#------------------------------------------------------------------------------
#$Date: 2021-04-16 04:01:04 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561835.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_1561835
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 Lu N10 O9 Yb, N O3, 2.5(H2 O)'
_chemical_formula_sum            'C39 H50 Lu N11 O14.5 Yb'
_chemical_formula_weight         1252.91
_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.cc2747k6
_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                   17.5896(7)
_cell_length_b                   17.5896(7)
_cell_length_c                   28.9543(19)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.270
_cell_measurement_theta_min      2.683
_cell_volume                     8958.3(8)
_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 0.997
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            115628
_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         27.480
_diffrn_reflns_theta_min         1.822
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.346
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.6572.
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    1.858
_exptl_crystal_description       needle
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.068
_refine_diff_density_max         2.028
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 4066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+25.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9589
_reflns_number_total             10256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4658_0m_a
_cod_original_cell_volume        8958.3(9)
_cod_original_formula_sum        'C39 H50 Lu N11 O14.50 Yb'
_cod_database_code               1561835
_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.
;
_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, Lu1A}
{Lu2, Yb2A}
3. Restrained distances
 O13A-H13C = O13A-H13D = O13-H13A = O13-H13B = O16-H16D = C4-C3 = O16-H16E =
 O14-H14A
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 H14A-H14A_$5
 1.35 with sigma of 0.04
 H16D-H16E = H13D-H13C = H13A-H13B
 1.35 with sigma of 0.04
 H15-H15_$1
 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, N9, O5, O6
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(Yb1) = Uanis(Lu1A)
Uanis(Lu2) = 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
 O5, N9, O6, O4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, N9, O6, O4
 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(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Sof(Lu1A)=Sof(Yb2A)=1-FVAR(2)
 Sof(Yb1)=Sof(Lu2)=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 D8V4658
_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
Yb1 Yb 0.14161(2) 0.61214(2) 0.39634(2) 0.01641(10) Uani 0.73(7) 1 d . . P A 1
Lu2 Lu 0.05412(2) 0.68485(2) 0.49308(2) 0.01753(10) Uani 0.73(7) 1 d . . P A 1
Lu1A Lu 0.14161(2) 0.61214(2) 0.39634(2) 0.01641(10) Uani 0.27(7) 1 d . . P A 2
Yb2A Yb 0.05412(2) 0.68485(2) 0.49308(2) 0.01753(10) Uani 0.27(7) 1 d . . P A 2
O1 O 0.1745(3) 0.6471(3) 0.46960(15) 0.0176(9) Uani 1 1 d . . . . .
O2 O 0.0840(3) 0.7229(3) 0.42056(16) 0.0209(10) Uani 1 1 d . . . . .
O3 O 0.0430(3) 0.5760(3) 0.44708(16) 0.0209(10) Uani 1 1 d . . . . .
O4 O 0.1818(9) 0.4614(17) 0.4529(6) 0.080(10) Uani 0.41(2) 1 d D . P B 1
O5 O 0.2425(3) 0.5338(3) 0.4148(2) 0.0347(13) Uani 1 1 d D . . . .
O6 O 0.3016(4) 0.4629(4) 0.4649(2) 0.0495(17) Uani 1 1 d D . . C 1
O7 O -0.0807(4) 0.6897(3) 0.43215(19) 0.0364(14) Uani 1 1 d D . . . .
O8 O -0.0391(3) 0.7792(3) 0.47725(17) 0.0262(11) Uani 1 1 d D . . . .
O9 O -0.1317(5) 0.8016(4) 0.4300(3) 0.060(2) Uani 1 1 d D . . . .
N10 N -0.0852(4) 0.7566(4) 0.4460(2) 0.0315(15) Uani 1 1 d D . . . .
N1 N 0.2508(3) 0.6895(3) 0.38490(19) 0.0189(12) Uani 1 1 d . . . . .
N2 N 0.1195(4) 0.6256(3) 0.55714(18) 0.0212(12) Uani 1 1 d . . . . .
N3 N 0.0713(3) 0.6659(5) 0.3326(2) 0.0302(16) Uani 1 1 d . . . . .
N4 N 0.1126(4) 0.8050(3) 0.5052(2) 0.0249(13) Uani 1 1 d . . . . .
N5 N 0.1067(4) 0.4898(4) 0.3648(2) 0.0320(16) Uani 1 1 d . . . . .
N6 N -0.0581(4) 0.6302(3) 0.5263(2) 0.0215(12) Uani 1 1 d . . . . .
N7 N 0.2046(3) 0.5865(4) 0.3157(2) 0.0246(13) Uani 1 1 d . . . . .
N8 N 0.0182(4) 0.7422(4) 0.5748(2) 0.0271(14) Uani 1 1 d . . . . .
N9 N 0.2494(4) 0.4746(5) 0.4390(3) 0.049(2) Uani 1 1 d D . . . .
C1 C 0.2430(4) 0.6520(4) 0.4877(2) 0.0200(14) Uani 1 1 d . . . . .
C2 C 0.3071(4) 0.6742(4) 0.4620(2) 0.0206(14) Uani 1 1 d . . . . .
C3 C 0.3793(4) 0.6723(4) 0.4838(2) 0.0251(16) Uani 1 1 d D . . . .
H3 H 0.422460 0.686783 0.466147 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3899(5) 0.6516(5) 0.5269(3) 0.0309(17) Uani 1 1 d D . . . .
C5 C 0.3265(5) 0.6344(4) 0.5541(2) 0.0247(15) Uani 1 1 d . . . . .
H5 H 0.333270 0.621528 0.585731 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2535(4) 0.6359(4) 0.5353(2) 0.0213(14) Uani 1 1 d . . . . .
C7 C 0.4695(5) 0.6485(6) 0.5478(3) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.489931 0.700193 0.550363 0.063 Uiso 1 1 calc R U . . .
H7B H 0.502702 0.617970 0.528010 0.063 Uiso 1 1 calc R U . . .
