#------------------------------------------------------------------------------
#$Date: 2021-04-16 03:01:04 +0200 (vie 16 de abr de 2021) $
#$Revision: 264219 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/18/1561834.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_1561834
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 Lu2 N10 O9, N O3, 2.5(H2 O)'
_chemical_formula_sum            'C39 H50 Lu2 N11 O14.5'
_chemical_formula_weight         1254.84
_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.cc2747j5
_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                   17.5856(5)
_cell_length_b                   17.5856(5)
_cell_length_c                   28.9382(12)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.697
_cell_measurement_theta_min      2.672
_cell_volume                     8949.2(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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  0.0395
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            117907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.823
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.7640.
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    1.863
_exptl_crystal_description       needle
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 4500 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11099
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.544
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_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)+(0.0266P)²+14.4997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10520
_reflns_number_total             11099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00987g2.cif
_cod_data_source_block           mo_d8v4671_0m_a
_cod_original_cell_volume        8949.2(6)
_cod_original_formula_sum        'C39 H50 Lu2 N11 O14.50'
_cod_database_code               1561834
_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   0.760
_shelx_estimated_absorpt_t_min   0.359
_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. Restrained distances
 O2-Lu1 = O2-Lu2 = O2-C10
 0.84 with sigma of 0.02
 O16-H16D = O16-H16E = O14-H14A = O13A-H13C = O13A-H13D = O13-H13A = O13-H13B
 0.84 with sigma of 0.02
 O15-H15_$2
 0.84 with sigma of 0.02
 H16D_$3-H16E
 1.35 with sigma of 0.04
 H13B-H13A = H13D-H13C = H16E_$1-H16D_$4
 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
 O4A-N9 \\sim O4-N9
 with sigma of 0.02
3. 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
4. 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}
5. Others
 Sof(O4A)=1-FVAR(1)
 Sof(O4)=FVAR(1)
 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)
6.a Everything fixed:
 O13, H13A, H13B, O13A, H13C, H13D, O14, H14A, O16, H16D, H16E
6.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)
6.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)
6.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 D8V4671
_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 0.14166(2) 0.61176(2) 0.39634(2) 0.01650(5) Uani 1 1 d D . . . .
Lu2 Lu 0.05391(2) 0.68437(2) 0.49297(2) 0.01699(5) Uani 1 1 d D . . . .
O1 O 0.1738(2) 0.6470(2) 0.46949(12) 0.0182(7) Uani 1 1 d . . . . .
O2 O 0.0841(2) 0.7209(2) 0.42092(12) 0.0204(8) Uani 1 1 d D . . . .
O3 O 0.0428(2) 0.5760(2) 0.44662(13) 0.0211(8) Uani 1 1 d . . . . .
O5 O 0.2428(3) 0.5338(3) 0.41490(16) 0.0345(10) Uani 1 1 d . . . . .
O6 O 0.3018(3) 0.4632(3) 0.4646(2) 0.0516(14) Uani 1 1 d . . . A 1
O7 O -0.0807(3) 0.6893(3) 0.43220(15) 0.0372(11) Uani 1 1 d D . . . .
O8 O -0.0390(2) 0.7785(2) 0.47703(13) 0.0258(8) Uani 1 1 d D . . . .
O9 O -0.1318(4) 0.8013(3) 0.4300(2) 0.0595(17) Uani 1 1 d D . . . .
N10 N -0.0856(3) 0.7563(3) 0.44604(18) 0.0315(12) Uani 1 1 d D . . . .
N1 N 0.2503(3) 0.6893(3) 0.38504(15) 0.0194(9) Uani 1 1 d . . . . .
N2 N 0.1189(3) 0.6251(3) 0.55702(15) 0.0231(10) Uani 1 1 d . . . . .
N3 N 0.0712(3) 0.6651(4) 0.33262(16) 0.0311(12) Uani 1 1 d . . . . .
N4 N 0.1119(3) 0.8041(3) 0.50493(16) 0.0240(10) Uani 1 1 d . . . . .
N5 N 0.1068(3) 0.4899(3) 0.36505(18) 0.0309(12) Uani 1 1 d . . . . .
N6 N -0.0584(3) 0.6298(3) 0.52597(16) 0.0218(9) Uani 1 1 d . . . . .
N7 N 0.2046(3) 0.5863(3) 0.31577(16) 0.0246(10) Uani 1 1 d . . . . .
N8 N 0.0179(3) 0.7418(3) 0.57467(16) 0.0264(10) Uani 1 1 d . . . . .
N9 N 0.2501(4) 0.4746(5) 0.4391(2) 0.0520(18) Uani 1 1 d D . . . .
C1 C 0.2420(3) 0.6518(3) 0.48785(18) 0.0187(10) Uani 1 1 d . . . . .
C2 C 0.3069(3) 0.6743(3) 0.46198(17) 0.0205(10) Uani 1 1 d . . . . .
