#------------------------------------------------------------------------------
#$Date: 2021-04-16 04:01:04 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561837.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_1561837
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 Y, N O3, 2.5(H2 O)'
_chemical_formula_sum            'C39 H50 Lu N11 O14.5 Y'
_chemical_formula_weight         1168.78
_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.cc2747l7
_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                   17.5884(5)
_cell_length_b                   17.5884(5)
_cell_length_c                   28.9743(13)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.253
_cell_measurement_theta_min      2.670
_cell_volume                     8963.3(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  0.0595
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            118479
_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         1.821
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1371 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.7710.
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    1.732
_exptl_crystal_description       needle
_exptl_crystal_F_000             4696
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 4030 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         10260
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0266
_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)+(0.0387P)²+7.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9586
_reflns_number_total             10260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4661_0m_a
_cod_original_cell_volume        8963.3(6)
_cod_original_formula_sum        'C39 H50 Lu N11 O14.50 Y'
_cod_database_code               1561837
_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   0.815
_shelx_estimated_absorpt_t_min   0.453
_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
{Lu1, Y1A}
{Y2, Lu2A}
3. Restrained distances
 O14-H14A = O16-H16E = O16-H16D = O13A-H13C = O13A-H13D = O13-H13A = O13-H13B
 0.84 with sigma of 0.02
 O15-H15
 0.84 with sigma of 0.02
 H16D-H16D_$1
 1.35 with sigma of 0.04
 H13B-H13A = H13C-H13D = H16E-H16D
 1.35 with sigma of 0.04
 H14A-H14A_$1
 1.35 with sigma of 0.04
 H15_$2-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
 N9-O4A \\sim N9-O4 \\sim N9-O5 \\sim N9-O6
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Lu1) = Uanis(Y1A)
Uanis(Y2) = Uanis(Lu2A)
5. 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
6. 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}
7. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 Sof(Lu2A)=Sof(Y1A)=1-FVAR(2)
 Sof(Lu1)=Sof(Y2)=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)
8.a Everything fixed:
 O13, H13A, H13B, O13A, H13C, H13D, O14, H14A, O16, H16D, H16E
8.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)
8.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)
8.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 D8V4661
_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
Lu1 Lu 0.14221(2) 0.61059(2) 0.39666(2) 0.01808(9) Uani 0.5064(15) 1 d . . P A
1
Lu2A Lu 0.05324(2) 0.68519(2) 0.49290(2) 0.01914(10) Uani 0.4936(15) 1 d . . P
A 2
Y1A Y 0.14221(2) 0.61059(2) 0.39666(2) 0.01808(9) Uani 0.4936(15) 1 d . . P A 2
Y2 Y 0.05324(2) 0.68519(2) 0.49290(2) 0.01914(10) Uani 0.5064(15) 1 d . . P A 1
O1 O 0.1749(2) 0.6482(2) 0.46949(11) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.0840(2) 0.7230(2) 0.42011(11) 0.0231(7) Uani 1 1 d . . . . .
O3 O 0.0419(2) 0.5752(2) 0.44683(12) 0.0236(7) Uani 1 1 d . . . . .
O4 O 0.1785(6) 0.4791(10) 0.4539(4) 0.074(6) Uani 0.450(15) 1 d D . P B 1
O4A O 0.2233(7) 0.4057(6) 0.4228(5) 0.090(6) Uani 0.550(15) 1 d D . P B 2
O5 O 0.2456(3) 0.5335(3) 0.41413(17) 0.0454(12) Uani 1 1 d D . . . .
O6 O 0.3000(3) 0.4601(3) 0.46391(18) 0.0563(14) Uani 1 1 d D . . C 1
O7 O -0.0774(3) 0.6898(2) 0.43347(14) 0.0406(11) Uani 1 1 d D . . . .
O8 O -0.0402(2) 0.7810(2) 0.47734(12) 0.0270(8) Uani 1 1 d D . . . .
O9 O -0.1312(3) 0.8001(3) 0.42832(19) 0.0605(15) Uani 1 1 d D . . . .
N10 N -0.0850(3) 0.7571(3) 0.44590(16) 0.0342(11) Uani 1 1 d D . . . .
O10 O 0.4524(8) 0.7064(8) 0.2931(5) 0.086(4) Uani 0.5 1 d D . P D 1
O11 O 0.4746(9) 0.7358(8) 0.3663(6) 0.113(6) Uani 0.5 1 d D . P D 1
O12 O 0.4975(12) 0.6259(9) 0.3409(6) 0.122(7) Uani 0.5 1 d D . P D 1
N11 N 0.4761(6) 0.6914(6) 0.3317(4) 0.052(3) Uani 0.5 1 d D . P D 1
O10A O 0.5753(10) 0.7170(8) 0.4501(4) 0.103(6) Uani 0.5 1 d D . P E 2
O11A O 0.4887(6) 0.7676(8) 0.4111(5) 0.079(4) Uani 0.5 1 d D . P E 2
O12A O 0.5650(11) 0.6902(8) 0.3787(5) 0.113(6) Uani 0.5 1 d D . P E 2
N11A N 0.5443(5) 0.7233(5) 0.4122(3) 0.0298(19) 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
N1 N 0.2517(2) 0.6887(2) 0.38469(13) 0.0208(8) Uani 1 1 d . . . . .
N2 N 0.1208(3) 0.6265(2) 0.55752(14) 0.0254(9) Uani 1 1 d . . . . .
N3 N 0.0713(3) 0.6651(3) 0.33252(15) 0.0330(12) Uani 1 1 d . . . . .
N4 N 0.1113(3) 0.8062(2) 0.50474(15) 0.0259(9) Uani 1 1 d . . . . .
N5 N 0.1060(3) 0.4888(3) 0.36474(17) 0.0341(11) Uani 1 1 d . . . . .
