# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_90413a
_database_code_depnum_ccdc_archive 'CCDC 2133397'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H77 Lu N6'
_chemical_formula_weight         1009.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2506(14)
_cell_length_b                   12.2916(17)
_cell_length_c                   22.231(3)
_cell_angle_alpha                80.511(2)
_cell_angle_beta                 77.101(2)
_cell_angle_gamma                69.932(2)
_cell_volume                     2552.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.975
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18786
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.888
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             11583
_reflns_number_gt                10528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.0945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11583
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.28254(2) 0.73506(2) 0.82248(2) 0.02185(4) Uani 1 1 d . . . . .
C1 C 0.0419(3) 0.9875(3) 0.77326(13) 0.0436(7) Uani 1 1 d . . . . .
H1A H -0.010899 0.941712 0.765520 0.065 Uiso 1 1 calc R U . . .
H1B H 0.117380 0.987959 0.738836 0.065 Uiso 1 1 calc R U . . .
H1C H -0.019227 1.065747 0.778411 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1661(3) 1.0173(2) 0.84626(15) 0.0441(7) Uani 1 1 d . . . . .
H2A H 0.098331 1.093939 0.847811 0.066 Uiso 1 1 calc R U . . .
H2B H 0.247135 1.019471 0.815174 0.066 Uiso 1 1 calc R U . . .
H2C H 0.194387 0.990666 0.885891 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0472(3) 0.7259(2) 0.83574(12) 0.0326(5) Uani 1 1 d . . . . .
H3A H 0.012004 0.749057 0.796982 0.039 Uiso 1 1 calc R U . . .
H3B H 0.044581 0.647811 0.850764 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0361(2) 0.8078(2) 0.88170(12) 0.0304(5) Uani 1 1 d . . . . .
C5 C -0.1356(3) 0.7840(3) 0.93212(13) 0.0396(6) Uani 1 1 d . . . . .
H5 H -0.154786 0.714417 0.935427 0.048 Uiso 1 1 calc R U . . .
C6 C -0.2066(3) 0.8602(3) 0.97731(14) 0.0501(8) Uani 1 1 d . . . . .
H6 H -0.272132 0.841337 1.009939 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1795(3) 0.9643(3) 0.97358(14) 0.0511(8) Uani 1 1 d . . . . .
H7 H -0.227642 1.016325 1.003285 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0804(3) 0.9901(3) 0.92540(14) 0.0422(7) Uani 1 1 d . . . . .
H8 H -0.061516 1.059695 0.922961 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0089(2) 0.9142(2) 0.88075(12) 0.0306(5) Uani 1 1 d . . . . .
C10 C 0.4134(2) 0.7271(2) 0.92021(11) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.4869(3) 0.7149(3) 0.97471(13) 0.0391(6) Uani 1 1 d . . . . .
H11A H 0.554542 0.756040 0.963351 0.059 Uiso 1 1 calc R U . . .
H11B H 0.418057 0.746821 1.009668 0.059 Uiso 1 1 calc R U . . .
H11C H 0.534250 0.634062 0.985392 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2579(3) 0.6241(2) 0.98237(11) 0.0308(5) Uani 1 1 d . . . . .
H12 H 0.335845 0.582686 1.004762 0.037 Uiso 1 1 calc R U . . .
C13 C 0.1960(3) 0.5360(3) 0.96959(15) 0.0448(7) Uani 1 1 d . . . . .
H13A H 0.122033 0.574630 0.946054 0.067 Uiso 1 1 calc R U . . .
H13B H 0.158146 0.500344 1.008160 0.067 Uiso 1 1 calc R U . . .
H13C H 0.268582 0.477273 0.946468 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1493(3) 0.7155(3) 1.02189(13) 0.0390(6) Uani 1 1 d . . . . .
H14A H 0.195062 0.762196 1.034360 0.059 Uiso 1 1 calc R U . . .
H14B H 0.105142 0.677945 1.058005 0.059 Uiso 1 1 calc R U . . .
H14C H 0.079021 0.764196 0.998294 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5628(3) 0.8334(2) 0.85660(13) 0.0330(5) Uani 1 1 d . . . . .
H15 H 0.634591 0.779368 0.879418 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6299(4) 0.8426(3) 0.78939(15) 0.0521(8) Uani 1 1 d . . . . .
H16A H 0.654938 0.768826 0.773297 0.078 Uiso 1 1 calc R U . . .
H16B H 0.713257 0.864111 0.785397 0.078 Uiso 1 1 calc R U . . .
H16C H 0.564450 0.900609 0.766539 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5170(3) 0.9516(3) 0.8816(2) 0.0576(9) Uani 1 1 d . . . . .
H17A H 0.453654 1.008131 0.857203 0.086 Uiso 1 1 calc R U . . .
H17B H 0.598521 0.974743 0.879352 0.086 Uiso 1 1 calc R U . . .
H17C H 0.469999 0.946403 0.923942 0.086 Uiso 1 1 calc R U . . .
C18 C 0.4271(2) 0.62482(18) 0.71521(10) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.4711(2) 0.45357(18) 0.79422(10) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.3930(2) 0.3747(2) 0.81384(11) 0.0269(5) Uani 1 1 d . . . . .
C21 C 0.4558(3) 0.2670(2) 0.84469(13) 0.0344(6) Uani 1 1 d . . . . .
H21 H 0.404536 0.215347 0.858253 0.041 Uiso 1 1 calc R U . . .
C22 C 0.5923(3) 0.2352(2) 0.85557(14) 0.0386(6) Uani 1 1 d . . . . .
H22 H 0.632163 0.163199 0.876312 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6683(3) 0.3113(2) 0.83537(13) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.760268 0.289513 0.842435 0.043 Uiso 1 1 calc R U . . .
C24 C 0.6110(2) 0.4205(2) 0.80452(11) 0.0277(5) Uani 1 1 d . . . . .
C25 C 0.7024(3) 0.4998(2) 0.78553(13) 0.0326(5) Uani 1 1 d . . . . .
H25 H 0.650177 0.571364 0.763093 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8417(3) 0.4415(3) 0.74251(15) 0.0441(7) Uani 1 1 d . . . . .
H26A H 0.900470 0.377961 0.765712 0.066 Uiso 1 1 calc R U . . .
H26B H 0.889931 0.497416 0.725854 0.066 Uiso 1 1 calc R U . . .
H26C H 0.821384 0.412779 0.709207 0.066 Uiso 1 1 calc R U . . .
C27 C 0.7350(3) 0.5321(2) 0.84306(14) 0.0407(6) Uani 1 1 d . . . . .
H27A H 0.648190 0.569966 0.869282 0.061 Uiso 1 1 calc R U . . .
H27B H 0.790389 0.583777 0.830487 0.061 Uiso 1 1 calc R U . . .
H27C H 0.786763 0.462866 0.865413 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2466(3) 0.4002(2) 0.79934(13) 0.0343(6) Uani 1 1 d . . . . .
H28 H 0.213948 0.481272 0.781686 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2509(3) 0.3204(3) 0.75149(15) 0.0528(8) Uani 1 1 d . . . . .
H29A H 0.323574 0.324764 0.716346 0.079 Uiso 1 1 calc R U . . .
H29B H 0.161325 0.345357 0.738276 0.079 Uiso 1 1 calc R U . . .
H29C H 0.270558 0.241628 0.770135 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1386(3) 0.3820(3) 0.85597(15) 0.0504(8) Uani 1 1 d . . . . .
H30A H 0.166270 0.301606 0.872178 0.076 Uiso 1 1 calc R U . . .
H30B H 0.047702 0.403193 0.844382 0.076 Uiso 1 1 calc R U . . .
H30C H 0.133829 0.429558 0.887084 0.076 Uiso 1 1 calc R U . . .
C31 C 0.3188(2) 0.8063(2) 0.65644(10) 0.0262(5) Uani 1 1 d . . . . .
C32 C 0.3742(3) 0.8964(2) 0.62720(11) 0.0310(5) Uani 1 1 d . . . . .
C33 C 0.3262(3) 0.9615(2) 0.57397(13) 0.0415(7) Uani 1 1 d . . . . .
