#------------------------------------------------------------------------------
#$Date: 2022-07-29 01:53:17 +0300 (Fri, 29 Jul 2022) $
#$Revision: 276987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710834.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_7710834
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            'C30 H38.5 Lu0.5 N1.5 O P0.5'
_chemical_formula_weight         539.09
_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
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.226(2)
_cell_angle_beta                 102.621(2)
_cell_angle_gamma                100.950(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4744(5)
_cell_length_b                   15.9967(7)
_cell_length_c                   16.4196(7)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.03
_cell_measurement_theta_min      3.12
_cell_volume                     2822.7(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 0.965
_diffrn_measured_fraction_theta_max 0.963
_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  0.0718
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31302
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.029
_diffrn_reflns_theta_min         3.859
_exptl_absorpt_coefficient_mu    2.585
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0838
_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)+(0.1321P)²+9.0046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9020
_reflns_number_total             10365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02008d2.cif
_cod_data_source_block           platon_sq
_cod_original_formula_sum        'C30 H38.50 Lu0.50 N1.50 O P0.50'
_cod_database_code               7710834
_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   0.782
_shelx_estimated_absorpt_t_max   0.820
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 0.03611(4) 0.60057(2) 0.07037(2) 0.03052(17) Uani 1 1 d . . . . .
C1 C -0.1216(9) 0.6174(7) 0.1366(7) 0.082(2) Uani 1 1 d . . . . .
H1A H -0.198096 0.610742 0.092940 0.123 Uiso 1 1 calc R U . . .
H1B H -0.099998 0.675432 0.173687 0.123 Uiso 1 1 calc R U . . .
H1C H -0.132697 0.573007 0.170772 0.123 Uiso 1 1 calc R U . . .
C2 C 0.1196(9) 0.4243(5) 0.1212(5) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.200790 0.419915 0.111955 0.081 Uiso 1 1 calc R U . . .
H2B H 0.069029 0.364336 0.111455 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1368(9) 0.4694(6) 0.2128(5) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.057071 0.478867 0.221338 0.084 Uiso 1 1 calc R U . . .
H3B H 0.194587 0.527058 0.225019 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1870(10) 0.4145(6) 0.2743(5) 0.078(3) Uani 1 1 d . . . . .
H4A H 0.124010 0.360099 0.266213 0.094 Uiso 1 1 calc R U . . .
H4B H 0.259983 0.398273 0.259498 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2220(11) 0.4592(6) 0.3660(6) 0.084(3) Uani 1 1 d . . . . .
H5A H 0.157216 0.489060 0.377176 0.101 Uiso 1 1 calc R U . . .
H5B H 0.299114 0.504280 0.377476 0.101 Uiso 1 1 calc R U . . .
C6 C 0.2864(9) 0.4623(6) 0.5432(6) 0.075(2) Uani 1 1 d . . . . .
C7 C 0.3867(10) 0.5339(8) 0.5598(7) 0.092(3) Uani 1 1 d . . . . .
H7 H 0.424935 0.546061 0.515802 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4295(11) 0.5868(8) 0.6407(8) 0.096(3) Uani 1 1 d . . . . .
H8 H 0.498155 0.634648 0.651986 0.115 Uiso 1 1 calc R U . . .
C9 C 0.3758(12) 0.5718(9) 0.7031(7) 0.099(3) Uani 1 1 d . . . . .
H9 H 0.407400 0.608341 0.758389 0.119 Uiso 1 1 calc R U . . .
C10 C 0.2721(13) 0.5015(9) 0.6873(7) 0.100(4) Uani 1 1 d . . . . .
H10 H 0.233321 0.491264 0.731450 0.120 Uiso 1 1 calc R U . . .
C11 C 0.2281(11) 0.4483(8) 0.6072(6) 0.089(3) Uani 1 1 d . . . . .
H11 H 0.157542 0.401921 0.595764 0.107 Uiso 1 1 calc R U . . .
