#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713603.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_7713603
loop_
_publ_author_name
'Guo, Dianjun'
'Rajeshkumar, Thayalan'
'Zhu, Shan'
'Yuan, Qingbing'
'Hong, Dongjing'
'Zhou, Shuangliu'
'Zhu, Xiancui'
'Maron, Laurent'
'Wang, Shaowu'
_publ_section_title
;
 Aryl C--H bond functionalization with diphenyldiazomethane induced by
 rare-earth metal alkyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01714A
_journal_year                    2023
_chemical_formula_moiety         'C56 H49 Lu N4 O, 0.5(C7 H8)'
_chemical_formula_sum            'C59.5 H53 Lu N4 O'
_chemical_formula_weight         1015.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.7390(10)
_cell_angle_beta                 107.4760(10)
_cell_angle_gamma                117.4340(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8291(7)
_cell_length_b                   14.0855(7)
_cell_length_c                   14.6541(7)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.541
_cell_measurement_theta_min      2.410
_cell_volume                     2377.6(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_min         1.481
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.6786.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         11329
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9291
_reflns_number_total             11329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           4a'
_cod_original_formula_sum        'C59.50 H53 Lu N4 O'
_cod_database_code               7713603
_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   0.676
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C62 \\sim C61 \\sim C57 \\sim C63 \\sim C60 \\sim C58 \\sim C59: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C62, C61, C57, C63, C60, C58, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Fixed Sof: C62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5)
 C58(0.5) H58(0.5) C57(0.5) H57(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C13(H13), C17(H17), C14(H14), C35(H35), C7(H7), C3(H3), C31(H31),
 C38(H38), C32(H32), C11(H11), C15(H15), C39(H39), C52(H52), C29(H29), C48(H48),
  C8(H8), C25(H25), C33(H33), C16(H16), C2(H2), C1(H1), C34(H34), C26(H26),
 C28(H28), C49(H49), C27(H27), C42(H42), C9(H9), C10(H10), C50(H50), C46(H46),
 C51(H51), C61(H61), C60(H60), C59(H59), C58(H58), C57(H57), C43(H43), C44(H44),
  C45(H45)
5.d Fitted hexagon refined as free rotating group:
 C62(C61,C60,C59,C58,C57)
5.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.61935(2) 0.23577(2) 0.26902(2) 0.03984(5) Uani 1 1 d . . . . .
O1 O 0.5011(2) 0.05595(19) 0.27454(18) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.6573(2) 0.4211(2) 0.21185(16) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.5396(2) 0.1899(2) 0.10437(19) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.5055(2) 0.2833(2) 0.31898(18) 0.0435(6) Uani 1 1 d . . . . .
C23 C 0.6514(3) 0.4801(2) 0.3757(2) 0.0381(7) Uani 1 1 d . . . . .
N4 N 0.7431(3) 0.2021(2) 0.3678(2) 0.0581(8) Uani 1 1 d . . . . .
C36 C 0.5262(3) 0.3870(3) 0.3483(2) 0.0402(7) Uani 1 1 d . . . . .
C18 C 0.7260(2) 0.3926(2) 0.1768(2) 0.0368(6) Uani 1 1 d . . . . .
C21 C 0.7074(3) 0.4500(2) 0.3136(2) 0.0367(6) Uani 1 1 d . . . . .
C4 C 0.5707(3) 0.2554(3) 0.0374(2) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.6935(2) 0.3513(3) 0.0684(2) 0.0386(7) Uani 1 1 d . . . . .
C30 C 0.7196(3) 0.4893(3) 0.4843(2) 0.0411(7) Uani 1 1 d . . . . .
C19 C 0.8156(3) 0.4006(3) 0.2552(2) 0.0401(7) Uani 1 1 d . . . . .
H19 H 0.882804 0.395269 0.252312 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8151(3) 0.1775(3) 0.4225(3) 0.0527(9) Uani 1 1 d . . . . .
C12 C 0.7804(3) 0.3152(3) 0.0578(2) 0.0411(7) Uani 1 1 d . . . . .
C22 C 0.5529(3) 0.4248(3) 0.1520(2) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.506275 0.362444 0.100747 0.067 Uiso 1 1 calc R U . . .
H22B H 0.575533 0.489820 0.124388 0.067 Uiso 1 1 calc R U . . .
H22C H 0.508940 0.424584 0.191779 0.067 Uiso 1 1 calc R U . . .