H33 H 0.362318 1.020985 0.554898 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2270(3) 0.9398(3) 0.54905(13) 0.0445(7) Uani 1 1 d . . . . .
H34 H 0.198614 0.982794 0.513018 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1708(3) 0.8545(3) 0.57773(13) 0.0400(6) Uani 1 1 d . . . . .
H35 H 0.102890 0.840857 0.561098 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2130(2) 0.7871(2) 0.63173(11) 0.0301(5) Uani 1 1 d . . . . .
C37 C 0.1374(3) 0.6989(2) 0.66109(13) 0.0351(6) Uani 1 1 d . . . . .
H37 H 0.171465 0.662223 0.699724 0.042 Uiso 1 1 calc R U . . .
C38 C -0.0246(3) 0.7580(3) 0.67676(14) 0.0436(7) Uani 1 1 d . . . . .
H38A H -0.061604 0.785366 0.639043 0.065 Uiso 1 1 calc R U . . .
H38B H -0.044720 0.822580 0.700284 0.065 Uiso 1 1 calc R U . . .
H38C H -0.067779 0.702795 0.700662 0.065 Uiso 1 1 calc R U . . .
C39 C 0.1650(3) 0.6030(3) 0.61909(17) 0.0508(8) Uani 1 1 d . . . . .
H39A H 0.119096 0.635610 0.584011 0.076 Uiso 1 1 calc R U . . .
H39B H 0.128432 0.543161 0.641956 0.076 Uiso 1 1 calc R U . . .
H39C H 0.264787 0.570374 0.605022 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4813(3) 0.9277(2) 0.65205(12) 0.0367(6) Uani 1 1 d . . . . .
H40 H 0.511884 0.868585 0.685871 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6135(3) 0.9302(3) 0.60340(15) 0.0499(8) Uani 1 1 d . . . . .
H41A H 0.652486 0.858288 0.584566 0.075 Uiso 1 1 calc R U . . .
H41B H 0.682329 0.940242 0.623150 0.075 Uiso 1 1 calc R U . . .
H41C H 0.588097 0.993687 0.572156 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4146(4) 1.0445(3) 0.67868(16) 0.0530(8) Uani 1 1 d . . . . .
H42A H 0.382598 1.104043 0.646513 0.079 Uiso 1 1 calc R U . . .
H42B H 0.483157 1.061860 0.695354 0.079 Uiso 1 1 calc R U . . .
H42C H 0.335885 1.041564 0.711008 0.079 Uiso 1 1 calc R U . . .
C43 C 0.6279(3) 0.6201(2) 0.63043(11) 0.0294(5) Uani 1 1 d . . . . .
H43A H 0.717167 0.568973 0.641063 0.035 Uiso 1 1 calc R U . . .
H43B H 0.609559 0.694230 0.645881 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6466(3) 0.6397(2) 0.56065(12) 0.0320(5) Uani 1 1 d . . . . .
C45 C 0.7833(3) 0.6249(3) 0.52698(14) 0.0445(7) Uani 1 1 d . . . . .
H45 H 0.858934 0.600573 0.547966 0.053 Uiso 1 1 calc R U . . .
C46 C 0.8079(4) 0.6458(3) 0.46324(16) 0.0571(9) Uani 1 1 d . . . . .
H46 H 0.899268 0.636326 0.441632 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6977(4) 0.6805(3) 0.43193(14) 0.0576(10) Uani 1 1 d . . . . .
H47 H 0.714372 0.693404 0.388908 0.069 Uiso 1 1 calc R U . . .
C48 C 0.5610(4) 0.6964(3) 0.46409(15) 0.0519(8) Uani 1 1 d . . . . .
H48 H 0.485877 0.721396 0.442779 0.062 Uiso 1 1 calc R U . . .
C49 C 0.5367(3) 0.6749(2) 0.52852(13) 0.0387(6) Uani 1 1 d . . . . .
H49 H 0.445185 0.684488 0.549982 0.046 Uiso 1 1 calc R U . . .
C50 C 0.5173(2) 0.4609(2) 0.64711(12) 0.0286(5) Uani 1 1 d . . . . .
H50A H 0.487784 0.477066 0.607143 0.034 Uiso 1 1 calc R U . . .
H50B H 0.444521 0.437499 0.676854 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6513(3) 0.3557(2) 0.64277(12) 0.0322(5) Uani 1 1 d . . . . .
C52 C 0.7560(3) 0.3453(3) 0.59093(16) 0.0472(7) Uani 1 1 d . . . . .
H52 H 0.749494 0.406068 0.559504 0.057 Uiso 1 1 calc R U . . .
C53 C 0.8733(3) 0.2427(3) 0.58536(19) 0.0624(10) Uani 1 1 d . . . . .
H53 H 0.944797 0.237027 0.550766 0.075 Uiso 1 1 calc R U . . .
C54 C 0.8822(3) 0.1515(3) 0.63071(19) 0.0576(9) Uani 1 1 d . . . . .
H54 H 0.960361 0.084621 0.627361 0.069 Uiso 1 1 calc R U . . .
C55 C 0.7760(4) 0.1593(3) 0.68056(17) 0.0536(8) Uani 1 1 d . . . . .
H55 H 0.780295 0.096310 0.710507 0.064 Uiso 1 1 calc R U . . .
C56 C 0.6609(3) 0.2606(2) 0.68736(14) 0.0378(6) Uani 1 1 d . . . . .
H56 H 0.589727 0.264806 0.722014 0.045 Uiso 1 1 calc R U . . .
N1 N 0.1014(2) 0.93645(17) 0.83060(10) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.3144(2) 0.67840(17) 0.92333(9) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.4453(2) 0.78550(17) 0.86580(10) 0.0284(4) Uani 1 1 d . . . . .
N4 N 0.3610(2) 0.74135(16) 0.71285(9) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.39744(19) 0.56943(16) 0.77115(9) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.5177(2) 0.57120(17) 0.66419(9) 0.0259(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.297(2) . ?
Lu1 N5 2.3140(18) . ?
Lu1 N4 2.3870(19) . ?
Lu1 N3 2.392(2) . ?
Lu1 C3 2.404(2) . ?
Lu1 N1 2.540(2) . ?
Lu1 C10 2.769(2) . ?
Lu1 C18 2.798(2) . ?
C1 N1 1.487(3) . ?
C2 N1 1.489(3) . ?
C3 C4 1.465(3) . ?
C4 C5 1.403(4) . ?
C4 C9 1.423(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.387(5) . ?
C7 C8 1.379(4) . ?
C8 C9 1.380(4) . ?
C9 N1 1.465(3) . ?
C10 N2 1.328(3) . ?
C10 N3 1.336(3) . ?
C10 C11 1.526(3) . ?
C12 N2 1.463(3) . ?
C12 C14 1.518(4) . ?
C12 C13 1.520(4) . ?
C15 N3 1.474(3) . ?
C15 C16 1.502(4) . ?
C15 C17 1.524(4) . ?
C18 N5 1.340(3) . ?
C18 N4 1.356(3) . ?
C18 N6 1.393(3) . ?
C19 C24 1.411(3) . ?
C19 C20 1.417(3) . ?
C19 N5 1.434(3) . ?
C20 C21 1.396(3) . ?
C20 C28 1.521(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.374(4) . ?
C23 C24 1.397(3) . ?
C24 C25 1.523(3) . ?
C25 C27 1.534(4) . ?
C25 C26 1.543(4) . ?
C28 C30 1.522(4) . ?
C28 C29 1.545(4) . ?
C31 C32 1.415(3) . ?
C31 C36 1.421(4) . ?
C31 N4 1.440(3) . ?
C32 C33 1.400(4) . ?
C32 C40 1.513(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.367(4) . ?
C35 C36 1.405(4) . ?
C36 C37 1.523(4) . ?
C37 C39 1.535(4) . ?
C37 C38 1.551(4) . ?
C40 C42 1.519(4) . ?
C40 C41 1.540(4) . ?
C43 N6 1.462(3) . ?
C43 C44 1.509(3) . ?
C44 C49 1.375(4) . ?
