#------------------------------------------------------------------------------
#$Date: 2022-07-29 01:53:17 +0300 (Fri, 29 Jul 2022) $
#$Revision: 276987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710833.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_7710833
loop_
_publ_author_name
'Jiang, Wen'
'Zhang, Lijun'
'Zhang, Lixin'
_publ_section_title
;
 Reactivity of Mixed Methyl-Aminobenzyl Guanidinate Lutetium Complex
 towards iPrN=C=NiPr, CS2 and Ph2PH
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02008D
_journal_year                    2022
_chemical_formula_sum            'C24.5 H30.5 Lu0.5 N2 O0.5'
_chemical_formula_weight         448.49
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.663(2)
_cell_angle_beta                 107.984(2)
_cell_angle_gamma                113.851(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7160(6)
_cell_length_b                   12.8939(8)
_cell_length_c                   17.0465(10)
_cell_measurement_reflns_used    1465
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      3.63
_cell_volume                     2164.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.129
_diffrn_reflns_theta_min         3.716
_exptl_absorpt_coefficient_mu    3.068
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00117(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+2.6206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8002
_reflns_number_total             8861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02008d2.cif
_cod_data_source_block           ga_200804d_a
_cod_original_formula_sum        'C24.50 H30.50 Lu0.50 N2 O0.50'
_cod_database_code               7710833
_shelx_shelxl_version_number     2016/6
_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_min   0.640
_shelx_estimated_absorpt_t_max   0.791
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 0.44764(2) 0.40454(2) 0.41132(2) 0.01959(9) Uani 1 1 d . . . . .
C1 C 0.4654(4) 0.3541(3) 0.2521(2) 0.0491(9) Uani 1 1 d . . . . .
C2 C 0.2984(4) 0.1509(3) 0.2425(2) 0.0524(9) Uani 1 1 d . . . . .
C3 C 0.3421(5) 0.0671(4) 0.2678(3) 0.0573(10) Uani 1 1 d . . . . .
C4 C 0.2502(6) -0.0514(4) 0.2344(3) 0.0695(13) Uani 1 1 d . . . . .
H4 H 0.279041 -0.108410 0.249334 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1193(6) -0.0881(4) 0.1806(3) 0.0776(15) Uani 1 1 d . . . . .
H5 H 0.057746 -0.169376 0.159284 0.093 Uiso 1 1 calc R U . . .
C6 C 0.0773(5) -0.0049(4) 0.1574(3) 0.0704(13) Uani 1 1 d . . . . .
H6 H -0.013886 -0.030784 0.120553 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1642(5) 0.1142(4) 0.1862(3) 0.0590(10) Uani 1 1 d . . . . .
C8 C 0.1110(5) 0.2001(4) 0.1592(3) 0.0612(11) Uani 1 1 d . . . . .
H8 H 0.189896 0.279987 0.177918 0.073 Uiso 1 1 calc R U . . .
C9 C 0.0152(6) 0.2043(5) 0.2031(3) 0.0779(14) Uani 1 1 d . . . . .
H9A H -0.061035 0.125889 0.187723 0.117 Uiso 1 1 calc R U . . .
H9B H -0.018687 0.259411 0.184253 0.117 Uiso 1 1 calc R U . . .
H9C H 0.064330 0.230109 0.265120 0.117 Uiso 1 1 calc R U . . .
C10 C 0.0389(5) 0.1708(5) 0.0627(3) 0.0755(14) Uani 1 1 d . . . . .
H10A H 0.101425 0.171804 0.035211 0.113 Uiso 1 1 calc R U . . .
H10B H 0.007966 0.229058 0.048016 0.113 Uiso 1 1 calc R U . . .
H10C H -0.038899 0.092638 0.042772 0.113 Uiso 1 1 calc R U . . .
C11 C 0.4862(5) 0.1028(4) 0.3266(3) 0.0595(10) Uani 1 1 d . . . . .
