) . . . . ?
Y2 N8 C35 C34 17.7(6) . . . . ?
Y2 N8 C37 C36 37.0(6) . . . . ?
Y2 N8 C39 C38 -54.8(5) . . . . ?
O1 C1 C2 C3 175.5(5) . . . . ?
O1 C1 C2 C8 -2.6(8) . . . . ?
O1 C1 C6 C5 -173.8(5) . . . . ?
O1 C1 C6 C9 5.0(8) . . . . ?
O2 C10 C11 C12 -176.4(5) . . . . ?
O2 C10 C11 C17 6.0(8) . . . . ?
O2 C10 C15 C14 176.7(5) . . . . ?
O2 C10 C15 C18 -1.2(8) . . . . ?
O3 C19 C20 C21 -176.5(5) . . . . ?
O3 C19 C20 C26 7.7(8) . . . . ?
O3 C19 C24 C23 179.4(5) . . . . ?
O3 C19 C24 C27 3.8(8) . . . . ?
N1 C28 C29 N7 -60.4(5) . . . . ?
N2 C34 C35 N8 -51.7(7) . . . . ?
N3 C30 C31 N7 -53.1(8) . . . . ?
N4 C36 C37 N8 -61.2(6) . . . . ?
N5 C32 C33 N7 45.0(9) . . . . ?
N6 C38 C39 N8 44.1(6) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C1 C2 C8 N1 12.8(9) . . . . ?
C1 C6 C9 N2 8.5(9) . . . . ?
C2 C1 C6 C5 7.0(7) . . . . ?
C2 C1 C6 C9 -174.3(5) . . . . ?
C2 C3 C4 C5 3.6(8) . . . . ?
C2 C3 C4 C7 -177.5(6) . . . . ?
C3 C2 C8 N1 -165.4(5) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C4 C5 C6 C1 -3.5(8) . . . . ?
C4 C5 C6 C9 177.7(5) . . . . ?
C5 C6 C9 N2 -172.8(5) . . . . ?
C6 C1 C2 C3 -5.2(8) . . . . ?
C6 C1 C2 C8 176.6(5) . . . . ?
C7 C4 C5 C6 179.4(6) . . . . ?
C8 N1 C28 C29 -103.8(5) . . . . ?
C8 C2 C3 C4 178.2(5) . . . . ?
C9 N2 C34 C35 -100.6(5) . . . . ?
C10 C11 C12 C13 -2.2(9) . . . . ?
C10 C11 C17 N3 8.3(9) . . . . ?
C10 C15 C18 N4 12.4(10) . . . . ?
C11 C10 C15 C14 -3.5(8) . . . . ?
C11 C10 C15 C18 178.5(5) . . . . ?
C11 C12 C13 C14 0.1(9) . . . . ?
C11 C12 C13 C16 179.9(6) . . . . ?
C12 C11 C17 N3 -169.4(6) . . . . ?
C12 C13 C14 C15 0.2(9) . . . . ?
C13 C14 C15 C10 1.6(9) . . . . ?
C13 C14 C15 C18 179.7(5) . . . . ?
C14 C15 C18 N4 -165.7(6) . . . . ?
C15 C10 C11 C12 3.8(8) . . . . ?
C15 C10 C11 C17 -173.7(5) . . . . ?
C16 C13 C14 C15 -179.6(6) . . . . ?
C17 N3 C30 C31 -97.7(7) . . . . ?
C17 C11 C12 C13 175.5(6) . . . . ?
C18 N4 C36 C37 -106.3(6) . . . . ?
C19 C20 C21 C22 -3.4(8) . . . . ?
C19 C20 C26 N5 10.3(10) . . . . ?
C19 C24 C27 N6 7.8(9) . . . . ?
C20 C19 C24 C23 0.2(7) . . . . ?
C20 C19 C24 C27 -175.4(5) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C20 C21 C22 C25 178.9(6) . . . . ?
C21 C20 C26 N5 -165.8(6) . . . . ?
C21 C22 C23 C24 2.0(8) . . . . ?
C22 C23 C24 C19 -2.7(8) . . . . ?
C22 C23 C24 C27 173.6(5) . . . . ?
C23 C24 C27 N6 -168.1(5) . . . . ?
C24 C19 C20 C21 2.6(7) . . . . ?
C24 C19 C20 C26 -173.2(5) . . . . ?
C25 C22 C23 C24 -175.8(6) . . . . ?
C26 N5 C32 C33 158.1(6) . . . . ?
C26 C20 C21 C22 173.0(5) . . . . ?
C27 N6 C38 C39 166.6(5) . . . . ?
C28 N1 C8 C2 170.9(5) . . . . ?
C29 N7 C31 C30 140.7(6) . . . . ?
C29 N7 C33 C32 -172.7(5) . . . . ?
C30 N3 C17 C11 171.2(5) . . . . ?
C31 N7 C29 C28 -87.4(5) . . . . ?
C31 N7 C33 C32 67.4(6) . . . . ?
C32 N5 C26 C20 172.9(6) . . . . ?
C33 N7 C29 C28 151.7(4) . . . . ?
C33 N7 C31 C30 -98.6(6) . . . . ?
C34 N2 C9 C6 172.1(5) . . . . ?
C35 N8 C37 C36 -85.9(6) . . . . ?
C35 N8 C39 C38 66.4(6) . . . . ?
C36 N4 C18 C15 170.3(6) . . . . ?
C37 N8 C35 C34 138.4(5) . . . . ?
C37 N8 C39 C38 -171.4(4) . . . . ?
C38 N6 C27 C24 172.6(5) . . . . ?
C39 N8 C35 C34 -99.8(5) . . . . ?
C39 N8 C37 C36 152.0(5) . . . . ?
