#------------------------------------------------------------------------------
#$Date: 2022-07-29 01:53:17 +0300 (Fri, 29 Jul 2022) $
#$Revision: 276987 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710835.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_7710835
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            'C109.25 H114.25 Lu2 N6'
_chemical_formula_weight         1861.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 108.391(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.1224(14)
_cell_length_b                   12.8198(5)
_cell_length_c                   23.4595(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.11
_cell_measurement_theta_min      3.28
_cell_volume                     9738.0(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.1127
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.254
_diffrn_reflns_theta_min         3.279
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             3815
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00059(3)
_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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         18621
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0506
_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)+(0.0630P)²+6.8609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12281
_reflns_number_total             18621
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02008d2.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710835
_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   0.876
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.78171(2) 0.79324(2) 0.40644(2) 0.02042(10) Uani 1 1 d . . . . .
Lu2 Lu 0.68138(2) 0.79904(2) 0.40982(2) 0.01995(10) Uani 1 1 d . . . . .
C1 C 0.65766(16) 0.9147(4) 0.3312(2) 0.0542(13) Uani 1 1 d . . . . .
C2 C 0.69408(16) 0.9111(4) 0.3228(2) 0.0519(13) Uani 1 1 d . . . . .
C3 C 0.73087(17) 0.9026(4) 0.3192(2) 0.0537(13) Uani 1 1 d . . . . .
C4 C 0.76994(16) 0.8920(4) 0.3197(2) 0.0555(13) Uani 1 1 d . . . . .
C5 C 0.62415(17) 0.9834(5) 0.2955(3) 0.0616(14) Uani 1 1 d . . . . .
C6 C 0.58480(19) 0.9745(5) 0.2988(3) 0.0765(18) Uani 1 1 d . . . . .
H6 H 0.578946 0.920618 0.322732 0.092 Uiso 1 1 calc R U . . .
C7 C 0.5531(2) 1.0425(6) 0.2681(3) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.526117 1.034741 0.271096 0.107 Uiso 1 1 calc R U . . .
C8 C 0.5615(2) 1.1206(6) 0.2337(3) 0.094(2) Uani 1 1 d . . . . .
H8 H 0.540379 1.168355 0.213478 0.113 Uiso 1 1 calc R U . . .
C9 C 0.6006(2) 1.1302(6) 0.2282(4) 0.097(2) Uani 1 1 d . . . . .
H9 H 0.606250 1.183788 0.203888 0.116 Uiso 1 1 calc R U . . .
C10 C 0.6312(2) 1.0614(5) 0.2582(3) 0.0764(18) Uani 1 1 d . . . . .
H10 H 0.657743 1.067132 0.253505 0.092 Uiso 1 1 calc R U . . .
C11 C 0.78522(19) 0.9458(4) 0.2756(3) 0.0626(15) Uani 1 1 d . . . . .
C12 C 0.7595(2) 1.0015(5) 0.2280(3) 0.0736(17) Uani 1 1 d . . . . .
H12 H 0.731018 1.007363 0.223968 0.088 Uiso 1 1 calc R U . . .
C13 C 0.7745(3) 1.0489(6) 0.1860(3) 0.097(2) Uani 1 1 d . . . . .
H13 H 0.755982 1.085670 0.153327 0.116 Uiso 1 1 calc R U . . .
C14 C 0.8149(3) 1.0437(6) 0.1909(4) 0.102(3) Uani 1 1 d . . . . .
H14 H 0.825026 1.077843 0.162367 0.123 Uiso 1 1 calc R U . . .
C15 C 0.8415(3) 0.9882(6) 0.2377(4) 0.109(3) Uani 1 1 d . . . . .
H15 H 0.869954 0.983406 0.241533 0.131 Uiso 1 1 calc R U . . .
C16 C 0.8262(2) 0.9393(5) 0.2796(3) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.844556 0.900621 0.311449 0.103 Uiso 1 1 calc R U . . .
C17 C 0.72421(16) 0.6705(4) 0.3826(3) 0.0512(12) Uani 1 1 d . . . . .
C18 C 0.72037(16) 0.5844(4) 0.3584(2) 0.0519(12) Uani 1 1 d D . . . .
C19 C 0.7179(4) 0.4803(6) 0.3348(6) 0.0676(19) Uani 0.454(11) 1 d DG U P A 1
C20 C 0.6925(4) 0.4078(8) 0.3498(6) 0.079(2) Uani 0.454(11) 1 d G U P A 1
H20 H 0.675971 0.428180 0.373718 0.095 Uiso 0.454(11) 1 calc R U P A 1
C21 C 0.6914(4) 0.3054(8) 0.3298(7) 0.085(2) Uani 0.454(11) 1 d G U P A 1
H21 H 0.674021 0.255822 0.340101 0.101 Uiso 0.454(11) 1 calc R U P A 1
C22 C 0.7156(4) 0.2756(7) 0.2948(6) 0.083(2) Uani 0.454(11) 1 d G U P A 1
H22 H 0.714811 0.205577 0.281195 0.100 Uiso 0.454(11) 1 calc R U P A 1
C23 C 0.7410(4) 0.3481(9) 0.2798(6) 0.080(2) Uani 0.454(11) 1 d G U P A 1
H23 H 0.757551 0.327690 0.255905 0.096 Uiso 0.454(11) 1 calc R U P A 1
C24 C 0.7421(4) 0.4505(8) 0.2998(6) 0.070(2) Uani 0.454(11) 1 d G U P A 1
H24 H 0.759502 0.500048 0.289521 0.084 Uiso 0.454(11) 1 calc R U P A 1
C25 C 0.74679(15) 0.8769(4) 0.4682(2) 0.0497(12) Uani 1 1 d . . . . .
C26 C 0.75367(15) 0.9488(4) 0.5045(2) 0.0479(12) Uani 1 1 d . . . . .
C27 C 0.76303(16) 1.0309(4) 0.5490(3) 0.0532(13) Uani 1 1 d . . . . .