H11 H 0.531539 0.189440 0.351852 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4917(5) 0.0436(4) 0.4001(3) 0.0687(12) Uani 1 1 d . . . . .
H12A H 0.436104 0.056518 0.428890 0.103 Uiso 1 1 calc R U . . .
H12B H 0.585344 0.077213 0.440913 0.103 Uiso 1 1 calc R U . . .
H12C H 0.457092 -0.040783 0.377728 0.103 Uiso 1 1 calc R U . . .
C13 C 0.5658(6) 0.0769(5) 0.2782(3) 0.0777(14) Uani 1 1 d . . . . .
H13A H 0.520562 -0.007094 0.250084 0.117 Uiso 1 1 calc R U . . .
H13B H 0.657418 0.099351 0.318314 0.117 Uiso 1 1 calc R U . . .
H13C H 0.570378 0.121893 0.235185 0.117 Uiso 1 1 calc R U . . .
C14 C 0.6639(4) 0.5489(3) 0.3110(2) 0.0498(9) Uani 1 1 d . . . . .
C15 C 0.7770(4) 0.5280(4) 0.3258(3) 0.0535(9) Uani 1 1 d . . . . .
C16 C 0.8999(4) 0.6201(4) 0.3355(3) 0.0597(10) Uani 1 1 d . . . . .
H16 H 0.976583 0.606647 0.345697 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9132(5) 0.7303(4) 0.3309(3) 0.0630(11) Uani 1 1 d . . . . .
H17 H 0.998216 0.791968 0.338167 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8028(4) 0.7503(4) 0.3156(3) 0.0573(10) Uani 1 1 d . . . . .
H18 H 0.811892 0.826003 0.311592 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6774(4) 0.6617(3) 0.3058(2) 0.0517(9) Uani 1 1 d . . . . .
C20 C 0.5610(5) 0.6911(4) 0.2890(3) 0.0573(10) Uani 1 1 d . . . . .
H20 H 0.478022 0.617693 0.279972 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5843(5) 0.7814(4) 0.3640(3) 0.0680(12) Uani 1 1 d . . . . .
H21A H 0.594791 0.750702 0.414774 0.102 Uiso 1 1 calc R U . . .
H21B H 0.506770 0.797890 0.351005 0.102 Uiso 1 1 calc R U . . .
H21C H 0.666287 0.853794 0.374871 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5337(5) 0.7368(4) 0.2083(3) 0.0733(13) Uani 1 1 d . . . . .
H22A H 0.610900 0.812267 0.217368 0.110 Uiso 1 1 calc R U . . .
H22B H 0.452183 0.747065 0.196663 0.110 Uiso 1 1 calc R U . . .
H22C H 0.520853 0.680081 0.159580 0.110 Uiso 1 1 calc R U . . .
C23 C 0.7722(5) 0.4110(4) 0.3377(3) 0.0570(10) Uani 1 1 d . . . . .
H23 H 0.680172 0.347360 0.300125 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7927(5) 0.4065(4) 0.4301(3) 0.0669(12) Uani 1 1 d . . . . .
H24A H 0.880923 0.470207 0.468419 0.100 Uiso 1 1 calc R U . . .
H24B H 0.789175 0.330914 0.437386 0.100 Uiso 1 1 calc R U . . .
H24C H 0.721271 0.415382 0.443689 0.100 Uiso 1 1 calc R U . . .
C25 C 0.8759(5) 0.3853(4) 0.3146(3) 0.0701(12) Uani 1 1 d . . . . .
H25A H 0.876495 0.404350 0.260389 0.105 Uiso 1 1 calc R U . . .
H25B H 0.851921 0.302043 0.308874 0.105 Uiso 1 1 calc R U . . .
H25C H 0.965746 0.433186 0.359595 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4862(4) 0.4290(4) 0.1258(3) 0.0569(10) Uani 1 1 d . . . . .