C6 C 0.7041(3) 0.4425(3) 0.0093(2) 0.0441(7) Uani 1 1 d . . . . .
C37 C 0.4266(3) 0.3838(3) 0.3516(2) 0.0502(8) Uani 1 1 d . . . . .
H37 H 0.418440 0.442603 0.369541 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8039(3) 0.4368(2) 0.3410(2) 0.0404(7) Uani 1 1 d . . . . .
H20 H 0.861965 0.460423 0.406504 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8932(3) 0.3928(3) 0.0683(2) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.916633 0.466165 0.083922 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6614(3) 0.5924(3) 0.3625(2) 0.0457(8) Uani 1 1 d . . . . .
C17 C 0.7483(3) 0.2077(3) 0.0355(3) 0.0534(9) Uani 1 1 d . . . . .
H17 H 0.673414 0.154517 0.028770 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9709(3) 0.3626(3) 0.0559(3) 0.0567(9) Uani 1 1 d . . . . .
H14 H 1.046111 0.415451 0.063135 0.068 Uiso 1 1 calc R U . . .
C47 C 0.8838(3) 0.1387(3) 0.3854(3) 0.0529(9) Uani 1 1 d . . . . .
C35 C 0.6762(3) 0.4085(3) 0.5363(2) 0.0557(9) Uani 1 1 d . . . . .
H35 H 0.606191 0.345423 0.505475 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6758(3) 0.4197(4) -0.0913(3) 0.0596(10) Uani 1 1 d . . . . .
H7 H 0.650870 0.349999 -0.121590 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8394(3) 0.1870(3) 0.5303(3) 0.0590(9) Uani 1 1 d . . . . .
C3 C 0.4790(3) 0.2177(3) -0.0498(2) 0.0603(10) Uani 1 1 d . . . . .
H3 H 0.478135 0.247651 -0.106074 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8255(3) 0.5807(3) 0.5328(3) 0.0586(9) Uani 1 1 d . . . . .
H31 H 0.857620 0.635895 0.499296 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3399(3) 0.2749(3) 0.3228(3) 0.0591(9) Uani 1 1 d . . . . .
H38 H 0.262747 0.247590 0.317691 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8835(4) 0.5909(3) 0.6295(3) 0.0699(11) Uani 1 1 d . . . . .
H32 H 0.953992 0.653192 0.660953 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7456(3) 0.5477(3) 0.0501(3) 0.0620(10) Uani 1 1 d . . . . .
H11 H 0.768917 0.565828 0.117252 0.074 Uiso 1 1 calc R U . . .
C15 C 0.9373(3) 0.2540(4) 0.0327(3) 0.0646(10) Uani 1 1 d . . . . .
H15 H 0.989403 0.233438 0.024048 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3890(3) 0.2162(3) 0.3034(3) 0.0534(9) Uani 1 1 d . . . . .
H39 H 0.349652 0.141302 0.282686 0.064 Uiso 1 1 calc R U . . .
C52 C 0.8588(4) 0.1161(3) 0.2854(3) 0.0680(11) Uani 1 1 d . . . . .
H52 H 0.797209 0.121330 0.242434 0.082 Uiso 1 1 calc R U . . .
C29 C 0.6170(3) 0.6365(3) 0.4138(3) 0.0591(9) Uani 1 1 d . . . . .
H29 H 0.577310 0.595461 0.452804 0.071 Uiso 1 1 calc R U . . .
C48 C 0.9771(3) 0.1303(3) 0.4473(3) 0.0664(11) Uani 1 1 d . . . . .
H48 H 0.995636 0.144840 0.514274 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6849(4) 0.5016(5) -0.1462(3) 0.0791(14) Uani 1 1 d . . . . .
H8 H 0.664154 0.485425 -0.213245 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7232(4) 0.6586(3) 0.3088(3) 0.0642(10) Uani 1 1 d . . . . .
H25 H 0.756756 0.633251 0.275494 0.077 Uiso 1 1 calc R U . . .
C33 C 0.8389(4) 0.5104(4) 0.6803(3) 0.0716(12) Uani 1 1 d . . . . .
H33 H 0.878693 0.517319 0.745836 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8268(4) 0.1771(3) 0.0227(3) 0.0671(11) Uani 1 1 d . . . . .
H16 H 0.803735 0.103820 0.007294 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3878(3) 0.1255(4) -0.0367(3) 0.0733(12) Uani 1 1 d . . . . .