H7C H 0.466868 0.625467 0.578609 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3054(4) 0.6971(4) 0.4136(2) 0.0204(14) Uani 1 1 d . . . . .
H8 H 0.350252 0.720524 0.401997 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1909(5) 0.6195(4) 0.5661(2) 0.0244(15) Uani 1 1 d . . . . .
H9 H 0.203934 0.602470 0.596251 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0789(4) 0.7910(4) 0.4019(3) 0.0225(15) Uani 1 1 d . . . . .
C11 C 0.0612(4) 0.7994(5) 0.3545(3) 0.0317(18) Uani 1 1 d . . . . .
C12 C 0.0514(5) 0.8716(6) 0.3348(3) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.037048 0.875255 0.303277 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0621(5) 0.9380(6) 0.3601(4) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.0824(5) 0.9295(5) 0.4060(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.089902 0.974014 0.423993 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0925(4) 0.8578(4) 0.4275(3) 0.0276(16) Uani 1 1 d . . . . .
C16 C 0.0517(6) 1.0159(6) 0.3392(5) 0.075(5) Uani 1 1 d . . . . .
H16A H 0.010074 1.042241 0.355010 0.113 Uiso 1 1 calc R U . . .
H16B H 0.039560 1.010861 0.306321 0.113 Uiso 1 1 calc R U . . .
H16C H 0.098743 1.045178 0.342757 0.113 Uiso 1 1 calc R U . . .
C17 C 0.0538(4) 0.7351(6) 0.3242(3) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.033555 0.745144 0.294410 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1141(4) 0.8601(4) 0.4760(3) 0.0282(16) Uani 1 1 d . . . . .
H18 H 0.131224 0.907781 0.487367 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0054(4) 0.5171(4) 0.4477(2) 0.0164(13) Uani 1 1 d . . . . .
C20 C 0.0060(4) 0.4515(4) 0.4200(2) 0.0192(13) Uani 1 1 d . . . . .
C21 C -0.0430(4) 0.3889(4) 0.4233(3) 0.0241(15) Uani 1 1 d . . . . .
H21 H -0.032342 0.345249 0.405088 0.029 Uiso 1 1 calc R U . . .
C22 C -0.1062(4) 0.3877(4) 0.4516(3) 0.0269(16) Uani 1 1 d . . . . .
C23 C -0.1189(4) 0.4517(4) 0.4774(2) 0.0237(15) Uani 1 1 d . . . . .
H23 H -0.162694 0.452938 0.496591 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0704(4) 0.5162(4) 0.4772(2) 0.0168(13) Uani 1 1 d . . . . .
C25 C -0.1549(5) 0.3181(6) 0.4542(3) 0.043(2) Uani 1 1 d . . . . .
H25A H -0.127788 0.278160 0.471077 0.064 Uiso 1 1 calc R U . . .
H25B H -0.166411 0.300394 0.422890 0.064 Uiso 1 1 calc R U . . .
H25C H -0.202347 0.330286 0.470309 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0628(4) 0.4417(4) 0.3835(3) 0.0266(16) Uani 1 1 d . . . . .
H26 H 0.067456 0.391326 0.372064 0.032 Uiso 1 1 calc R U . . .
C27 C -0.0938(4) 0.5717(4) 0.5113(2) 0.0213(14) Uani 1 1 d . . . . .
H27 H -0.142595 0.563559 0.524381 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2674(4) 0.7073(4) 0.3364(2) 0.0234(15) Uani 1 1 d . . . . .
H28A H 0.314987 0.737107 0.333976 0.028 Uiso 1 1 calc R U . . .
H28B H 0.225456 0.737153 0.322636 0.028 Uiso 1 1 calc R U . . .
C29 C 0.2759(4) 0.6308(4) 0.3117(2) 0.0228(15) Uani 1 1 d . . . . .
H29A H 0.287837 0.639449 0.278713 0.027 Uiso 1 1 calc R U . . .
H29B H 0.318316 0.601762 0.325612 0.027 Uiso 1 1 calc R U . . .
C30 C 0.0687(5) 0.6141(7) 0.2923(3) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.036476 0.635509 0.267454 0.054 Uiso 1 1 calc R U . . .
H30B H 0.048547 0.563658 0.301189 0.054 Uiso 1 1 calc R U . . .
C31 C 0.1523(4) 0.6082(6) 0.2766(2) 0.034(2) Uani 1 1 d . . . . .
H31A H 0.156298 0.569626 0.251760 0.041 Uiso 1 1 calc R U . . .
H31B H 0.168643 0.657639 0.263641 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1498(5) 0.4591(6) 0.3249(3) 0.046(3) Uani 1 1 d . . . . .
H32A H 0.116639 0.459092 0.297319 0.055 Uiso 1 1 calc R U . . .
H32B H 0.164303 0.405799 0.331498 0.055 Uiso 1 1 calc R U . . .
C33 C 0.2213(4) 0.5051(5) 0.3146(3) 0.0332(19) Uani 1 1 d . . . . .
H33A H 0.260926 0.493135 0.337779 0.040 Uiso 1 1 calc R U . . .
H33B H 0.241124 0.490996 0.283758 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0696(5) 0.6148(5) 0.5978(2) 0.0307(17) Uani 1 1 d . . . . .
H34A H 0.096907 0.587228 0.622569 0.037 Uiso 1 1 calc R U . . .
H34B H 0.023716 0.585348 0.589241 0.037 Uiso 1 1 calc R U . . .
C35 C 0.0480(5) 0.6939(5) 0.6136(2) 0.0302(17) Uani 1 1 d . . . . .
H35A H 0.008703 0.690081 0.637995 0.036 Uiso 1 1 calc R U . . .
H35B H 0.093173 0.718927 0.627274 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1257(5) 0.8247(5) 0.5535(3) 0.0338(19) Uani 1 1 d . . . . .
H36A H 0.147173 0.876558 0.555941 0.041 Uiso 1 1 calc R U . . .
H36B H 0.161970 0.788495 0.567674 0.041 Uiso 1 1 calc R U . . .