C28 C 0.7587(2) 1.1340(5) 0.5326(3) 0.0771(18) Uani 1 1 d . . . . .
H28 H 0.749213 1.151778 0.491208 0.093 Uiso 1 1 calc R U . . .
C29 C 0.7680(2) 1.2138(5) 0.5758(3) 0.088(2) Uani 1 1 d . . . . .
H29 H 0.765157 1.285118 0.564172 0.106 Uiso 1 1 calc R U . . .
C30 C 0.7813(2) 1.1856(5) 0.6361(4) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.787976 1.238205 0.666144 0.099 Uiso 1 1 calc R U . . .
C31 C 0.7850(2) 1.0826(5) 0.6525(3) 0.085(2) Uani 1 1 d . . . . .
H31 H 0.793643 1.064029 0.693836 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7763(2) 1.0058(5) 0.6092(3) 0.0701(16) Uani 1 1 d . . . . .
H32 H 0.779462 0.934605 0.620942 0.084 Uiso 1 1 calc R U . . .
C33 C 0.86470(15) 0.7518(4) 0.4550(2) 0.0467(11) Uani 1 1 d . . . . .
C34 C 0.86028(15) 0.9142(4) 0.5111(3) 0.0560(14) Uani 1 1 d . . . . .
C35 C 0.87397(17) 0.8873(5) 0.5718(3) 0.0696(17) Uani 1 1 d . . . . .
C36 C 0.8830(2) 0.9690(7) 0.6145(3) 0.091(2) Uani 1 1 d . . . . .
H36 H 0.892626 0.952635 0.656140 0.109 Uiso 1 1 calc R U . . .
C37 C 0.8782(2) 1.0720(8) 0.5967(5) 0.097(2) Uani 1 1 d . U . . .
H37 H 0.883565 1.126028 0.625948 0.117 Uiso 1 1 calc R U . . .
C38 C 0.8660(2) 1.0954(6) 0.5387(5) 0.099(3) Uani 1 1 d . . . . .
H38 H 0.863438 1.166832 0.527285 0.119 Uiso 1 1 calc R U . . .
C39 C 0.85670(18) 1.0199(4) 0.4939(3) 0.0706(18) Uani 1 1 d . . . . .
C40 C 0.8450(2) 1.0516(5) 0.4277(4) 0.088(2) Uani 1 1 d . . . . .
H40 H 0.840133 0.985891 0.403496 0.106 Uiso 1 1 calc R U . . .
C41 C 0.8811(2) 1.1099(6) 0.4149(4) 0.110(3) Uani 1 1 d . U . . .
H41A H 0.888747 1.170988 0.441178 0.164 Uiso 1 1 calc R U . . .
H41B H 0.872495 1.132399 0.372845 0.164 Uiso 1 1 calc R U . . .
H41C H 0.904947 1.063107 0.422572 0.164 Uiso 1 1 calc R U . . .
C42 C 0.8055(2) 1.1154(5) 0.4068(4) 0.103(3) Uani 1 1 d . . . . .
H42A H 0.782411 1.073557 0.410490 0.154 Uiso 1 1 calc R U . . .
H42B H 0.800133 1.135625 0.364727 0.154 Uiso 1 1 calc R U . . .
H42C H 0.808552 1.178159 0.431664 0.154 Uiso 1 1 calc R U . . .
C43 C 0.87621(19) 0.7746(6) 0.5922(3) 0.0778(19) Uani 1 1 d . . . . .
H43 H 0.879336 0.730734 0.558696 0.093 Uiso 1 1 calc R U . . .
C44 C 0.9131(3) 0.7509(9) 0.6477(3) 0.127(3) Uani 1 1 d . . . . .
H44A H 0.938786 0.762794 0.638345 0.190 Uiso 1 1 calc R U . . .
H44B H 0.911861 0.677973 0.659515 0.190 Uiso 1 1 calc R U . . .
H44C H 0.912315 0.796729 0.680739 0.190 Uiso 1 1 calc R U . . .
C45 C 0.8356(2) 0.7422(7) 0.6023(4) 0.096(2) Uani 1 1 d . . . . .
H45A H 0.831670 0.783102 0.635332 0.144 Uiso 1 1 calc R U . . .
H45B H 0.836778 0.667824 0.612469 0.144 Uiso 1 1 calc R U . . .
H45C H 0.812579 0.754772 0.565583 0.144 Uiso 1 1 calc R U . . .
C46 C 0.84233(15) 0.5803(4) 0.4039(2) 0.0494(12) Uani 1 1 d . . . . .
C47 C 0.84140(16) 0.4908(4) 0.4389(3) 0.0592(14) Uani 1 1 d . . . . .
C48 C 0.84393(18) 0.3932(5) 0.4145(3) 0.0735(18) Uani 1 1 d . . . . .
H48 H 0.842726 0.332707 0.437284 0.088 Uiso 1 1 calc R U . . .
C49 C 0.8482(2) 0.3815(5) 0.3580(4) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.849959 0.313990 0.342363 0.098 Uiso 1 1 calc R U . . .
C50 C 0.84972(17) 0.4698(5) 0.3245(3) 0.0700(17) Uani 1 1 d . . . . .
H50 H 0.853423 0.462190 0.286283 0.084 Uiso 1 1 calc R U . . .
C51 C 0.84595(17) 0.5691(4) 0.3460(3) 0.0614(15) Uani 1 1 d . . . . .
C52 C 0.8453(2) 0.6629(5) 0.3066(3) 0.0734(17) Uani 1 1 d . . . . .
H52 H 0.849404 0.726525 0.332483 0.088 Uiso 1 1 calc R U . . .
C53 C 0.8787(3) 0.6619(8) 0.2769(4) 0.132(3) Uani 1 1 d . . . . .
H53A H 0.905586 0.651717 0.307510 0.198 Uiso 1 1 calc R U . . .