H26A H 0.546991 0.428773 0.096399 0.068 Uiso 1 1 calc R U . . .
H26B H 0.532376 0.505404 0.168623 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3581(5) 0.4200(4) 0.0606(3) 0.0588(10) Uani 1 1 d . . . . .
C28 C 0.2801(5) 0.4616(4) 0.0853(3) 0.0670(12) Uani 1 1 d . . . . .
H28 H 0.302781 0.490123 0.144397 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1703(6) 0.4627(5) 0.0266(4) 0.0836(15) Uani 1 1 d . . . . .
H29 H 0.117180 0.491308 0.044804 0.100 Uiso 1 1 calc R U . . .
C30 C 0.1379(6) 0.4220(5) -0.0589(4) 0.0888(17) Uani 1 1 d . . . . .
H30 H 0.063024 0.424032 -0.099947 0.107 Uiso 1 1 calc R U . . .
C31 C 0.2125(6) 0.3785(5) -0.0854(3) 0.0834(16) Uani 1 1 d . . . . .
H31 H 0.188477 0.348950 -0.144565 0.100 Uiso 1 1 calc R U . . .
C32 C 0.3230(5) 0.3778(4) -0.0257(3) 0.0695(12) Uani 1 1 d . . . . .
H32 H 0.375232 0.348187 -0.044025 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4091(5) 0.2179(4) 0.1151(3) 0.0638(11) Uani 1 1 d . . . . .
H33A H 0.316579 0.196672 0.075261 0.077 Uiso 1 1 calc R U . . .
H33B H 0.401820 0.161131 0.150682 0.077 Uiso 1 1 calc R U . . .
C34 C 0.4899(6) 0.2062(4) 0.0638(3) 0.0670(12) Uani 1 1 d . . . . .
C35 C 0.6300(7) 0.2690(6) 0.0934(4) 0.0857(16) Uani 1 1 d . . . . .
H35 H 0.678588 0.327501 0.146101 0.103 Uiso 1 1 calc R U . . .
C36 C 0.6992(9) 0.2467(7) 0.0463(5) 0.111(2) Uani 1 1 d . . . . .
H36 H 0.794863 0.289751 0.066707 0.133 Uiso 1 1 calc R U . . .
C37 C 0.6287(11) 0.1618(8) -0.0300(5) 0.110(2) Uani 1 1 d . U . . .
H37 H 0.675814 0.145958 -0.062115 0.131 Uiso 1 1 calc R U . . .
C38 C 0.4931(11) 0.1012(6) -0.0592(4) 0.105(2) Uani 1 1 d . U . . .
H38 H 0.445781 0.043131 -0.112088 0.126 Uiso 1 1 calc R U . . .
C39 C 0.4212(7) 0.1216(5) -0.0140(3) 0.0832(16) Uani 1 1 d . . . . .
H39 H 0.325502 0.078215 -0.035923 0.100 Uiso 1 1 calc R U . . .
C40 C 0.6695(4) 0.4190(3) 0.5980(2) 0.0485(8) Uani 1 1 d . . . . .
C41 C 0.7517(4) 0.4882(4) 0.6823(3) 0.0573(10) Uani 1 1 d . . . . .
H41 H 0.754299 0.562003 0.698710 0.069 Uiso 1 1 calc R U . . .
C42 C 0.8285(5) 0.4532(4) 0.7418(3) 0.0622(11) Uani 1 1 d . . . . .
H42 H 0.880825 0.502273 0.798225 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8305(5) 0.3482(4) 0.7209(3) 0.0652(12) Uani 1 1 d . . . . .
H43 H 0.881692 0.323374 0.762574 0.078 Uiso 1 1 calc R U . . .
C44 C 0.7563(4) 0.2798(4) 0.6379(3) 0.0599(10) Uani 1 1 d . . . . .
H44 H 0.759148 0.208462 0.621675 0.072 Uiso 1 1 calc R U . . .