C3 C 0.3784(3) 0.6732(3) 0.48265(19) 0.0248(12) Uani 1 1 d . . . . .
H3 H 0.421311 0.687867 0.464792 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3897(4) 0.6514(4) 0.52837(19) 0.0283(12) Uani 1 1 d . . . . .
C5 C 0.3259(4) 0.6345(3) 0.55438(19) 0.0249(12) Uani 1 1 d . . . . .
H5 H 0.331912 0.621650 0.586056 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2530(3) 0.6358(3) 0.53539(18) 0.0219(11) Uani 1 1 d . . . . .
C7 C 0.4691(4) 0.6489(5) 0.5483(2) 0.0428(18) Uani 1 1 d . . . . .
H7A H 0.486811 0.700815 0.554193 0.064 Uiso 1 1 calc R U . . .
H7B H 0.503377 0.624064 0.526236 0.064 Uiso 1 1 calc R U . . .
H7C H 0.468604 0.620156 0.577286 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3049(3) 0.6969(3) 0.41355(19) 0.0215(11) Uani 1 1 d . . . . .
H8 H 0.349659 0.720222 0.401854 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1902(4) 0.6194(3) 0.56623(18) 0.0241(12) Uani 1 1 d . . . . .
H9 H 0.203018 0.602750 0.596456 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0790(3) 0.7894(3) 0.40216(19) 0.0218(11) Uani 1 1 d D . . . .
C11 C 0.0610(3) 0.7982(4) 0.3543(2) 0.0314(14) Uani 1 1 d . . . . .
C12 C 0.0516(4) 0.8712(5) 0.3348(3) 0.044(2) Uani 1 1 d . . . . .
H12 H 0.037976 0.875012 0.303152 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0612(4) 0.9369(5) 0.3598(3) 0.048(2) Uani 1 1 d . . . . .
C14 C 0.0820(4) 0.9288(4) 0.4060(3) 0.0392(17) Uani 1 1 d . . . . .
H14 H 0.089762 0.973410 0.423921 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0920(3) 0.8573(3) 0.4274(2) 0.0275(12) Uani 1 1 d . . . . .
C16 C 0.0512(5) 1.0153(5) 0.3393(4) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.012058 1.042935 0.356612 0.106 Uiso 1 1 calc R U . . .
H16B H 0.035691 1.010778 0.306911 0.106 Uiso 1 1 calc R U . . .
H16C H 0.099430 1.043100 0.341148 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0539(4) 0.7340(5) 0.3241(2) 0.0342(15) Uani 1 1 d . . . . .
H17 H 0.034107 0.744045 0.294133 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1136(3) 0.8593(3) 0.4760(2) 0.0279(12) Uani 1 1 d . . . . .
H18 H 0.130945 0.906818 0.487510 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0054(3) 0.5170(3) 0.44762(17) 0.0161(9) Uani 1 1 d . . . . .
C20 C 0.0063(3) 0.4514(3) 0.41955(19) 0.0203(10) Uani 1 1 d . . . . .
C21 C -0.0424(3) 0.3886(3) 0.4232(2) 0.0236(11) Uani 1 1 d . . . . .
H21 H -0.031264 0.344601 0.405403 0.028 Uiso 1 1 calc R U . . .
C22 C -0.1058(3) 0.3874(3) 0.4514(2) 0.0259(12) Uani 1 1 d . . . . .
C23 C -0.1184(3) 0.4516(3) 0.47727(19) 0.0227(11) Uani 1 1 d . . . . .
H23 H -0.162193 0.452890 0.496500 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0701(3) 0.5158(3) 0.47697(18) 0.0186(10) Uani 1 1 d . . . . .
C25 C -0.1544(4) 0.3178(4) 0.4543(3) 0.0450(18) Uani 1 1 d . . . . .
H25A H -0.127832 0.278504 0.472097 0.067 Uiso 1 1 calc R U . . .
H25B H -0.164764 0.298775 0.423078 0.067 Uiso 1 1 calc R U . . .
H25C H -0.202508 0.330350 0.469597 0.067 Uiso 1 1 calc R U . . .
C26 C 0.0632(3) 0.4411(3) 0.3836(2) 0.0259(12) Uani 1 1 d . . . . .
H26 H 0.068563 0.390570 0.372405 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0937(3) 0.5711(3) 0.51080(18) 0.0207(10) Uani 1 1 d . . . . .
H27 H -0.142655 0.562932 0.523747 0.025 Uiso 1 1 calc R U . . .
C28 C 0.2672(3) 0.7075(3) 0.33637(18) 0.0219(11) Uani 1 1 d . . . . .
H28A H 0.314621 0.737497 0.334008 0.026 Uiso 1 1 calc R U . . .
H28B H 0.225108 0.737109 0.322476 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2760(3) 0.6310(4) 0.31186(19) 0.0237(12) Uani 1 1 d . . . . .