H2 H 0.314632 0.082134 -0.083052 0.088 Uiso 1 1 calc R U . . .
C1 C 0.4253(3) 0.1111(3) 0.0554(3) 0.0609(10) Uani 1 1 d . . . . .
H1 H 0.380434 0.055571 0.082668 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7356(4) 0.4202(4) 0.6334(3) 0.0729(12) Uani 1 1 d . . . . .
H34 H 0.704334 0.365379 0.667498 0.088 Uiso 1 1 calc R U . . .
C53 C 0.4880(4) 0.0286(4) 0.3679(3) 0.0723(12) Uani 1 1 d . . . . .
H53A H 0.423424 0.034395 0.375215 0.087 Uiso 1 1 calc R U . . .
H53B H 0.558024 0.077438 0.421334 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7364(5) 0.7612(4) 0.3032(3) 0.0824(14) Uani 1 1 d . . . . .
H26 H 0.778123 0.803656 0.266140 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6302(4) 0.7388(4) 0.4083(3) 0.0757(12) Uani 1 1 d . . . . .
H28 H 0.599438 0.766162 0.443040 0.091 Uiso 1 1 calc R U . . .
C49 C 1.0425(4) 0.1007(4) 0.4107(4) 0.0879(14) Uani 1 1 d . . . . .
H49 H 1.105046 0.096206 0.452995 0.105 Uiso 1 1 calc R U . . .
C27 C 0.6892(4) 0.8009(4) 0.3514(3) 0.0821(14) Uani 1 1 d . . . . .
H27 H 0.696589 0.869443 0.346032 0.098 Uiso 1 1 calc R U . . .
C42 C 0.8109(4) 0.0949(4) 0.5728(4) 0.0860(14) Uani 1 1 d . . . . .
H42 H 0.777884 0.027003 0.534811 0.103 Uiso 1 1 calc R U . . .
C9 C 0.7236(4) 0.6052(5) -0.1032(4) 0.0851(15) Uani 1 1 d . . . . .
H9 H 0.729048 0.659132 -0.140525 0.102 Uiso 1 1 calc R U . . .
C56 C 0.5086(4) -0.0322(3) 0.2277(3) 0.0770(13) Uani 1 1 d . . . . .
H56A H 0.588596 -0.016604 0.245985 0.092 Uiso 1 1 calc R U . . .
H56B H 0.476150 -0.042186 0.157482 0.092 Uiso 1 1 calc R U . . .
C55 C 0.4401(5) -0.1296(4) 0.2637(4) 0.0858(14) Uani 1 1 d . . . . .
H55A H 0.464572 -0.183547 0.260260 0.103 Uiso 1 1 calc R U . . .
H55B H 0.357918 -0.161773 0.226618 0.103 Uiso 1 1 calc R U . . .
C54 C 0.4661(5) -0.0860(4) 0.3670(4) 0.0947(16) Uani 1 1 d . . . . .
H54A H 0.400764 -0.128599 0.387853 0.114 Uiso 1 1 calc R U . . .
H54B H 0.533911 -0.087664 0.409794 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7541(4) 0.6281(4) -0.0053(4) 0.0860(14) Uani 1 1 d . . . . .
H10 H 0.780982 0.698404 0.024819 0.103 Uiso 1 1 calc R U . . .
C50 C 1.0156(5) 0.0781(5) 0.3130(5) 0.0992(17) Uani 1 1 d . . . . .
H50 H 1.058990 0.056959 0.288730 0.119 Uiso 1 1 calc R U . . .
C46 C 0.8905(5) 0.2860(4) 0.5881(4) 0.1032(18) Uani 1 1 d . . . . .
H46 H 0.909350 0.347752 0.559688 0.124 Uiso 1 1 calc R U . . .
C51 C 0.9242(4) 0.0863(4) 0.2494(4) 0.0879(14) Uani 1 1 d . . . . .
H51 H 0.906778 0.071679 0.182685 0.105 Uiso 1 1 calc R U . . .