C45 C 0.6778(4) 0.3141(4) 0.5779(3) 0.0534(9) Uani 1 1 d . . . . .
H45 H 0.627928 0.265338 0.521288 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1658(5) 0.3019(4) 0.4521(3) 0.0634(11) Uani 1 1 d . . . . .
H46A H 0.143840 0.358533 0.423516 0.076 Uiso 1 1 calc R U . . .
H46B H 0.214265 0.338826 0.514152 0.076 Uiso 1 1 calc R U . . .
C48 C 0.0915(6) 0.1014(5) 0.4441(4) 0.0777(14) Uani 1 1 d . . . . .
H48A H 0.018562 0.021380 0.412177 0.093 Uiso 1 1 calc R U . . .
H48B H 0.130417 0.102771 0.504931 0.093 Uiso 1 1 calc R U . . .
C49 C 0.1995(5) 0.1399(4) 0.4067(3) 0.0642(11) Uani 1 1 d . . . . .
H49A H 0.274066 0.122987 0.437425 0.077 Uiso 1 1 calc R U . . .
H49B H 0.160963 0.098528 0.345597 0.077 Uiso 1 1 calc R U . . .
N1 N 0.5860(3) 0.4491(3) 0.5403(2) 0.0502(7) Uani 1 1 d . . . . .
N2 N 0.3916(3) 0.2718(3) 0.2834(2) 0.0498(7) Uani 1 1 d . . . . .
N3 N 0.5383(3) 0.4606(3) 0.3089(2) 0.0488(7) Uani 1 1 d . . . . .
N4 N 0.4669(4) 0.3357(3) 0.1708(2) 0.0557(8) Uani 1 1 d . . . . .
O1 O 0.2480(3) 0.2657(2) 0.41727(18) 0.0575(7) Uani 1 1 d . . . . .
C0AA C 0.0396(5) 0.1908(5) 0.4345(3) 0.0712(13) Uani 1 1 d . . . . .
H0AA H -0.027615 0.171332 0.376102 0.085 Uiso 1 1 calc R U . . .
H0AB H -0.001754 0.196815 0.476262 0.085 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -21.3766 3.7544 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N1 Lu1 N1 83.78(13) . 2_666 ?
N1 Lu1 N3 117.67(12) . . ?
N1 Lu1 N3 105.79(11) 2_666 . ?
N1 Lu1 O1 101.04(11) . . ?
N1 Lu1 O1 91.54(11) 2_666 . ?
N3 Lu1 O1 138.67(10) . . ?
N1 Lu1 N2 134.30(12) . . ?
N1 Lu1 N2 141.57(12) 2_666 . ?
N3 Lu1 N2 56.88(11) . . ?
O1 Lu1 N2 86.23(11) . . ?
N1 Lu1 C1 132.95(12) . . ?
N1 Lu1 C1 125.70(11) 2_666 . ?
N3 Lu1 C1 28.54(11) . . ?
O1 Lu1 C1 112.28(11) . . ?
N2 Lu1 C1 28.43(11) . . ?
N1 Lu1 Lu1 42.72(9) . 2_666 ?
N1 Lu1 Lu1 41.06(8) 2_666 2_666 ?
N3 Lu1 Lu1 119.50(8) . 2_666 ?
O1 Lu1 Lu1 98.33(7) . 2_666 ?
N2 Lu1 Lu1 174.91(8) . 2_666 ?
C1 Lu1 Lu1 148.04(8) . 2_666 ?
N2 C1 N3 112.1(3) . . ?
N2 C1 N4 125.4(3) . . ?
N3 C1 N4 122.4(4) . . ?
N2 C1 Lu1 56.66(19) . . ?
N3 C1 Lu1 55.68(19) . . ?
N4 C1 Lu1 174.0(3) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 N2 122.4(4) . . ?
C3 C2 N2 116.8(4) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C11 119.5(4) . . ?