H53B H 0.878563 0.728505 0.256359 0.198 Uiso 1 1 calc R U . . .
H53C H 0.873479 0.604880 0.247669 0.198 Uiso 1 1 calc R U . . .
C54 C 0.8025(3) 0.6724(6) 0.2578(3) 0.104(3) Uani 1 1 d . . . . .
H54A H 0.801524 0.736672 0.234720 0.156 Uiso 1 1 calc R U . . .
H54B H 0.780831 0.674412 0.276996 0.156 Uiso 1 1 calc R U . . .
H54C H 0.798050 0.612224 0.230733 0.156 Uiso 1 1 calc R U . . .
C55 C 0.83782(18) 0.5005(5) 0.5012(3) 0.0676(16) Uani 1 1 d . . . . .
H55 H 0.846773 0.572704 0.515780 0.081 Uiso 1 1 calc R U . . .
C56 C 0.7928(2) 0.4877(8) 0.5010(4) 0.124(3) Uani 1 1 d . U . . .
H56A H 0.775824 0.543556 0.477051 0.187 Uiso 1 1 calc R U . . .
H56B H 0.791927 0.491278 0.542263 0.187 Uiso 1 1 calc R U . . .
H56C H 0.782203 0.419931 0.483456 0.187 Uiso 1 1 calc R U . . .
C57 C 0.8654(2) 0.4247(6) 0.5465(3) 0.101(2) Uani 1 1 d . . . . .
H57A H 0.853057 0.354935 0.539993 0.152 Uiso 1 1 calc R U . . .
H57B H 0.868115 0.448030 0.587319 0.152 Uiso 1 1 calc R U . . .
H57C H 0.892740 0.422483 0.541145 0.152 Uiso 1 1 calc R U . . .
C58 C 0.92849(16) 0.6459(4) 0.4636(3) 0.0648(14) Uani 1 1 d D . . . .
H58A H 0.938121 0.650655 0.428085 0.078 Uiso 0.5 1 calc R U P B 1
H58B H 0.908655 0.587318 0.456822 0.078 Uiso 0.5 1 calc R U P B 1
C59 C 0.9659(3) 0.6210(11) 0.5193(4) 0.063(2) Uani 0.5 1 d DG U P C 1
C60 C 1.0060(3) 0.6310(12) 0.5172(4) 0.066(2) Uani 0.5 1 d G U P C 1
H60 H 1.010606 0.654843 0.481536 0.080 Uiso 0.5 1 calc R U P C 1
C61 C 1.0393(2) 0.6061(10) 0.5673(4) 0.074(2) Uani 0.5 1 d G U P C 1
H61 H 1.066669 0.612961 0.565895 0.089 Uiso 0.5 1 calc R U P C 1
C62 C 1.0325(2) 0.5712(9) 0.6195(4) 0.077(3) Uani 0.5 1 d G U P C 1
H62 H 1.055251 0.554222 0.653771 0.093 Uiso 0.5 1 calc R U P C 1
C63 C 0.9924(3) 0.5612(8) 0.6216(4) 0.076(3) Uani 0.5 1 d G U P C 1
H63 H 0.987769 0.537364 0.657287 0.091 Uiso 0.5 1 calc R U P C 1
C64 C 0.9591(2) 0.5861(9) 0.5715(5) 0.070(2) Uani 0.5 1 d G U P C 1
H64 H 0.931705 0.579245 0.572928 0.084 Uiso 0.5 1 calc R U P C 1
C65 C 0.93374(17) 0.8353(4) 0.4836(3) 0.0677(16) Uani 1 1 d . . . . .
H65A H 0.953682 0.825534 0.524312 0.081 Uiso 1 1 calc R U . . .
H65B H 0.916774 0.897377 0.484836 0.081 Uiso 1 1 calc R U . . .
C66 C 0.95724(18) 0.8555(5) 0.4403(4) 0.0721(18) Uani 1 1 d . . . . .
C67 C 0.9387(2) 0.8531(7) 0.3790(4) 0.100(2) Uani 1 1 d . . . . .
H67 H 0.910415 0.834068 0.362894 0.120 Uiso 1 1 calc R U . . .
C68 C 0.9612(3) 0.8788(9) 0.3401(4) 0.131(3) Uani 1 1 d . . . . .
H68 H 0.948285 0.877022 0.297790 0.158 Uiso 1 1 calc R U . . .
C69 C 1.0016(3) 0.9060(9) 0.3633(6) 0.143(4) Uani 1 1 d . . . . .
H69 H 1.016988 0.922260 0.336993 0.172 Uiso 1 1 calc R U . . .
C70 C 1.0205(3) 0.9104(7) 0.4242(5) 0.112(3) Uani 1 1 d . . . . .
H70 H 1.048587 0.930992 0.440001 0.135 Uiso 1 1 calc R U . . .
C71 C 0.9988(2) 0.8853(5) 0.4621(4) 0.085(2) Uani 1 1 d . . . . .
H71 H 1.012180 0.888002 0.504251 0.102 Uiso 1 1 calc R U . . .
C72 C 0.61943(15) 0.7543(4) 0.4570(2) 0.0465(11) Uani 1 1 d . . . . .
C73 C 0.60990(16) 0.6009(4) 0.3870(3) 0.0559(14) Uani 1 1 d . . . . .
C74 C 0.59064(18) 0.5952(5) 0.3237(3) 0.0696(17) Uani 1 1 d . . . . .
C75 C 0.5756(2) 0.5001(6) 0.2984(3) 0.091(2) Uani 1 1 d . . . . .
H75 H 0.562733 0.495968 0.256176 0.110 Uiso 1 1 calc R U . . .
C76 C 0.5786(2) 0.4130(6) 0.3316(4) 0.093(2) Uani 1 1 d . . . . .
H76 H 0.567040 0.349241 0.313178 0.112 Uiso 1 1 calc R U . . .
C77 C 0.5985(2) 0.4175(5) 0.3924(4) 0.079(2) Uani 1 1 d . . . . .