N6 N -0.0585(3) 0.6283(2) 0.52700(15) 0.0241(9) Uani 1 1 d . . . . .
N7 N 0.2040(2) 0.5849(3) 0.31566(15) 0.0271(10) Uani 1 1 d . . . . .
N8 N 0.0171(3) 0.7424(3) 0.57485(15) 0.0281(10) Uani 1 1 d . . . . .
N9 N 0.2490(4) 0.4755(5) 0.4386(2) 0.065(2) Uani 1 1 d D . . . .
C1 C 0.2431(3) 0.6528(3) 0.48781(16) 0.0213(10) Uani 1 1 d . . . . .
C2 C 0.3080(3) 0.6745(3) 0.46168(17) 0.0234(10) Uani 1 1 d . . . . .
C3 C 0.3794(3) 0.6735(3) 0.48243(18) 0.0265(11) Uani 1 1 d . . . . .
H3 H 0.422161 0.688577 0.464572 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3914(4) 0.6515(3) 0.52786(18) 0.0305(12) Uani 1 1 d . . . . .
C5 C 0.3279(3) 0.6345(3) 0.55388(18) 0.0286(12) Uani 1 1 d . . . . .
H5 H 0.334216 0.621120 0.585414 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2541(3) 0.6365(3) 0.53509(16) 0.0225(10) Uani 1 1 d . . . . .
C7 C 0.4702(4) 0.6487(5) 0.5478(2) 0.0452(17) Uani 1 1 d . . . . .
H7A H 0.490057 0.700479 0.551015 0.068 Uiso 1 1 calc R U . . .
H7B H 0.503444 0.619395 0.527310 0.068 Uiso 1 1 calc R U . . .
H7C H 0.468593 0.624281 0.578244 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3065(3) 0.6968(3) 0.41324(18) 0.0228(10) Uani 1 1 d . . . . .
H8 H 0.351330 0.719981 0.401565 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1920(3) 0.6203(3) 0.56625(17) 0.0255(11) Uani 1 1 d . . . . .
H9 H 0.205348 0.603358 0.596303 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0793(3) 0.7912(3) 0.40157(18) 0.0255(11) Uani 1 1 d . . . . .
C11 C 0.0611(3) 0.7990(4) 0.35390(19) 0.0335(13) Uani 1 1 d . . . . .
C12 C 0.0515(4) 0.8712(5) 0.3342(2) 0.0453(18) Uani 1 1 d . . . . .
H12 H 0.038123 0.874706 0.302499 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0609(4) 0.9372(4) 0.3590(3) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.0820(3) 0.9296(4) 0.4052(3) 0.0406(16) Uani 1 1 d . . . . .
H14 H 0.089977 0.974295 0.422964 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0918(3) 0.8588(3) 0.4266(2) 0.0305(12) Uani 1 1 d . . . . .
C16 C 0.0508(5) 1.0153(5) 0.3379(4) 0.074(3) Uani 1 1 d . . . . .
H16A H 0.017483 1.045888 0.357659 0.111 Uiso 1 1 calc R U . . .
H16B H 0.028022 1.010302 0.307230 0.111 Uiso 1 1 calc R U . . .
H16C H 0.100473 1.040211 0.335279 0.111 Uiso 1 1 calc R U . . .
C17 C 0.0542(3) 0.7341(4) 0.32363(18) 0.0351(14) Uani 1 1 d . . . . .
H17 H 0.034805 0.743868 0.293621 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1134(3) 0.8613(3) 0.4756(2) 0.0294(11) Uani 1 1 d . . . . .
H18 H 0.130745 0.908881 0.486937 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0056(3) 0.5165(3) 0.44772(17) 0.0193(9) Uani 1 1 d . . . . .
C20 C 0.0054(3) 0.4510(3) 0.41966(17) 0.0223(10) Uani 1 1 d . . . . .
C21 C -0.0434(3) 0.3883(3) 0.42324(19) 0.0255(11) Uani 1 1 d . . . . .
H21 H -0.032347 0.344499 0.405222 0.031 Uiso 1 1 calc R U . . .
C22 C -0.1066(3) 0.3866(3) 0.45157(19) 0.0274(11) Uani 1 1 d . . . . .
C23 C -0.1193(3) 0.4509(3) 0.47736(17) 0.0237(10) Uani 1 1 d . . . . .
H23 H -0.163305 0.452400 0.496382 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0710(3) 0.5148(3) 0.47724(17) 0.0202(10) Uani 1 1 d . . . . .
C25 C -0.1555(4) 0.3169(4) 0.4541(2) 0.0451(16) Uani 1 1 d . . . . .
H25A H -0.125637 0.274374 0.466316 0.068 Uiso 1 1 calc R U . . .
H25B H -0.173908 0.304072 0.423107 0.068 Uiso 1 1 calc R U . . .
H25C H -0.198916 0.326631 0.474417 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0622(3) 0.4403(3) 0.38356(19) 0.0290(11) Uani 1 1 d . . . . .
H26 H 0.067176 0.389722 0.372483 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0942(3) 0.5701(3) 0.51163(17) 0.0241(10) Uani 1 1 d . . . . .
H27 H -0.143161 0.562038 0.524636 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2686(3) 0.7056(3) 0.33594(17) 0.0246(11) Uani 1 1 d . . . . .
H28A H 0.316409 0.734982 0.333372 0.029 Uiso 1 1 calc R U . . .
H28B H 0.226905 0.735703 0.322043 0.029 Uiso 1 1 calc R U . . .
C29 C 0.2764(3) 0.6290(3) 0.31145(17) 0.0263(11) Uani 1 1 d . . . . .
H29A H 0.288311 0.637427 0.278444 0.032 Uiso 1 1 calc R U . . .