C2 C3 C11 122.1(4) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 118.1(4) . . ?
C6 C7 C8 119.2(4) . . ?
C2 C7 C8 122.6(4) . . ?
C7 C8 C10 112.2(4) . . ?
C7 C8 C9 110.9(4) . . ?
C10 C8 C9 109.7(4) . . ?
C7 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C13 111.7(4) . . ?
C3 C11 C12 112.0(4) . . ?
C13 C11 C12 109.8(4) . . ?
C3 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.5(4) . . ?
C15 C14 N3 121.1(4) . . ?
C19 C14 N3 119.2(4) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C23 118.8(4) . . ?
C14 C15 C23 122.3(4) . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.2(4) . . ?
C18 C19 C20 117.9(4) . . ?
C14 C19 C20 122.9(4) . . ?
C19 C20 C21 111.7(4) . . ?
C19 C20 C22 112.4(4) . . ?
C21 C20 C22 108.7(4) . . ?
C19 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C25 114.0(4) . . ?
C15 C23 C24 109.8(4) . . ?
C25 C23 C24 109.0(4) . . ?
C15 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 115.5(4) . . ?
N4 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
N4 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C32 118.5(5) . . ?
C28 C27 C26 120.8(4) . . ?
C32 C27 C26 120.5(4) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
N4 C33 C34 114.2(4) . . ?
N4 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C39 118.5(5) . . ?
C35 C34 C33 123.3(4) . . ?
C39 C34 C33 118.0(5) . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 119.7(7) . . ?
C38 C39 H39 120.2 . . ?
C34 C39 H39 120.2 . . ?
N1 C40 C41 123.1(4) . . ?
N1 C40 C45 122.1(4) . . ?
C41 C40 C45 114.8(4) . . ?
C42 C41 C40 122.6(4) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 118.4(4) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 122.3(4) . . ?
C44 C45 H45 118.9 . . ?
C40 C45 H45 118.9 . . ?
O1 C46 C0AA 105.2(4) . . ?
O1 C46 H46A 110.7 . . ?
C0AA C46 H46A 110.7 . . ?
O1 C46 H46B 110.7 . . ?
C0AA C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C0AA C48 C49 103.5(4) . . ?
C0AA C48 H48A 111.1 . . ?
C49 C48 H48A 111.1 . . ?
C0AA C48 H48B 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
O1 C49 C48 105.8(4) . . ?
O1 C49 H49A 110.6 . . ?
C48 C49 H49A 110.6 . . ?
O1 C49 H49B 110.6 . . ?
C48 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C40 N1 Lu1 146.1(3) . . ?
C40 N1 Lu1 117.5(2) . 2_666 ?
Lu1 N1 Lu1 96.22(13) . 2_666 ?
C1 N2 C2 129.1(3) . . ?
C1 N2 Lu1 94.9(2) . . ?
C2 N2 Lu1 135.4(3) . . ?
C1 N3 C14 123.8(3) . . ?
C1 N3 Lu1 95.8(2) . . ?
C14 N3 Lu1 135.0(2) . . ?
C1 N4 C33 122.4(3) . . ?
C1 N4 C26 120.8(3) . . ?
C33 N4 C26 114.1(3) . . ?
C49 O1 C46 108.7(3) . . ?
C49 O1 Lu1 128.9(3) . . ?
C46 O1 Lu1 121.1(2) . . ?
C46 C0AA C48 102.4(4) . . ?
C46 C0AA H0AA 111.3 . . ?
C48 C0AA H0AA 111.3 . . ?
C46 C0AA H0AB 111.3 . . ?
C48 C0AA H0AB 111.3 . . ?
H0AA C0AA H0AB 109.2 . . ?
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 N1 2.141(3) . ?
Lu1 N1 2.212(3) 2_666 ?
Lu1 N3 2.339(3) . ?
Lu1 O1 2.342(3) . ?
Lu1 N2 2.363(3) . ?