C37 C 0.0493(5) 0.8207(5) 0.5782(3) 0.0340(19) Uani 1 1 d . . . . .
H37A H 0.055695 0.834855 0.611040 0.041 Uiso 1 1 calc R U . . .
H37B H 0.013350 0.857135 0.563879 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0988(5) 0.6668(4) 0.5658(3) 0.0303(18) Uani 1 1 d . . . . .
H38A H -0.094552 0.633986 0.593478 0.036 Uiso 1 1 calc R U . . .
H38B H -0.153363 0.672157 0.558137 0.036 Uiso 1 1 calc R U . . .
C39 C -0.0650(5) 0.7454(5) 0.5764(3) 0.0302(18) Uani 1 1 d . . . . .
H39A H -0.083659 0.782731 0.553460 0.036 Uiso 1 1 calc R U . . .
H39B H -0.081648 0.762201 0.607392 0.036 Uiso 1 1 calc R U . . .
O10 O 0.4520(9) 0.7062(10) 0.2940(6) 0.072(4) Uani 0.5 1 d D . P D 1
O11 O 0.4745(11) 0.7358(10) 0.3678(7) 0.096(7) Uani 0.5 1 d D . P D 1
O12 O 0.5019(14) 0.6274(11) 0.3416(7) 0.106(8) Uani 0.5 1 d D . P D 1
N11 N 0.4762(8) 0.6918(8) 0.3330(6) 0.051(4) Uani 0.5 1 d D . P D 1
O10A O 0.5779(12) 0.7193(10) 0.4497(5) 0.082(6) Uani 0.5 1 d D . P E 2
O11A O 0.4881(8) 0.7714(9) 0.4128(5) 0.062(4) Uani 0.5 1 d D . P E 2
O12A O 0.5592(12) 0.6920(10) 0.3767(5) 0.080(5) Uani 0.5 1 d D . P E 2
N11A N 0.5432(7) 0.7254(7) 0.4123(4) 0.028(3) Uani 0.5 1 d D . P E 2
O13 O 0.562200 0.735630 0.438850 0.092 Uani 0.5 1 d D . P F 1
H13A H 0.564530 0.705950 0.410150 0.110 Uiso 0.5 1 d D U P G 1
H13B H 0.597760 0.694010 0.453370 0.110 Uiso 0.5 1 d D U P H 1
O13A O 0.467980 0.697590 0.293840 0.043 Uani 0.5 1 d D . P I 2
H13C H 0.464270 0.652220 0.284420 0.051 Uiso 0.5 1 d D U P J 2
H13D H 0.478750 0.691110 0.322570 0.051 Uiso 0.5 1 d D U P K 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 . . .
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 . .
O15 O 0.1935(3) 0.8065(3) 0.250000 0.0362(19) Uani 1 2 d DS T P . .
O4A O 0.2240(10) 0.4075(7) 0.4226(7) 0.084(7) Uani 0.59(2) 1 d D . P B 2
H15 H 0.200(3) 0.854(2) 0.252(15) 0.32(17) Uiso 1 1 d D . . . .
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'
Lu Lu -0.4720 5.8584 '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 0.00 1.00 0.2090
0.00 0.00 -1.00 0.2390
1.00 1.00 0.00 0.0120
-1.00 -1.00 0.00 0.0400
-1.00 1.00 0.00 0.0200
1.00 -1.00 0.00 0.0340
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 Lu2 42.02(12) . . ?
O1 Yb1 O2 66.48(17) . . ?
O1 Yb1 O3 71.36(16) . . ?
O1 Yb1 O5 75.62(19) . . ?
O1 Yb1 N1 76.74(17) . . ?
O1 Yb1 N3 137.2(2) . . ?
O1 Yb1 N5 130.9(2) . . ?
O1 Yb1 N7 140.01(17) . . ?
O2 Yb1 Lu2 40.70(12) . . ?
O2 Yb1 O3 73.46(17) . . ?
O2 Yb1 O5 140.53(19) . . ?
O2 Yb1 N1 85.07(19) . . ?
O2 Yb1 N3 71.1(2) . . ?
O2 Yb1 N5 139.1(2) . . ?
O2 Yb1 N7 126.99(19) . . ?
O3 Yb1 Lu2 42.70(11) . . ?
O3 Yb1 N1 146.59(17) . . ?
O3 Yb1 N3 101.81(19) . . ?
O3 Yb1 N5 78.96(19) . . ?
O3 Yb1 N7 144.90(18) . . ?
O5 Yb1 Lu2 112.17(15) . . ?
O5 Yb1 O3 105.1(2) . . ?
O5 Yb1 N1 75.7(2) . . ?
O5 Yb1 N3 143.5(2) . . ?
O5 Yb1 N5 75.6(2) . . ?
O5 Yb1 N7 77.2(2) . . ?
N1 Yb1 Lu2 105.19(14) . . ?
N1 Yb1 N3 94.8(2) . . ?
N1 Yb1 N5 131.5(2) . . ?
N1 Yb1 N7 68.46(19) . . ?
N3 Yb1 Lu2 104.30(15) . . ?
N3 Yb1 N5 86.0(3) . . ?
N3 Yb1 N7 66.7(2) . . ?
N5 Yb1 Lu2 121.64(15) . . ?
N5 Yb1 N7 67.6(2) . . ?
N7 Yb1 Lu2 167.64(15) . . ?
O1 Lu2 Yb1 41.19(11) . . ?
O1 Lu2 O3 71.05(16) . . ?
O1 Lu2 O8 140.58(17) . . ?
O1 Lu2 N2 70.59(18) . . ?
O1 Lu2 N4 84.43(19) . . ?
O1 Lu2 N6 138.95(18) . . ?
O1 Lu2 N8 126.06(18) . . ?
O2 Lu2 Yb1 41.56(13) . . ?
O2 Lu2 O1 66.49(17) . . ?
O2 Lu2 O3 74.53(17) . . ?
O2 Lu2 O8 77.02(17) . . ?
O2 Lu2 N2 136.70(19) . . ?