C62 C 0.046(3) 0.068(3) -0.075(2) 0.107(5) Uani 0.5 1 d G U P A -1
C61 C -0.071(3) -0.003(3) -0.096(2) 0.103(5) Uani 0.5 1 d G U P A -1
H61 H -0.124867 -0.010056 -0.155933 0.124 Uiso 0.5 1 calc R U P A -1
C60 C -0.109(2) -0.065(3) -0.029(2) 0.086(4) Uani 0.5 1 d G U P A -1
H60 H -0.187455 -0.113302 -0.042701 0.103 Uiso 0.5 1 calc R U P A -1
C59 C -0.029(2) -0.055(3) 0.061(2) 0.085(3) Uani 0.5 1 d G U P A -1
H59 H -0.054003 -0.096868 0.105926 0.102 Uiso 0.5 1 calc R U P A -1
C58 C 0.089(2) 0.016(3) 0.082(2) 0.100(5) Uani 0.5 1 d G U P A -1
H58 H 0.142039 0.022811 0.141322 0.120 Uiso 0.5 1 calc R U P A -1
C57 C 0.126(3) 0.078(3) 0.014(2) 0.106(6) Uani 0.5 1 d G U P A -1
H57 H 0.204629 0.126058 0.028091 0.127 Uiso 0.5 1 calc R U P A -1
C43 C 0.8320(5) 0.1046(6) 0.6734(5) 0.114(2) Uani 1 1 d . . . . .
H43 H 0.810220 0.042951 0.702084 0.137 Uiso 1 1 calc R U . . .
C44 C 0.8859(7) 0.2074(8) 0.7295(5) 0.132(3) Uani 1 1 d . . . . .
H44 H 0.901966 0.214485 0.796369 0.158 Uiso 1 1 calc R U . . .
C45 C 0.9154(7) 0.2975(6) 0.6879(4) 0.137(3) Uani 1 1 d . . . . .
H45 H 0.951724 0.366053 0.725756 0.164 Uiso 1 1 calc R U . . .
C63 C 0.0929(15) 0.1432(14) -0.1428(12) 0.185(7) Uani 0.5 1 d . U P A -1
H63A H 0.039054 0.113576 -0.208132 0.278 Uiso 0.5 1 calc R U P A -1
H63B H 0.166222 0.150005 -0.139703 0.278 Uiso 0.5 1 calc R U P A -1
H63C H 0.103193 0.213521 -0.123243 0.278 Uiso 0.5 1 calc R U P A -1
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_
_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 N3 153.24(8) . . ?
O1 Lu1 C18 152.16(9) . . ?
O1 Lu1 C21 154.66(9) . . ?
O1 Lu1 C19 153.11(9) . . ?
O1 Lu1 C20 154.86(9) . . ?
N3 Lu1 C18 30.71(8) . . ?
N3 Lu1 C21 30.82(8) . . ?
N3 Lu1 C19 49.79(8) . . ?
N3 Lu1 C20 49.76(8) . . ?
N2 Lu1 O1 87.44(9) . . ?
N2 Lu1 N3 76.24(8) . . ?
N2 Lu1 C18 66.26(9) . . ?
N2 Lu1 C21 107.06(9) . . ?
N2 Lu1 C19 90.45(9) . . ?
N2 Lu1 C20 116.07(9) . . ?
N1 Lu1 O1 89.72(9) . . ?
N1 Lu1 N3 75.19(8) . . ?
N1 Lu1 N2 106.56(9) . . ?
N1 Lu1 C18 105.88(9) . . ?
N1 Lu1 C21 66.52(9) . . ?
N1 Lu1 C19 116.48(9) . . ?
N1 Lu1 C20 91.68(9) . . ?
N4 Lu1 O1 79.76(10) . . ?
N4 Lu1 N3 126.95(10) . . ?
N4 Lu1 N2 129.70(11) . . ?
N4 Lu1 N1 121.64(11) . . ?
N4 Lu1 C18 109.46(10) . . ?
N4 Lu1 C21 104.62(10) . . ?
N4 Lu1 C19 81.08(10) . . ?
N4 Lu1 C20 78.17(10) . . ?
C18 Lu1 C19 29.53(9) . . ?
C18 Lu1 C20 49.80(9) . . ?
C21 Lu1 C18 50.53(9) . . ?
C21 Lu1 C19 50.03(9) . . ?
C21 Lu1 C20 29.62(9) . . ?
C20 Lu1 C19 30.69(9) . . ?
C53 O1 Lu1 118.2(2) . . ?
C53 O1 C56 106.9(3) . . ?
C56 O1 Lu1 120.8(2) . . ?
C18 N3 Lu1 76.91(16) . . ?
C18 N3 C21 108.6(2) . . ?
C18 N3 C22 125.8(2) . . ?
C21 N3 Lu1 76.45(16) . . ?