H77 H 0.601331 0.355233 0.415298 0.095 Uiso 1 1 calc R U . . .
C78 C 0.61468(17) 0.5103(4) 0.4219(3) 0.0589(14) Uani 1 1 d . . . . .
C79 C 0.63901(19) 0.5085(4) 0.4880(3) 0.0688(16) Uani 1 1 d . . . . .
H79 H 0.635613 0.578420 0.504767 0.083 Uiso 1 1 calc R U . . .
C80 C 0.6849(2) 0.4950(7) 0.4959(4) 0.105(2) Uani 1 1 d . . . . .
H80A H 0.689596 0.425695 0.481585 0.157 Uiso 1 1 calc R U . . .
H80B H 0.700919 0.501974 0.538471 0.157 Uiso 1 1 calc R U . . .
H80C H 0.693653 0.548525 0.472639 0.157 Uiso 1 1 calc R U . . .
C81 C 0.6243(3) 0.4276(5) 0.5238(4) 0.103(3) Uani 1 1 d . . . . .
H81A H 0.594918 0.438294 0.518183 0.155 Uiso 1 1 calc R U . . .
H81B H 0.640103 0.434542 0.566483 0.155 Uiso 1 1 calc R U . . .
H81C H 0.628500 0.357664 0.509854 0.155 Uiso 1 1 calc R U . . .
C82 C 0.5859(2) 0.6905(6) 0.2843(3) 0.083(2) Uani 1 1 d . . . . .
H82 H 0.598828 0.750203 0.311050 0.099 Uiso 1 1 calc R U . . .
C83 C 0.5408(3) 0.7190(7) 0.2535(4) 0.116(3) Uani 1 1 d . . . . .
H83A H 0.527075 0.662192 0.226716 0.175 Uiso 1 1 calc R U . . .
H83B H 0.539312 0.783071 0.230122 0.175 Uiso 1 1 calc R U . . .
H83C H 0.527115 0.730128 0.283965 0.175 Uiso 1 1 calc R U . . .
C84 C 0.6094(3) 0.6783(8) 0.2387(4) 0.127(3) Uani 1 1 d . . . . .
H84A H 0.638299 0.660900 0.259847 0.191 Uiso 1 1 calc R U . . .
H84B H 0.608091 0.743833 0.216638 0.191 Uiso 1 1 calc R U . . .
H84C H 0.596789 0.622324 0.210357 0.191 Uiso 1 1 calc R U . . .
C85 C 0.65625(14) 0.8930(4) 0.5303(2) 0.0488(12) Uani 1 1 d . . . . .
C86 C 0.67597(16) 0.8567(4) 0.5899(3) 0.0568(14) Uani 1 1 d . . . . .
C87 C 0.68414(18) 0.9301(6) 0.6362(3) 0.0730(18) Uani 1 1 d . . . . .
H87 H 0.696452 0.907162 0.676371 0.088 Uiso 1 1 calc R U . . .
C88 C 0.67525(19) 1.0321(6) 0.6261(3) 0.081(2) Uani 1 1 d . . . . .
H88 H 0.681889 1.079868 0.658651 0.098 Uiso 1 1 calc R U . . .
C89 C 0.65650(19) 1.0669(5) 0.5683(3) 0.0745(18) Uani 1 1 d . . . . .
H89 H 0.650343 1.139034 0.561614 0.089 Uiso 1 1 calc R U . . .
C90 C 0.64619(16) 0.9981(4) 0.5187(3) 0.0596(14) Uani 1 1 d . . . . .
C91 C 0.62435(18) 1.0392(4) 0.4566(3) 0.0640(15) Uani 1 1 d . . . . .
H91 H 0.617383 0.978163 0.428676 0.077 Uiso 1 1 calc R U . . .
C92 C 0.5838(2) 1.0939(5) 0.4537(3) 0.0822(19) Uani 1 1 d . . . . .
H92A H 0.565482 1.044456 0.464740 0.123 Uiso 1 1 calc R U . . .
H92B H 0.570305 1.119229 0.412735 0.123 Uiso 1 1 calc R U . . .
H92C H 0.589584 1.152916 0.481637 0.123 Uiso 1 1 calc R U . . .
C93 C 0.6520(2) 1.1128(5) 0.4345(3) 0.088(2) Uani 1 1 d . . . . .
H93A H 0.660686 1.171415 0.462473 0.131 Uiso 1 1 calc R U . . .
H93B H 0.636493 1.139300 0.394533 0.131 Uiso 1 1 calc R U . . .
H93C H 0.676373 1.074759 0.432323 0.131 Uiso 1 1 calc R U . . .
C94 C 0.68681(17) 0.7427(5) 0.6023(3) 0.0595(14) Uani 1 1 d . . . . .
H94 H 0.667542 0.701919 0.568675 0.071 Uiso 1 1 calc R U . . .
C95 C 0.6814(2) 0.7023(6) 0.6606(3) 0.087(2) Uani 1 1 d . . . . .
H95A H 0.702351 0.733617 0.694984 0.130 Uiso 1 1 calc R U . . .
H95B H 0.684405 0.626200 0.662369 0.130 Uiso 1 1 calc R U . . .
H95C H 0.653805 0.721027 0.661908 0.130 Uiso 1 1 calc R U . . .
C96 C 0.73089(19) 0.7215(5) 0.6007(3) 0.0745(17) Uani 1 1 d . . . . .
H96A H 0.732651 0.740021 0.561029 0.112 Uiso 1 1 calc R U . . .
H96B H 0.737463 0.647442 0.608514 0.112 Uiso 1 1 calc R U . . .
H96C H 0.750607 0.763715 0.631492 0.112 Uiso 1 1 calc R U . . .
C97 C 0.57709(16) 0.7933(4) 0.5250(2) 0.0560(13) Uani 1 1 d . . . . .
H97A H 0.561426 0.859120 0.513427 0.067 Uiso 1 1 calc R U . . .