H29A H 0.288213 0.639477 0.278865 0.028 Uiso 1 1 calc R U . . .
H29B H 0.318489 0.602156 0.325954 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0693(4) 0.6135(6) 0.2925(2) 0.0439(19) Uani 1 1 d . . . . .
H30A H 0.037005 0.634613 0.267583 0.053 Uiso 1 1 calc R U . . .
H30B H 0.049319 0.562922 0.301398 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1526(3) 0.6075(5) 0.27663(19) 0.0347(15) Uani 1 1 d . . . . .
H31A H 0.156560 0.568748 0.251946 0.042 Uiso 1 1 calc R U . . .
H31B H 0.168833 0.656922 0.263551 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1507(4) 0.4582(5) 0.3252(3) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.117732 0.457358 0.297447 0.056 Uiso 1 1 calc R U . . .
H32B H 0.165627 0.405214 0.332219 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2217(4) 0.5047(4) 0.3148(2) 0.0337(15) Uani 1 1 d . . . . .
H33A H 0.261373 0.493082 0.338008 0.040 Uiso 1 1 calc R U . . .
H33B H 0.241582 0.490662 0.283969 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0686(4) 0.6146(4) 0.59743(19) 0.0289(13) Uani 1 1 d . . . . .
H34A H 0.095536 0.586731 0.622277 0.035 Uiso 1 1 calc R U . . .
H34B H 0.022655 0.585458 0.588666 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0474(4) 0.6935(4) 0.61333(18) 0.0313(13) Uani 1 1 d . . . . .
H35A H 0.008056 0.689755 0.637695 0.038 Uiso 1 1 calc R U . . .
H35B H 0.092657 0.718334 0.627010 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1257(4) 0.8238(4) 0.5533(2) 0.0319(14) Uani 1 1 d . . . . .
H36A H 0.147353 0.875642 0.555604 0.038 Uiso 1 1 calc R U . . .
H36B H 0.161831 0.787485 0.567401 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0488(4) 0.8201(4) 0.5779(2) 0.0323(14) Uani 1 1 d . . . . .
H37A H 0.055139 0.834476 0.610782 0.039 Uiso 1 1 calc R U . . .
H37B H 0.012990 0.856456 0.563468 0.039 Uiso 1 1 calc R U . . .
C38 C -0.0993(4) 0.6666(4) 0.5652(2) 0.0296(13) Uani 1 1 d . . . . .
H38A H -0.095692 0.633830 0.592984 0.036 Uiso 1 1 calc R U . . .
H38B H -0.153759 0.672355 0.557295 0.036 Uiso 1 1 calc R U . . .
C39 C -0.0651(4) 0.7449(4) 0.5759(2) 0.0299(13) Uani 1 1 d . . . . .
H39A H -0.083455 0.782398 0.552952 0.036 Uiso 1 1 calc R U . . .
H39B H -0.082010 0.761850 0.606903 0.036 Uiso 1 1 calc R U . . .
O10 O 0.4503(7) 0.7052(8) 0.2938(5) 0.073(4) Uani 0.5 1 d D . P B 1
O11 O 0.4729(9) 0.7352(8) 0.3680(6) 0.094(5) Uani 0.5 1 d D . P B 1
O12 O 0.5032(12) 0.6275(9) 0.3414(6) 0.108(7) Uani 0.5 1 d D . P B 1
N11 N 0.4762(7) 0.6913(6) 0.3326(5) 0.049(3) Uani 0.5 1 d D . P B 1
O10A O -0.2804(8) 0.5777(9) 0.5506(4) 0.080(5) Uani 0.5 1 d D . P C 2
O11A O -0.2276(7) 0.4884(7) 0.5869(4) 0.061(3) Uani 0.5 1 d D . P C 2
O12A O -0.3086(8) 0.5585(10) 0.6232(4) 0.080(4) Uani 0.5 1 d D . P C 2
N11A N -0.2740(6) 0.5434(6) 0.5880(3) 0.031(2) Uani 0.5 1 d D . P C 2
O13 O -0.264370 0.562200 0.561150 0.092 Uani 0.5 1 d D . P D 1
H13A H -0.294050 0.564530 0.589850 0.110 Uiso 0.5 1 d D U P E 1
H13B H -0.305990 0.597760 0.546630 0.110 Uiso 0.5 1 d D U P F 1
O13A O 0.197590 1.032020 0.543840 0.043 Uani 0.5 1 d D . P G 2
H13C H 0.152220 1.035730 0.534420 0.051 Uiso 0.5 1 d D U P H 2
H13D H 0.191110 1.021250 0.572570 0.051 Uiso 0.5 1 d D U P I 2
O14 O -0.060260 0.939740 0.500000 0.045 Uani 1 2 d DS T P . .
H14A H -0.061250 0.899460 0.484250 0.054 Uiso 1 1 d D U . . .
