#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713612.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_7713612
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 H52 Lu N5 Si'
_chemical_formula_sum            'C56 H52 Lu N5 Si'
_chemical_formula_weight         998.08
_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             2022-04-12
_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                97.7980(10)
_cell_angle_beta                 96.3490(10)
_cell_angle_gamma                111.5590(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8724(6)
_cell_length_b                   13.1419(7)
_cell_length_c                   18.0651(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.565
_cell_measurement_theta_min      2.167
_cell_volume                     2342.1(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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         1.155
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1107 before and 0.0492 after correction. The Ratio of minimum to maximum transmission is 0.6007. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+0.0142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7831
_reflns_number_total             10573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           3a'
_cod_database_code               7713612
_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   0.670
_shelx_estimated_absorpt_t_min   0.646
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
1.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C13(H13), C17(H17), C16(H16), C1(H1), C52(H52), C7(H7),
 C31(H31), C15(H15), C9(H9), C14(H14), C2(H2), C39(H39), C37(H37), C10(H10),
 C8(H8), C48(H48), C35(H35), C26(H26), C41(H41), C45(H45), C25(H25), C51(H51),
 C32(H32), C38(H38), C33(H33), C42(H42), C29(H29), C50(H50), C34(H34), C49(H49),
  C44(H44), C27(H27), C43(H43), C28(H28)
1.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C)
;
_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 0.68480(2) 0.64183(2) 0.26215(2) 0.04224(7) Uani 1 1 d . . . . .
Si1 Si 1.14108(14) 0.82551(14) 0.27134(9) 0.0699(4) Uani 1 1 d . . . . .
N3 N 0.4746(3) 0.5887(2) 0.33120(18) 0.0332(7) Uani 1 1 d . . . . .
N5 N 0.8026(3) 0.7445(3) 0.1851(2) 0.0454(9) Uani 1 1 d . . . . .
N2 N 0.7747(3) 0.6657(3) 0.3836(2) 0.0471(9) Uani 1 1 d . . . . .
N1 N 0.5698(4) 0.4622(3) 0.2100(2) 0.0479(9) Uani 1 1 d . . . . .
N4 N 0.8654(4) 0.6828(3) 0.2142(2) 0.0497(9) Uani 1 1 d . . . . .
C21 C 0.4185(4) 0.5741(3) 0.2551(2) 0.0384(9) Uani 1 1 d . . . . .
C18 C 0.5448(4) 0.7017(3) 0.3607(2) 0.0340(9) Uani 1 1 d . . . . .
C19 C 0.5372(4) 0.7572(3) 0.3016(2) 0.0415(10) Uani 1 1 d . . . . .
H19 H 0.565835 0.838135 0.306925 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6272(4) 0.7504(3) 0.4402(2) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.3382(4) 0.4608(3) 0.2039(2) 0.0397(10) Uani 1 1 d . . . . .
C22 C 0.4623(4) 0.4972(3) 0.3729(2) 0.0411(10) Uani 1 1 d . . . . .
H22A H 0.442219 0.429476 0.337490 0.062 Uiso 1 1 calc GR . . . .
H22B H 0.391263 0.487655 0.401893 0.062 Uiso 1 1 calc GR . . . .
H22C H 0.545247 0.515059 0.406469 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.4592(4) 0.6782(3) 0.2359(2) 0.0408(10) Uani 1 1 d . . . . .
H20 H 0.424666 0.695533 0.188860 0.049 Uiso 1 1 calc R . . . .
C4 C 0.7307(4) 0.6971(3) 0.4482(2) 0.0391(10) Uani 1 1 d . . . . .
C36 C 0.4333(5) 0.3988(3) 0.1968(2) 0.0459(11) Uani 1 1 d . . . . .
C30 C 0.2958(4) 0.4872(3) 0.1255(2) 0.0430(10) Uani 1 1 d . . . . .
C6 C 0.5430(4) 0.7344(3) 0.5034(2) 0.0397(10) Uani 1 1 d . . . . .
C46 C 0.8307(4) 0.8138(4) 0.1383(3) 0.0495(11) Uani 1 1 d . . . . .
C47 C 0.9406(4) 0.8418(4) 0.0928(3) 0.0514(12) Uani 1 1 d . . . . .