C44 C45 1.399(4) . ?
C45 C46 1.379(4) . ?
C46 C47 1.365(5) . ?
C47 C48 1.387(5) . ?
C48 C49 1.395(4) . ?
C50 N6 1.469(3) . ?
C50 C51 1.527(3) . ?
C51 C52 1.378(4) . ?
C51 C56 1.393(4) . ?
C52 C53 1.412(4) . ?
C53 C54 1.371(5) . ?
C54 C55 1.359(5) . ?
C55 C56 1.392(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
N2 Lu1 N5 105.06(7) . . ?
N2 Lu1 N4 153.48(7) . . ?
N5 Lu1 N4 57.13(6) . . ?
N2 Lu1 N3 57.30(7) . . ?
N5 Lu1 N3 110.33(7) . . ?
N4 Lu1 N3 107.46(7) . . ?
N2 Lu1 C3 97.77(8) . . ?
N5 Lu1 C3 97.17(8) . . ?
N4 Lu1 C3 103.60(8) . . ?
N3 Lu1 C3 146.35(8) . . ?
N2 Lu1 N1 102.13(7) . . ?
N5 Lu1 N1 151.02(7) . . ?
N4 Lu1 N1 100.05(6) . . ?
N3 Lu1 N1 92.71(7) . . ?
C3 Lu1 N1 69.15(8) . . ?
N2 Lu1 C10 28.48(7) . . ?
N5 Lu1 C10 109.68(7) . . ?
N4 Lu1 C10 132.75(7) . . ?
N3 Lu1 C10 28.82(7) . . ?
C3 Lu1 C10 123.58(8) . . ?
N1 Lu1 C10 99.00(7) . . ?
N2 Lu1 C18 129.46(7) . . ?
N5 Lu1 C18 28.44(6) . . ?
N4 Lu1 C18 28.95(6) . . ?
N3 Lu1 C18 108.77(7) . . ?
C3 Lu1 C18 104.64(8) . . ?
N1 Lu1 C18 128.05(6) . . ?
C10 Lu1 C18 122.62(6) . . ?
C4 C3 Lu1 104.27(16) . . ?
C5 C4 C9 115.5(2) . . ?
C5 C4 C3 123.8(2) . . ?
C9 C4 C3 120.4(2) . . ?
C6 C5 C4 122.7(3) . . ?
C7 C6 C5 119.8(3) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 120.9(3) . . ?
C8 C9 C4 121.7(3) . . ?
C8 C9 N1 122.3(2) . . ?
C4 C9 N1 116.0(2) . . ?
N2 C10 N3 115.2(2) . . ?
N2 C10 C11 122.1(2) . . ?
N3 C10 C11 122.7(2) . . ?
N2 C10 Lu1 55.57(12) . . ?
N3 C10 Lu1 59.70(12) . . ?
C11 C10 Lu1 176.56(18) . . ?
N2 C12 C14 110.7(2) . . ?
N2 C12 C13 109.1(2) . . ?
C14 C12 C13 111.7(2) . . ?
N3 C15 C16 111.3(2) . . ?
N3 C15 C17 112.4(2) . . ?
C16 C15 C17 109.6(3) . . ?
N5 C18 N4 113.02(19) . . ?
N5 C18 N6 124.80(19) . . ?
N4 C18 N6 122.16(19) . . ?
N5 C18 Lu1 55.30(11) . . ?
N4 C18 Lu1 58.46(11) . . ?
N6 C18 Lu1 171.12(16) . . ?
C24 C19 C20 119.6(2) . . ?
C24 C19 N5 122.5(2) . . ?
C20 C19 N5 117.5(2) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 C28 118.7(2) . . ?
C19 C20 C28 122.4(2) . . ?
C22 C21 C20 121.6(2) . . ?
C23 C22 C21 119.2(2) . . ?
C22 C23 C24 121.8(2) . . ?
C23 C24 C19 118.9(2) . . ?
C23 C24 C25 117.8(2) . . ?
C19 C24 C25 123.2(2) . . ?
C24 C25 C27 110.4(2) . . ?
C24 C25 C26 111.2(2) . . ?
C27 C25 C26 109.7(2) . . ?
C20 C28 C30 113.3(2) . . ?
C20 C28 C29 110.7(2) . . ?
C30 C28 C29 107.0(2) . . ?
C32 C31 C36 118.7(2) . . ?
C32 C31 N4 120.5(2) . . ?
C36 C31 N4 120.6(2) . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 C40 118.3(2) . . ?
C31 C32 C40 122.6(2) . . ?
C34 C33 C32 121.8(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 121.6(3) . . ?
C35 C36 C31 119.2(2) . . ?
C35 C36 C37 116.6(2) . . ?
C31 C36 C37 124.1(2) . . ?
C36 C37 C39 112.6(2) . . ?
C36 C37 C38 111.5(2) . . ?
C39 C37 C38 107.6(2) . . ?
C32 C40 C42 110.6(2) . . ?
C32 C40 C41 113.5(2) . . ?
C42 C40 C41 109.3(2) . . ?
N6 C43 C44 118.5(2) . . ?
C49 C44 C45 118.3(3) . . ?
C49 C44 C43 123.7(2) . . ?
C45 C44 C43 118.0(2) . . ?
C46 C45 C44 121.2(3) . . ?
C47 C46 C45 119.9(3) . . ?
C46 C47 C48 120.2(3) . . ?
C47 C48 C49 119.7(3) . . ?
C44 C49 C48 120.7(3) . . ?
N6 C50 C51 120.3(2) . . ?
C52 C51 C56 118.2(2) . . ?
C52 C51 C50 121.1(3) . . ?
C56 C51 C50 120.1(2) . . ?
C51 C52 C53 120.2(3) . . ?
C54 C53 C52 120.3(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 120.8(3) . . ?
C55 C56 C51 120.7(3) . . ?
C9 N1 C1 110.0(2) . . ?
C9 N1 C2 112.6(2) . . ?
C1 N1 C2 108.4(2) . . ?
C9 N1 Lu1 102.04(14) . . ?
C1 N1 Lu1 114.06(16) . . ?
C2 N1 Lu1 109.74(16) . . ?
C10 N2 C12 120.5(2) . . ?
C10 N2 Lu1 95.95(15) . . ?
C12 N2 Lu1 143.16(16) . . ?
C10 N3 C15 118.7(2) . . ?
C10 N3 Lu1 91.48(14) . . ?
C15 N3 Lu1 149.06(17) . . ?
C18 N4 C31 120.67(19) . . ?
C18 N4 Lu1 92.58(13) . . ?
C31 N4 Lu1 140.51(14) . . ?
C18 N5 C19 127.72(19) . . ?
C18 N5 Lu1 96.27(13) . . ?
C19 N5 Lu1 130.14(14) . . ?
C18 N6 C43 118.40(19) . . ?
C18 N6 C50 122.73(18) . . ?
C43 N6 C50 118.53(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 C3 C4 C5 -135.5(2) . . . . ?
Lu1 C3 C4 C9 38.0(3) . . . . ?
C9 C4 C5 C6 1.9(4) . . . . ?
C3 C4 C5 C6 175.7(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C7 C8 C9 C4 1.3(4) . . . . ?
C7 C8 C9 N1 -177.2(2) . . . . ?
C5 C4 C9 C8 -2.4(4) . . . . ?
C3 C4 C9 C8 -176.5(2) . . . . ?
C5 C4 C9 N1 176.2(2) . . . . ?
C3 C4 C9 N1 2.1(3) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
N5 C19 C20 C21 -170.9(2) . . . . ?
C24 C19 C20 C28 -174.6(2) . . . . ?
N5 C19 C20 C28 12.7(3) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C28 C20 C21 C22 175.6(3) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C20 C19 C24 C23 -1.6(4) . . . . ?
N5 C19 C24 C23 170.8(2) . . . . ?
C20 C19 C24 C25 -179.5(2) . . . . ?
N5 C19 C24 C25 -7.1(4) . . . . ?
C23 C24 C25 C27 -63.5(3) . . . . ?
C19 C24 C25 C27 114.4(3) . . . . ?