Lu1 C1 2.818(4) . ?
Lu1 Lu1 3.2409(4) 2_666 ?
C1 N2 1.347(5) . ?
C1 N3 1.353(5) . ?
C1 N4 1.390(5) . ?
C2 C7 1.412(6) . ?
C2 C3 1.421(6) . ?
C2 N2 1.431(5) . ?
C3 C4 1.393(6) . ?
C3 C11 1.517(6) . ?
C4 C5 1.371(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.520(6) . ?
C8 C10 1.524(6) . ?
C8 C9 1.544(7) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(7) . ?
C11 C12 1.528(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.410(6) . ?
C14 C19 1.414(6) . ?
C14 N3 1.438(5) . ?
C15 C16 1.394(6) . ?
C15 C23 1.523(6) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.512(6) . ?
C20 C21 1.517(6) . ?
C20 C22 1.543(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.528(6) . ?
C23 C24 1.528(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N4 1.467(5) . ?
C26 C27 1.518(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.375(7) . ?
C27 C32 1.384(6) . ?
C28 C29 1.371(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N4 1.468(5) . ?
C33 C34 1.510(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.393(8) . ?
C34 C39 1.394(7) . ?
C35 C36 1.389(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.346(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N1 1.365(5) . ?
C40 C41 1.409(6) . ?
C40 C45 1.412(6) . ?
C41 C42 1.378(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 O1 1.470(5) . ?
C46 C0AA 1.503(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 C0AA 1.506(8) . ?
C48 C49 1.518(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O1 1.455(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
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
C7 C2 C3 C4 1.2(6) . . . . ?
N2 C2 C3 C4 174.9(4) . . . . ?
C7 C2 C3 C11 178.7(4) . . . . ?
N2 C2 C3 C11 -7.6(6) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C11 C3 C4 C5 -179.6(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C5 C6 C7 C2 -1.5(7) . . . . ?
C5 C6 C7 C8 -179.3(5) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
N2 C2 C7 C6 -172.8(4) . . . . ?
C3 C2 C7 C8 178.2(4) . . . . ?
N2 C2 C7 C8 4.9(6) . . . . ?
C6 C7 C8 C10 -52.1(6) . . . . ?
C2 C7 C8 C10 130.2(4) . . . . ?
C6 C7 C8 C9 70.9(5) . . . . ?
C2 C7 C8 C9 -106.7(5) . . . . ?
C4 C3 C11 C13 71.7(5) . . . . ?
C2 C3 C11 C13 -105.8(5) . . . . ?
C4 C3 C11 C12 -51.9(5) . . . . ?
C2 C3 C11 C12 130.6(4) . . . . ?
C19 C14 C15 C16 0.5(6) . . . . ?
N3 C14 C15 C16 -173.8(4) . . . . ?
C19 C14 C15 C23 176.0(4) . . . . ?
N3 C14 C15 C23 1.8(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C23 C15 C16 C17 -175.9(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C17 C18 C19 C14 -0.6(6) . . . . ?
C17 C18 C19 C20 -179.9(4) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
N3 C14 C19 C18 174.2(4) . . . . ?
C15 C14 C19 C20 179.1(4) . . . . ?
N3 C14 C19 C20 -6.5(6) . . . . ?
C18 C19 C20 C21 -64.9(5) . . . . ?
C14 C19 C20 C21 115.8(4) . . . . ?
C18 C19 C20 C22 57.6(5) . . . . ?
C14 C19 C20 C22 -121.6(4) . . . . ?
C16 C15 C23 C25 -29.7(6) . . . . ?
C14 C15 C23 C25 154.8(4) . . . . ?
C16 C15 C23 C24 93.0(5) . . . . ?
C14 C15 C23 C24 -82.6(5) . . . . ?
N4 C26 C27 C28 83.0(5) . . . . ?
N4 C26 C27 C32 -101.9(5) . . . . ?
C32 C27 C28 C29 -0.5(7) . . . . ?