C12 C 0.0838(11) 0.3306(7) 0.4293(6) 0.087(3) Uani 1 1 d . . . . .
C13 C -0.0139(12) 0.3719(10) 0.4213(8) 0.108(4) Uani 1 1 d . . . . .
H13 H 0.002596 0.432931 0.424345 0.129 Uiso 1 1 calc R U . . .
C14 C -0.1316(13) 0.3274(14) 0.4094(9) 0.131(5) Uani 1 1 d . . . . .
H14 H -0.195823 0.357447 0.404495 0.158 Uiso 1 1 calc R U . . .
C15 C -0.1571(17) 0.2418(13) 0.4045(10) 0.127(5) Uani 1 1 d . U . . .
H15 H -0.240080 0.210980 0.394258 0.153 Uiso 1 1 calc R U . . .
C16 C -0.0666(17) 0.1976(10) 0.4141(9) 0.126(5) Uani 1 1 d . . . . .
H16 H -0.084592 0.137142 0.414056 0.151 Uiso 1 1 calc R U . . .
C17 C 0.0525(13) 0.2432(8) 0.4238(8) 0.105(4) Uani 1 1 d . . . . .
H17 H 0.115397 0.211888 0.426709 0.126 Uiso 1 1 calc R U . . .
C18 C 0.2105(6) 0.7567(5) 0.1126(5) 0.0537(16) Uani 1 1 d . . . . .
C19 C 0.3089(7) 0.6853(5) 0.2265(5) 0.0595(17) Uani 1 1 d . . . . .
C20 C 0.4053(8) 0.6431(6) 0.2192(6) 0.067(2) Uani 1 1 d . . . . .
C21 C 0.4836(9) 0.6366(6) 0.2939(7) 0.079(2) Uani 1 1 d . . . . .
H21 H 0.548968 0.608722 0.290294 0.095 Uiso 1 1 calc R U . . .
C22 C 0.4701(9) 0.6688(7) 0.3725(6) 0.082(3) Uani 1 1 d . . . . .
H22 H 0.527000 0.665061 0.422572 0.099 Uiso 1 1 calc R U . . .
C23 C 0.3757(10) 0.7061(7) 0.3789(6) 0.082(3) Uani 1 1 d . . . . .
H23 H 0.365889 0.726644 0.433979 0.099 Uiso 1 1 calc R U . . .
C24 C 0.2906(9) 0.7155(6) 0.3064(5) 0.071(2) Uani 1 1 d . . . . .
C25 C 0.1798(9) 0.7531(6) 0.3171(6) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.136697 0.761682 0.260275 0.092 Uiso 1 1 calc R U . . .
C26 C 0.2160(12) 0.8392(7) 0.3792(8) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.145197 0.865707 0.375249 0.145 Uiso 1 1 calc R U . . .
H26B H 0.282889 0.877854 0.365636 0.145 Uiso 1 1 calc R U . . .
H26C H 0.243510 0.830213 0.437352 0.145 Uiso 1 1 calc R U . . .
C27 C 0.0893(11) 0.6890(7) 0.3473(8) 0.099(3) Uani 1 1 d . . . . .
H27A H 0.130021 0.679566 0.402906 0.148 Uiso 1 1 calc R U . . .
H27B H 0.061902 0.633407 0.305706 0.148 Uiso 1 1 calc R U . . .
H27C H 0.018168 0.713067 0.352390 0.148 Uiso 1 1 calc R U . . .
C28 C 0.4201(10) 0.6050(8) 0.1309(7) 0.087(3) Uani 1 1 d . . . . .
H28 H 0.337480 0.592719 0.089710 0.104 Uiso 1 1 calc R U . . .
C29 C 0.5058(14) 0.6650(8) 0.0990(9) 0.113(4) Uani 1 1 d . U . . .