O15 O 0.3059(2) 0.3059(2) 0.500000 0.0371(15) Uani 1 2 d DS T P . .
H15 H 0.305(3) 0.351(2) 0.488(2) 0.044 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 . .
O4 O 0.1810(7) 0.4648(13) 0.4539(5) 0.072(8) Uani 0.407(18) 1 d D . P A 1
O4A O 0.2230(8) 0.4062(6) 0.4231(6) 0.088(6) Uani 0.593(18) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 0.0280
-1.00 -1.00 0.00 0.0370
0.00 0.00 -1.00 0.1430
0.00 0.00 1.00 0.1440
-1.00 1.00 0.00 0.0200
1.00 -1.00 0.00 0.0320
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 Lu2 41.81(9) . . ?
O1 Lu1 O2 65.90(14) . . ?
O1 Lu1 O3 71.43(13) . . ?
O1 Lu1 O5 75.76(15) . . ?
O1 Lu1 N1 76.78(14) . . ?
O1 Lu1 N3 137.11(17) . . ?
O1 Lu1 N5 130.99(17) . . ?
O1 Lu1 N7 140.27(14) . . ?
O1 Lu1 O4 71.2(4) . . ?
O2 Lu1 Lu2 40.16(9) . . ?
O2 Lu1 O3 72.82(13) . . ?
O2 Lu1 O5 140.18(15) . . ?
O2 Lu1 N1 85.23(15) . . ?
O2 Lu1 N3 71.56(16) . . ?
O2 Lu1 N5 138.83(17) . . ?
O2 Lu1 N7 127.45(15) . . ?
O2 Lu1 O4 128.4(3) . . ?
O3 Lu1 Lu2 42.70(9) . . ?
O3 Lu1 N1 146.61(14) . . ?
O3 Lu1 N3 101.39(15) . . ?
O3 Lu1 N5 78.82(15) . . ?
O3 Lu1 N7 144.77(14) . . ?
O3 Lu1 O4 67.4(3) . . ?
O5 Lu1 Lu2 112.14(12) . . ?
O5 Lu1 O3 105.45(16) . . ?
O5 Lu1 N1 75.67(17) . . ?
O5 Lu1 N3 143.56(17) . . ?
O5 Lu1 N5 75.84(18) . . ?
O5 Lu1 N7 77.31(16) . . ?
O5 Lu1 O4 38.9(2) . . ?
N1 Lu1 Lu2 105.09(11) . . ?
N1 Lu1 N3 94.87(18) . . ?
N1 Lu1 N5 131.76(16) . . ?
N1 Lu1 N7 68.59(15) . . ?
N1 Lu1 O4 111.6(2) . . ?
N3 Lu1 Lu2 104.29(12) . . ?
N3 Lu1 N7 66.58(16) . . ?
N3 Lu1 O4 146.7(3) . . ?
N5 Lu1 Lu2 121.49(12) . . ?
N5 Lu1 N3 85.8(2) . . ?
N5 Lu1 N7 67.69(16) . . ?
N5 Lu1 O4 61.6(4) . . ?
N7 Lu1 Lu2 167.58(12) . . ?
N7 Lu1 O4 103.8(3) . . ?
O4 Lu1 Lu2 88.5(3) . . ?
O1 Lu2 Lu1 41.07(9) . . ?
O1 Lu2 O3 71.09(13) . . ?
O1 Lu2 O7 124.44(12) . . ?
O1 Lu2 O8 140.36(13) . . ?
O1 Lu2 N2 70.79(14) . . ?
O1 Lu2 N4 84.38(15) . . ?
O1 Lu2 N6 139.11(14) . . ?
O1 Lu2 N8 126.10(14) . . ?
O2 Lu2 Lu1 40.99(10) . . ?
O2 Lu2 O1 65.95(13) . . ?
O2 Lu2 O3 73.75(13) . . ?
O2 Lu2 O7 68.14(14) . . ?
O2 Lu2 O8 77.45(14) . . ?
O2 Lu2 N2 136.43(15) . . ?
O2 Lu2 N4 77.26(15) . . ?
O2 Lu2 N6 132.84(16) . . ?
O2 Lu2 N8 140.96(15) . . ?
O3 Lu2 Lu1 43.00(9) . . ?
O3 Lu2 O7 67.39(13) . . ?
O3 Lu2 O8 113.58(14) . . ?
O3 Lu2 N2 97.36(15) . . ?
O3 Lu2 N4 147.71(14) . . ?
O3 Lu2 N6 80.40(14) . . ?
O3 Lu2 N8 143.41(14) . . ?
O7 Lu2 Lu1 83.48(9) . . ?
O8 Lu2 Lu1 114.22(9) . . ?
O8 Lu2 O7 46.41(13) . . ?
O8 Lu2 N2 140.97(14) . . ?
O8 Lu2 N6 77.83(15) . . ?
O8 Lu2 N8 75.08(14) . . ?