H29B H 0.318657 0.599779 0.325360 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0692(4) 0.6135(5) 0.2925(2) 0.049(2) Uani 1 1 d . . . . .
H30A H 0.036749 0.634680 0.267657 0.059 Uiso 1 1 calc R U . . .
H30B H 0.049088 0.563027 0.301431 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1522(3) 0.6072(4) 0.27638(18) 0.0382(15) Uani 1 1 d . . . . .
H31A H 0.155923 0.568821 0.251512 0.046 Uiso 1 1 calc R U . . .
H31B H 0.168903 0.656725 0.263630 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1489(4) 0.4575(4) 0.3247(2) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.115684 0.457681 0.297153 0.060 Uiso 1 1 calc R U . . .
H32B H 0.163075 0.404133 0.331307 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2203(3) 0.5027(4) 0.3143(2) 0.0352(14) Uani 1 1 d . . . . .
H33A H 0.259997 0.490337 0.337363 0.042 Uiso 1 1 calc R U . . .
H33B H 0.239750 0.488667 0.283428 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0708(3) 0.6161(4) 0.59787(18) 0.0323(12) Uani 1 1 d . . . . .
H34A H 0.098100 0.588907 0.622810 0.039 Uiso 1 1 calc R U . . .
H34B H 0.025231 0.586266 0.589292 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0485(4) 0.6948(4) 0.61346(17) 0.0328(12) Uani 1 1 d . . . . .
H35A H 0.009850 0.690573 0.638145 0.039 Uiso 1 1 calc R U . . .
H35B H 0.093640 0.720508 0.626639 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1239(4) 0.8263(3) 0.5531(2) 0.0348(14) Uani 1 1 d . . . . .
H36A H 0.144552 0.878493 0.555464 0.042 Uiso 1 1 calc R U . . .
H36B H 0.160673 0.790709 0.567367 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0472(4) 0.8212(3) 0.5776(2) 0.0350(13) Uani 1 1 d . . . . .
H37A H 0.053154 0.836106 0.610309 0.042 Uiso 1 1 calc R U . . .
H37B H 0.010797 0.856717 0.562934 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0980(4) 0.6649(3) 0.56681(19) 0.0335(13) Uani 1 1 d . . . . .
H38A H -0.092366 0.632552 0.594550 0.040 Uiso 1 1 calc R U . . .
H38B H -0.152977 0.669354 0.559860 0.040 Uiso 1 1 calc R U . . .
C39 C -0.0658(4) 0.7434(3) 0.57671(19) 0.0317(13) Uani 1 1 d . . . . .
H39A H -0.085525 0.780069 0.553725 0.038 Uiso 1 1 calc R U . . .
H39B H -0.082458 0.760335 0.607686 0.038 Uiso 1 1 calc R U . . .
O14 O -0.060260 0.939740 0.500000 0.045 Uani 1 2 d DS T P . .
H14A H -0.061250 0.899460 0.484250 0.054 Uiso 1 1 d D U . . .
O15 O 0.1952(2) 0.8048(2) 0.250000 0.0425(15) Uani 1 2 d DS T P . .
H15 H 0.197(3) 0.8535(18) 0.257(3) 0.051 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 . .
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.13667729.v1 2021
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0180
1.00 1.00 0.00 0.0300
1.00 -1.00 0.00 0.0140
-1.00 1.00 0.00 0.0450
0.00 0.00 1.00 0.1320
0.00 0.00 -1.00 0.1060
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 Lu1 Y2 42.20(9) . . ?
O1 Lu1 O2 66.12(13) . . ?
O1 Lu1 O3 72.38(12) . . ?
O1 Lu1 O5 76.73(14) . . ?
O1 Lu1 N1 76.39(13) . . ?
O1 Lu1 N3 136.04(16) . . ?
O1 Lu1 N5 132.51(16) . . ?
O1 Lu1 N7 140.45(13) . . ?
O2 Lu1 Y2 40.80(8) . . ?
O2 Lu1 O3 73.55(12) . . ?
O2 Lu1 N1 84.75(14) . . ?
O2 Lu1 N3 70.31(15) . . ?
O2 Lu1 N5 138.43(16) . . ?
O2 Lu1 N7 126.09(14) . . ?
O3 Lu1 Y2 42.92(8) . . ?
O3 Lu1 N1 147.13(13) . . ?
O3 Lu1 N3 100.96(14) . . ?
O3 Lu1 N5 78.78(14) . . ?
O3 Lu1 N7 144.22(13) . . ?
O5 Lu1 Y2 113.57(12) . . ?
O5 Lu1 O2 140.87(14) . . ?
O5 Lu1 O3 107.21(17) . . ?
O5 Lu1 N1 74.70(17) . . ?
O5 Lu1 N3 142.84(16) . . ?
O5 Lu1 N5 76.88(17) . . ?
O5 Lu1 N7 76.74(16) . . ?
N1 Lu1 Y2 105.29(10) . . ?
N1 Lu1 N3 94.35(16) . . ?
N1 Lu1 N5 131.73(15) . . ?
N1 Lu1 N7 68.64(14) . . ?
N3 Lu1 Y2 103.55(11) . . ?
N3 Lu1 N7 66.27(15) . . ?
N5 Lu1 Y2 121.69(11) . . ?
N5 Lu1 N3 85.53(19) . . ?
N5 Lu1 N7 67.35(15) . . ?
N7 Lu1 Y2 166.88(11) . . ?
O1 Lu2A Y1A 41.03(8) . . ?
O1 Lu2A O3 71.65(12) . . ?
O1 Lu2A O7 124.49(11) . . ?
O1 Lu2A O8 140.25(12) . . ?
O1 Lu2A N2 70.10(13) . . ?
O1 Lu2A N4 84.15(14) . . ?
O1 Lu2A N6 138.40(13) . . ?