C23 C24 C25 C26 58.5(3) . . . . ?
C19 C24 C25 C26 -123.6(3) . . . . ?
C21 C20 C28 C30 53.6(3) . . . . ?
C19 C20 C28 C30 -130.0(3) . . . . ?
C21 C20 C28 C29 -66.7(3) . . . . ?
C19 C20 C28 C29 109.8(3) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
N4 C31 C32 C33 -177.1(2) . . . . ?
C36 C31 C32 C40 176.7(2) . . . . ?
N4 C31 C32 C40 1.4(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C40 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C35 1.7(5) . . . . ?
C33 C34 C35 C36 -0.9(4) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
C34 C35 C36 C37 177.1(3) . . . . ?
C32 C31 C36 C35 2.6(3) . . . . ?
N4 C31 C36 C35 177.9(2) . . . . ?
C32 C31 C36 C37 -175.6(2) . . . . ?
N4 C31 C36 C37 -0.4(4) . . . . ?
C35 C36 C37 C39 64.4(3) . . . . ?
C31 C36 C37 C39 -117.3(3) . . . . ?
C35 C36 C37 C38 -56.7(3) . . . . ?
C31 C36 C37 C38 121.6(3) . . . . ?
C33 C32 C40 C42 69.2(3) . . . . ?
C31 C32 C40 C42 -109.3(3) . . . . ?
C33 C32 C40 C41 -54.0(3) . . . . ?
C31 C32 C40 C41 127.5(3) . . . . ?
N6 C43 C44 C49 36.0(4) . . . . ?
N6 C43 C44 C45 -146.3(2) . . . . ?
C49 C44 C45 C46 0.5(4) . . . . ?
C43 C44 C45 C46 -177.4(3) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
C46 C47 C48 C49 -1.2(5) . . . . ?
C45 C44 C49 C48 -0.6(4) . . . . ?
C43 C44 C49 C48 177.1(3) . . . . ?
C47 C48 C49 C44 1.0(5) . . . . ?
N6 C50 C51 C52 -80.6(3) . . . . ?
N6 C50 C51 C56 108.6(3) . . . . ?
C56 C51 C52 C53 -3.3(5) . . . . ?
C50 C51 C52 C53 -174.3(3) . . . . ?
C51 C52 C53 C54 1.7(5) . . . . ?
C52 C53 C54 C55 1.3(6) . . . . ?
C53 C54 C55 C56 -2.5(6) . . . . ?
C54 C55 C56 C51 0.7(5) . . . . ?
C52 C51 C56 C55 2.2(4) . . . . ?
C50 C51 C56 C55 173.2(3) . . . . ?
C8 C9 N1 C1 -98.1(3) . . . . ?
C4 C9 N1 C1 83.3(3) . . . . ?
C8 C9 N1 C2 22.9(3) . . . . ?
C4 C9 N1 C2 -155.7(2) . . . . ?
C8 C9 N1 Lu1 140.5(2) . . . . ?
C4 C9 N1 Lu1 -38.1(2) . . . . ?
N3 C10 N2 C12 -172.6(2) . . . . ?
C11 C10 N2 C12 8.5(3) . . . . ?
Lu1 C10 N2 C12 -174.5(2) . . . . ?
N3 C10 N2 Lu1 1.9(2) . . . . ?
C11 C10 N2 Lu1 -177.0(2) . . . . ?
C14 C12 N2 C10 79.4(3) . . . . ?
C13 C12 N2 C10 -157.2(2) . . . . ?
C14 C12 N2 Lu1 -91.5(3) . . . . ?
C13 C12 N2 Lu1 31.9(4) . . . . ?
N2 C10 N3 C15 -174.7(2) . . . . ?
C11 C10 N3 C15 4.2(3) . . . . ?
Lu1 C10 N3 C15 -172.8(2) . . . . ?
N2 C10 N3 Lu1 -1.8(2) . . . . ?
C11 C10 N3 Lu1 177.1(2) . . . . ?
C16 C15 N3 C10 152.3(2) . . . . ?
C17 C15 N3 C10 -84.3(3) . . . . ?
C16 C15 N3 Lu1 -13.7(4) . . . . ?
C17 C15 N3 Lu1 109.7(3) . . . . ?
N5 C18 N4 C31 -148.3(2) . . . . ?
N6 C18 N4 C31 32.8(3) . . . . ?
Lu1 C18 N4 C31 -157.6(2) . . . . ?
N5 C18 N4 Lu1 9.39(19) . . . . ?
N6 C18 N4 Lu1 -169.56(19) . . . . ?
C32 C31 N4 C18 -119.1(2) . . . . ?
C36 C31 N4 C18 65.8(3) . . . . ?
C32 C31 N4 Lu1 97.6(3) . . . . ?
C36 C31 N4 Lu1 -77.6(3) . . . . ?
N4 C18 N5 C19 -164.5(2) . . . . ?
N6 C18 N5 C19 14.4(4) . . . . ?
Lu1 C18 N5 C19 -154.8(3) . . . . ?
N4 C18 N5 Lu1 -9.73(19) . . . . ?
N6 C18 N5 Lu1 169.18(19) . . . . ?
C24 C19 N5 C18 65.9(3) . . . . ?
C20 C19 N5 C18 -121.6(2) . . . . ?
C24 C19 N5 Lu1 -80.5(3) . . . . ?
C20 C19 N5 Lu1 92.0(2) . . . . ?
N5 C18 N6 C43 -129.9(2) . . . . ?
N4 C18 N6 C43 48.9(3) . . . . ?
N5 C18 N6 C50 43.2(3) . . . . ?
N4 C18 N6 C50 -138.0(2) . . . . ?
C44 C43 N6 C18 -132.1(2) . . . . ?
C44 C43 N6 C50 54.5(3) . . . . ?
C51 C50 N6 C18 -122.0(2) . . . . ?
C51 C50 N6 C43 51.1(3) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.075

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_200804d_a
_database_code_depnum_ccdc_archive 'CCDC 2133401'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.50 H30.50 Lu0.50 N2 O0.50'
_chemical_formula_weight         448.49

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7160(6)
_cell_length_b                   12.8939(8)
_cell_length_c                   17.0465(10)
_cell_angle_alpha                95.663(2)
_cell_angle_beta                 107.984(2)
_cell_angle_gamma                113.851(2)
_cell_volume                     2164.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1465
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      29.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.068
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48291
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.716
_diffrn_reflns_theta_max         57.129
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8861
_reflns_number_gt                8002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+2.6206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00117(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8861
_refine_ls_number_parameters     505
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2133395'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38.50 Lu0.50 N1.50 O P0.50'
_chemical_formula_weight         539.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4744(5)
_cell_length_b                   15.9967(7)
_cell_length_c                   16.4196(7)
_cell_angle_alpha                99.226(2)
_cell_angle_beta                 102.621(2)
_cell_angle_gamma                100.950(2)
_cell_volume                     2822.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      55.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.585
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31302
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.859
_diffrn_reflns_theta_max         55.029
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             10365
_reflns_number_gt                9020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1321P)²+9.0046P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10365
_refine_ls_number_parameters     568
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.2340
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 . ?

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) . . ?

_refine_diff_density_max         1.649
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.138


# start Validation Reply Form
_vrf_PLAT973_platon_sq           
;
PROBLEM: Check Calcd Positive Resid. Density on Lu1 1.66 eA-3
RESPONSE: This residual peak is caused by heavy Lu atom and cannot be resolved 
after applied ISOR.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2133402'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109.25 H114.25 Lu2 N6'
_chemical_formula_weight         1861.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   34.1224(14)
_cell_length_b                   12.8198(5)
_cell_length_c                   23.4595(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.391(2)
_cell_angle_gamma                90
_cell_volume                     9738.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      56.11

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             3815
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.729
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114001
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.279
_diffrn_reflns_theta_max         55.254
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18621
_reflns_number_gt                12281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+6.8609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00059(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18621
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     572
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 . ?