N2 Lu2 Lu1 104.57(10) . . ?
N2 Lu2 O7 148.26(15) . . ?
N2 Lu2 N8 65.94(15) . . ?
N4 Lu2 Lu1 104.83(11) . . ?
N4 Lu2 O7 114.03(15) . . ?
N4 Lu2 O8 72.81(16) . . ?
N4 Lu2 N2 93.86(17) . . ?
N4 Lu2 N6 130.87(16) . . ?
N4 Lu2 N8 68.47(16) . . ?
N6 Lu2 Lu1 123.06(11) . . ?
N6 Lu2 O7 65.66(15) . . ?
N6 Lu2 N2 84.91(16) . . ?
N6 Lu2 N8 66.38(16) . . ?
N8 Lu2 Lu1 167.12(11) . . ?
N8 Lu2 O7 109.20(14) . . ?
Lu1 O1 Lu2 97.12(14) . . ?
C1 O1 Lu1 128.3(3) . . ?
C1 O1 Lu2 134.1(3) . . ?
Lu2 O2 Lu1 98.85(14) . . ?
C10 O2 Lu1 131.8(3) . . ?
C10 O2 Lu2 128.7(3) . . ?
Lu2 O3 Lu1 94.30(13) . . ?
C19 O3 Lu1 133.5(3) . . ?
C19 O3 Lu2 132.1(3) . . ?
N9 O5 Lu1 134.2(4) . . ?
N10 O7 Lu2 83.8(3) . . ?
N10 O8 Lu2 111.4(3) . . ?
O7 N10 O8 118.1(5) . . ?
O9 N10 O7 122.2(6) . . ?
O9 N10 O8 119.6(5) . . ?
C8 N1 Lu1 125.4(4) . . ?
C8 N1 C28 116.4(5) . . ?
C28 N1 Lu1 114.8(3) . . ?
C9 N2 Lu2 130.9(4) . . ?
C9 N2 C34 114.2(5) . . ?
C34 N2 Lu2 112.2(4) . . ?
C17 N3 Lu1 129.9(4) . . ?
C17 N3 C30 115.3(6) . . ?
C30 N3 Lu1 112.0(5) . . ?
C18 N4 Lu2 126.0(4) . . ?
C18 N4 C36 116.2(5) . . ?
C36 N4 Lu2 115.0(4) . . ?
C26 N5 Lu1 126.7(4) . . ?
C26 N5 C32 112.7(5) . . ?
C32 N5 Lu1 119.4(4) . . ?
C27 N6 Lu2 125.9(4) . . ?
C27 N6 C38 112.1(5) . . ?
C38 N6 Lu2 121.8(4) . . ?
C29 N7 Lu1 109.6(3) . . ?
C29 N7 C31 109.1(5) . . ?
C31 N7 Lu1 111.8(3) . . ?
C33 N7 Lu1 105.7(4) . . ?
C33 N7 C29 110.0(5) . . ?
C33 N7 C31 110.7(5) . . ?
C35 N8 Lu2 111.6(3) . . ?
C37 N8 Lu2 108.8(3) . . ?
C37 N8 C35 110.6(5) . . ?
C39 N8 Lu2 106.0(3) . . ?
C39 N8 C35 110.4(5) . . ?
C39 N8 C37 109.2(5) . . ?
O5 N9 O4 101.4(10) . . ?
O5 N9 O4A 120.0(8) . . ?
O6 N9 O5 124.1(7) . . ?
O6 N9 O4 119.2(8) . . ?
O1 C1 C2 122.5(5) . . ?
O1 C1 C6 120.3(5) . . ?
C6 C1 C2 117.2(5) . . ?
C1 C2 C8 124.3(5) . . ?
C3 C2 C1 119.7(5) . . ?
C3 C2 C8 116.0(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C7 120.1(6) . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C7 122.4(6) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C9 122.2(5) . . ?
C5 C6 C1 120.7(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 127.8(5) . . ?
N1 C8 H8 116.1 . . ?
C2 C8 H8 116.1 . . ?
N2 C9 C6 126.9(5) . . ?
N2 C9 H9 116.6 . . ?
C6 C9 H9 116.6 . . ?
O2 C10 C11 120.7(6) . . ?
O2 C10 C15 122.9(5) . . ?
C15 C10 C11 116.4(5) . . ?
C10 C11 C17 121.7(6) . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 C17 117.5(6) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.7(7) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 116.9(6) . . ?
C12 C13 C16 123.2(8) . . ?
C14 C13 C16 120.0(9) . . ?
C13 C14 H14 118.5 . . ?
C13 C14 C15 123.0(7) . . ?
C15 C14 H14 118.5 . . ?
C10 C15 C18 124.1(5) . . ?
C14 C15 C10 120.2(6) . . ?
C14 C15 C18 115.7(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 127.3(5) . . ?
N4 C18 H18 116.4 . . ?