O1 Lu2A N8 125.72(13) . . ?
O2 Lu2A Y1A 41.91(9) . . ?
O2 Lu2A O1 66.08(13) . . ?
O2 Lu2A O3 74.67(12) . . ?
O2 Lu2A O7 68.08(13) . . ?
O2 Lu2A O8 77.49(13) . . ?
O2 Lu2A N2 135.77(14) . . ?
O2 Lu2A N4 76.74(14) . . ?
O2 Lu2A N6 133.89(15) . . ?
O2 Lu2A N8 140.74(14) . . ?
O3 Lu2A Y1A 43.16(8) . . ?
O3 Lu2A O7 67.42(12) . . ?
O3 Lu2A O8 114.35(13) . . ?
O3 Lu2A N2 97.37(13) . . ?
O3 Lu2A N4 148.15(13) . . ?
O3 Lu2A N6 79.78(13) . . ?
O3 Lu2A N8 142.79(13) . . ?
O7 Lu2A Y1A 83.63(8) . . ?
O8 Lu2A Y1A 115.19(8) . . ?
O8 Lu2A O7 47.08(12) . . ?
O8 Lu2A N2 140.70(13) . . ?
O8 Lu2A N6 79.10(14) . . ?
O8 Lu2A N8 74.79(13) . . ?
N2 Lu2A Y1A 103.73(10) . . ?
N2 Lu2A O7 149.26(14) . . ?
N2 Lu2A N8 65.92(14) . . ?
N4 Lu2A Y1A 105.12(10) . . ?
N4 Lu2A O7 113.80(14) . . ?
N4 Lu2A O8 72.12(15) . . ?
N4 Lu2A N2 93.34(15) . . ?
N4 Lu2A N6 131.23(15) . . ?
N4 Lu2A N8 68.63(15) . . ?
N6 Lu2A Y1A 122.73(10) . . ?
N6 Lu2A O7 66.82(14) . . ?
N6 Lu2A N2 84.69(15) . . ?
N6 Lu2A N8 66.24(15) . . ?
N8 Lu2A Y1A 166.75(11) . . ?
N8 Lu2A O7 109.51(13) . . ?
O1 Y1A Lu2A 42.20(9) . . ?
O1 Y1A O2 66.12(13) . . ?
O1 Y1A O3 72.38(12) . . ?
O1 Y1A O5 76.73(14) . . ?
O1 Y1A N1 76.39(13) . . ?
O1 Y1A N3 136.04(16) . . ?
O1 Y1A N5 132.51(16) . . ?
O1 Y1A N7 140.45(13) . . ?
O2 Y1A Lu2A 40.80(8) . . ?
O2 Y1A O3 73.55(12) . . ?
O2 Y1A N1 84.75(14) . . ?
O2 Y1A N3 70.31(15) . . ?
O2 Y1A N5 138.43(16) . . ?
O2 Y1A N7 126.09(14) . . ?
O3 Y1A Lu2A 42.92(8) . . ?
O3 Y1A N1 147.13(13) . . ?
O3 Y1A N3 100.96(14) . . ?
O3 Y1A N5 78.78(14) . . ?
O3 Y1A N7 144.22(13) . . ?
O5 Y1A Lu2A 113.57(12) . . ?
O5 Y1A O2 140.87(14) . . ?
O5 Y1A O3 107.21(17) . . ?
O5 Y1A N1 74.70(17) . . ?
O5 Y1A N3 142.84(16) . . ?
O5 Y1A N5 76.88(17) . . ?
O5 Y1A N7 76.74(16) . . ?
N1 Y1A Lu2A 105.29(10) . . ?
N1 Y1A N3 94.35(16) . . ?
N1 Y1A N5 131.73(15) . . ?
N1 Y1A N7 68.64(14) . . ?
N3 Y1A Lu2A 103.55(11) . . ?
N3 Y1A N7 66.27(15) . . ?
N5 Y1A Lu2A 121.69(11) . . ?
N5 Y1A N3 85.53(19) . . ?
N5 Y1A N7 67.35(15) . . ?
N7 Y1A Lu2A 166.88(11) . . ?
O1 Y2 Lu1 41.03(8) . . ?
O1 Y2 O3 71.65(12) . . ?
O1 Y2 O7 124.49(11) . . ?
O1 Y2 O8 140.25(12) . . ?
O1 Y2 N2 70.10(13) . . ?
O1 Y2 N4 84.15(14) . . ?
O1 Y2 N6 138.40(13) . . ?
O1 Y2 N8 125.72(13) . . ?
O2 Y2 Lu1 41.91(9) . . ?
O2 Y2 O1 66.08(13) . . ?
O2 Y2 O3 74.67(12) . . ?
O2 Y2 O7 68.08(13) . . ?
O2 Y2 O8 77.49(13) . . ?
O2 Y2 N2 135.77(14) . . ?
O2 Y2 N4 76.74(14) . . ?
O2 Y2 N6 133.89(15) . . ?
O2 Y2 N8 140.74(14) . . ?
O3 Y2 Lu1 43.16(8) . . ?
O3 Y2 O7 67.42(12) . . ?
O3 Y2 O8 114.35(13) . . ?
O3 Y2 N2 97.37(13) . . ?
O3 Y2 N4 148.15(13) . . ?
O3 Y2 N6 79.78(13) . . ?
O3 Y2 N8 142.79(13) . . ?
O7 Y2 Lu1 83.63(8) . . ?
O8 Y2 Lu1 115.19(8) . . ?
O8 Y2 O7 47.08(12) . . ?
O8 Y2 N2 140.70(13) . . ?
O8 Y2 N6 79.10(14) . . ?
O8 Y2 N8 74.79(13) . . ?
N2 Y2 Lu1 103.73(10) . . ?
N2 Y2 O7 149.26(14) . . ?