H97B H 0.604333 0.810677 0.554133 0.067 Uiso 1 1 calc R U . . .
C98 C 0.55429(17) 0.7230(4) 0.5548(3) 0.0585(14) Uani 1 1 d . . . . .
C99 C 0.5714(2) 0.6286(5) 0.5800(3) 0.0773(19) Uani 1 1 d . . . . .
H99 H 0.597313 0.607299 0.576684 0.093 Uiso 1 1 calc R U . . .
C100 C 0.5517(2) 0.5662(5) 0.6091(3) 0.089(2) Uani 1 1 d . . . . .
H100 H 0.564175 0.502706 0.626550 0.107 Uiso 1 1 calc R U . . .
C101 C 0.5137(2) 0.5941(6) 0.6137(3) 0.0808(19) Uani 1 1 d . . . . .
H101 H 0.499256 0.548748 0.632185 0.097 Uiso 1 1 calc R U . . .
C102 C 0.4976(2) 0.6867(5) 0.5915(3) 0.0735(17) Uani 1 1 d . . . . .
H102 H 0.471999 0.707882 0.595790 0.088 Uiso 1 1 calc R U . . .
C103 C 0.51745(17) 0.7517(5) 0.5626(3) 0.0629(14) Uani 1 1 d . . . . .
H103 H 0.505506 0.817197 0.547882 0.075 Uiso 1 1 calc R U . . .
C104 C 0.54558(17) 0.7014(5) 0.4288(3) 0.0709(17) Uani 1 1 d . . . . .
H10A H 0.537607 0.638952 0.447385 0.085 Uiso 1 1 calc R U . . .
H10B H 0.551198 0.678762 0.391787 0.085 Uiso 1 1 calc R U . . .
C105 C 0.50944(18) 0.7785(5) 0.4119(3) 0.0642(15) Uani 1 1 d . . . . .
C106 C 0.47144(17) 0.7480(6) 0.4150(3) 0.0700(16) Uani 1 1 d . . . . .
H106 H 0.468066 0.679187 0.427745 0.084 Uiso 1 1 calc R U . . .
C107 C 0.4387(2) 0.8143(7) 0.4004(3) 0.092(2) Uani 1 1 d . U . . .
H107 H 0.412819 0.790850 0.402476 0.111 Uiso 1 1 calc R U . . .
C108 C 0.4427(2) 0.9155(8) 0.3824(3) 0.099(3) Uani 1 1 d . . . . .
H108 H 0.419879 0.962165 0.372714 0.118 Uiso 1 1 calc R U . . .
C109 C 0.4800(3) 0.9463(7) 0.3789(3) 0.099(2) Uani 1 1 d . . . . .
H109 H 0.483133 1.015287 0.366127 0.119 Uiso 1 1 calc R U . . .
C110 C 0.5139(2) 0.8785(6) 0.3938(3) 0.0772(18) Uani 1 1 d . . . . .
H110 H 0.539779 0.901434 0.391306 0.093 Uiso 1 1 calc R U . . .
N1 N 0.84562(12) 0.8386(3) 0.46545(19) 0.0480(10) Uani 1 1 d . . . . .
N2 N 0.83653(12) 0.6793(3) 0.42680(18) 0.0459(10) Uani 1 1 d . . . . .
N3 N 0.90666(12) 0.7435(3) 0.4683(2) 0.0555(11) Uani 1 1 d . . . . .
N4 N 0.65068(12) 0.8200(3) 0.48220(18) 0.0460(10) Uani 1 1 d . . . . .
N5 N 0.62719(13) 0.6982(3) 0.4124(2) 0.0523(10) Uani 1 1 d . . . . .
N6 N 0.58340(12) 0.7455(3) 0.4705(2) 0.0524(10) Uani 1 1 d . . . . .
C59A C 0.9679(3) 0.6344(15) 0.5116(6) 0.064(2) Uani 0.395(7) 1 d DG U P C 2
C60A C 1.0045(4) 0.6375(16) 0.4975(5) 0.067(2) Uani 0.395(7) 1 d G U P C 2
H60A H 1.003817 0.650536 0.457296 0.080 Uiso 0.395(7) 1 calc R U P C 2
C61A C 1.0420(3) 0.6217(13) 0.5421(5) 0.075(3) Uani 0.395(7) 1 d G U P C 2
H61A H 1.067042 0.623894 0.532377 0.091 Uiso 0.395(7) 1 calc R U P C 2
C62A C 1.0430(3) 0.6027(12) 0.6008(5) 0.081(3) Uani 0.395(7) 1 d G U P C 2
H62A H 1.068681 0.591883 0.631303 0.097 Uiso 0.395(7) 1 calc R U P C 2
C63A C 1.0064(3) 0.5995(11) 0.6150(5) 0.080(3) Uani 0.395(7) 1 d G U P C 2
H63A H 1.007095 0.586514 0.655149 0.096 Uiso 0.395(7) 1 calc R U P C 2
C64A C 0.9689(3) 0.6153(12) 0.5704(7) 0.071(3) Uani 0.395(7) 1 d G U P C 2
H64A H 0.943870 0.613155 0.580069 0.085 Uiso 0.395(7) 1 calc R U P C 2
C19A C 0.7137(3) 0.4846(5) 0.3302(5) 0.0670(18) Uani 0.546(11) 1 d DG U P A 2
C20A C 0.7454(3) 0.4352(8) 0.3151(6) 0.072(2) Uani 0.546(11) 1 d G U P A 2
H20A H 0.771245 0.469032 0.322237 0.087 Uiso 0.546(11) 1 calc R U P A 2
C21A C 0.7392(3) 0.3362(8) 0.2897(5) 0.080(2) Uani 0.546(11) 1 d G U P A 2
H21A H 0.760786 0.302396 0.279375 0.097 Uiso 0.546(11) 1 calc R U P A 2
C22A C 0.7013(3) 0.2866(6) 0.2793(5) 0.087(2) Uani 0.546(11) 1 d G U P A 2
H22A H 0.697073 0.218967 0.261863 0.104 Uiso 0.546(11) 1 calc R U P A 2
C23A C 0.6697(3) 0.3360(7) 0.2943(6) 0.088(2) Uani 0.546(11) 1 d G U P A 2
H23A H 0.643818 0.302175 0.287214 0.106 Uiso 0.546(11) 1 calc R U P A 2
C24A C 0.6759(3) 0.4350(7) 0.3198(5) 0.079(2) Uani 0.546(11) 1 d G U P A 2
H24A H 0.654277 0.468811 0.330077 0.095 Uiso 0.546(11) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'
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 N2 58.13(14) . . ?