C12 C 0.6953(4) 0.8778(3) 0.4427(2) 0.0404(10) Uani 1 1 d . . . . .
C3 C 0.7973(4) 0.6769(3) 0.5099(3) 0.0481(11) Uani 1 1 d . . . . .
H3 H 0.786494 0.691202 0.560070 0.058 Uiso 1 1 calc R . . . .
C40 C 0.7316(5) 0.8669(4) 0.1274(3) 0.0551(12) Uani 1 1 d . . . . .
C11 C 0.4063(4) 0.6776(3) 0.4909(3) 0.0480(11) Uani 1 1 d . . . . .
H11 H 0.360735 0.645302 0.441522 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8284(4) 0.9294(4) 0.4366(3) 0.0521(12) Uani 1 1 d . . . . .
H13 H 0.882596 0.888746 0.434612 0.063 Uiso 1 1 calc R . . . .
C17 C 0.6182(5) 0.9415(3) 0.4467(3) 0.0493(11) Uani 1 1 d . . . . .
H17 H 0.528889 0.908485 0.452214 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6717(5) 1.0530(4) 0.4425(3) 0.0577(13) Uani 1 1 d . . . . .
H16 H 0.618110 1.094216 0.444322 0.069 Uiso 1 1 calc R . . . .
C1 C 0.8691(4) 0.6245(4) 0.4072(3) 0.0558(12) Uani 1 1 d . . . . .
H1 H 0.915487 0.596504 0.375280 0.067 Uiso 1 1 calc R . . . .
C52 C 1.0260(5) 0.9527(4) 0.0985(3) 0.0642(14) Uani 1 1 d . . . . .
H52 H 1.015285 1.008177 0.131699 0.077 Uiso 1 1 calc R . . . .
C7 C 0.6063(5) 0.7842(4) 0.5777(3) 0.0560(12) Uani 1 1 d . . . . .
H7 H 0.698614 0.824978 0.587864 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2086(4) 0.3972(4) 0.2327(3) 0.0490(11) Uani 1 1 d . . . . .
C53 C 1.0056(4) 0.6993(4) 0.2076(3) 0.0584(13) Uani 1 1 d . . . . .
H53A H 1.016284 0.704209 0.155420 0.070 Uiso 1 1 calc R . . . .
H53B H 1.019817 0.633593 0.218020 0.070 Uiso 1 1 calc R . . . .
C31 C 0.1968(5) 0.5277(4) 0.1159(3) 0.0617(13) Uani 1 1 d . . . . .
H31 H 0.148946 0.532206 0.154983 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8036(5) 1.1030(4) 0.4358(3) 0.0657(14) Uani 1 1 d . . . . .
H15 H 0.839642 1.178053 0.432717 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3984(7) 0.7143(4) 0.6228(3) 0.0688(16) Uani 1 1 d . . . . .
H9 H 0.350143 0.705851 0.662560 0.083 Uiso 1 1 calc R . . . .
C14 C 0.8823(5) 1.0426(4) 0.4335(3) 0.0645(14) Uani 1 1 d . . . . .
H14 H 0.972367 1.077122 0.429915 0.077 Uiso 1 1 calc R . . . .
C2 C 0.8847(5) 0.6306(4) 0.4829(3) 0.0579(13) Uani 1 1 d . . . . .
H2 H 0.942752 0.608176 0.511880 0.070 Uiso 1 1 calc R . . . .
C39 C 0.6295(6) 0.3880(4) 0.1927(3) 0.0583(13) Uani 1 1 d . . . . .
H39 H 0.721693 0.407579 0.196744 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4119(6) 0.2907(4) 0.1720(3) 0.0743(16) Uani 1 1 d . . . . .
H37 H 0.328878 0.231243 0.159183 0.089 Uiso 1 1 calc R . . . .
C10 C 0.3345(5) 0.6672(4) 0.5502(3) 0.0603(13) Uani 1 1 d . . . . .
H10 H 0.241999 0.627703 0.540275 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5347(7) 0.7744(4) 0.6370(3) 0.0687(15) Uani 1 1 d . . . . .
H8 H 0.578836 0.808401 0.686336 0.082 Uiso 1 1 calc R . . . .