N2 Y2 N8 65.92(14) . . ?
N4 Y2 Lu1 105.12(10) . . ?
N4 Y2 O7 113.80(14) . . ?
N4 Y2 O8 72.12(15) . . ?
N4 Y2 N2 93.34(15) . . ?
N4 Y2 N6 131.23(15) . . ?
N4 Y2 N8 68.63(15) . . ?
N6 Y2 Lu1 122.73(10) . . ?
N6 Y2 O7 66.82(14) . . ?
N6 Y2 N2 84.69(15) . . ?
N6 Y2 N8 66.24(15) . . ?
N8 Y2 Lu1 166.75(11) . . ?
N8 Y2 O7 109.51(13) . . ?
Lu1 O1 Y2 96.77(13) . . ?
Y1A O1 Lu2A 96.77(13) . . ?
C1 O1 Lu1 128.4(3) . . ?
C1 O1 Lu2A 134.5(3) . . ?
C1 O1 Y1A 128.4(3) . . ?
C1 O1 Y2 134.5(3) . . ?
Lu2A O2 Y1A 97.29(13) . . ?
Y2 O2 Lu1 97.29(13) . . ?
C10 O2 Lu1 133.0(3) . . ?
C10 O2 Lu2A 129.0(3) . . ?
C10 O2 Y1A 133.0(3) . . ?
C10 O2 Y2 129.0(3) . . ?
Lu2A O3 Y1A 93.92(12) . . ?
Y2 O3 Lu1 93.92(12) . . ?
C19 O3 Lu1 133.2(3) . . ?
C19 O3 Lu2A 132.8(3) . . ?
C19 O3 Y1A 133.2(3) . . ?
C19 O3 Y2 132.8(3) . . ?
N9 O5 Lu1 129.8(5) . . ?
N9 O5 Y1A 129.8(5) . . ?
N10 O7 Lu2A 86.5(3) . . ?
N10 O7 Y2 86.5(3) . . ?
N10 O8 Lu2A 109.0(3) . . ?
N10 O8 Y2 109.0(3) . . ?
O7 N10 O8 117.0(5) . . ?
O9 N10 O7 122.6(5) . . ?
O9 N10 O8 120.3(5) . . ?
O10 N11 O11 125.6(15) . . ?
O10 N11 O12 120.0(15) . . ?
O12 N11 O11 114.1(16) . . ?
O10A N11A O11A 115.3(13) . . ?
O12A N11A O10A 123.3(15) . . ?
O12A N11A O11A 121.4(14) . . ?
H13A O13 H13A 0.0 . . ?
H13A O13 H13B 86.8 . . ?
H13A O13 H13B 86.8 . . ?
H13C O13A H13D 101.8 . . ?
C8 N1 Lu1 125.3(3) . . ?
C8 N1 Y1A 125.3(3) . . ?
C8 N1 C28 116.5(4) . . ?
C28 N1 Lu1 114.7(3) . . ?
C28 N1 Y1A 114.7(3) . . ?
C9 N2 Lu2A 131.4(3) . . ?
C9 N2 Y2 131.4(3) . . ?
C9 N2 C34 114.5(4) . . ?
C34 N2 Lu2A 111.7(3) . . ?
C34 N2 Y2 111.7(3) . . ?
C17 N3 Lu1 130.5(4) . . ?
C17 N3 Y1A 130.5(4) . . ?
C17 N3 C30 114.9(5) . . ?
C30 N3 Lu1 111.8(4) . . ?
C30 N3 Y1A 111.8(4) . . ?
C18 N4 Lu2A 126.2(4) . . ?
C18 N4 Y2 126.2(4) . . ?
C18 N4 C36 116.3(5) . . ?
C36 N4 Lu2A 114.8(3) . . ?
C36 N4 Y2 114.8(3) . . ?
C26 N5 Lu1 126.1(4) . . ?
C26 N5 Y1A 126.1(4) . . ?
C26 N5 C32 113.2(5) . . ?
C32 N5 Lu1 119.4(4) . . ?
C32 N5 Y1A 119.4(4) . . ?
C27 N6 Lu2A 126.0(3) . . ?
C27 N6 Y2 126.0(3) . . ?
C27 N6 C38 112.6(4) . . ?
C38 N6 Lu2A 121.0(3) . . ?
C38 N6 Y2 121.0(3) . . ?
C29 N7 Lu1 109.6(3) . . ?
C29 N7 Y1A 109.6(3) . . ?
C29 N7 C31 108.5(4) . . ?
C31 N7 Lu1 112.3(3) . . ?
C31 N7 Y1A 112.3(3) . . ?
C33 N7 Lu1 105.8(3) . . ?
C33 N7 Y1A 105.8(3) . . ?
C33 N7 C29 109.9(4) . . ?
C33 N7 C31 110.7(5) . . ?
C35 N8 Lu2A 111.5(3) . . ?
C35 N8 Y2 111.5(3) . . ?
C37 N8 Lu2A 108.4(3) . . ?
C37 N8 Y2 108.4(3) . . ?
C37 N8 C35 110.5(5) . . ?
C39 N8 Lu2A 106.1(3) . . ?
C39 N8 Y2 106.1(3) . . ?
C39 N8 C35 110.3(4) . . ?
C39 N8 C37 110.1(5) . . ?
O5 N9 O4 96.1(9) . . ?
O5 N9 O4A 121.6(8) . . ?
O6 N9 O4 120.8(7) . . ?
O6 N9 O5 125.0(7) . . ?
O1 C1 C2 122.3(4) . . ?
O1 C1 C6 120.3(5) . . ?
C6 C1 C2 117.4(5) . . ?
C1 C2 C8 124.8(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C8 115.8(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.3(5) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C7 120.9(5) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 C7 121.9(5) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C9 122.9(5) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 C9 116.7(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.3(5) . . ?