N1 Lu1 C4 105.27(17) . . ?
N2 Lu1 C4 115.62(17) . . ?
N1 Lu1 C25 94.71(16) . . ?
N2 Lu1 C25 133.17(16) . . ?
C4 Lu1 C25 107.71(18) . . ?
N1 Lu1 C17 149.07(17) . . ?
N2 Lu1 C17 100.40(16) . . ?
C4 Lu1 C17 104.28(19) . . ?
C25 Lu1 C17 84.83(17) . . ?
N1 Lu1 C3 127.70(16) . . ?
N2 Lu1 C3 142.45(16) . . ?
C4 Lu1 C3 30.50(17) . . ?
C25 Lu1 C3 84.29(17) . . ?
C17 Lu1 C3 83.11(17) . . ?
N1 Lu1 C33 29.23(14) . . ?
N2 Lu1 C33 29.33(14) . . ?
C4 Lu1 C33 109.81(17) . . ?
C25 Lu1 C33 118.62(16) . . ?
C17 Lu1 C33 128.26(16) . . ?
C3 Lu1 C33 139.90(16) . . ?
N1 Lu1 Lu2 138.88(10) . . ?
N2 Lu1 Lu2 139.14(10) . . ?
C4 Lu1 Lu2 96.31(13) . . ?
C25 Lu1 Lu2 44.86(12) . . ?
C17 Lu1 Lu2 44.49(12) . . ?
C3 Lu1 Lu2 65.85(12) . . ?
C33 Lu1 Lu2 153.42(11) . . ?
N5 Lu2 N4 58.47(14) . . ?
N5 Lu2 C1 107.70(17) . . ?
N4 Lu2 C1 113.17(17) . . ?
N5 Lu2 C17 100.61(16) . . ?
N4 Lu2 C17 137.43(16) . . ?
C1 Lu2 C17 108.40(19) . . ?
N5 Lu2 C25 145.84(17) . . ?
N4 Lu2 C25 95.04(16) . . ?
C1 Lu2 C25 102.41(18) . . ?
C17 Lu2 C25 84.54(17) . . ?
N5 Lu2 C2 131.55(16) . . ?
N4 Lu2 C2 137.65(15) . . ?
C1 Lu2 C2 29.94(16) . . ?
C17 Lu2 C2 84.64(17) . . ?
C25 Lu2 C2 82.36(17) . . ?
N5 Lu2 C72 29.73(14) . . ?
N4 Lu2 C72 29.20(14) . . ?
C1 Lu2 C72 109.72(17) . . ?
C17 Lu2 C72 124.88(16) . . ?
C25 Lu2 C72 123.10(16) . . ?
C2 Lu2 C72 139.65(15) . . ?
N5 Lu2 Lu1 144.10(11) . . ?
N4 Lu2 Lu1 135.53(10) . . ?
C1 Lu2 Lu1 95.49(13) . . ?
C17 Lu2 Lu1 44.97(12) . . ?
C25 Lu2 Lu1 44.07(12) . . ?
C2 Lu2 Lu1 65.67(11) . . ?
C72 Lu2 Lu1 154.54(10) . . ?
C2 C1 C5 122.3(5) . . ?
C2 C1 Lu2 89.3(3) . . ?
C5 C1 Lu2 148.3(4) . . ?
C3 C2 C1 174.7(6) . . ?
C3 C2 Lu2 113.9(4) . . ?
C1 C2 Lu2 60.8(3) . . ?
C2 C3 C4 175.8(6) . . ?
C2 C3 Lu1 114.3(4) . . ?
C4 C3 Lu1 61.8(3) . . ?
C3 C4 C11 121.4(5) . . ?
C3 C4 Lu1 87.7(3) . . ?
C11 C4 Lu1 150.7(4) . . ?
C6 C5 C10 117.3(6) . . ?
C6 C5 C1 121.0(5) . . ?
C10 C5 C1 121.7(5) . . ?
C5 C6 C7 122.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C5 121.7(7) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C16 C11 C12 117.3(6) . . ?
C16 C11 C4 120.2(5) . . ?
C12 C11 C4 122.4(6) . . ?
C11 C12 C13 121.3(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.2(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.7(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.5(7) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 Lu2 138.5(4) . . ?
C18 C17 Lu1 130.2(4) . . ?
Lu2 C17 Lu1 90.53(17) . . ?
C17 C18 C19A 177.0(7) . . ?
C17 C18 C19 175.3(8) . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 119.2(8) . . ?
C24 C19 C18 120.7(8) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 Lu1 137.1(4) . . ?
C26 C25 Lu2 129.8(4) . . ?
Lu1 C25 Lu2 91.07(18) . . ?
C25 C26 C27 177.7(6) . . ?
C28 C27 C32 118.9(5) . . ?
C28 C27 C26 121.4(5) . . ?
C32 C27 C26 119.7(5) . . ?
C27 C28 C29 121.4(7) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.1(6) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 120.1(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.9(6) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
N1 C33 N2 110.3(4) . . ?
N1 C33 N3 123.5(4) . . ?
N2 C33 N3 126.1(4) . . ?
N1 C33 Lu1 54.8(2) . . ?
N2 C33 Lu1 56.6(2) . . ?