C48 C 0.9578(6) 0.7626(5) 0.0411(3) 0.0690(15) Uani 1 1 d . . . . .
H48 H 0.901141 0.688050 0.035134 0.083 Uiso 1 1 calc R . . . .
C35 C 0.3584(5) 0.4754(5) 0.0655(3) 0.0744(16) Uani 1 1 d . . . . .
H35 H 0.423060 0.444798 0.069232 0.089 Uiso 1 1 calc R . . . .
C26 C 0.0378(5) 0.3924(5) 0.3079(3) 0.0756(16) Uani 1 1 d . . . . .
H26 H 0.008129 0.429399 0.345038 0.091 Uiso 1 1 calc R . . . .
C41 C 0.7191(5) 0.9395(4) 0.1848(3) 0.0677(15) Uani 1 1 d . . . . .
H41 H 0.775387 0.957995 0.231424 0.081 Uiso 1 1 calc R . . . .
C45 C 0.6458(5) 0.8401(5) 0.0587(3) 0.0769(16) Uani 1 1 d . . . . .
H45 H 0.653506 0.792336 0.018218 0.092 Uiso 1 1 calc R . . . .
C25 C 0.1603(5) 0.4466(4) 0.2870(3) 0.0610(13) Uani 1 1 d . . . . .
H25 H 0.211795 0.519763 0.311079 0.073 Uiso 1 1 calc R . . . .
C51 C 1.1263(6) 0.9810(5) 0.0555(3) 0.0783(17) Uani 1 1 d . . . . .
H51 H 1.183166 1.055379 0.060658 0.094 Uiso 1 1 calc R . . . .
C32 C 0.1661(6) 0.5618(5) 0.0500(3) 0.0736(16) Uani 1 1 d . . . . .
H32 H 0.099859 0.590642 0.045384 0.088 Uiso 1 1 calc R . . . .
C38 C 0.5376(7) 0.2843(5) 0.1692(3) 0.0806(18) Uani 1 1 d . . . . .
H38 H 0.553678 0.220434 0.153955 0.097 Uiso 1 1 calc R . . . .
C33 C 0.2326(6) 0.5533(5) -0.0081(3) 0.0774(17) Uani 1 1 d . . . . .
H33 H 0.214005 0.578017 -0.052251 0.093 Uiso 1 1 calc R . . . .
C42 C 0.6239(6) 0.9866(5) 0.1752(4) 0.0872(19) Uani 1 1 d . . . . .
H42 H 0.618079 1.037048 0.214602 0.105 Uiso 1 1 calc R . . . .
C56 C 1.2793(5) 0.8856(6) 0.2186(4) 0.098(2) Uani 1 1 d . . . . .
H56A H 1.309626 0.828965 0.199114 0.147 Uiso 1 1 calc GR . . . .
H56B H 1.352383 0.945453 0.252131 0.147 Uiso 1 1 calc GR . . . .
H56C H 1.247487 0.913503 0.177297 0.147 Uiso 1 1 calc GR . . . .
C29 C 0.1249(6) 0.2910(5) 0.1965(4) 0.110(3) Uani 1 1 d . . . . .
H29 H 0.151518 0.255171 0.157193 0.132 Uiso 1 1 calc R . . . .
C50 C 1.1437(6) 0.9024(6) 0.0057(4) 0.0817(18) Uani 1 1 d . . . . .
H50 H 1.212365 0.922658 -0.022639 0.098 Uiso 1 1 calc R . . . .
C34 C 0.3260(6) 0.5088(6) -0.0015(3) 0.092(2) Uani 1 1 d . . . . .
H34 H 0.369309 0.500253 -0.042077 0.110 Uiso 1 1 calc R . . . .
C54 C 1.0754(6) 0.9313(5) 0.3064(4) 0.106(2) Uani 1 1 d . . . . .
H54A H 1.065657 0.971538 0.267121 0.158 Uiso 1 1 calc GR . . . .
H54B H 1.136854 0.982200 0.349802 0.158 Uiso 1 1 calc GR . . . .
H54C H 0.989575 0.894920 0.320542 0.158 Uiso 1 1 calc GR . . . .
C49 C 1.0597(6) 0.7936(6) -0.0024(3) 0.0839(18) Uani 1 1 d . . . . .