C15 C18 H18 116.4 . . ?
O3 C19 C20 121.5(5) . . ?
O3 C19 C24 122.2(5) . . ?
C24 C19 C20 116.4(5) . . ?
C19 C20 C26 127.4(5) . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 C26 112.1(5) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.3(5) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C25 120.4(6) . . ?
C23 C22 C21 116.1(5) . . ?
C23 C22 C25 123.4(6) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.8(5) . . ?
C24 C23 H23 118.1 . . ?
C19 C24 C27 128.8(5) . . ?
C23 C24 C19 119.9(5) . . ?
C23 C24 C27 111.3(5) . . ?
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 129.2(5) . . ?
N5 C26 H26 115.4 . . ?
C20 C26 H26 115.4 . . ?
N6 C27 C24 129.6(5) . . ?
N6 C27 H27 115.2 . . ?
C24 C27 H27 115.2 . . ?
N1 C28 H28A 110.6 . . ?
N1 C28 H28B 110.6 . . ?
N1 C28 C29 105.8(5) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
N7 C29 C28 110.1(4) . . ?
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 110.8 . . ?
N3 C30 H30B 110.8 . . ?
N3 C30 C31 104.8(5) . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
N7 C31 C30 111.8(5) . . ?
N7 C31 H31A 109.3 . . ?
N7 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N5 C32 H32A 109.2 . . ?
N5 C32 H32B 109.2 . . ?
N5 C32 C33 112.0(5) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
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 105.9(5) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
N8 C35 C34 112.3(4) . . ?
N8 C35 H35A 109.1 . . ?
N8 C35 H35B 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
N4 C36 H36A 110.3 . . ?
N4 C36 H36B 110.3 . . ?
N4 C36 C37 106.9(5) . . ?
H36A C36 H36B 108.6 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
N8 C37 C36 109.5(5) . . ?
N8 C37 H37A 109.8 . . ?
N8 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
N6 C38 C39 110.7(5) . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
N8 C39 C38 110.6(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 126.1(15) . . ?
O10 N11 O12 120.3(15) . . ?
O12 N11 O11 113.3(16) . . ?
O10A N11A O11A 114.2(12) . . ?
O12A N11A O10A 125.3(14) . . ?
O12A N11A O11A 120.6(13) . . ?
H13A O13 H13A 0.0 . . ?
H13A O13 H13B 86.7 . . ?
H13A O13 H13B 86.7 . . ?
H13C O13A H13D 101.7 . . ?
H14A O14 H14A 104.9 . 7_466 ?
H15 O15 H15 101(6) . 7_556 ?
H16D O16 H16D 140.5 . 7_466 ?
H16D O16 H16E 109.8 . . ?
H16E O16 H16D 109.8 . 7_466 ?
N9 O4 Lu1 85.6(8) . . ?
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 Lu2 3.4395(3) . ?
Lu1 O1 2.277(3) . ?
Lu1 O2 2.283(4) . ?
Lu1 O3 2.352(4) . ?
Lu1 O5 2.309(4) . ?
Lu1 N1 2.369(5) . ?
Lu1 N3 2.411(5) . ?
Lu1 N5 2.405(5) . ?
Lu1 N7 2.619(5) . ?
Lu1 O4 3.152(18) . ?
Lu2 O1 2.311(4) . ?
Lu2 O2 2.245(4) . ?
Lu2 O3 2.339(4) . ?
Lu2 O7 2.950(5) . ?
Lu2 O8 2.372(4) . ?
Lu2 N2 2.414(5) . ?
Lu2 N4 2.365(5) . ?
Lu2 N6 2.394(5) . ?
Lu2 N8 2.648(5) . ?
O1 C1 1.313(7) . ?
O2 C10 1.325(6) . ?
O3 C19 1.340(6) . ?
O5 N9 1.263(8) . ?
O6 N9 1.187(8) . ?
O7 N10 1.246(7) . ?
O8 N10 1.276(7) . ?
O9 N10 1.227(7) . ?
N1 C8 1.273(7) . ?
N1 C28 1.475(7) . ?
N2 C9 1.285(8) . ?
N2 C34 1.478(7) . ?
N3 C17 1.274(9) . ?
N3 C30 1.475(8) . ?
N4 C18 1.283(8) . ?
N4 C36 1.462(8) . ?
N5 C26 1.271(8) . ?
N5 C32 1.496(8) . ?
N6 C27 1.281(7) . ?
N6 C38 1.493(7) . ?
N7 C29 1.486(7) . ?
N7 C31 1.503(8) . ?
N7 C33 1.467(9) . ?
N8 C35 1.497(8) . ?
N8 C37 1.485(8) . ?
N8 C39 1.461(8) . ?
N9 O4 1.299(12) . ?
N9 O4A 1.374(12) . ?
C1 C2 1.421(7) . ?
C1 C6 1.417(7) . ?