N3 C33 Lu1 167.2(4) . . ?
C35 C34 C39 120.1(6) . . ?
C35 C34 N1 121.9(5) . . ?
C39 C34 N1 117.7(5) . . ?
C34 C35 C36 117.9(7) . . ?
C34 C35 C43 121.7(5) . . ?
C36 C35 C43 120.1(7) . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 122.8(8) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 118.4(7) . . ?
C38 C39 C40 120.4(7) . . ?
C34 C39 C40 121.2(5) . . ?
C42 C40 C39 113.0(6) . . ?
C42 C40 C41 110.8(6) . . ?
C39 C40 C41 110.9(6) . . ?
C42 C40 H40 107.3 . . ?
C39 C40 H40 107.3 . . ?
C41 C40 H40 107.3 . . ?
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 . . ?
C35 C43 C44 113.9(7) . . ?
C35 C43 C45 110.5(5) . . ?
C44 C43 C45 110.8(6) . . ?
C35 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C45 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 N2 121.5(5) . . ?
C51 C46 C47 120.0(5) . . ?
N2 C46 C47 118.3(5) . . ?
C48 C47 C46 118.4(6) . . ?
C48 C47 C55 120.4(5) . . ?
C46 C47 C55 121.2(5) . . ?
C49 C48 C47 121.9(6) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.1(6) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 121.2(6) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C46 119.2(6) . . ?
C50 C51 C52 119.5(6) . . ?
C46 C51 C52 121.2(5) . . ?
C53 C52 C51 113.9(6) . . ?
C53 C52 C54 109.4(6) . . ?
C51 C52 C54 110.1(6) . . ?
C53 C52 H52 107.7 . . ?
C51 C52 H52 107.7 . . ?
C54 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C57 113.6(5) . . ?
C47 C55 C56 111.8(6) . . ?
C57 C55 C56 109.2(6) . . ?
C47 C55 H55 107.3 . . ?
C57 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59A C58 N3 113.0(9) . . ?
N3 C58 C59 114.5(7) . . ?
N3 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
N3 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C58 120.7(8) . . ?
C64 C59 C58 119.3(8) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
N3 C65 C66 113.6(5) . . ?
N3 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
N3 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C67 C66 C71 117.8(7) . . ?
C67 C66 C65 122.3(6) . . ?
C71 C66 C65 119.7(7) . . ?
C66 C67 C68 120.5(8) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 119.6(9) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.8(9) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C71 C70 C69 119.8(8) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C66 121.5(8) . . ?
C70 C71 H71 119.3 . . ?
C66 C71 H71 119.3 . . ?
N4 C72 N5 110.5(4) . . ?
N4 C72 N6 126.7(4) . . ?
N5 C72 N6 122.8(4) . . ?
N4 C72 Lu2 55.9(2) . . ?
N5 C72 Lu2 55.8(2) . . ?
N6 C72 Lu2 167.4(4) . . ?
C78 C73 C74 119.9(5) . . ?
C78 C73 N5 121.6(5) . . ?
C74 C73 N5 118.3(5) . . ?
C75 C74 C73 118.6(6) . . ?
C75 C74 C82 119.9(6) . . ?
C73 C74 C82 121.5(5) . . ?
C76 C75 C74 122.3(7) . . ?
C76 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
C75 C76 C77 119.2(6) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C76 C77 C78 122.6(7) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C77 C78 C73 117.4(6) . . ?
C77 C78 C79 119.9(6) . . ?
C73 C78 C79 122.5(5) . . ?
C78 C79 C81 114.1(6) . . ?
C78 C79 C80 109.7(5) . . ?
C81 C79 C80 111.1(6) . . ?
C78 C79 H79 107.2 . . ?
C81 C79 H79 107.2 . . ?
C80 C79 H79 107.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C74 C82 C83 112.4(5) . . ?
C74 C82 C84 111.5(7) . . ?
C83 C82 C84 111.5(7) . . ?
C74 C82 H82 107.0 . . ?
C83 C82 H82 107.0 . . ?
C84 C82 H82 107.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 121.2(5) . . ?
C90 C85 N4 120.9(5) . . ?
C86 C85 N4 117.6(5) . . ?
C87 C86 C85 117.3(5) . . ?
C87 C86 C94 121.7(5) . . ?
C85 C86 C94 121.0(5) . . ?
C88 C87 C86 122.6(7) . . ?
C88 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C87 C88 C89 119.8(6) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C88 C89 C90 121.7(6) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C85 C90 C89 117.4(6) . . ?
C85 C90 C91 122.9(5) . . ?
C89 C90 C91 119.7(5) . . ?
C90 C91 C92 111.6(5) . . ?
C90 C91 C93 111.9(5) . . ?
C92 C91 C93 110.2(5) . . ?
C90 C91 H91 107.7 . . ?
C92 C91 H91 107.7 . . ?
C93 C91 H91 107.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C86 C94 C95 114.1(5) . . ?
C86 C94 C96 110.3(5) . . ?
C95 C94 C96 111.0(5) . . ?
C86 C94 H94 107.0 . . ?
C95 C94 H94 107.0 . . ?
C96 C94 H94 107.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N6 C97 C98 112.9(4) . . ?
N6 C97 H97A 109.0 . . ?
C98 C97 H97A 109.0 . . ?
N6 C97 H97B 109.0 . . ?
C98 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C103 C98 C99 117.1(5) . . ?
C103 C98 C97 122.1(5) . . ?
C99 C98 C97 120.6(5) . . ?
C100 C99 C98 121.0(6) . . ?
C100 C99 H99 119.5 . . ?
C98 C99 H99 119.5 . . ?
C99 C100 C101 120.9(7) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C102 C101 C100 118.5(6) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C101 C102 C103 121.4(6) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C98 C103 C102 121.0(6) . . ?
C98 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
N6 C104 C105 113.0(5) . . ?
N6 C104 H10A 109.0 . . ?