N1 C8 H8 116.3 . . ?
C2 C8 H8 116.3 . . ?
N2 C9 C6 126.7(5) . . ?
N2 C9 H9 116.7 . . ?
C6 C9 H9 116.7 . . ?
O2 C10 C11 119.9(5) . . ?
O2 C10 C15 123.2(5) . . ?
C15 C10 C11 116.9(5) . . ?
C10 C11 C17 122.0(5) . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 C17 117.3(6) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.5(6) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 116.9(6) . . ?
C12 C13 C16 122.7(8) . . ?
C14 C13 C16 120.4(9) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.9(7) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C18 124.3(5) . . ?
C14 C15 C10 120.1(6) . . ?
C14 C15 C18 115.6(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 127.5(5) . . ?
N3 C17 H17 116.2 . . ?
C11 C17 H17 116.2 . . ?
N4 C18 C15 127.2(5) . . ?
N4 C18 H18 116.4 . . ?
C15 C18 H18 116.4 . . ?
O3 C19 C20 122.2(4) . . ?
O3 C19 C24 122.1(4) . . ?
C20 C19 C24 115.7(4) . . ?
C19 C20 C26 127.4(4) . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 C26 111.7(5) . . ?
C20 C21 H21 118.2 . . ?
C22 C21 C20 123.6(5) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 C25 120.5(5) . . ?
C23 C22 C21 115.9(5) . . ?
C23 C22 C25 123.6(5) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(5) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C27 128.5(5) . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 C27 111.3(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 129.5(5) . . ?
N5 C26 H26 115.3 . . ?
C20 C26 H26 115.3 . . ?
N6 C27 C24 129.5(5) . . ?
N6 C27 H27 115.3 . . ?
C24 C27 H27 115.3 . . ?
N1 C28 H28A 110.4 . . ?
N1 C28 H28B 110.4 . . ?
N1 C28 C29 106.6(4) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
N7 C29 C28 110.0(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 105.0(5) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
N7 C31 C30 111.3(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 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
N7 C33 C32 110.4(5) . . ?
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 110.5 . . ?
N2 C34 H34B 110.5 . . ?
N2 C34 C35 106.2(5) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
N8 C35 C34 112.6(4) . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
N4 C36 H36A 110.3 . . ?
N4 C36 H36B 110.3 . . ?
N4 C36 C37 107.2(5) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
N8 C37 C36 110.2(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 109.4 . . ?
N6 C38 H38B 109.4 . . ?
N6 C38 C39 111.3(4) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
N8 C39 C38 110.8(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 . . ?
H14A O14 H14A 105.0 . 7_466 ?
H15 O15 H15 98(6) . 8_665 ?
H16D O16 H16D 140.5 . 7_466 ?
H16D O16 H16E 109.8 . . ?
H16E O16 H16D 109.8 . 7_466 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 Y2 3.4564(4) . ?
Lu1 O1 2.285(3) . ?
Lu1 O2 2.328(4) . ?
Lu1 O3 2.370(3) . ?
Lu1 O5 2.324(4) . ?
Lu1 N1 2.390(4) . ?
Lu1 N3 2.435(5) . ?
Lu1 N5 2.419(5) . ?
Lu1 N7 2.625(4) . ?
Lu2A Y1A 3.4564(4) . ?
Lu2A O1 2.338(4) . ?
Lu2A O2 2.277(3) . ?
Lu2A O3 2.359(3) . ?
Lu2A O7 2.872(5) . ?
Lu2A O8 2.397(4) . ?
Lu2A N2 2.446(4) . ?
Lu2A N4 2.385(4) . ?
Lu2A N6 2.416(4) . ?
Lu2A N8 2.656(4) . ?
Y1A O1 2.285(3) . ?
Y1A O2 2.328(4) . ?
Y1A O3 2.370(3) . ?
Y1A O5 2.324(4) . ?
Y1A N1 2.390(4) . ?
Y1A N3 2.435(5) . ?
Y1A N5 2.419(5) . ?
Y1A N7 2.625(4) . ?
Y2 O1 2.338(4) . ?
Y2 O2 2.277(3) . ?
Y2 O3 2.359(3) . ?
Y2 O7 2.872(5) . ?
Y2 O8 2.397(4) . ?
Y2 N2 2.446(4) . ?
Y2 N4 2.385(4) . ?
Y2 N6 2.416(4) . ?
Y2 N8 2.656(4) . ?
O1 C1 1.313(6) . ?
O2 C10 1.317(6) . ?
O3 C19 1.328(6) . ?
O4 N9 1.318(11) . ?
O4A N9 1.386(11) . ?
O5 N9 1.244(8) . ?
O6 N9 1.190(8) . ?
O7 N10 1.244(6) . ?
O8 N10 1.276(6) . ?
O9 N10 1.222(6) . ?
O10 N11 1.221(13) . ?
O11 N11 1.270(14) . ?
O12 N11 1.241(14) . ?
O10A N11A 1.229(11) . ?
O11A N11A 1.251(12) . ?
O12A N11A 1.190(12) . ?
O13 H13A 0.9827 . ?
O13 H13A 0.9827 . ?
O13 H13B 1.0507 . ?
O13A H13C 0.8459 . ?
O13A H13D 0.8613 . ?
N1 C8 1.278(7) . ?
N1 C28 1.474(6) . ?
N2 C9 1.282(8) . ?
N2 C34 1.474(6) . ?
N3 C17 1.276(9) . ?
N3 C30 1.474(8) . ?
N4 C18 1.287(7) . ?
N4 C36 1.462(7) . ?
N5 C26 1.271(7) . ?
N5 C32 1.489(7) . ?
N6 C27 1.280(7) . ?
N6 C38 1.494(6) . ?
N7 C29 1.496(7) . ?