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 . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.086



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_90909b_a
_database_code_depnum_ccdc_archive 'CCDC 2133399'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H145 Lu2 N6 O2 P3'
_chemical_formula_weight         2182.29

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9768(7)
_cell_length_b                   18.2805(7)
_cell_length_c                   20.4588(8)
_cell_angle_alpha                96.866(2)
_cell_angle_beta                 92.540(2)
_cell_angle_gamma                117.586(2)
_cell_volume                     5551.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      54.83

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.713
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_T_max  0.544
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70607
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.137
_diffrn_reflns_theta_max         54.904
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20964
_reflns_number_gt                16881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+12.5079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00156(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20964
_refine_ls_number_parameters     1422
_refine_ls_number_restraints     400
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.27415(2) 0.40636(2) 0.75328(2) 0.02166(10) Uani 1 1 d . U . . .
Lu2 Lu 0.32674(2) 0.24243(2) 0.71013(2) 0.02839(11) Uani 1 1 d . . . . .
N1 N 0.3041(2) 0.5031(2) 0.6829(2) 0.0442(9) Uani 1 1 d . . . . .
N2 N 0.1639(2) 0.4272(2) 0.70401(19) 0.0435(9) Uani 1 1 d . . . . .
N3 N 0.1911(3) 0.5346(2) 0.6370(2) 0.0454(9) Uani 1 1 d . . . . .
N4 N 0.4268(3) 0.2036(2) 0.7544(2) 0.0448(9) Uani 1 1 d . . . . .
N5 N 0.2820(3) 0.1098(3) 0.7327(2) 0.0516(10) Uani 1 1 d . . . . .
N6 N 0.3846(3) 0.0579(3) 0.7560(2) 0.0502(10) Uani 1 1 d . . . . .
O1 O 0.3846(2) 0.3802(2) 0.73272(19) 0.0569(9) Uani 1 1 d . . . . .
O2 O 0.2175(2) 0.2702(2) 0.73590(18) 0.0523(8) Uani 1 1 d . . . . .
P1 P 0.31098(11) 0.47810(10) 0.88478(7) 0.0610(4) Uani 1 1 d . . . . .
P2 P 0.82204(9) 0.59199(9) 0.75940(7) 0.0555(3) Uani 1 1 d . . . . .
C1 C 0.3244(5) 0.2137(4) 0.5962(3) 0.0723(17) Uani 1 1 d . . . . .
H1A H 0.268265 0.206455 0.574203 0.109 Uiso 1 1 calc R U . . .
H1B H 0.329105 0.162317 0.585021 0.109 Uiso 1 1 calc R U . . .
H1C H 0.374949 0.260212 0.581365 0.109 Uiso 1 1 calc R U . . .
C2 C 0.2559(4) 0.5357(4) 0.9200(3) 0.0583(14) Uani 1 1 d . . . . .
C3 C 0.2264(4) 0.5303(4) 0.9836(3) 0.0666(16) Uani 1 1 d . . . . .
H3 H 0.235379 0.494981 1.010097 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1842(4) 0.5760(4) 1.0080(3) 0.0751(18) Uani 1 1 d . . . . .
H4 H 0.163793 0.570177 1.050491 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1715(5) 0.6288(5) 0.9723(4) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.142739 0.659619 0.989337 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2019(5) 0.6363(4) 0.9101(4) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.193880 0.672929 0.884589 0.100 Uiso 1 1 calc R U . . .
C7 C 0.2429(4) 0.5922(4) 0.8853(3) 0.0677(16) Uani 1 1 d . . . . .
H7 H 0.263652 0.599732 0.843030 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3041(4) 0.4122(4) 0.9476(3) 0.0594(14) Uani 1 1 d . . . . .
C9 C 0.3786(5) 0.4326(5) 0.9882(3) 0.083(2) Uani 1 1 d . . . . .
H9 H 0.432860 0.479426 0.982152 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3791(7) 0.3882(8) 1.0382(4) 0.115(3) Uani 1 1 d . . . . .
H10 H 0.433477 0.403319 1.064555 0.138 Uiso 1 1 calc R U . . .
C11 C 0.3020(8) 0.3230(6) 1.0495(4) 0.098(3) Uani 1 1 d . . . . .
H11 H 0.301346 0.292310 1.083970 0.117 Uiso 1 1 calc R U . . .
C12 C 0.2270(8) 0.3030(6) 1.0114(5) 0.128(4) Uani 1 1 d . . . . .
H12 H 0.172724 0.257133 1.018810 0.153 Uiso 1 1 calc R U . . .
C13 C 0.2262(6) 0.3471(5) 0.9612(5) 0.121(4) Uani 1 1 d . . . . .
H13 H 0.171260 0.332424 0.935822 0.145 Uiso 1 1 calc R U . . .
C14 C 0.2194(3) 0.4900(3) 0.6725(2) 0.0412(10) Uani 1 1 d . . . . .
C15 C 0.3862(3) 0.5616(3) 0.6617(3) 0.0471(11) Uani 1 1 d . . . . .
C16 C 0.4057(3) 0.5463(3) 0.5966(3) 0.0532(12) Uani 1 1 d . . . . .
C17 C 0.4893(4) 0.5983(4) 0.5797(4) 0.0753(18) Uani 1 1 d . . . . .
H17 H 0.503364 0.588825 0.536065 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5528(5) 0.6638(5) 0.6251(4) 0.101(3) Uani 1 1 d . . . . .
H18 H 0.610111 0.698589 0.612669 0.121 Uiso 1 1 calc R U . . .
C19 C 0.5334(4) 0.6787(4) 0.6880(4) 0.0796(19) Uani 1 1 d . . . . .
H19 H 0.577560 0.724009 0.718766 0.095 Uiso 1 1 calc R U . . .
C20 C 0.4500(3) 0.6284(3) 0.7076(3) 0.0563(13) Uani 1 1 d . . . . .
C21 C 0.3384(4) 0.4745(3) 0.5454(3) 0.0555(13) Uani 1 1 d . . . . .
H21 H 0.277583 0.465688 0.554863 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3417(4) 0.3947(4) 0.5526(3) 0.0648(15) Uani 1 1 d . . . . .
H22A H 0.401051 0.401461 0.544748 0.097 Uiso 1 1 calc R U . . .
H22B H 0.296317 0.348696 0.520169 0.097 Uiso 1 1 calc R U . . .
H22C H 0.329759 0.382016 0.597418 0.097 Uiso 1 1 calc R U . . .
C23 C 0.3483(4) 0.4913(4) 0.4738(3) 0.0704(16) Uani 1 1 d . . . . .
H23A H 0.346309 0.543387 0.469919 0.106 Uiso 1 1 calc R U . . .
H23B H 0.299312 0.444944 0.443978 0.106 Uiso 1 1 calc R U . . .
H23C H 0.405619 0.496413 0.461625 0.106 Uiso 1 1 calc R U . . .
C24 C 0.4311(4) 0.6512(3) 0.7765(3) 0.0598(14) Uani 1 1 d . . . . .
H24 H 0.377426 0.601352 0.786852 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5079(5) 0.6738(5) 0.8304(4) 0.092(2) Uani 1 1 d . . . . .
H25A H 0.525281 0.629368 0.826710 0.138 Uiso 1 1 calc R U . . .
H25B H 0.488314 0.679798 0.874134 0.138 Uiso 1 1 calc R U . . .
H25C H 0.559260 0.726571 0.824794 0.138 Uiso 1 1 calc R U . . .
C26 C 0.4076(5) 0.7224(4) 0.7782(4) 0.0806(19) Uani 1 1 d . . . . .
H26A H 0.459535 0.772709 0.769246 0.121 Uiso 1 1 calc R U . . .
H26B H 0.390908 0.733653 0.822076 0.121 Uiso 1 1 calc R U . . .
H26C H 0.357343 0.706597 0.744472 0.121 Uiso 1 1 calc R U . . .
C27 C 0.2510(3) 0.6051(3) 0.6055(3) 0.0490(12) Uani 1 1 d . . . . .
H27A H 0.306989 0.601777 0.600051 0.059 Uiso 1 1 calc R U . . .
H27B H 0.266774 0.657803 0.635464 0.059 Uiso 1 1 calc R U . . .