C21 N3 C22 125.6(2) . . ?
C22 N3 Lu1 115.25(19) . . ?
C4 N2 Lu1 127.3(2) . . ?
C4 N2 C1 104.7(3) . . ?
C1 N2 Lu1 123.3(2) . . ?
C36 N1 Lu1 128.08(19) . . ?
C39 N1 Lu1 125.3(2) . . ?
C39 N1 C36 105.0(3) . . ?
C36 C23 C30 109.6(2) . . ?
C36 C23 C24 114.2(3) . . ?
C21 C23 C36 107.0(2) . . ?
C21 C23 C30 108.1(2) . . ?
C21 C23 C24 110.5(3) . . ?
C24 C23 C30 107.2(2) . . ?
C40 N4 Lu1 176.5(3) . . ?
N1 C36 C23 117.3(2) . . ?
C37 C36 N1 110.5(3) . . ?
C37 C36 C23 132.1(3) . . ?
N3 C18 Lu1 72.39(16) . . ?
N3 C18 C5 122.7(2) . . ?
C5 C18 Lu1 112.97(19) . . ?
C19 C18 Lu1 76.55(18) . . ?
C19 C18 N3 107.9(2) . . ?
C19 C18 C5 129.2(3) . . ?
N3 C21 Lu1 72.73(16) . . ?
N3 C21 C23 122.4(3) . . ?
C23 C21 Lu1 112.41(19) . . ?
C20 C21 Lu1 76.64(18) . . ?
C20 C21 N3 107.5(2) . . ?
C20 C21 C23 130.0(3) . . ?
N2 C4 C5 118.2(3) . . ?
N2 C4 C3 110.3(3) . . ?
C3 C4 C5 131.4(3) . . ?
C18 C5 C12 108.6(2) . . ?
C4 C5 C18 105.6(2) . . ?
C4 C5 C12 111.2(3) . . ?
C4 C5 C6 113.3(2) . . ?
C6 C5 C18 110.8(3) . . ?
C6 C5 C12 107.2(2) . . ?
C35 C30 C23 121.6(3) . . ?
C35 C30 C31 117.6(3) . . ?
C31 C30 C23 120.8(3) . . ?
Lu1 C19 H19 125.7 . . ?
C18 C19 Lu1 73.92(18) . . ?
C18 C19 H19 125.7 . . ?
C18 C19 C20 107.7(3) . . ?
C20 C19 Lu1 74.39(17) . . ?
C20 C19 H19 125.7 . . ?
N4 C40 C47 123.0(3) . . ?
N4 C40 C41 121.7(3) . . ?
C41 C40 C47 115.4(3) . . ?
C13 C12 C5 120.0(3) . . ?
C17 C12 C5 121.6(3) . . ?
C17 C12 C13 118.4(3) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C6 C5 119.1(3) . . ?
C11 C6 C5 123.6(3) . . ?
C11 C6 C7 117.2(3) . . ?
C36 C37 H37 126.8 . . ?
C36 C37 C38 106.5(3) . . ?
C38 C37 H37 126.8 . . ?
Lu1 C20 H20 125.4 . . ?
C21 C20 Lu1 73.74(17) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 H20 125.4 . . ?
C19 C20 Lu1 74.93(17) . . ?
C19 C20 H20 125.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C29 C24 C23 120.1(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 C29 116.5(3) . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C52 C47 C40 119.7(3) . . ?
C48 C47 C40 122.5(4) . . ?
C48 C47 C52 117.7(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C42 C41 C40 120.3(4) . . ?
C46 C41 C40 120.9(4) . . ?
C46 C41 C42 118.8(4) . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.3(3) . . ?
C2 C3 H3 126.8 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C37 C38 H38 126.3 . . ?
C39 C38 C37 107.5(3) . . ?
C39 C38 H38 126.3 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C6 C11 H11 118.9 . . ?
C6 C11 C10 122.2(4) . . ?
C10 C11 H11 118.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
N1 C39 H39 124.7 . . ?
C38 C39 N1 110.6(3) . . ?
C38 C39 H39 124.7 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.0(4) . . ?
C51 C52 H52 119.5 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.7(4) . . ?
C28 C29 H29 119.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C3 C2 H2 126.3 . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 H2 126.3 . . ?
N2 C1 H1 124.4 . . ?
C2 C1 N2 111.2(3) . . ?
C2 C1 H1 124.4 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(4) . . ?