O2 Lu2 N4 76.9(2) . . ?
O2 Lu2 N6 132.9(2) . . ?
O2 Lu2 N8 140.42(19) . . ?
O3 Lu2 Yb1 43.13(11) . . ?
O3 Lu2 O8 113.82(18) . . ?
O3 Lu2 N2 97.08(18) . . ?
O3 Lu2 N4 147.96(18) . . ?
O3 Lu2 N6 80.29(18) . . ?
O3 Lu2 N8 143.15(18) . . ?
O8 Lu2 Yb1 114.25(12) . . ?
O8 Lu2 N2 140.95(17) . . ?
O8 Lu2 N6 77.82(19) . . ?
O8 Lu2 N8 75.02(18) . . ?
N2 Lu2 Yb1 104.56(13) . . ?
N2 Lu2 N8 65.98(19) . . ?
N4 Lu2 Yb1 104.90(14) . . ?
N4 Lu2 O8 72.9(2) . . ?
N4 Lu2 N2 93.7(2) . . ?
N4 Lu2 N6 130.8(2) . . ?
N4 Lu2 N8 68.4(2) . . ?
N6 Lu2 Yb1 123.04(14) . . ?
N6 Lu2 N2 84.9(2) . . ?
N6 Lu2 N8 66.3(2) . . ?
N8 Lu2 Yb1 167.19(15) . . ?
O1 Lu1A Yb2A 42.02(12) . . ?
O1 Lu1A O2 66.48(17) . . ?
O1 Lu1A O3 71.36(16) . . ?
O1 Lu1A O5 75.62(19) . . ?
O1 Lu1A N1 76.74(17) . . ?
O1 Lu1A N3 137.2(2) . . ?
O1 Lu1A N5 130.9(2) . . ?
O1 Lu1A N7 140.01(17) . . ?
O2 Lu1A Yb2A 40.70(12) . . ?
O2 Lu1A O3 73.46(17) . . ?
O2 Lu1A O5 140.53(19) . . ?
O2 Lu1A N1 85.07(19) . . ?
O2 Lu1A N3 71.1(2) . . ?
O2 Lu1A N5 139.1(2) . . ?
O2 Lu1A N7 126.99(19) . . ?
O3 Lu1A Yb2A 42.70(11) . . ?
O3 Lu1A N1 146.59(17) . . ?
O3 Lu1A N3 101.81(19) . . ?
O3 Lu1A N5 78.96(19) . . ?
O3 Lu1A N7 144.90(18) . . ?
O5 Lu1A Yb2A 112.17(15) . . ?
O5 Lu1A O3 105.1(2) . . ?
O5 Lu1A N1 75.7(2) . . ?
O5 Lu1A N3 143.5(2) . . ?
O5 Lu1A N5 75.6(2) . . ?
O5 Lu1A N7 77.2(2) . . ?
N1 Lu1A Yb2A 105.19(14) . . ?
N1 Lu1A N3 94.8(2) . . ?
N1 Lu1A N5 131.5(2) . . ?
N1 Lu1A N7 68.46(19) . . ?
N3 Lu1A Yb2A 104.30(15) . . ?
N3 Lu1A N5 86.0(3) . . ?
N3 Lu1A N7 66.7(2) . . ?
N5 Lu1A Yb2A 121.64(15) . . ?
N5 Lu1A N7 67.6(2) . . ?
N7 Lu1A Yb2A 167.64(15) . . ?
O1 Yb2A Lu1A 41.19(11) . . ?
O1 Yb2A O3 71.05(16) . . ?
O1 Yb2A O7 124.40(15) . . ?
O1 Yb2A O8 140.58(17) . . ?
O1 Yb2A N10 135.62(17) . . ?
O1 Yb2A N2 70.59(18) . . ?
O1 Yb2A N4 84.43(19) . . ?
O1 Yb2A N6 138.95(18) . . ?
O1 Yb2A N8 126.06(18) . . ?
O2 Yb2A Lu1A 41.56(13) . . ?
O2 Yb2A O1 66.49(17) . . ?
O2 Yb2A O3 74.53(17) . . ?
O2 Yb2A O7 67.95(17) . . ?
O2 Yb2A O8 77.02(17) . . ?
O2 Yb2A N10 69.70(18) . . ?
O2 Yb2A N2 136.70(19) . . ?
O2 Yb2A N4 76.9(2) . . ?
O2 Yb2A N6 132.9(2) . . ?
O2 Yb2A N8 140.42(19) . . ?
O3 Yb2A Lu1A 43.13(11) . . ?
O3 Yb2A O7 67.48(16) . . ?
O3 Yb2A O8 113.82(18) . . ?
O3 Yb2A N10 90.99(18) . . ?
O3 Yb2A N2 97.08(18) . . ?
O3 Yb2A N4 147.96(18) . . ?
O3 Yb2A N6 80.29(18) . . ?
O3 Yb2A N8 143.15(18) . . ?
O7 Yb2A Lu1A 83.31(11) . . ?
O7 Yb2A N10 23.75(15) . . ?
O8 Yb2A Lu1A 114.25(12) . . ?
O8 Yb2A O7 46.52(16) . . ?
O8 Yb2A N10 22.84(17) . . ?
O8 Yb2A N2 140.95(17) . . ?
O8 Yb2A N6 77.82(19) . . ?
O8 Yb2A N8 75.02(18) . . ?
N10 Yb2A Lu1A 98.52(12) . . ?
N2 Yb2A Lu1A 104.56(13) . . ?
N2 Yb2A O7 148.34(19) . . ?
N2 Yb2A N10 153.59(19) . . ?
N2 Yb2A N8 65.98(19) . . ?
N4 Yb2A Lu1A 104.90(14) . . ?
N4 Yb2A O7 114.19(19) . . ?
N4 Yb2A O8 72.9(2) . . ?
N4 Yb2A N10 92.6(2) . . ?
N4 Yb2A N2 93.7(2) . . ?
N4 Yb2A N6 130.8(2) . . ?