H49 H 1.070124 0.739532 -0.037046 0.101 Uiso 1 1 calc R . . . .
C44 C 0.5484(7) 0.8843(7) 0.0501(5) 0.100(2) Uani 1 1 d . . . . .
H44 H 0.488403 0.863305 0.004621 0.120 Uiso 1 1 calc R . . . .
C27 C -0.0386(7) 0.2859(6) 0.2746(4) 0.100(2) Uani 1 1 d . . . . .
H27 H -0.118090 0.247102 0.290789 0.120 Uiso 1 1 calc R . . . .
C43 C 0.5402(7) 0.9580(7) 0.1078(5) 0.101(3) Uani 1 1 d . . . . .
H43 H 0.476501 0.989117 0.100961 0.122 Uiso 1 1 calc R . . . .
C55 C 1.2076(6) 0.7771(7) 0.3524(4) 0.116(3) Uani 1 1 d . . . . .
H55A H 1.140223 0.752944 0.383532 0.174 Uiso 1 1 calc GR . . . .
H55B H 1.285701 0.837081 0.382016 0.174 Uiso 1 1 calc GR . . . .
H55C H 1.231404 0.716055 0.333781 0.174 Uiso 1 1 calc GR . . . .
C28 C 0.0027(7) 0.2364(6) 0.2169(6) 0.143(4) Uani 1 1 d . . . . .
H28 H -0.052128 0.164950 0.190880 0.172 Uiso 1 1 calc R . . . .
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'
Si Si 0.0817 0.0704 '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
N3 Lu1 C21 30.48(11) . . ?
N3 Lu1 C18 30.28(10) . . ?
N3 Lu1 C19 49.52(11) . . ?
N3 Lu1 C20 49.83(11) . . ?
N5 Lu1 N3 148.23(11) . . ?
N5 Lu1 C21 125.00(12) . . ?
N5 Lu1 C18 127.24(12) . . ?
N5 Lu1 C19 100.70(12) . . ?
N5 Lu1 C20 99.40(12) . . ?
N2 Lu1 N3 76.53(11) . . ?
N2 Lu1 N5 120.13(13) . . ?
N2 Lu1 N1 112.25(13) . . ?
N2 Lu1 C21 107.00(13) . . ?
N2 Lu1 C18 66.14(12) . . ?
N2 Lu1 C19 90.56(13) . . ?
N2 Lu1 C20 116.43(13) . . ?
N1 Lu1 N3 77.54(11) . . ?
N1 Lu1 N5 114.50(13) . . ?
N1 Lu1 C21 65.90(12) . . ?
N1 Lu1 C18 107.79(12) . . ?
N1 Lu1 C19 115.69(13) . . ?
N1 Lu1 C20 89.38(12) . . ?
N4 Lu1 N3 175.08(11) . . ?
N4 Lu1 N5 35.94(12) . . ?
N4 Lu1 N2 98.84(13) . . ?
N4 Lu1 N1 103.03(13) . . ?
N4 Lu1 C21 154.11(14) . . ?
N4 Lu1 C18 148.96(13) . . ?
N4 Lu1 C19 132.98(13) . . ?
N4 Lu1 C20 134.85(13) . . ?
C21 Lu1 C18 50.29(12) . . ?
C19 Lu1 C21 49.86(12) . . ?
C19 Lu1 C18 29.93(11) . . ?
C19 Lu1 C20 30.72(12) . . ?
C20 Lu1 C21 29.88(11) . . ?
C20 Lu1 C18 50.29(12) . . ?
C56 Si1 C53 109.0(3) . . ?
C54 Si1 C53 111.7(2) . . ?
C54 Si1 C56 110.6(3) . . ?
C55 Si1 C53 107.3(3) . . ?
C55 Si1 C56 108.2(3) . . ?
C55 Si1 C54 109.9(3) . . ?
C21 N3 Lu1 76.5(2) . . ?
C21 N3 C22 124.7(3) . . ?
C18 N3 Lu1 76.7(2) . . ?
C18 N3 C21 109.6(3) . . ?
C18 N3 C22 125.6(3) . . ?
C22 N3 Lu1 113.1(2) . . ?
N4 N5 Lu1 68.3(2) . . ?
C46 N5 Lu1 158.0(3) . . ?