C33 C34 H34 119.4 . . ?
O1 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
O1 C53 C54 106.5(3) . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(4) . . ?
C10 C9 H9 120.5 . . ?
O1 C56 H56A 110.8 . . ?
O1 C56 H56B 110.8 . . ?
O1 C56 C55 104.7(3) . . ?
H56A C56 H56B 108.9 . . ?
C55 C56 H56A 110.8 . . ?
C55 C56 H56B 110.8 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C56 C55 C54 103.3(4) . . ?
H55A C55 H55B 109.1 . . ?
C54 C55 H55A 111.1 . . ?
C54 C55 H55B 111.1 . . ?
C53 C54 C55 105.4(4) . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(5) . . ?
C51 C50 H50 119.8 . . ?
C41 C46 H46 118.9 . . ?
C41 C46 C45 122.2(5) . . ?
C45 C46 H46 118.9 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 C63 123.1(15) . . ?
C57 C62 C63 116.8(15) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C62 C57 H57 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 H57 120.0 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.1(6) . . ?
C44 C45 H45 120.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
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 O1 2.316(2) . ?
Lu1 N3 2.617(2) . ?
Lu1 N2 2.272(3) . ?
Lu1 N1 2.262(3) . ?
Lu1 N4 2.127(3) . ?
Lu1 C18 2.675(3) . ?
Lu1 C21 2.665(3) . ?
Lu1 C19 2.707(3) . ?
Lu1 C20 2.700(3) . ?
O1 C53 1.467(4) . ?
O1 C56 1.471(4) . ?
N3 C18 1.402(4) . ?
N3 C21 1.404(4) . ?
N3 C22 1.471(4) . ?
N2 C4 1.382(4) . ?
N2 C1 1.388(4) . ?
N1 C36 1.386(4) . ?
N1 C39 1.383(4) . ?
C23 C36 1.535(4) . ?
C23 C21 1.525(4) . ?
C23 C30 1.555(4) . ?
C23 C24 1.542(4) . ?
N4 C40 1.265(4) . ?
C36 C37 1.374(4) . ?
C18 C5 1.540(4) . ?
C18 C19 1.372(4) . ?
C21 C20 1.372(4) . ?
C4 C5 1.525(4) . ?
C4 C3 1.383(4) . ?
C5 C12 1.549(4) . ?
C5 C6 1.533(4) . ?
C30 C35 1.381(5) . ?
C30 C31 1.386(5) . ?
C19 H19 0.9800 . ?
C19 C20 1.431(4) . ?
C40 C47 1.508(5) . ?
C40 C41 1.504(5) . ?
C12 C13 1.389(4) . ?
C12 C17 1.371(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 C7 1.399(5) . ?
C6 C11 1.367(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(5) . ?
C20 H20 0.9800 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(5) . ?
C24 C29 1.395(5) . ?
C24 C25 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.397(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C47 C52 1.396(5) . ?
C47 C48 1.394(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.395(6) . ?
C41 C42 1.386(6) . ?
C41 C46 1.365(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.399(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(5) . ?
C39 H39 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.374(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(6) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.348(5) . ?
C1 H1 0.9300 . ?
C34 H34 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.498(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.357(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.360(7) . ?
C27 H27 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.407(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.475(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.498(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C10 H10 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.381(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.386(7) . ?
C51 H51 0.9300 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C62 C63 1.52(3) . ?
C61 H61 0.9300 . ?
C61 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.392(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.357(10) . ?
C45 H45 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
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 C53 C54 -150.4(3) . . . . ?
Lu1 O1 C56 C55 168.5(3) . . . . ?
Lu1 N3 C18 C5 106.4(3) . . . . ?
Lu1 N3 C18 C19 -69.0(2) . . . . ?
Lu1 N3 C21 C23 -106.0(3) . . . . ?
Lu1 N3 C21 C20 69.4(2) . . . . ?
Lu1 N2 C4 C5 24.4(4) . . . . ?
Lu1 N2 C4 C3 -156.4(2) . . . . ?
Lu1 N2 C1 C2 158.0(3) . . . . ?
Lu1 N1 C36 C23 -17.1(4) . . . . ?
Lu1 N1 C36 C37 166.1(2) . . . . ?
Lu1 N1 C39 C38 -166.5(2) . . . . ?
Lu1 C18 C5 C4 29.1(3) . . . . ?
Lu1 C18 C5 C12 -90.3(2) . . . . ?