N4 Yb2A N8 68.4(2) . . ?
N6 Yb2A Lu1A 123.04(14) . . ?
N6 Yb2A O7 65.80(18) . . ?
N6 Yb2A N10 71.7(2) . . ?
N6 Yb2A N2 84.9(2) . . ?
N6 Yb2A N8 66.3(2) . . ?
N8 Yb2A Lu1A 167.19(15) . . ?
N8 Yb2A O7 109.31(18) . . ?
N8 Yb2A N10 92.81(19) . . ?
Yb1 O1 Lu2 96.79(18) . . ?
Lu1A O1 Yb2A 96.79(18) . . ?
C1 O1 Yb1 128.2(4) . . ?
C1 O1 Lu2 134.4(4) . . ?
C1 O1 Lu1A 128.2(4) . . ?
C1 O1 Yb2A 134.4(4) . . ?
Lu2 O2 Yb1 97.74(18) . . ?
Yb2A O2 Lu1A 97.74(18) . . ?
C10 O2 Yb1 132.4(4) . . ?
C10 O2 Lu2 129.2(4) . . ?
C10 O2 Lu1A 132.4(4) . . ?
C10 O2 Yb2A 129.2(4) . . ?
Lu2 O3 Yb1 94.16(16) . . ?
Yb2A O3 Lu1A 94.16(16) . . ?
C19 O3 Yb1 133.1(4) . . ?
C19 O3 Lu2 132.6(4) . . ?
C19 O3 Lu1A 133.1(4) . . ?
C19 O3 Yb2A 132.6(4) . . ?
N9 O5 Yb1 134.1(5) . . ?
N9 O5 Lu1A 134.1(5) . . ?
N10 O7 Yb2A 83.5(4) . . ?
N10 O8 Lu2 110.9(4) . . ?
N10 O8 Yb2A 110.9(4) . . ?
O7 N10 Yb2A 72.8(4) . . ?
O7 N10 O8 118.8(6) . . ?
O8 N10 Yb2A 46.2(3) . . ?
O9 N10 Yb2A 164.1(6) . . ?
O9 N10 O7 122.0(7) . . ?
O9 N10 O8 119.2(7) . . ?
C8 N1 Yb1 125.3(5) . . ?
C8 N1 Lu1A 125.3(5) . . ?
C8 N1 C28 116.6(6) . . ?
C28 N1 Yb1 114.6(4) . . ?
C28 N1 Lu1A 114.6(4) . . ?
C9 N2 Lu2 130.9(5) . . ?
C9 N2 Yb2A 130.9(5) . . ?
C9 N2 C34 114.0(6) . . ?
C34 N2 Lu2 112.5(4) . . ?
C34 N2 Yb2A 112.5(4) . . ?
C17 N3 Yb1 130.0(6) . . ?
C17 N3 Lu1A 130.0(6) . . ?
C17 N3 C30 115.3(7) . . ?
C30 N3 Yb1 112.2(6) . . ?
C30 N3 Lu1A 112.2(6) . . ?
C18 N4 Lu2 125.5(5) . . ?
C18 N4 Yb2A 125.5(5) . . ?
C18 N4 C36 116.7(6) . . ?
C36 N4 Lu2 114.9(5) . . ?
C36 N4 Yb2A 114.9(5) . . ?
C26 N5 Yb1 126.0(5) . . ?
C26 N5 Lu1A 126.0(5) . . ?
C26 N5 C32 113.7(7) . . ?
C32 N5 Yb1 119.2(5) . . ?
C32 N5 Lu1A 119.2(5) . . ?
C27 N6 Lu2 126.1(5) . . ?
C27 N6 Yb2A 126.1(5) . . ?
C27 N6 C38 111.8(6) . . ?
C38 N6 Lu2 121.9(5) . . ?
C38 N6 Yb2A 121.9(5) . . ?
C29 N7 Yb1 109.7(4) . . ?
C29 N7 Lu1A 109.7(4) . . ?
C29 N7 C31 109.0(6) . . ?
C31 N7 Yb1 111.5(4) . . ?
C31 N7 Lu1A 111.5(4) . . ?
C33 N7 Yb1 105.8(4) . . ?
C33 N7 Lu1A 105.8(4) . . ?
C33 N7 C29 110.1(6) . . ?
C33 N7 C31 110.7(6) . . ?
C35 N8 Lu2 111.7(4) . . ?
C35 N8 Yb2A 111.7(4) . . ?
C37 N8 Lu2 108.9(4) . . ?
C37 N8 Yb2A 108.9(4) . . ?
C37 N8 C35 110.3(6) . . ?
C39 N8 Lu2 106.3(4) . . ?
C39 N8 Yb2A 106.3(4) . . ?
C39 N8 C35 110.3(6) . . ?
C39 N8 C37 109.3(6) . . ?
O5 N9 O4 103.6(13) . . ?
O5 N9 O4A 119.6(9) . . ?
O6 N9 O4 118.9(11) . . ?
O6 N9 O5 124.1(8) . . ?
O1 C1 C2 122.9(6) . . ?
O1 C1 C6 119.5(6) . . ?
C2 C1 C6 117.7(7) . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 C8 124.6(6) . . ?
C3 C2 C8 116.9(6) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.9(7) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 118.9(8) . . ?
C3 C4 C7 121.2(8) . . ?
C5 C4 C7 119.9(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(7) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C9 122.7(7) . . ?
C5 C6 C1 120.2(7) . . ?
C5 C6 C9 117.1(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 127.6(6) . . ?
N1 C8 H8 116.2 . . ?
C2 C8 H8 116.2 . . ?
N2 C9 C6 126.9(7) . . ?
N2 C9 H9 116.5 . . ?
C6 C9 H9 116.5 . . ?
O2 C10 C11 120.5(7) . . ?
O2 C10 C15 122.1(7) . . ?
C15 C10 C11 117.4(7) . . ?
C10 C11 C17 121.9(7) . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 C17 117.1(8) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.1(9) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C16 122.4(11) . . ?