H29A H 0.474544 0.717073 0.092311 0.169 Uiso 1 1 calc R U . . .
H29B H 0.512765 0.635697 0.043682 0.169 Uiso 1 1 calc R U . . .
H29C H 0.586722 0.681849 0.139848 0.169 Uiso 1 1 calc R U . . .
C30 C 0.4612(13) 0.5165(8) 0.1269(9) 0.109(4) Uani 1 1 d . . . . .
H30A H 0.550341 0.528247 0.150139 0.163 Uiso 1 1 calc R U . . .
H30B H 0.439104 0.484634 0.067414 0.163 Uiso 1 1 calc R U . . .
H30C H 0.419835 0.481370 0.160586 0.163 Uiso 1 1 calc R U . . .
C31 C 0.0868(7) 0.7734(5) -0.0255(5) 0.0548(16) Uani 1 1 d . . . . .
C32 C 0.1525(7) 0.7619(5) -0.0881(5) 0.0588(17) Uani 1 1 d . . . . .
C33 C 0.1121(8) 0.7857(6) -0.1655(5) 0.068(2) Uani 1 1 d . . . . .
H33 H 0.155843 0.778002 -0.207951 0.081 Uiso 1 1 calc R U . . .
C34 C 0.0105(9) 0.8199(6) -0.1818(6) 0.072(2) Uani 1 1 d . . . . .
H34 H -0.016504 0.834558 -0.235491 0.086 Uiso 1 1 calc R U . . .
C35 C -0.0525(8) 0.8330(5) -0.1195(5) 0.0640(19) Uani 1 1 d . . . . .
H35 H -0.121031 0.858653 -0.130052 0.077 Uiso 1 1 calc R U . . .
C36 C -0.0166(7) 0.8089(5) -0.0421(5) 0.0584(17) Uani 1 1 d . . . . .
C37 C -0.0900(8) 0.8229(6) 0.0242(6) 0.071(2) Uani 1 1 d . . . . .
H37 H -0.050655 0.803804 0.076369 0.085 Uiso 1 1 calc R U . . .
C38 C -0.0907(10) 0.9193(6) 0.0490(7) 0.084(3) Uani 1 1 d . . . . .
H38A H -0.133549 0.938061 -0.000835 0.126 Uiso 1 1 calc R U . . .
H38B H -0.006037 0.954261 0.069418 0.126 Uiso 1 1 calc R U . . .
H38C H -0.133114 0.927353 0.094470 0.126 Uiso 1 1 calc R U . . .
C39 C -0.2211(10) 0.7710(7) -0.0087(8) 0.092(3) Uani 1 1 d . . . . .
H39A H -0.257493 0.783276 -0.064003 0.138 Uiso 1 1 calc R U . . .
H39B H -0.268181 0.787119 0.032022 0.138 Uiso 1 1 calc R U . . .
H39C H -0.223010 0.708691 -0.015486 0.138 Uiso 1 1 calc R U . . .
C40 C 0.2631(8) 0.7201(5) -0.0736(5) 0.0642(19) Uani 1 1 d . . . . .
H40 H 0.300020 0.731863 -0.010657 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3632(9) 0.7571(7) -0.1145(7) 0.079(2) Uani 1 1 d . . . . .
H41A H 0.440774 0.744355 -0.087085 0.119 Uiso 1 1 calc R U . . .
H41B H 0.373101 0.820278 -0.107124 0.119 Uiso 1 1 calc R U . . .
H41C H 0.339911 0.730388 -0.175517 0.119 Uiso 1 1 calc R U . . .
C42 C 0.2230(10) 0.6229(6) -0.1050(7) 0.083(3) Uani 1 1 d . . . . .
H42A H 0.165878 0.598449 -0.073708 0.125 Uiso 1 1 calc R U . . .
H42B H 0.294920 0.597638 -0.095640 0.125 Uiso 1 1 calc R U . . .