Lu1 C18 C5 C6 152.21(19) . . . . ?
Lu1 C18 C19 C20 -67.3(2) . . . . ?
Lu1 C21 C20 C19 67.6(2) . . . . ?
Lu1 C19 C20 C21 -66.8(2) . . . . ?
O1 C53 C54 C55 -12.7(5) . . . . ?
O1 C56 C55 C54 -36.8(5) . . . . ?
N3 C18 C5 C4 -54.1(4) . . . . ?
N3 C18 C5 C12 -173.5(3) . . . . ?
N3 C18 C5 C6 69.0(4) . . . . ?
N3 C18 C19 Lu1 66.2(2) . . . . ?
N3 C18 C19 C20 -1.1(4) . . . . ?
N3 C21 C20 Lu1 -66.8(2) . . . . ?
N3 C21 C20 C19 0.8(3) . . . . ?
N2 C4 C5 C18 -34.5(4) . . . . ?
N2 C4 C5 C12 83.2(3) . . . . ?
N2 C4 C5 C6 -155.9(3) . . . . ?
N2 C4 C3 C2 0.0(4) . . . . ?
N1 C36 C37 C38 -0.5(4) . . . . ?
C23 C36 C37 C38 -176.6(3) . . . . ?
C23 C21 C20 Lu1 108.2(3) . . . . ?
C23 C21 C20 C19 175.7(3) . . . . ?
C23 C30 C35 C34 -177.3(3) . . . . ?
C23 C30 C31 C32 177.4(3) . . . . ?
C23 C24 C29 C28 176.1(3) . . . . ?
C23 C24 C25 C26 -176.0(4) . . . . ?
N4 C40 C47 C52 -7.8(5) . . . . ?
N4 C40 C47 C48 168.3(4) . . . . ?
N4 C40 C41 C42 115.2(4) . . . . ?
N4 C40 C41 C46 -65.4(6) . . . . ?
C36 N1 C39 C38 -0.4(4) . . . . ?
C36 C23 C21 Lu1 -30.0(3) . . . . ?
C36 C23 C21 N3 53.2(4) . . . . ?
C36 C23 C21 C20 -121.1(3) . . . . ?
C36 C23 C30 C35 13.0(4) . . . . ?
C36 C23 C30 C31 -165.7(3) . . . . ?
C36 C23 C24 C29 60.1(4) . . . . ?
C36 C23 C24 C25 -126.6(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C18 N3 C21 Lu1 -70.9(2) . . . . ?
C18 N3 C21 C23 -176.9(3) . . . . ?
C18 N3 C21 C20 -1.5(3) . . . . ?
C18 C5 C12 C13 -73.8(4) . . . . ?
C18 C5 C12 C17 108.0(3) . . . . ?
C18 C5 C6 C7 -178.7(3) . . . . ?
C18 C5 C6 C11 4.7(4) . . . . ?
C18 C19 C20 Lu1 67.0(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C21 N3 C18 Lu1 70.61(19) . . . . ?
C21 N3 C18 C5 177.0(3) . . . . ?
C21 N3 C18 C19 1.7(3) . . . . ?
C21 C23 C36 N1 31.1(3) . . . . ?
C21 C23 C36 C37 -153.0(3) . . . . ?
C21 C23 C30 C35 -103.4(3) . . . . ?
C21 C23 C30 C31 78.0(4) . . . . ?
C21 C23 C24 C29 -179.2(3) . . . . ?
C21 C23 C24 C25 -5.9(4) . . . . ?
C4 N2 C1 C2 0.8(4) . . . . ?
C4 C5 C12 C13 170.3(3) . . . . ?
C4 C5 C12 C17 -7.8(4) . . . . ?
C4 C5 C6 C7 -60.2(4) . . . . ?
C4 C5 C6 C11 123.2(3) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C5 C18 C19 Lu1 -108.8(3) . . . . ?
C5 C18 C19 C20 -176.1(3) . . . . ?
C5 C4 C3 C2 179.0(4) . . . . ?
C5 C12 C13 C14 -177.8(3) . . . . ?
C5 C12 C17 C16 177.6(3) . . . . ?
C5 C6 C7 C8 180.0(3) . . . . ?
C5 C6 C11 C10 180.0(4) . . . . ?
C30 C23 C36 N1 -85.9(3) . . . . ?
C30 C23 C36 C37 90.0(4) . . . . ?
C30 C23 C21 Lu1 88.0(2) . . . . ?