C28 C 0.2119(3) 0.6084(3) 0.5387(3) 0.0494(12) Uani 1 1 d . . . . .
C29 C 0.2159(4) 0.6827(4) 0.5256(3) 0.0574(13) Uani 1 1 d . . . . .
H29 H 0.238693 0.729814 0.559656 0.069 Uiso 1 1 calc R U . . .
C30 C 0.1866(4) 0.6885(4) 0.4627(3) 0.0683(16) Uani 1 1 d . . . . .
H30 H 0.190295 0.739873 0.454201 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1525(4) 0.6208(4) 0.4128(3) 0.0686(17) Uani 1 1 d . . . . .
H31 H 0.132015 0.625131 0.370191 0.082 Uiso 1 1 calc R U . . .
C32 C 0.1481(4) 0.5466(4) 0.4253(3) 0.0667(15) Uani 1 1 d . . . . .
H32 H 0.125069 0.499625 0.391048 0.080 Uiso 1 1 calc R U . . .
C33 C 0.1773(4) 0.5405(4) 0.4875(3) 0.0610(14) Uani 1 1 d . . . . .
H33 H 0.173679 0.489013 0.495555 0.073 Uiso 1 1 calc R U . . .
C34 C 0.1033(3) 0.5316(3) 0.6430(3) 0.0501(12) Uani 1 1 d . . . . .
H34A H 0.069414 0.489273 0.670987 0.060 Uiso 1 1 calc R U . . .
H34B H 0.068937 0.513868 0.598562 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1112(3) 0.6147(3) 0.6729(3) 0.0509(12) Uani 1 1 d . . . . .
C36 C 0.0677(4) 0.6508(4) 0.6401(3) 0.0595(14) Uani 1 1 d . . . . .
H36 H 0.032878 0.622523 0.598727 0.071 Uiso 1 1 calc R U . . .
C37 C 0.0741(4) 0.7260(4) 0.6662(4) 0.0703(17) Uani 1 1 d . . . . .
H37 H 0.042403 0.748381 0.643394 0.084 Uiso 1 1 calc R U . . .
C38 C 0.1260(5) 0.7696(4) 0.7250(4) 0.0740(17) Uani 1 1 d . . . . .
H38 H 0.131811 0.822576 0.742499 0.089 Uiso 1 1 calc R U . . .
C39 C 0.1708(5) 0.7340(4) 0.7593(4) 0.0775(18) Uani 1 1 d . . . . .
H39 H 0.206794 0.762861 0.800171 0.093 Uiso 1 1 calc R U . . .
C40 C 0.1618(4) 0.6572(4) 0.7328(3) 0.0653(15) Uani 1 1 d . . . . .
H40 H 0.190922 0.633068 0.756269 0.078 Uiso 1 1 calc R U . . .
C41 C 0.0702(3) 0.3713(3) 0.6897(2) 0.0424(10) Uani 1 1 d . . . . .
C42 C 0.0359(3) 0.3114(3) 0.6313(2) 0.0456(11) Uani 1 1 d . . . . .
C43 C -0.0524(3) 0.2484(3) 0.6250(3) 0.0518(12) Uani 1 1 d . . . . .
H43 H -0.075090 0.207135 0.586337 0.062 Uiso 1 1 calc R U . . .
C44 C -0.1075(3) 0.2443(3) 0.6732(3) 0.0551(13) Uani 1 1 d . . . . .
H44 H -0.167184 0.200185 0.668348 0.066 Uiso 1 1 calc R U . . .
C45 C -0.0750(3) 0.3050(3) 0.7289(3) 0.0531(13) Uani 1 1 d . . . . .
H45 H -0.113742 0.303363 0.761479 0.064 Uiso 1 1 calc R U . . .
C46 C 0.0131(3) 0.3685(3) 0.7382(2) 0.0476(11) Uani 1 1 d . . . . .
C47 C 0.0911(3) 0.3132(3) 0.5746(2) 0.0520(12) Uani 1 1 d . . . . .
H47 H 0.151313 0.363271 0.586407 0.062 Uiso 1 1 calc R U . . .
C48 C 0.0490(4) 0.3226(4) 0.5109(3) 0.0655(15) Uani 1 1 d . . . . .
H48A H -0.009217 0.273090 0.497027 0.098 Uiso 1 1 calc R U . . .
H48B H 0.088252 0.328232 0.476005 0.098 Uiso 1 1 calc R U . . .
H48C H 0.040731 0.372439 0.518599 0.098 Uiso 1 1 calc R U . . .
C49 C 0.1047(4) 0.2361(4) 0.5636(3) 0.0666(15) Uani 1 1 d . . . . .
H49A H 0.136410 0.233477 0.603717 0.100 Uiso 1 1 calc R U . . .
H49B H 0.139976 0.239292 0.526381 0.100 Uiso 1 1 calc R U . . .
H49C H 0.046368 0.185808 0.553601 0.100 Uiso 1 1 calc R U . . .
C50 C 0.0421(4) 0.4347(4) 0.7994(3) 0.0631(15) Uani 1 1 d . . . . .
H50 H 0.106693 0.474886 0.798948 0.076 Uiso 1 1 calc R U . . .
C51 C 0.0323(5) 0.3992(5) 0.8638(3) 0.092(2) Uani 1 1 d . . . . .
H51A H -0.030255 0.357854 0.864681 0.138 Uiso 1 1 calc R U . . .
H51B H 0.050466 0.444433 0.901308 0.138 Uiso 1 1 calc R U . . .
H51C H 0.070335 0.372286 0.866847 0.138 Uiso 1 1 calc R U . . .
C52 C -0.0110(5) 0.4843(4) 0.7990(4) 0.081(2) Uani 1 1 d . . . . .
H52A H -0.007167 0.505944 0.757051 0.122 Uiso 1 1 calc R U . . .
H52B H 0.014388 0.530988 0.835889 0.122 Uiso 1 1 calc R U . . .
H52C H -0.073755 0.447354 0.803839 0.122 Uiso 1 1 calc R U . . .
C53 C 0.3665(3) 0.1226(3) 0.7485(2) 0.0433(10) Uani 1 1 d . . . . .
C54 C 0.5220(3) 0.2436(3) 0.7670(2) 0.0438(10) Uani 1 1 d . . . . .
C55 C 0.5604(4) 0.2810(3) 0.8326(3) 0.0520(12) Uani 1 1 d . . . . .
C56 C 0.6518(5) 0.3281(4) 0.8454(4) 0.0795(19) Uani 1 1 d . . . . .
H56 H 0.678101 0.352485 0.889674 0.095 Uiso 1 1 calc R U . . .
C57 C 0.7066(5) 0.3409(5) 0.7947(5) 0.096(2) Uani 1 1 d . . . . .
H57 H 0.769602 0.374009 0.804112 0.115 Uiso 1 1 calc R U . . .
C58 C 0.6687(4) 0.3055(5) 0.7316(4) 0.084(2) Uani 1 1 d . . . . .
H58 H 0.706208 0.315631 0.696997 0.101 Uiso 1 1 calc R U . . .
C59 C 0.5763(4) 0.2545(4) 0.7156(3) 0.0599(14) Uani 1 1 d . . . . .
C60 C 0.5037(5) 0.2703(4) 0.8893(3) 0.0683(16) Uani 1 1 d . . . . .
H60 H 0.441560 0.226021 0.872124 0.082 Uiso 1 1 calc R U . . .
C61 C 0.5347(6) 0.2422(6) 0.9486(4) 0.111(3) Uani 1 1 d . . . . .
H61A H 0.540869 0.192418 0.933167 0.167 Uiso 1 1 calc R U . . .
H61B H 0.490493 0.228923 0.980476 0.167 Uiso 1 1 calc R U . . .
H61C H 0.592537 0.287218 0.969963 0.167 Uiso 1 1 calc R U . . .
C62 C 0.4993(11) 0.3480(7) 0.9114(6) 0.177(5) Uani 1 1 d . U . . .
H62A H 0.559729 0.395492 0.917916 0.266 Uiso 1 1 calc R U . . .
H62B H 0.472721 0.343990 0.953273 0.266 Uiso 1 1 calc R U . . .