C2 C3 1.393(8) . ?
C2 C8 1.458(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(8) . ?
C4 C5 1.383(9) . ?
C4 C7 1.511(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(8) . ?
C6 C9 1.449(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.429(8) . ?
C10 C15 1.419(9) . ?
C11 C12 1.412(10) . ?
C11 C17 1.434(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(13) . ?
C13 C14 1.393(12) . ?
C13 C16 1.512(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(8) . ?
C15 C18 1.456(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.426(7) . ?
C19 C24 1.420(7) . ?
C20 C21 1.402(7) . ?
C20 C26 1.455(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(8) . ?
C22 C23 1.372(9) . ?
C22 C25 1.496(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.413(8) . ?
C24 C27 1.442(8) . ?
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 1.529(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 1.522(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.529(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.535(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O10 N11 1.235(14) . ?
O11 N11 1.284(14) . ?
O12 N11 1.245(14) . ?
O10A N11A 1.243(12) . ?
O11A N11A 1.266(12) . ?
O12A N11A 1.216(12) . ?
O13 H13A 0.9818 . ?
O13 H13A 0.9818 . ?
O13 H13B 1.0504 . ?
O13A H13C 0.8457 . ?
O13A H13D 0.8603 . ?
O14 H14A 0.8424 7_466 ?
O14 H14A 0.8425 . ?
O15 H15 0.86(3) 7_556 ?
O15 H15 0.86(3) . ?
O16 H16D 0.8197 . ?
O16 H16D 0.8197 7_466 ?
O16 H16E 0.8299 . ?
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 2.17 2.936(4) 150.6 . yes
O16 H16E O14 0.83 1.93 2.757 180.0 . 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 34.1(7) . . . . ?
Lu1 O1 C1 C6 -147.2(4) . . . . ?
Lu1 O2 C10 C11 45.1(7) . . . . ?
Lu1 O2 C10 C15 -134.0(5) . . . . ?
Lu1 O3 C19 C20 13.4(7) . . . . ?
Lu1 O3 C19 C24 -167.5(4) . . . . ?
Lu1 O5 N9 O6 -138.2(6) . . . . ?
Lu1 O5 N9 O4 -0.6(12) . . . . ?
Lu1 O5 N9 O4A 73.6(11) . . . . ?
Lu1 N1 C8 C2 -13.9(8) . . . . ?
Lu1 N1 C28 C29 -57.1(5) . . . . ?
Lu1 N3 C17 C11 -11.5(10) . . . . ?
Lu1 N3 C30 C31 -64.7(7) . . . . ?
Lu1 N5 C26 C20 20.2(10) . . . . ?
Lu1 N5 C32 C33 9.2(9) . . . . ?
Lu1 N7 C29 C28 -35.4(5) . . . . ?
Lu1 N7 C31 C30 -18.5(7) . . . . ?
Lu1 N7 C33 C32 54.3(6) . . . . ?
Lu2 O1 C1 C2 -135.9(4) . . . . ?
Lu2 O1 C1 C6 42.8(7) . . . . ?
Lu2 O2 C10 C11 -146.4(4) . . . . ?
Lu2 O2 C10 C15 34.5(7) . . . . ?
Lu2 O3 C19 C20 -170.5(4) . . . . ?
Lu2 O3 C19 C24 8.6(7) . . . . ?
Lu2 O7 N10 O8 -4.7(5) . . . . ?
Lu2 O7 N10 O9 173.2(7) . . . . ?
Lu2 O8 N10 O7 6.3(6) . . . . ?
Lu2 O8 N10 O9 -171.7(5) . . . . ?
Lu2 N2 C9 C6 -12.4(9) . . . . ?
Lu2 N2 C34 C35 -64.5(5) . . . . ?
Lu2 N4 C18 C15 -10.9(9) . . . . ?
Lu2 N4 C36 C37 -56.9(6) . . . . ?
Lu2 N6 C27 C24 12.5(8) . . . . ?
Lu2 N6 C38 C39 6.7(7) . . . . ?
Lu2 N8 C35 C34 -17.2(6) . . . . ?
Lu2 N8 C37 C36 -36.2(6) . . . . ?
Lu2 N8 C39 C38 54.2(5) . . . . ?
O1 C1 C2 C3 -175.6(5) . . . . ?
O1 C1 C2 C8 2.4(9) . . . . ?
O1 C1 C6 C5 174.6(5) . . . . ?
O1 C1 C6 C9 -4.8(8) . . . . ?
O2 C10 C11 C12 176.6(5) . . . . ?
O2 C10 C11 C17 -5.3(8) . . . . ?
O2 C10 C15 C14 -176.8(5) . . . . ?
O2 C10 C15 C18 1.4(9) . . . . ?
O3 C19 C20 C21 176.2(5) . . . . ?
O3 C19 C20 C26 -7.3(9) . . . . ?
O3 C19 C24 C23 -178.9(5) . . . . ?