C14 C13 C12 116.7(8) . . ?
C14 C13 C16 120.9(12) . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(10) . . ?
C15 C14 H14 118.3 . . ?
C10 C15 C14 119.3(8) . . ?
C10 C15 C18 125.0(7) . . ?
C14 C15 C18 115.6(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 127.7(7) . . ?
N3 C17 H17 116.2 . . ?
C11 C17 H17 116.2 . . ?
N4 C18 C15 127.5(7) . . ?
N4 C18 H18 116.3 . . ?
C15 C18 H18 116.3 . . ?
O3 C19 C20 122.0(6) . . ?
O3 C19 C24 121.8(6) . . ?
C20 C19 C24 116.3(6) . . ?
C19 C20 C26 126.9(6) . . ?
C21 C20 C19 120.8(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 120.2(7) . . ?
C23 C22 C21 116.3(7) . . ?
C23 C22 C25 123.5(7) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(7) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C27 128.9(6) . . ?
C23 C24 C19 119.6(6) . . ?
C23 C24 C27 111.4(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 130.2(7) . . ?
N5 C26 H26 114.9 . . ?
C20 C26 H26 114.9 . . ?
N6 C27 C24 129.3(6) . . ?
N6 C27 H27 115.3 . . ?
C24 C27 H27 115.3 . . ?
N1 C28 H28A 110.5 . . ?
N1 C28 H28B 110.5 . . ?
N1 C28 C29 106.2(6) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
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 H30A 110.9 . . ?
N3 C30 H30B 110.9 . . ?
N3 C30 C31 104.2(6) . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
N7 C31 C30 112.2(6) . . ?
N7 C31 H31A 109.2 . . ?
N7 C31 H31B 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N5 C32 H32A 109.1 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 C33 112.4(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
N7 C33 C32 110.5(7) . . ?
N7 C33 H33A 109.6 . . ?
N7 C33 H33B 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
N2 C34 H34A 110.6 . . ?
N2 C34 H34B 110.6 . . ?
N2 C34 C35 105.7(6) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
N8 C35 C34 112.4(6) . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
N4 C36 H36A 110.2 . . ?
N4 C36 H36B 110.2 . . ?
N4 C36 C37 107.4(7) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
N8 C37 C36 109.6(6) . . ?
N8 C37 H37A 109.7 . . ?
N8 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
N6 C38 C39 110.8(6) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N8 C39 C38 110.3(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 126.3(18) . . ?
O10 N11 O12 119.8(18) . . ?
O12 N11 O11 113.8(19) . . ?
O10A N11A O11A 114.8(15) . . ?
O12A N11A O10A 125.5(17) . . ?
O12A N11A O11A 119.7(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_466 ?
H16D O16 H16D 140.5 . 7_466 ?
H16D O16 H16E 109.8 . . ?
H16E O16 H16D 109.8 . 7_466 ?
H15 O15 H15 105(8) . 8_665 ?
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 Lu2 3.4424(4) . ?
Yb1 O1 2.283(4) . ?
Yb1 O2 2.305(5) . ?
Yb1 O3 2.360(5) . ?
Yb1 O5 2.309(6) . ?
Yb1 N1 2.376(6) . ?
Yb1 N3 2.414(6) . ?
Yb1 N5 2.417(6) . ?
Yb1 N7 2.625(6) . ?
Lu2 O1 2.321(5) . ?
Lu2 O2 2.266(5) . ?
Lu2 O3 2.341(5) . ?
Lu2 O8 2.378(5) . ?
Lu2 N2 2.418(6) . ?
Lu2 N4 2.377(6) . ?
Lu2 N6 2.397(6) . ?
Lu2 N8 2.649(6) . ?
Lu1A Yb2A 3.4424(4) . ?
Lu1A O1 2.283(4) . ?
Lu1A O2 2.305(5) . ?
Lu1A O3 2.360(5) . ?
Lu1A O5 2.309(6) . ?
Lu1A N1 2.376(6) . ?
Lu1A N3 2.414(6) . ?
Lu1A N5 2.417(6) . ?
Lu1A N7 2.625(6) . ?
Yb2A O1 2.321(5) . ?
Yb2A O2 2.266(5) . ?
Yb2A O3 2.341(5) . ?
Yb2A O7 2.956(7) . ?
Yb2A O8 2.378(5) . ?
Yb2A N10 3.075(7) . ?
Yb2A N2 2.418(6) . ?
Yb2A N4 2.377(6) . ?
Yb2A N6 2.397(6) . ?
Yb2A N8 2.649(6) . ?
O1 C1 1.316(9) . ?
O2 C10 1.318(9) . ?
O3 C19 1.341(8) . ?
O4 N9 1.276(14) . ?
O5 N9 1.261(9) . ?
O6 N9 1.203(9) . ?
O7 N10 1.247(8) . ?
O8 N10 1.278(8) . ?
O9 N10 1.229(8) . ?
N1 C8 1.277(9) . ?
N1 C28 1.468(9) . ?
N2 C9 1.288(10) . ?
N2 C34 1.480(8) . ?
N3 C17 1.279(12) . ?
N3 C30 1.482(10) . ?
N4 C18 1.287(10) . ?
N4 C36 1.459(10) . ?
N5 C26 1.267(10) . ?
N5 C32 1.483(10) . ?
N6 C27 1.281(9) . ?
N6 C38 1.495(9) . ?
N7 C29 1.479(9) . ?
N7 C31 1.508(10) . ?
N7 C33 1.463(11) . ?
N8 C35 1.504(10) . ?
N8 C37 1.488(10) . ?
N8 C39 1.464(10) . ?
N9 O4A 1.349(13) . ?
C1 C2 1.407(10) . ?
C1 C6 1.420(9) . ?
C2 C3 1.417(10) . ?
C2 C8 1.458(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.314(10) . ?
C4 C5 1.399(11) . ?
C4 C7 1.527(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(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 1.417(11) . ?
C10 C15 1.410(11) . ?
C11 C12 1.401(12) . ?