H62C H 0.462383 0.356074 0.877740 0.266 Uiso 1 1 calc R U . . .
C63 C 0.5401(5) 0.2144(5) 0.6442(3) 0.0803(19) Uani 1 1 d . . . . .
H63 H 0.473533 0.181372 0.641911 0.096 Uiso 1 1 calc R U . . .
C64 C 0.5618(6) 0.2798(5) 0.5980(4) 0.097(2) Uani 1 1 d . . . . .
H64A H 0.541922 0.320167 0.615124 0.145 Uiso 1 1 calc R U . . .
H64B H 0.530935 0.252034 0.553567 0.145 Uiso 1 1 calc R U . . .
H64C H 0.626528 0.309074 0.595818 0.145 Uiso 1 1 calc R U . . .
C65 C 0.5759(8) 0.1541(6) 0.6211(4) 0.126(4) Uani 1 1 d . . . . .
H65A H 0.641118 0.185267 0.622098 0.189 Uiso 1 1 calc R U . . .
H65B H 0.549253 0.126424 0.575709 0.189 Uiso 1 1 calc R U . . .
H65C H 0.560480 0.112070 0.650470 0.189 Uiso 1 1 calc R U . . .
C66 C 0.3243(4) -0.0281(3) 0.7224(3) 0.0684(17) Uani 1 1 d . . . . .
H66A H 0.269288 -0.029860 0.702035 0.082 Uiso 1 1 calc R U . . .
H66B H 0.306680 -0.065949 0.755934 0.082 Uiso 1 1 calc R U . . .
C67 C 0.3646(4) -0.0605(4) 0.6693(3) 0.0655(16) Uani 1 1 d . . . . .
C68 C 0.3878(4) -0.1216(4) 0.6794(3) 0.0705(16) Uani 1 1 d . . . . .
H68 H 0.380097 -0.141574 0.720702 0.085 Uiso 1 1 calc R U . . .
C69 C 0.4223(6) -0.1549(5) 0.6306(4) 0.091(2) Uani 1 1 d . . . . .
H69 H 0.439046 -0.196194 0.638790 0.109 Uiso 1 1 calc R U . . .
C70 C 0.4314(6) -0.1273(6) 0.5713(4) 0.101(3) Uani 1 1 d . . . . .
H70 H 0.455004 -0.149485 0.537848 0.121 Uiso 1 1 calc R U . . .
C71 C 0.4066(7) -0.0668(6) 0.5585(4) 0.117(3) Uani 1 1 d . . . . .
H71 H 0.411508 -0.048993 0.516400 0.140 Uiso 1 1 calc R U . . .
C72 C 0.3741(6) -0.0331(5) 0.6094(4) 0.096(2) Uani 1 1 d . . . . .
H72 H 0.358683 0.009226 0.601991 0.115 Uiso 1 1 calc R U . . .
C80 C 0.2008(4) 0.0418(4) 0.7457(3) 0.0649(16) Uani 1 1 d . . . . .
C81 C 0.1344(4) -0.0076(4) 0.6927(5) 0.087(2) Uani 1 1 d . . . . .
C82 C 0.0515(5) -0.0655(5) 0.7074(6) 0.114(3) Uani 1 1 d . U . . .
H82 H 0.005675 -0.098151 0.672010 0.136 Uiso 1 1 calc R U . . .
C83 C 0.0337(6) -0.0770(6) 0.7699(7) 0.122(4) Uani 1 1 d . U . . .
H83 H -0.024088 -0.116938 0.777954 0.147 Uiso 1 1 calc R U . . .
C84 C 0.0996(6) -0.0307(6) 0.8226(6) 0.113(3) Uani 1 1 d . U . . .
H84 H 0.087429 -0.040472 0.866501 0.135 Uiso 1 1 calc R U . . .
C85 C 0.1845(4) 0.0305(5) 0.8112(4) 0.084(2) Uani 1 1 d . U . . .
C86 C 0.1496(6) 0.0004(4) 0.6212(4) 0.099(3) Uani 1 1 d . U . . .
H86 H 0.213758 0.041528 0.619959 0.119 Uiso 1 1 calc R U . . .
C87 C 0.1314(7) -0.0833(5) 0.5803(5) 0.136(4) Uani 1 1 d . U . . .
H87A H 0.167099 -0.105198 0.601510 0.204 Uiso 1 1 calc R U . . .
H87B H 0.147606 -0.074555 0.535483 0.204 Uiso 1 1 calc R U . . .
H87C H 0.067699 -0.123324 0.577987 0.204 Uiso 1 1 calc R U . . .
C88 C 0.0911(7) 0.0340(6) 0.5899(6) 0.148(5) Uani 1 1 d . U . . .
H88A H 0.028121 -0.002798 0.594165 0.222 Uiso 1 1 calc R U . . .
H88B H 0.099416 0.035623 0.542870 0.222 Uiso 1 1 calc R U . . .
H88C H 0.108668 0.090483 0.612662 0.222 Uiso 1 1 calc R U . . .
C89 C 0.2523(5) 0.0866(6) 0.8692(4) 0.092(2) Uani 1 1 d . U . . .
H89 H 0.312544 0.099541 0.855336 0.111 Uiso 1 1 calc R U . . .
C90 C 0.2514(6) 0.1714(7) 0.8849(4) 0.114(3) Uani 1 1 d . U . . .
H90A H 0.264460 0.199569 0.845869 0.171 Uiso 1 1 calc R U . . .
H90B H 0.296845 0.206682 0.922104 0.171 Uiso 1 1 calc R U . . .
H90C H 0.192296 0.161459 0.896651 0.171 Uiso 1 1 calc R U . . .
C91 C 0.2455(7) 0.0495(9) 0.9343(5) 0.158(5) Uani 1 1 d . U . . .
H91A H 0.194144 0.048172 0.955267 0.237 Uiso 1 1 calc R U . . .
H91B H 0.300372 0.084294 0.964457 0.237 Uiso 1 1 calc R U . . .
H91C H 0.237593 -0.007419 0.924249 0.237 Uiso 1 1 calc R U . . .
C92 C 0.4704(4) 0.4284(4) 0.7104(3) 0.0657(16) Uani 1 1 d . . . . .
H92A H 0.470397 0.476397 0.692454 0.079 Uiso 1 1 calc R U . . .
H92B H 0.479155 0.393209 0.673837 0.079 Uiso 1 1 calc R U . . .
C93 C 0.5455(4) 0.4600(4) 0.7624(3) 0.0624(15) Uani 1 1 d . . . . .
H93A H 0.544930 0.412339 0.781185 0.075 Uiso 1 1 calc R U . . .
H93B H 0.538050 0.496794 0.798374 0.075 Uiso 1 1 calc R U . . .
C94 C 0.6350(4) 0.5084(4) 0.7366(3) 0.0606(14) Uani 1 1 d . . . . .
H94A H 0.643534 0.471090 0.701775 0.073 Uiso 1 1 calc R U . . .
H94B H 0.634859 0.554929 0.716358 0.073 Uiso 1 1 calc R U . . .
C95 C 0.7121(4) 0.5435(4) 0.7912(3) 0.0654(15) Uani 1 1 d . . . . .
H95A H 0.707841 0.497908 0.814983 0.079 Uiso 1 1 calc R U . . .
H95B H 0.707205 0.585791 0.823396 0.079 Uiso 1 1 calc R U . . .
C96 C 0.8162(3) 0.6789(3) 0.7280(3) 0.0525(12) Uani 1 1 d . . . . .
C97 C 0.7908(4) 0.7329(4) 0.7642(3) 0.0635(15) Uani 1 1 d . . . . .
H97 H 0.777892 0.726523 0.808480 0.076 Uiso 1 1 calc R U . . .
C98 C 0.7841(4) 0.7956(4) 0.7365(4) 0.0743(17) Uani 1 1 d . . . . .
H98 H 0.767430 0.832210 0.761868 0.089 Uiso 1 1 calc R U . . .
C99 C 0.8015(4) 0.8046(4) 0.6728(4) 0.083(2) Uani 1 1 d . . . . .