N7 C31 1.509(7) . ?
N7 C33 1.475(8) . ?
N8 C35 1.503(7) . ?
N8 C37 1.485(8) . ?
N8 C39 1.459(8) . ?
C1 C2 1.422(7) . ?
C1 C6 1.413(7) . ?
C2 C3 1.394(7) . ?
C2 C8 1.457(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(7) . ?
C4 C5 1.379(8) . ?
C4 C7 1.504(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(8) . ?
C6 C9 1.445(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.424(8) . ?
C10 C15 1.410(8) . ?
C11 C12 1.403(9) . ?
C11 C17 1.445(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(12) . ?
C13 C14 1.396(11) . ?
C13 C16 1.513(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(8) . ?
C15 C18 1.468(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.423(7) . ?
C19 C24 1.434(7) . ?
C20 C21 1.401(7) . ?
C20 C26 1.458(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(8) . ?
C22 C23 1.375(8) . ?
C22 C25 1.499(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(7) . ?
C24 C27 1.451(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 1.528(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.516(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.527(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O14 H14A 0.8429 . ?
O14 H14A 0.8429 7_466 ?
O15 H15 0.88(2) . ?
O15 H15 0.88(3) 8_665 ?
O16 H16D 0.8203 7_466 ?
O16 H16D 0.8203 . ?
O16 H16E 0.8300 . ?
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 2.13 2.889(4) 150.6 . 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
Lu1 O1 C1 C2 34.9(7) . . . . ?
Lu1 O1 C1 C6 -145.5(4) . . . . ?
Lu1 O2 C10 C11 45.7(7) . . . . ?
Lu1 O2 C10 C15 -133.8(4) . . . . ?
Lu1 O3 C19 C20 12.0(7) . . . . ?
Lu1 O3 C19 C24 -168.4(3) . . . . ?
Lu1 O5 N9 O4 -6.3(9) . . . . ?
Lu1 O5 N9 O6 -141.0(6) . . . . ?
Lu1 N1 C8 C2 -13.7(8) . . . . ?
Lu1 N1 C28 C29 -56.1(5) . . . . ?
Lu1 N3 C17 C11 -12.0(9) . . . . ?
Lu1 N3 C30 C31 -64.9(7) . . . . ?
Lu1 N5 C26 C20 20.8(9) . . . . ?
Lu1 N5 C32 C33 9.8(9) . . . . ?
Lu1 N7 C29 C28 -35.7(5) . . . . ?
Lu1 N7 C31 C30 -19.1(7) . . . . ?
Lu1 N7 C33 C32 54.4(5) . . . . ?
Lu2A O1 C1 C2 -136.9(4) . . . . ?
Lu2A O1 C1 C6 42.7(7) . . . . ?
Lu2A O2 C10 C11 -146.1(4) . . . . ?
Lu2A O2 C10 C15 34.3(7) . . . . ?
Lu2A O3 C19 C20 -171.3(3) . . . . ?
Lu2A O3 C19 C24 8.3(7) . . . . ?
Lu2A O7 N10 O8 -5.6(4) . . . . ?
Lu2A O7 N10 O9 172.2(6) . . . . ?
Lu2A O8 N10 O7 7.0(6) . . . . ?
Lu2A O8 N10 O9 -170.8(5) . . . . ?
Lu2A N2 C9 C6 -11.2(8) . . . . ?
Lu2A N2 C34 C35 -64.3(5) . . . . ?
Lu2A N4 C18 C15 -10.4(8) . . . . ?
Lu2A N4 C36 C37 -55.8(5) . . . . ?
Lu2A N6 C27 C24 14.0(8) . . . . ?
Lu2A N6 C38 C39 7.9(6) . . . . ?
Lu2A N8 C35 C34 -17.6(6) . . . . ?
Lu2A N8 C37 C36 -36.8(6) . . . . ?
Lu2A N8 C39 C38 54.5(5) . . . . ?
Y1A O1 C1 C2 34.9(7) . . . . ?
Y1A O1 C1 C6 -145.5(4) . . . . ?
Y1A O2 C10 C11 45.7(7) . . . . ?
Y1A O2 C10 C15 -133.8(4) . . . . ?
Y1A O3 C19 C20 12.0(7) . . . . ?
Y1A O3 C19 C24 -168.4(3) . . . . ?
Y1A O5 N9 O4A 77.1(10) . . . . ?
Y1A N1 C8 C2 -13.7(8) . . . . ?
Y1A N1 C28 C29 -56.1(5) . . . . ?
Y1A N3 C17 C11 -12.0(9) . . . . ?
Y1A N3 C30 C31 -64.9(7) . . . . ?
Y1A N5 C26 C20 20.8(9) . . . . ?
Y1A N5 C32 C33 9.8(9) . . . . ?
Y1A N7 C29 C28 -35.7(5) . . . . ?
Y1A N7 C31 C30 -19.1(7) . . . . ?
Y1A N7 C33 C32 54.4(5) . . . . ?
Y2 O1 C1 C2 -136.9(4) . . . . ?
Y2 O1 C1 C6 42.7(7) . . . . ?
Y2 O2 C10 C11 -146.1(4) . . . . ?
Y2 O2 C10 C15 34.3(7) . . . . ?
Y2 O3 C19 C20 -171.3(3) . . . . ?
Y2 O3 C19 C24 8.3(7) . . . . ?
Y2 O7 N10 O8 -5.6(4) . . . . ?
Y2 O7 N10 O9 172.2(6) . . . . ?
Y2 O8 N10 O7 7.0(6) . . . . ?
Y2 O8 N10 O9 -170.8(5) . . . . ?
Y2 N2 C9 C6 -11.2(8) . . . . ?
Y2 N2 C34 C35 -64.3(5) . . . . ?