C11 C17 1.436(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(17) . ?
C13 C14 1.384(15) . ?
C13 C16 1.509(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.417(10) . ?
C15 C18 1.454(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.420(10) . ?
C19 C24 1.426(9) . ?
C20 C21 1.402(10) . ?
C20 C26 1.463(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(10) . ?
C22 C23 1.368(11) . ?
C22 C25 1.496(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.420(10) . ?
C24 C27 1.448(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 1.532(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.543(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.536(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 N11 1.233(15) . ?
O11 N11 1.271(16) . ?
O12 N11 1.244(16) . ?
O10A N11A 1.247(13) . ?
O11A N11A 1.264(14) . ?
O12A N11A 1.219(13) . ?
O13 H13A 0.9822 . ?
O13 H13A 0.9822 . ?
O13 H13B 1.0507 . ?
O13A H13C 0.8459 . ?
O13A H13D 0.8607 . ?
O14 H14A 0.8428 . ?
O14 H14A 0.8428 7_466 ?
O16 H16D 0.8200 . ?
O16 H16D 0.8200 7_466 ?
O16 H16E 0.8301 . ?
O15 H15 0.85(3) 8_665 ?
O15 H15 0.85(3) . ?
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
C30 H30A O4 0.99 2.04 2.898(18) 143.8 2_554 yes
O13A H13C O16 0.85 2.06 2.899 169.4 2_654 yes
O13A H13D O12A 0.86 2.11 2.888(19) 149.7 . yes
O14 H14A O8 0.84 2.16 2.924(5) 150.5 . yes
O16 H16D O13A 0.82 2.17 2.899 147.8 4_465 yes
O16 H16E O14 0.83 1.93 2.758 180.0 . 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 33.7(9) . . . . ?
Yb1 O1 C1 C6 -147.5(5) . . . . ?
Yb1 O2 C10 C11 44.7(9) . . . . ?
Yb1 O2 C10 C15 -133.6(6) . . . . ?
Yb1 O3 C19 C20 14.5(10) . . . . ?
Yb1 O3 C19 C24 -166.8(4) . . . . ?
Yb1 O5 N9 O4 1.9(15) . . . . ?
Yb1 O5 N9 O6 -138.0(7) . . . . ?
Yb1 N1 C8 C2 -13.4(10) . . . . ?
Yb1 N1 C28 C29 -57.0(6) . . . . ?
Yb1 N3 C17 C11 -10.8(12) . . . . ?
Yb1 N3 C30 C31 -64.8(9) . . . . ?
Yb1 N5 C26 C20 19.2(13) . . . . ?
Yb1 N5 C32 C33 10.2(12) . . . . ?
Yb1 N7 C29 C28 -35.1(7) . . . . ?
Yb1 N7 C31 C30 -18.8(9) . . . . ?
Yb1 N7 C33 C32 54.2(7) . . . . ?
Lu2 O1 C1 C2 -135.5(6) . . . . ?
Lu2 O1 C1 C6 43.3(9) . . . . ?
Lu2 O2 C10 C11 -146.7(5) . . . . ?
Lu2 O2 C10 C15 35.0(9) . . . . ?
Lu2 O3 C19 C20 -170.8(5) . . . . ?
Lu2 O3 C19 C24 7.9(9) . . . . ?
Lu2 O8 N10 O7 6.9(8) . . . . ?
Lu2 O8 N10 O9 -171.9(7) . . . . ?
Lu2 N2 C9 C6 -11.8(11) . . . . ?
Lu2 N2 C34 C35 -64.2(7) . . . . ?
Lu2 N4 C18 C15 -11.0(12) . . . . ?
Lu2 N4 C36 C37 -56.4(8) . . . . ?
Lu2 N6 C27 C24 12.3(11) . . . . ?
Lu2 N6 C38 C39 7.3(9) . . . . ?
Lu2 N8 C35 C34 -17.2(8) . . . . ?
Lu2 N8 C37 C36 -36.0(8) . . . . ?
Lu2 N8 C39 C38 54.2(7) . . . . ?
Lu1A O1 C1 C2 33.7(9) . . . . ?
Lu1A O1 C1 C6 -147.5(5) . . . . ?
Lu1A O2 C10 C11 44.7(9) . . . . ?
Lu1A O2 C10 C15 -133.6(6) . . . . ?
Lu1A O3 C19 C20 14.5(10) . . . . ?
Lu1A O3 C19 C24 -166.8(4) . . . . ?
Lu1A O5 N9 O4A 75.4(14) . . . . ?
Lu1A N1 C8 C2 -13.4(10) . . . . ?
Lu1A N1 C28 C29 -57.0(6) . . . . ?
Lu1A N3 C17 C11 -10.8(12) . . . . ?
Lu1A N3 C30 C31 -64.8(9) . . . . ?
Lu1A N5 C26 C20 19.2(13) . . . . ?
Lu1A N5 C32 C33 10.2(12) . . . . ?
Lu1A N7 C29 C28 -35.1(7) . . . . ?
Lu1A N7 C31 C30 -18.8(9) . . . . ?
Lu1A N7 C33 C32 54.2(7) . . . . ?
Yb2A O1 C1 C2 -135.5(6) . . . . ?
Yb2A O1 C1 C6 43.3(9) . . . . ?
Yb2A O2 C10 C11 -146.7(5) . . . . ?
Yb2A O2 C10 C15 35.0(9) . . . . ?
Yb2A O3 C19 C20 -170.8(5) . . . . ?
Yb2A O3 C19 C24 7.9(9) . . . . ?
Yb2A O7 N10 O8 -5.2(6) . . . . ?
Yb2A O7 N10 O9 173.5(8) . . . . ?
Yb2A O8 N10 O7 6.9(8) . . . . ?
Yb2A O8 N10 O9 -171.9(7) . . . . ?
Yb2A N2 C9 C6 -11.8(11) . . . . ?
Yb2A N2 C34 C35 -64.2(7) . . . . ?
Yb2A N4 C18 C15 -11.0(12) . . . . ?