C26 C27 C28 C29 174.7(4) . . . . ?
C27 C28 C29 C30 -0.4(8) . . . . ?
C28 C29 C30 C31 1.3(9) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C27 0.4(8) . . . . ?
C28 C27 C32 C31 0.5(7) . . . . ?
C26 C27 C32 C31 -174.7(4) . . . . ?
N4 C33 C34 C35 32.8(7) . . . . ?
N4 C33 C34 C39 -152.4(4) . . . . ?
C39 C34 C35 C36 -0.5(8) . . . . ?
C33 C34 C35 C36 174.3(5) . . . . ?
C34 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C36 C37 C38 C39 -0.2(11) . . . . ?
C37 C38 C39 C34 -0.4(9) . . . . ?
C35 C34 C39 C38 0.7(7) . . . . ?
C33 C34 C39 C38 -174.4(5) . . . . ?
N1 C40 C41 C42 175.4(4) . . . . ?
C45 C40 C41 C42 -3.5(6) . . . . ?
C40 C41 C42 C43 1.3(7) . . . . ?
C41 C42 C43 C44 1.7(7) . . . . ?
C42 C43 C44 C45 -2.3(7) . . . . ?
C43 C44 C45 C40 0.0(7) . . . . ?
N1 C40 C45 C44 -176.0(4) . . . . ?
C41 C40 C45 C44 2.8(6) . . . . ?
C0AA C48 C49 O1 26.5(5) . . . . ?
C41 C40 N1 Lu1 176.2(4) . . . . ?
C45 C40 N1 Lu1 -5.0(7) . . . . ?
C41 C40 N1 Lu1 -11.2(5) . . . 2_666 ?
C45 C40 N1 Lu1 167.6(3) . . . 2_666 ?
N3 C1 N2 C2 177.4(4) . . . . ?
N4 C1 N2 C2 -1.2(7) . . . . ?
Lu1 C1 N2 C2 172.0(5) . . . . ?
N3 C1 N2 Lu1 5.4(3) . . . . ?
N4 C1 N2 Lu1 -173.2(4) . . . . ?
C7 C2 N2 C1 -80.6(6) . . . . ?
C3 C2 N2 C1 105.8(5) . . . . ?
C7 C2 N2 Lu1 88.1(5) . . . . ?
C3 C2 N2 Lu1 -85.5(5) . . . . ?
N2 C1 N3 C14 152.0(4) . . . . ?
N4 C1 N3 C14 -29.4(6) . . . . ?
Lu1 C1 N3 C14 157.4(4) . . . . ?
N2 C1 N3 Lu1 -5.4(3) . . . . ?
N4 C1 N3 Lu1 173.2(3) . . . . ?
C15 C14 N3 C1 -61.1(5) . . . . ?
C19 C14 N3 C1 124.6(4) . . . . ?
C15 C14 N3 Lu1 86.1(5) . . . . ?
C19 C14 N3 Lu1 -88.2(4) . . . . ?
N2 C1 N4 C33 -13.3(7) . . . . ?
N3 C1 N4 C33 168.2(4) . . . . ?
N2 C1 N4 C26 147.1(4) . . . . ?
N3 C1 N4 C26 -31.3(6) . . . . ?
C34 C33 N4 C1 -141.4(4) . . . . ?
C34 C33 N4 C26 57.0(5) . . . . ?
C27 C26 N4 C1 -99.0(5) . . . . ?
C27 C26 N4 C33 62.9(5) . . . . ?
C48 C49 O1 C46 -5.0(5) . . . . ?
C48 C49 O1 Lu1 162.4(3) . . . . ?
C0AA C46 O1 C49 -18.6(5) . . . . ?
C0AA C46 O1 Lu1 172.8(3) . . . . ?
O1 C46 C0AA C48 34.6(5) . . . . ?
C49 C48 C0AA C46 -37.2(5) . . . . ?