C46 N5 N4 133.7(4) . . ?
C4 N2 Lu1 129.3(3) . . ?
C1 N2 Lu1 123.4(3) . . ?
C1 N2 C4 105.7(4) . . ?
C36 N1 Lu1 130.5(3) . . ?
C39 N1 Lu1 123.5(3) . . ?
C39 N1 C36 105.5(4) . . ?
N5 N4 Lu1 75.8(2) . . ?
N5 N4 C53 123.0(3) . . ?
C53 N4 Lu1 158.6(3) . . ?
N3 C21 Lu1 73.1(2) . . ?
N3 C21 C23 124.1(3) . . ?
C23 C21 Lu1 113.9(2) . . ?
C20 C21 Lu1 74.7(2) . . ?
C20 C21 N3 107.2(3) . . ?
C20 C21 C23 128.4(4) . . ?
N3 C18 Lu1 73.0(2) . . ?
N3 C18 C5 125.2(3) . . ?
C19 C18 Lu1 74.5(2) . . ?
C19 C18 N3 106.6(3) . . ?
C19 C18 C5 127.8(3) . . ?
C5 C18 Lu1 112.3(2) . . ?
C18 C19 Lu1 75.6(2) . . ?
C18 C19 C20 108.9(3) . . ?
C20 C19 Lu1 74.7(2) . . ?
C18 C5 C4 106.6(3) . . ?
C18 C5 C6 113.9(3) . . ?
C18 C5 C12 105.3(3) . . ?
C4 C5 C12 111.7(3) . . ?
C6 C5 C4 112.0(3) . . ?
C6 C5 C12 107.3(3) . . ?
C21 C23 C36 107.3(3) . . ?
C21 C23 C30 105.3(3) . . ?
C21 C23 C24 111.5(3) . . ?
C36 C23 C30 110.5(3) . . ?
C24 C23 C36 114.5(3) . . ?
C24 C23 C30 107.4(3) . . ?
C21 C20 Lu1 75.5(2) . . ?
C21 C20 C19 107.6(4) . . ?
C19 C20 Lu1 74.6(2) . . ?
N2 C4 C5 117.8(3) . . ?
C3 C4 N2 109.6(4) . . ?
C3 C4 C5 132.5(4) . . ?
N1 C36 C23 117.6(3) . . ?
C37 C36 N1 109.1(4) . . ?
C37 C36 C23 132.9(4) . . ?
C31 C30 C23 120.4(4) . . ?
C35 C30 C23 121.9(4) . . ?
C35 C30 C31 117.6(4) . . ?
C11 C6 C5 123.8(4) . . ?
C11 C6 C7 117.3(4) . . ?
C7 C6 C5 118.8(4) . . ?
N5 C46 C47 129.7(4) . . ?
N5 C46 C40 113.1(4) . . ?
C47 C46 C40 117.1(4) . . ?
C52 C47 C46 119.6(4) . . ?
C48 C47 C46 122.7(4) . . ?
C48 C47 C52 117.6(5) . . ?
C13 C12 C5 122.5(4) . . ?
C13 C12 C17 118.2(4) . . ?
C17 C12 C5 119.1(4) . . ?
C4 C3 C2 106.9(4) . . ?
C41 C40 C46 121.6(5) . . ?
C41 C40 C45 118.0(5) . . ?
C45 C40 C46 120.4(5) . . ?
C6 C11 C10 121.4(5) . . ?
C12 C13 C14 120.3(4) . . ?
C16 C17 C12 121.1(4) . . ?
C15 C16 C17 120.0(5) . . ?
C2 C1 N2 110.5(4) . . ?
C51 C52 C47 120.7(5) . . ?
C8 C7 C6 121.3(5) . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 C29 115.9(5) . . ?
C29 C24 C23 120.7(4) . . ?
N4 C53 Si1 116.4(3) . . ?
C30 C31 C32 121.8(5) . . ?
C14 C15 C16 119.9(4) . . ?
C10 C9 C8 119.4(5) . . ?
C15 C14 C13 120.4(4) . . ?
C1 C2 C3 107.3(4) . . ?
C38 C39 N1 111.1(5) . . ?
C36 C37 C38 107.8(5) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C8 C7 120.0(5) . . ?