H42C H 0.181927 0.609338 -0.166115 0.125 Uiso 1 1 calc R U . . .
C43 C 0.2456(8) 0.9152(5) 0.1120(6) 0.067(2) Uani 1 1 d . . . . .
H43A H 0.157478 0.896924 0.081223 0.080 Uiso 1 1 calc R U . . .
H43B H 0.292231 0.933407 0.071224 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2643(8) 0.9930(5) 0.1846(6) 0.066(2) Uani 1 1 d . . . . .
C45 C 0.3496(9) 1.0683(6) 0.1913(7) 0.080(2) Uani 1 1 d . . . . .
H45 H 0.400734 1.070423 0.152882 0.095 Uiso 1 1 calc R U . . .
C46 C 0.3620(12) 1.1422(7) 0.2542(9) 0.101(4) Uani 1 1 d . . . . .
H46 H 0.421561 1.193943 0.258534 0.122 Uiso 1 1 calc R U . . .
C47 C 0.2903(14) 1.1397(8) 0.3078(8) 0.107(4) Uani 1 1 d . . . . .
H47 H 0.296481 1.190490 0.348863 0.128 Uiso 1 1 calc R U . . .
C48 C 0.2060(12) 1.0629(9) 0.3040(8) 0.102(3) Uani 1 1 d . . . . .
H48 H 0.157827 1.060358 0.344198 0.122 Uiso 1 1 calc R U . . .
C49 C 0.1933(10) 0.9916(7) 0.2421(7) 0.082(2) Uani 1 1 d . . . . .
H49 H 0.134259 0.939841 0.238605 0.098 Uiso 1 1 calc R U . . .
C50 C 0.4073(8) 0.8606(5) 0.2019(6) 0.068(2) Uani 1 1 d . . . . .
H50A H 0.431321 0.805828 0.210840 0.082 Uiso 1 1 calc R U . . .
H50B H 0.402178 0.892209 0.257522 0.082 Uiso 1 1 calc R U . . .
C51 C 0.5056(8) 0.9155(5) 0.1724(6) 0.067(2) Uani 1 1 d . . . . .
C52 C 0.5946(9) 0.9823(6) 0.2296(7) 0.083(3) Uani 1 1 d . . . . .
H52 H 0.592088 0.994588 0.287631 0.099 Uiso 1 1 calc R U . . .
C53 C 0.6868(10) 1.0312(7) 0.2040(8) 0.089(3) Uani 1 1 d . . . . .
H53 H 0.747694 1.076432 0.244456 0.106 Uiso 1 1 calc R U . . .
C54 C 0.6909(9) 1.0145(7) 0.1190(8) 0.085(3) Uani 1 1 d . . . . .
H54 H 0.753749 1.048400 0.100636 0.102 Uiso 1 1 calc R U . . .
C55 C 0.6044(9) 0.9497(6) 0.0632(7) 0.083(3) Uani 1 1 d . . . . .
H55 H 0.606986 0.938001 0.005133 0.100 Uiso 1 1 calc R U . . .
C56 C 0.5127(9) 0.9001(6) 0.0880(6) 0.079(2) Uani 1 1 d . . . . .
H56 H 0.453144 0.854544 0.046982 0.095 Uiso 1 1 calc R U . . .
N1 N 0.1115(6) 0.7358(4) 0.0473(4) 0.0561(14) Uani 1 1 d . . . . .
N2 N 0.2251(6) 0.6884(4) 0.1500(4) 0.0574(14) Uani 1 1 d . . . . .
N3 N 0.2855(6) 0.8390(4) 0.1416(4) 0.0603(15) Uani 1 1 d . . . . .
O1 O 0.0623(5) 0.4680(3) 0.0608(3) 0.0609(12) Uani 1 1 d . . . . .
P1 P 0.2434(2) 0.38648(16) 0.43890(15) 0.0763(6) Uani 1 1 d . . . . .