O3 C19 C24 C27 -3.2(8) . . . . ?
O5 N9 O4 Lu1 0.3(6) . . . . ?
O6 N9 O4 Lu1 140.6(8) . . . . ?
N1 C28 C29 N7 60.0(6) . . . . ?
N2 C34 C35 N8 51.1(7) . . . . ?
N3 C30 C31 N7 52.2(8) . . . . ?
N4 C36 C37 N8 60.9(7) . . . . ?
N5 C32 C33 N7 -44.6(9) . . . . ?
N6 C38 C39 N8 -42.8(7) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C2 C8 N1 -12.1(9) . . . . ?
C1 C6 C9 N2 -8.1(9) . . . . ?
C2 C1 C6 C5 -6.6(8) . . . . ?
C2 C1 C6 C9 174.0(5) . . . . ?
C2 C3 C4 C5 -3.7(9) . . . . ?
C2 C3 C4 C7 178.0(6) . . . . ?
C3 C2 C8 N1 166.0(6) . . . . ?
C3 C4 C5 C6 2.7(9) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C4 C5 C6 C9 -178.1(6) . . . . ?
C5 C6 C9 N2 172.5(6) . . . . ?
C6 C1 C2 C3 5.7(8) . . . . ?
C6 C1 C2 C8 -176.3(5) . . . . ?
C7 C4 C5 C6 -178.9(6) . . . . ?
C8 N1 C28 C29 103.1(5) . . . . ?
C8 C2 C3 C4 -178.8(6) . . . . ?
C9 N2 C34 C35 99.0(6) . . . . ?
C10 C11 C12 C13 2.0(10) . . . . ?
C10 C11 C17 N3 -9.6(10) . . . . ?
C10 C15 C18 N4 -12.7(10) . . . . ?
C11 C10 C15 C14 4.1(8) . . . . ?
C11 C10 C15 C18 -177.7(5) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C13 C16 -180.0(6) . . . . ?
C12 C11 C17 N3 168.6(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C13 C14 C15 C10 -1.6(9) . . . . ?
C13 C14 C15 C18 -179.9(6) . . . . ?
C14 C15 C18 N4 165.6(6) . . . . ?
C15 C10 C11 C12 -4.3(8) . . . . ?
C15 C10 C11 C17 173.8(5) . . . . ?
C16 C13 C14 C15 179.8(6) . . . . ?
C17 N3 C30 C31 98.2(7) . . . . ?
C17 C11 C12 C13 -176.3(6) . . . . ?
C18 N4 C36 C37 105.5(6) . . . . ?
C19 C20 C21 C22 3.8(9) . . . . ?
C19 C20 C26 N5 -10.9(10) . . . . ?
C19 C24 C27 N6 -8.5(9) . . . . ?
C20 C19 C24 C23 0.3(7) . . . . ?
C20 C19 C24 C27 175.9(5) . . . . ?
C20 C21 C22 C23 -1.5(9) . . . . ?
C20 C21 C22 C25 -178.8(6) . . . . ?
C21 C20 C26 N5 165.8(6) . . . . ?
C21 C22 C23 C24 -1.3(9) . . . . ?
C22 C23 C24 C19 2.0(8) . . . . ?
C22 C23 C24 C27 -174.4(5) . . . . ?
C23 C24 C27 N6 167.5(6) . . . . ?
C24 C19 C20 C21 -2.9(8) . . . . ?
C24 C19 C20 C26 173.5(5) . . . . ?
C25 C22 C23 C24 175.8(6) . . . . ?
C26 N5 C32 C33 -158.7(7) . . . . ?
C26 C20 C21 C22 -173.2(6) . . . . ?
C27 N6 C38 C39 -168.2(5) . . . . ?
C28 N1 C8 C2 -171.7(5) . . . . ?
C29 N7 C31 C30 -139.9(6) . . . . ?
C29 N7 C33 C32 172.5(5) . . . . ?
C30 N3 C17 C11 -170.6(6) . . . . ?
C31 N7 C29 C28 87.2(5) . . . . ?
C31 N7 C33 C32 -67.0(7) . . . . ?
C32 N5 C26 C20 -172.9(7) . . . . ?
C33 N7 C29 C28 -151.2(5) . . . . ?
C33 N7 C31 C30 99.0(7) . . . . ?
C34 N2 C9 C6 -172.1(6) . . . . ?
C35 N8 C37 C36 86.7(6) . . . . ?
C35 N8 C39 C38 -66.8(6) . . . . ?
C36 N4 C18 C15 -171.0(6) . . . . ?
C37 N8 C35 C34 -138.5(5) . . . . ?
C37 N8 C39 C38 171.4(5) . . . . ?
C38 N6 C27 C24 -172.9(5) . . . . ?
C39 N8 C35 C34 100.4(6) . . . . ?
C39 N8 C37 C36 -151.6(5) . . . . ?