Y2 N4 C18 C15 -10.4(8) . . . . ?
Y2 N4 C36 C37 -55.8(5) . . . . ?
Y2 N6 C27 C24 14.0(8) . . . . ?
Y2 N6 C38 C39 7.9(6) . . . . ?
Y2 N8 C35 C34 -17.6(6) . . . . ?
Y2 N8 C37 C36 -36.8(6) . . . . ?
Y2 N8 C39 C38 54.5(5) . . . . ?
O1 C1 C2 C3 -175.8(5) . . . . ?
O1 C1 C2 C8 2.7(8) . . . . ?
O1 C1 C6 C5 174.1(5) . . . . ?
O1 C1 C6 C9 -5.1(8) . . . . ?
O2 C10 C11 C12 176.4(5) . . . . ?
O2 C10 C11 C17 -5.7(8) . . . . ?
O2 C10 C15 C14 -176.7(5) . . . . ?
O2 C10 C15 C18 1.5(8) . . . . ?
O3 C19 C20 C21 176.4(5) . . . . ?
O3 C19 C20 C26 -6.8(8) . . . . ?
O3 C19 C24 C23 -179.3(5) . . . . ?
O3 C19 C24 C27 -4.1(8) . . . . ?
N1 C28 C29 N7 59.9(5) . . . . ?
N2 C34 C35 N8 51.9(6) . . . . ?
N3 C30 C31 N7 52.9(8) . . . . ?
N4 C36 C37 N8 61.1(6) . . . . ?
N5 C32 C33 N7 -45.0(8) . . . . ?
N6 C38 C39 N8 -43.8(7) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C8 N1 -12.7(9) . . . . ?
C1 C6 C9 N2 -8.2(8) . . . . ?
C2 C1 C6 C5 -6.3(8) . . . . ?
C2 C1 C6 C9 174.5(5) . . . . ?
C2 C3 C4 C5 -4.0(9) . . . . ?
C2 C3 C4 C7 177.6(6) . . . . ?
C3 C2 C8 N1 165.8(5) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C4 C5 C6 C1 2.9(8) . . . . ?
C4 C5 C6 C9 -177.8(5) . . . . ?
C5 C6 C9 N2 172.5(5) . . . . ?
C6 C1 C2 C3 4.6(7) . . . . ?
C6 C1 C2 C8 -176.9(5) . . . . ?
C7 C4 C5 C6 -179.4(6) . . . . ?
C8 N1 C28 C29 103.8(5) . . . . ?
C8 C2 C3 C4 -178.0(5) . . . . ?
C9 N2 C34 C35 100.4(5) . . . . ?
C10 C11 C12 C13 1.6(9) . . . . ?
C10 C11 C17 N3 -8.9(9) . . . . ?
C10 C15 C18 N4 -13.0(9) . . . . ?
C11 C10 C15 C14 3.7(8) . . . . ?
C11 C10 C15 C18 -178.0(5) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C11 C12 C13 C16 179.9(6) . . . . ?
C12 C11 C17 N3 169.1(6) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C13 C14 C15 C10 -1.0(9) . . . . ?
C13 C14 C15 C18 -179.5(5) . . . . ?
C14 C15 C18 N4 165.3(6) . . . . ?
C15 C10 C11 C12 -4.0(8) . . . . ?
C15 C10 C11 C17 173.9(5) . . . . ?
C16 C13 C14 C15 179.7(6) . . . . ?
C17 N3 C30 C31 98.0(7) . . . . ?
C17 C11 C12 C13 -176.3(6) . . . . ?
C18 N4 C36 C37 106.5(6) . . . . ?
C19 C20 C21 C22 3.6(8) . . . . ?
C19 C20 C26 N5 -11.3(10) . . . . ?
C19 C24 C27 N6 -8.3(9) . . . . ?
C20 C19 C24 C23 0.3(7) . . . . ?
C20 C19 C24 C27 175.5(5) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C20 C21 C22 C25 -179.2(6) . . . . ?
C21 C20 C26 N5 165.7(6) . . . . ?
C21 C22 C23 C24 -2.2(8) . . . . ?
C22 C23 C24 C19 2.5(8) . . . . ?
C22 C23 C24 C27 -173.4(5) . . . . ?
C23 C24 C27 N6 167.2(5) . . . . ?
C24 C19 C20 C21 -3.2(7) . . . . ?
C24 C19 C20 C26 173.6(5) . . . . ?
C25 C22 C23 C24 176.0(6) . . . . ?
C26 N5 C32 C33 -158.0(6) . . . . ?
C26 C20 C21 C22 -173.6(5) . . . . ?
C27 N6 C38 C39 -166.0(5) . . . . ?
C28 N1 C8 C2 -171.2(5) . . . . ?
C29 N7 C31 C30 -140.4(6) . . . . ?
C29 N7 C33 C32 172.7(5) . . . . ?
C30 N3 C17 C11 -171.0(5) . . . . ?
C31 N7 C29 C28 87.3(5) . . . . ?
C31 N7 C33 C32 -67.5(6) . . . . ?
C32 N5 C26 C20 -172.4(6) . . . . ?
C33 N7 C29 C28 -151.6(4) . . . . ?
C33 N7 C31 C30 98.9(6) . . . . ?
C34 N2 C9 C6 -172.1(5) . . . . ?
C35 N8 C37 C36 85.6(6) . . . . ?
C35 N8 C39 C38 -66.3(6) . . . . ?
C36 N4 C18 C15 -170.4(6) . . . . ?
C37 N8 C35 C34 -138.2(5) . . . . ?
C37 N8 C39 C38 171.5(4) . . . . ?
C38 N6 C27 C24 -172.5(5) . . . . ?
C39 N8 C35 C34 99.9(5) . . . . ?
C39 N8 C37 C36 -152.4(5) . . . . ?