C105 C104 H10A 109.0 . . ?
N6 C104 H10B 109.0 . . ?
C105 C104 H10B 109.0 . . ?
H10A C104 H10B 107.8 . . ?
C110 C105 C106 118.6(6) . . ?
C110 C105 C104 121.6(5) . . ?
C106 C105 C104 119.8(6) . . ?
C107 C106 C105 121.4(7) . . ?
C107 C106 H106 119.3 . . ?
C105 C106 H106 119.3 . . ?
C106 C107 C108 120.9(7) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 H107 119.6 . . ?
C109 C108 C107 118.2(7) . . ?
C109 C108 H108 120.9 . . ?
C107 C108 H108 120.9 . . ?
C108 C109 C110 121.3(8) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C105 C110 C109 119.6(7) . . ?
C105 C110 H110 120.2 . . ?
C109 C110 H110 120.2 . . ?
C33 N1 C34 128.9(4) . . ?
C33 N1 Lu1 96.0(3) . . ?
C34 N1 Lu1 133.1(3) . . ?
C33 N2 C46 129.7(4) . . ?
C33 N2 Lu1 94.1(3) . . ?
C46 N2 Lu1 133.8(3) . . ?
C33 N3 C65 121.6(4) . . ?
C33 N3 C58 124.3(4) . . ?
C65 N3 C58 113.8(4) . . ?
C72 N4 C85 130.4(4) . . ?
C72 N4 Lu2 94.9(3) . . ?
C85 N4 Lu2 133.4(3) . . ?
C72 N5 C73 128.8(4) . . ?
C72 N5 Lu2 94.4(3) . . ?
C73 N5 Lu2 135.9(3) . . ?
C72 N6 C104 123.0(4) . . ?
C72 N6 C97 123.2(4) . . ?
C104 N6 C97 113.3(4) . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C58 119.3(11) . . ?
C64A C59A C58 120.6(11) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C18 120.3(7) . . ?
C24A C19A C18 119.6(7) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
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 2.260(4) . ?
Lu1 N2 2.301(4) . ?
Lu1 C4 2.321(5) . ?
Lu1 C25 2.400(5) . ?
Lu1 C17 2.439(5) . ?
Lu1 C3 2.631(5) . ?
Lu1 C33 2.750(5) . ?
Lu1 Lu2 3.4502(4) . ?
Lu2 N5 2.272(4) . ?
Lu2 N4 2.275(4) . ?
Lu2 C1 2.306(5) . ?
Lu2 C17 2.418(5) . ?
Lu2 C25 2.434(5) . ?
Lu2 C2 2.641(5) . ?
Lu2 C72 2.738(5) . ?
C1 C2 1.318(7) . ?
C1 C5 1.476(7) . ?
C2 C3 1.289(7) . ?
C3 C4 1.337(7) . ?
C4 C11 1.469(7) . ?
C5 C6 1.374(8) . ?
C5 C10 1.398(8) . ?
C6 C7 1.399(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.375(8) . ?
C11 C12 1.381(8) . ?
C12 C13 1.384(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.229(7) . ?
C18 C19A 1.425(8) . ?
C18 C19 1.437(9) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.226(7) . ?
C26 C27 1.445(7) . ?
C27 C28 1.371(8) . ?
C27 C32 1.378(8) . ?
C28 C29 1.405(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N1 1.350(6) . ?
C33 N2 1.350(6) . ?
C33 N3 1.370(6) . ?
C34 C35 1.393(8) . ?
C34 C39 1.408(8) . ?
C34 N1 1.415(6) . ?
C35 C36 1.416(9) . ?
C35 C43 1.517(9) . ?
C36 C37 1.379(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.326(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.531(10) . ?
C40 C42 1.521(9) . ?
C40 C41 1.549(9) . ?
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 C44 1.528(9) . ?
C43 C45 1.533(9) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.410(8) . ?
C46 N2 1.416(6) . ?
C46 C47 1.417(7) . ?
C47 C48 1.389(8) . ?
C47 C55 1.511(8) . ?
C48 C49 1.387(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.512(8) . ?
C52 C53 1.511(10) . ?
C52 C54 1.550(9) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.525(9) . ?
C55 C56 1.541(9) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59A 1.464(9) . ?
C58 N3 1.477(7) . ?
C58 C59 1.544(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 N3 1.469(7) . ?
C65 C66 1.502(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.376(10) . ?
C66 C71 1.400(8) . ?
C67 C68 1.407(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.358(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(10) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 N4 1.341(6) . ?
C72 N5 1.362(6) . ?
C72 N6 1.367(6) . ?
C73 C78 1.401(8) . ?
C73 C74 1.424(8) . ?
C73 N5 1.428(6) . ?
C74 C75 1.383(9) . ?
C74 C82 1.510(9) . ?
C75 C76 1.346(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.399(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.510(8) . ?
C79 C81 1.516(9) . ?
C79 C80 1.528(9) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.523(11) . ?
C82 C84 1.533(10) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C90 1.395(7) . ?
C85 C86 1.425(7) . ?
C85 N4 1.432(6) . ?
C86 C87 1.397(8) . ?
C86 C94 1.513(8) . ?
C87 C88 1.346(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.378(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.414(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.506(8) . ?
C91 C92 1.534(8) . ?
C91 C93 1.536(8) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.529(8) . ?
C94 C96 1.540(8) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 N6 1.494(7) . ?
C97 C98 1.500(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C103 1.376(7) . ?
C98 C99 1.392(8) . ?
C99 C100 1.361(9) . ?
C99 H99 0.9500 . ?
C100 C101 1.381(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.342(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.379(8) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 N6 1.465(7) . ?
C104 C105 1.532(8) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C110 1.374(9) . ?
C105 C106 1.378(8) . ?
C106 C107 1.358(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.384(11) . ?
C107 H107 0.9500 . ?
C108 C109 1.361(11) . ?
C108 H108 0.9500 . ?
C109 C110 1.400(10) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