C30 C23 C21 N3 171.2(3) . . . . ?
C30 C23 C21 C20 -3.1(4) . . . . ?
C30 C23 C24 C29 -61.6(4) . . . . ?
C30 C23 C24 C25 111.8(4) . . . . ?
C30 C35 C34 C33 -1.1(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C19 C18 C5 C4 120.3(3) . . . . ?
C19 C18 C5 C12 0.9(4) . . . . ?
C19 C18 C5 C6 -116.7(4) . . . . ?
C40 C47 C52 C51 176.5(4) . . . . ?
C40 C47 C48 C49 -176.1(4) . . . . ?
C40 C41 C42 C43 -178.9(4) . . . . ?
C40 C41 C46 C45 -179.1(5) . . . . ?
C12 C5 C6 C7 63.0(4) . . . . ?
C12 C5 C6 C11 -113.7(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C12 C17 C16 C15 0.3(6) . . . . ?
C22 N3 C18 Lu1 -111.9(3) . . . . ?
C22 N3 C18 C5 -5.4(5) . . . . ?
C22 N3 C18 C19 179.2(3) . . . . ?
C22 N3 C21 Lu1 111.5(3) . . . . ?
C22 N3 C21 C23 5.5(5) . . . . ?
C22 N3 C21 C20 -179.0(3) . . . . ?
C6 C5 C12 C13 45.9(4) . . . . ?
C6 C5 C12 C17 -132.2(3) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C6 C11 C10 C9 -1.6(7) . . . . ?
C37 C38 C39 N1 0.1(4) . . . . ?
C13 C12 C17 C16 -0.6(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C24 C23 C36 N1 153.8(3) . . . . ?
C24 C23 C36 C37 -30.3(5) . . . . ?
C24 C23 C21 Lu1 -154.90(19) . . . . ?
C24 C23 C21 N3 -71.7(3) . . . . ?
C24 C23 C21 C20 114.0(4) . . . . ?
C24 C23 C30 C35 137.5(3) . . . . ?
C24 C23 C30 C31 -41.2(4) . . . . ?
C24 C29 C28 C27 -0.3(7) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C17 C12 C13 C14 0.5(5) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C47 C40 C41 C42 -65.8(5) . . . . ?
C47 C40 C41 C46 113.6(5) . . . . ?
C47 C52 C51 C50 0.2(7) . . . . ?
C47 C48 C49 C50 -0.7(8) . . . . ?
C35 C30 C31 C32 -1.3(6) . . . . ?
C7 C6 C11 C10 3.3(6) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C41 C40 C47 C52 173.2(3) . . . . ?
C41 C40 C47 C48 -10.7(5) . . . . ?
C41 C42 C43 C44 -2.7(8) . . . . ?
C41 C46 C45 C44 -1.3(11) . . . . ?
C3 C4 C5 C18 146.6(4) . . . . ?
C3 C4 C5 C12 -95.8(4) . . . . ?
C3 C4 C5 C6 25.1(5) . . . . ?
C3 C2 C1 N2 -0.9(5) . . . . ?
C31 C30 C35 C34 1.4(6) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C11 C6 C7 C8 -3.2(5) . . . . ?
C39 N1 C36 C23 177.3(3) . . . . ?
C39 N1 C36 C37 0.6(3) . . . . ?
C52 C47 C48 C49 0.1(6) . . . . ?
C29 C24 C25 C26 -2.4(6) . . . . ?
C29 C28 C27 C26 -1.8(7) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C48 C49 C50 C51 1.1(9) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C25 C24 C29 C28 2.4(6) . . . . ?
C25 C26 C27 C28 1.7(8) . . . . ?
C1 N2 C4 C5 -179.7(3) . . . . ?
C1 N2 C4 C3 -0.5(4) . . . . ?
C53 O1 C56 C55 29.5(5) . . . . ?
C49 C50 C51 C52 -0.9(9) . . . . ?
C42 C41 C46 C45 0.3(8) . . . . ?
C42 C43 C44 C45 1.7(10) . . . . ?
C56 O1 C53 C54 -10.2(5) . . . . ?
C56 C55 C54 C53 30.4(6) . . . . ?
C46 C41 C42 C43 1.7(7) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C43 C44 C45 C46 0.3(12) . . . . ?
C63 C62 C61 C60 -176(2) . . . . ?
C63 C62 C57 C58 176(2) . . . . ?