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'
P P 0.2543 0.3332 '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 O1 74.6(2) . 2_565 ?
O1 Lu1 N1 144.2(2) . . ?
O1 Lu1 N1 100.2(2) 2_565 . ?
O1 Lu1 N2 104.5(2) . . ?
O1 Lu1 N2 141.5(2) 2_565 . ?
N1 Lu1 N2 57.5(2) . . ?
O1 Lu1 C1 110.5(3) . . ?
O1 Lu1 C1 103.6(3) 2_565 . ?
N1 Lu1 C1 105.2(3) . . ?
N2 Lu1 C1 112.2(3) . . ?
O1 Lu1 C18 129.2(2) . . ?
O1 Lu1 C18 124.5(2) 2_565 . ?
N1 Lu1 C18 28.5(2) . . ?
N2 Lu1 C18 29.2(2) . . ?
C1 Lu1 C18 109.0(3) . . ?
O1 Lu1 Lu1 37.43(13) . 2_565 ?
O1 Lu1 Lu1 37.15(14) 2_565 2_565 ?
N1 Lu1 Lu1 128.32(15) . 2_565 ?
N2 Lu1 Lu1 130.57(16) . 2_565 ?
C1 Lu1 Lu1 111.6(3) . 2_565 ?
C18 Lu1 Lu1 138.84(15) . 2_565 ?
Lu1 C1 H1A 109.5 . . ?
Lu1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Lu1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 113.2(7) . . ?
O1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
O1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 110.6(7) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 114.1(8) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 P1 113.7(7) . . ?
C4 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C11 C6 C7 119.2(9) . . ?
C11 C6 P1 122.4(8) . . ?
C7 C6 P1 118.3(8) . . ?
C8 C7 C6 119.6(11) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.3(11) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 120.3(12) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C17 C12 C13 115.4(12) . . ?
C17 C12 P1 120.7(10) . . ?
C13 C12 P1 123.8(10) . . ?
C14 C13 C12 122.1(14) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C15 C14 C13 120.1(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.1(16) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.2(15) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C12 C17 C16 123.0(14) . . ?
C12 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N1 C18 N2 111.9(6) . . ?
N1 C18 N3 123.9(7) . . ?
N2 C18 N3 124.1(7) . . ?
N1 C18 Lu1 55.5(4) . . ?
N2 C18 Lu1 56.9(4) . . ?
N3 C18 Lu1 170.8(5) . . ?
C24 C19 C20 120.8(7) . . ?
C24 C19 N2 121.2(7) . . ?
C20 C19 N2 117.7(7) . . ?
C21 C20 C19 117.7(8) . . ?
C21 C20 C28 121.8(8) . . ?
C19 C20 C28 120.5(7) . . ?
C22 C21 C20 122.2(9) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C21 119.7(9) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 122.3(9) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 117.1(9) . . ?
C19 C24 C25 122.7(8) . . ?
C23 C24 C25 120.1(8) . . ?
C26 C25 C27 108.8(8) . . ?
C26 C25 C24 112.8(8) . . ?
C27 C25 C24 110.3(8) . . ?
C26 C25 H25 108.3 . . ?
C27 C25 H25 108.3 . . ?
C24 C25 H25 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C20 114.1(10) . . ?
C29 C28 C30 108.1(10) . . ?
C20 C28 C30 113.2(9) . . ?
C29 C28 H28 107.0 . . ?
C20 C28 H28 107.0 . . ?
C30 C28 H28 107.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 119.6(7) . . ?
C36 C31 N1 119.4(7) . . ?
C32 C31 N1 120.1(7) . . ?
C33 C32 C31 118.8(7) . . ?
C33 C32 C40 120.1(7) . . ?
C31 C32 C40 121.1(7) . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 119.7(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 119.7(7) . . ?
C35 C36 C37 119.0(7) . . ?
C31 C36 C37 121.3(7) . . ?