C47 C48 C49 120.6(5) . . ?
C30 C35 C34 120.4(5) . . ?
C27 C26 C25 120.0(5) . . ?
C40 C41 C42 121.6(6) . . ?
C40 C45 C44 120.3(6) . . ?
C24 C25 C26 122.7(5) . . ?
C50 C51 C52 121.3(5) . . ?
C33 C32 C31 119.8(5) . . ?
C39 C38 C37 106.4(5) . . ?
C34 C33 C32 119.5(5) . . ?
C43 C42 C41 119.3(7) . . ?
C24 C29 C28 121.8(6) . . ?
C51 C50 C49 119.3(5) . . ?
C33 C34 C35 120.8(5) . . ?
C50 C49 C48 120.5(6) . . ?
C43 C44 C45 120.3(7) . . ?
C26 C27 C28 118.7(6) . . ?
C42 C43 C44 120.5(7) . . ?
C27 C28 C29 120.6(7) . . ?
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 N3 2.638(3) . ?
Lu1 N5 2.243(3) . ?
Lu1 N2 2.231(4) . ?
Lu1 N1 2.234(4) . ?
Lu1 N4 2.150(3) . ?
Lu1 C21 2.681(4) . ?
Lu1 C18 2.685(4) . ?
Lu1 C19 2.670(4) . ?
Lu1 C20 2.671(4) . ?
Si1 C53 1.887(5) . ?
Si1 C56 1.854(6) . ?
Si1 C54 1.853(6) . ?
Si1 C55 1.853(6) . ?
N3 C21 1.399(5) . ?
N3 C18 1.391(4) . ?
N3 C22 1.477(4) . ?
N5 N4 1.358(5) . ?
N5 C46 1.304(5) . ?
N2 C4 1.379(5) . ?
N2 C1 1.379(5) . ?
N1 C36 1.384(5) . ?
N1 C39 1.378(5) . ?
N4 C53 1.479(5) . ?
C21 C23 1.526(5) . ?
C21 C20 1.380(5) . ?
C18 C19 1.383(5) . ?
C18 C5 1.522(5) . ?
C19 C20 1.415(6) . ?
C5 C4 1.534(5) . ?
C5 C6 1.530(6) . ?
C5 C12 1.553(5) . ?
C23 C36 1.539(6) . ?
C23 C30 1.564(6) . ?
C23 C24 1.539(6) . ?
C4 C3 1.370(6) . ?
C36 C37 1.355(6) . ?
C30 C31 1.370(6) . ?
C30 C35 1.362(6) . ?
C6 C11 1.372(6) . ?
C6 C7 1.391(6) . ?
C46 C47 1.488(6) . ?
C46 C40 1.493(6) . ?
C47 C52 1.393(6) . ?
C47 C48 1.381(7) . ?
C12 C13 1.378(6) . ?
C12 C17 1.387(6) . ?
C3 C2 1.398(6) . ?
C40 C41 1.365(7) . ?
C40 C45 1.384(7) . ?
C11 C10 1.387(6) . ?
C13 C14 1.396(6) . ?
C17 C16 1.381(6) . ?
C16 C15 1.368(7) . ?
C1 C2 1.348(6) . ?
C52 C51 1.379(7) . ?
C7 C8 1.385(7) . ?
C24 C25 1.361(6) . ?
C24 C29 1.375(7) . ?
C31 C32 1.378(7) . ?
C15 C14 1.364(7) . ?
C9 C10 1.359(7) . ?
C9 C8 1.374(8) . ?
C39 C38 1.336(7) . ?
C37 C38 1.406(8) . ?
C48 C49 1.399(7) . ?
C35 C34 1.395(7) . ?
C26 C25 1.382(7) . ?
C26 C27 1.348(8) . ?
C41 C42 1.394(7) . ?
C45 C44 1.386(8) . ?
C51 C50 1.356(8) . ?
C32 C33 1.353(7) . ?
C33 C34 1.348(8) . ?
C42 C43 1.353(9) . ?
C29 C28 1.377(8) . ?
C50 C49 1.362(8) . ?
C44 C43 1.357(9) . ?
C27 C28 1.359(9) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.254 0.769 0.897 15.2 0.0 ?
2 0.746 0.231 0.103 15.2 0.0 ?