Yb2A N4 C36 C37 -56.4(8) . . . . ?
Yb2A N6 C27 C24 12.3(11) . . . . ?
Yb2A N6 C38 C39 7.3(9) . . . . ?
Yb2A N8 C35 C34 -17.2(8) . . . . ?
Yb2A N8 C37 C36 -36.0(8) . . . . ?
Yb2A N8 C39 C38 54.2(7) . . . . ?
O1 C1 C2 C3 -175.4(7) . . . . ?
O1 C1 C2 C8 2.6(11) . . . . ?
O1 C1 C6 C5 174.4(7) . . . . ?
O1 C1 C6 C9 -4.7(11) . . . . ?
O2 C10 C11 C12 176.4(7) . . . . ?
O2 C10 C11 C17 -4.7(11) . . . . ?
O2 C10 C15 C14 -176.9(7) . . . . ?
O2 C10 C15 C18 0.8(11) . . . . ?
O3 C19 C20 C21 176.3(6) . . . . ?
O3 C19 C20 C26 -8.7(11) . . . . ?
O3 C19 C24 C23 -178.5(6) . . . . ?
O3 C19 C24 C27 -3.4(11) . . . . ?
N1 C28 C29 N7 60.0(7) . . . . ?
N2 C34 C35 N8 50.7(9) . . . . ?
N3 C30 C31 N7 52.4(11) . . . . ?
N4 C36 C37 N8 60.6(9) . . . . ?
N5 C32 C33 N7 -45.3(11) . . . . ?
N6 C38 C39 N8 -43.1(9) . . . . ?
C1 C2 C3 C4 -0.7(12) . . . . ?
C1 C2 C8 N1 -12.4(12) . . . . ?
C1 C6 C9 N2 -8.6(12) . . . . ?
C2 C1 C6 C5 -6.8(10) . . . . ?
C2 C1 C6 C9 174.1(7) . . . . ?
C2 C3 C4 C5 -3.7(12) . . . . ?
C2 C3 C4 C7 178.1(8) . . . . ?
C3 C2 C8 N1 165.7(7) . . . . ?
C3 C4 C5 C6 2.7(12) . . . . ?
C4 C5 C6 C1 2.5(11) . . . . ?
C4 C5 C6 C9 -178.3(7) . . . . ?
C5 C6 C9 N2 172.3(7) . . . . ?
C6 C1 C2 C3 5.8(10) . . . . ?
C6 C1 C2 C8 -176.1(7) . . . . ?
C7 C4 C5 C6 -179.1(8) . . . . ?
C8 N1 C28 C29 103.4(7) . . . . ?
C8 C2 C3 C4 -178.9(7) . . . . ?
C9 N2 C34 C35 99.7(7) . . . . ?
C10 C11 C12 C13 3.1(12) . . . . ?
C10 C11 C17 N3 -10.3(12) . . . . ?
C10 C15 C18 N4 -12.1(13) . . . . ?
C11 C10 C15 C14 4.7(10) . . . . ?
C11 C10 C15 C18 -177.6(7) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C11 C12 C13 C16 -180.0(8) . . . . ?
C12 C11 C17 N3 168.6(8) . . . . ?
C12 C13 C14 C15 0.1(12) . . . . ?
C13 C14 C15 C10 -2.3(12) . . . . ?
C13 C14 C15 C18 179.8(7) . . . . ?
C14 C15 C18 N4 165.7(8) . . . . ?
C15 C10 C11 C12 -5.1(10) . . . . ?
C15 C10 C11 C17 173.7(7) . . . . ?
C16 C13 C14 C15 179.6(8) . . . . ?
C17 N3 C30 C31 98.7(9) . . . . ?
C17 C11 C12 C13 -175.7(8) . . . . ?
C18 N4 C36 C37 105.3(8) . . . . ?
C19 C20 C21 C22 2.6(11) . . . . ?
C19 C20 C26 N5 -9.7(13) . . . . ?
C19 C24 C27 N6 -7.9(12) . . . . ?
C20 C19 C24 C23 0.3(9) . . . . ?
C20 C19 C24 C27 175.4(6) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C20 C21 C22 C25 -178.5(8) . . . . ?
C21 C20 C26 N5 165.6(8) . . . . ?
C21 C22 C23 C24 -1.7(11) . . . . ?
C22 C23 C24 C19 1.9(11) . . . . ?
C22 C23 C24 C27 -174.1(7) . . . . ?
C23 C24 C27 N6 167.6(7) . . . . ?
C24 C19 C20 C21 -2.4(10) . . . . ?
C24 C19 C20 C26 172.6(7) . . . . ?
C25 C22 C23 C24 176.2(8) . . . . ?
C26 N5 C32 C33 -158.5(8) . . . . ?
C26 C20 C21 C22 -173.0(7) . . . . ?
C27 N6 C38 C39 -167.8(7) . . . . ?
C28 N1 C8 C2 -171.4(7) . . . . ?
C29 N7 C31 C30 -140.0(8) . . . . ?
C29 N7 C33 C32 172.6(7) . . . . ?
C30 N3 C17 C11 -170.8(7) . . . . ?
C31 N7 C29 C28 87.3(7) . . . . ?
C31 N7 C33 C32 -66.7(8) . . . . ?
C32 N5 C26 C20 -173.1(8) . . . . ?
C33 N7 C29 C28 -151.1(6) . . . . ?
C33 N7 C31 C30 98.7(8) . . . . ?
C34 N2 C9 C6 -172.0(7) . . . . ?
C35 N8 C37 C36 86.9(8) . . . . ?
C35 N8 C39 C38 -67.0(8) . . . . ?
C36 N4 C18 C15 -170.6(8) . . . . ?
C37 N8 C35 C34 -138.4(7) . . . . ?
C37 N8 C39 C38 171.7(6) . . . . ?
C38 N6 C27 C24 -172.8(7) . . . . ?
C39 N8 C35 C34 100.8(7) . . . . ?
C39 N8 C37 C36 -151.8(7) . . . . ?