C39 C37 C36 111.6(8) . . ?
C39 C37 C38 108.4(8) . . ?
C36 C37 C38 111.0(7) . . ?
C39 C37 H37 108.6 . . ?
C36 C37 H37 108.6 . . ?
C38 C37 H37 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 109.6(7) . . ?
C42 C40 C32 110.8(7) . . ?
C41 C40 C32 113.6(7) . . ?
C42 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
C32 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 C44 113.4(7) . . ?
N3 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
N3 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C49 118.3(9) . . ?
C45 C44 C43 120.0(9) . . ?
C49 C44 C43 121.6(8) . . ?
C44 C45 C46 120.6(11) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.9(11) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.4(10) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 119.4(12) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C44 121.4(11) . . ?
C48 C49 H49 119.3 . . ?
C44 C49 H49 119.3 . . ?
N3 C50 C51 113.5(7) . . ?
N3 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
N3 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C56 117.3(9) . . ?
C52 C51 C50 120.6(9) . . ?
C56 C51 C50 122.0(8) . . ?
C53 C52 C51 121.3(10) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 120.0(9) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 118.9(10) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 121.7(11) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 120.8(9) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C18 N1 C31 129.2(6) . . ?
C18 N1 Lu1 96.0(5) . . ?
C31 N1 Lu1 131.9(5) . . ?
C18 N2 C19 130.0(6) . . ?
C18 N2 Lu1 93.9(4) . . ?
C19 N2 Lu1 133.6(5) . . ?
C18 N3 C50 124.9(6) . . ?
C18 N3 C43 120.5(6) . . ?
C50 N3 C43 114.6(6) . . ?
C2 O1 Lu1 132.8(5) . . ?
C2 O1 Lu1 121.6(5) . 2_565 ?
Lu1 O1 Lu1 105.4(2) . 2_565 ?
C5 P1 C6 101.8(4) . . ?
C5 P1 C12 101.5(5) . . ?
C6 P1 C12 103.2(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 2.183(5) . ?
Lu1 O1 2.197(5) 2_565 ?
Lu1 N1 2.295(6) . ?
Lu1 N2 2.324(6) . ?
Lu1 C1 2.341(9) . ?
Lu1 C18 2.768(7) . ?
Lu1 Lu1 3.4851(8) 2_565 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.421(9) . ?
C2 C3 1.513(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.532(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.490(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P1 1.809(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.389(14) . ?
C6 C7 1.405(15) . ?
C6 P1 1.839(9) . ?
C7 C8 1.385(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.336(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.360(16) . ?
C12 C13 1.397(17) . ?
C12 P1 1.840(12) . ?
C13 C14 1.358(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.33(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 N1 1.327(9) . ?
C18 N2 1.355(9) . ?
C18 N3 1.375(9) . ?
C19 C24 1.398(12) . ?
C19 C20 1.419(12) . ?
C19 N2 1.421(9) . ?
C20 C21 1.384(12) . ?
C20 C28 1.538(14) . ?
C21 C22 1.364(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.346(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.413(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.537(14) . ?
C25 C26 1.502(13) . ?
C25 C27 1.535(15) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.479(17) . ?
C28 C30 1.572(16) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.404(11) . ?
C31 C32 1.411(11) . ?
C31 N1 1.421(9) . ?
C32 C33 1.392(12) . ?
C32 C40 1.534(11) . ?
C33 C34 1.372(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.529(12) . ?
C37 C39 1.507(14) . ?
C37 C38 1.533(13) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.504(12) . ?
C40 C41 1.525(12) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N3 1.495(10) . ?
C43 C44 1.525(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.373(12) . ?
C44 C49 1.376(14) . ?
C45 C46 1.401(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.330(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(15) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 N3 1.467(10) . ?
C50 C51 1.509(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.383(12) . ?
C51 C56 1.391(13) . ?
C52 C53 1.376(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.344(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.370(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