H99 H 0.795740 0.846985 0.653656 0.099 Uiso 1 1 calc R U . . .
C100 C 0.8273(5) 0.7529(5) 0.6356(4) 0.081(2) Uani 1 1 d . . . . .
H100 H 0.840381 0.760273 0.591486 0.097 Uiso 1 1 calc R U . . .
C101 C 0.8340(4) 0.6897(4) 0.6634(3) 0.0647(15) Uani 1 1 d . . . . .
H101 H 0.851099 0.653614 0.637770 0.078 Uiso 1 1 calc R U . . .
C102 C 0.8969(4) 0.6458(4) 0.8370(3) 0.0575(13) Uani 1 1 d . . . . .
C103 C 0.8895(5) 0.6033(5) 0.8898(4) 0.095(2) Uani 1 1 d . . . . .
H103 H 0.842132 0.548015 0.887323 0.114 Uiso 1 1 calc R U . . .
C104 C 0.9498(6) 0.6400(6) 0.9461(4) 0.108(3) Uani 1 1 d . . . . .
H104 H 0.943323 0.609859 0.981994 0.130 Uiso 1 1 calc R U . . .
C105 C 1.0191(5) 0.7195(5) 0.9507(4) 0.084(2) Uani 1 1 d . . . . .
H105 H 1.059479 0.745197 0.990054 0.101 Uiso 1 1 calc R U . . .
C106 C 1.0293(5) 0.7610(5) 0.8984(4) 0.091(2) Uani 1 1 d . . . . .
H106 H 1.077986 0.815614 0.900784 0.109 Uiso 1 1 calc R U . . .
C107 C 0.9684(4) 0.7239(4) 0.8411(4) 0.082(2) Uani 1 1 d . . . . .
H107 H 0.976796 0.753297 0.804590 0.098 Uiso 1 1 calc R U . . .
C73 C 0.4801(15) 0.0766(14) 0.7822(12) 0.049(4) Uani 0.593(12) 1 d . U P A 1
H73A H 0.513380 0.135179 0.804937 0.059 Uiso 0.593(12) 1 calc R U P A 1
H73B H 0.511942 0.070457 0.744248 0.059 Uiso 0.593(12) 1 calc R U P A 1
C74 C 0.4793(7) 0.0176(7) 0.8309(6) 0.048(3) Uani 0.593(12) 1 d D U P A 1
C75 C 0.5369(8) -0.0157(7) 0.8251(6) 0.064(3) Uani 0.593(12) 1 d . U P A 1
H75 H 0.573305 -0.005010 0.789809 0.077 Uiso 0.593(12) 1 calc R U P A 1
C76 C 0.5426(9) -0.0649(7) 0.8698(7) 0.080(4) Uani 0.593(12) 1 d D U P A 1
H76 H 0.584361 -0.085791 0.866225 0.096 Uiso 0.593(12) 1 calc R U P A 1
C77 C 0.4866(15) -0.0834(15) 0.9203(10) 0.120(8) Uani 0.593(12) 1 d D U P A 1
H77 H 0.485668 -0.121196 0.948763 0.144 Uiso 0.593(12) 1 calc R U P A 1
C78 C 0.4343(13) -0.0470(12) 0.9278(9) 0.124(6) Uani 0.593(12) 1 d D U P A 1
H78 H 0.400716 -0.054885 0.964704 0.149 Uiso 0.593(12) 1 calc R U P A 1
C79 C 0.4275(10) 0.0028(10) 0.8825(7) 0.094(5) Uani 0.593(12) 1 d D U P A 1
H79 H 0.387737 0.025727 0.887529 0.112 Uiso 0.593(12) 1 calc R U P A 1
C73' C 0.458(2) 0.0617(19) 0.7903(17) 0.051(6) Uani 0.407(12) 1 d D U P A 2
H73C H 0.493501 0.118016 0.816834 0.061 Uiso 0.407(12) 1 calc R U P A 2
H73D H 0.496652 0.053545 0.758184 0.061 Uiso 0.407(12) 1 calc R U P A 2
C74' C 0.4348(10) -0.0029(8) 0.8359(6) 0.062(5) Uani 0.407(12) 1 d DG U P A 2
C75' C 0.3524(10) -0.0421(8) 0.8600(6) 0.078(5) Uani 0.407(12) 1 d G U P A 2
H75' H 0.306331 -0.028901 0.847773 0.094 Uiso 0.407(12) 1 calc R U P A 2
C76' C 0.3373(11) -0.1005(9) 0.9021(6) 0.107(7) Uani 0.407(12) 1 d G U P A 2
H76' H 0.280991 -0.127224 0.918575 0.128 Uiso 0.407(12) 1 calc R U P A 2
C77' C 0.4047(13) -0.1197(9) 0.9200(7) 0.117(8) Uani 0.407(12) 1 d G U P A 2
H77' H 0.394389 -0.159621 0.948734 0.140 Uiso 0.407(12) 1 calc R U P A 2
C78' C 0.4871(12) -0.0805(11) 0.8958(8) 0.082(7) Uani 0.407(12) 1 d G U P A 2
H78' H 0.533126 -0.093695 0.908092 0.099 Uiso 0.407(12) 1 calc R U P A 2
C79' C 0.5021(9) -0.0221(10) 0.8538(8) 0.090(7) Uani 0.407(12) 1 d G U P A 2
H79' H 0.558467 0.004628 0.837289 0.108 Uiso 0.407(12) 1 calc R U P A 2
P3 P -0.1508(2) 0.0200(2) 0.8135(3) 0.0929(14) Uani 0.598(4) 1 d D U P B 1
C108 C 0.1323(5) 0.2175(6) 0.7508(5) 0.103(3) Uani 0.598(4) 1 d D U P B 1
H10A H 0.090845 0.203702 0.710293 0.124 Uiso 0.598(4) 1 calc R U P B 1
H10B H 0.132068 0.164896 0.758239 0.124 Uiso 0.598(4) 1 calc R U P B 1
C109 C 0.0945(7) 0.2399(7) 0.8030(5) 0.068(3) Uani 0.598(4) 1 d D U P B 1
H10C H 0.099010 0.295079 0.798602 0.081 Uiso 0.598(4) 1 calc R U P B 1
H10D H 0.131112 0.247269 0.844643 0.081 Uiso 0.598(4) 1 calc R U P B 1
C110 C -0.0029(9) 0.1803(9) 0.8101(7) 0.104(5) Uani 0.598(4) 1 d D U P B 1
H11A H -0.018541 0.202266 0.851237 0.125 Uiso 0.598(4) 1 calc R U P B 1
H11B H -0.040680 0.181969 0.772652 0.125 Uiso 0.598(4) 1 calc R U P B 1
C111 C -0.0283(12) 0.0897(13) 0.8121(12) 0.132(7) Uani 0.598(4) 1 d D U P B 1
H11C H 0.004600 0.086705 0.852045 0.158 Uiso 0.598(4) 1 calc R U P B 1
H11D H -0.008602 0.068193 0.772915 0.158 Uiso 0.598(4) 1 calc R U P B 1
C112 C -0.2006(9) 0.0808(8) 0.8548(7) 0.073(4) Uani 0.598(4) 1 d D U P B 1
C113 C -0.2077(9) 0.0892(9) 0.9214(8) 0.087(4) Uani 0.598(4) 1 d D U P B 1
H113 H -0.189060 0.058991 0.947370 0.104 Uiso 0.598(4) 1 calc R U P B 1
C114 C -0.2397(12) 0.1381(11) 0.9526(11) 0.126(7) Uani 0.598(4) 1 d D U P B 1
H114 H -0.244600 0.142089 0.998829 0.151 Uiso 0.598(4) 1 calc R U P B 1
C115 C -0.2645(14) 0.1814(15) 0.9130(12) 0.114(7) Uani 0.598(4) 1 d D U P B 1
H115 H -0.288157 0.215534 0.932925 0.137 Uiso 0.598(4) 1 calc R U P B 1
C116 C -0.2571(10) 0.1781(8) 0.8481(10) 0.099(5) Uani 0.598(4) 1 d D U P B 1
H116 H -0.276198 0.207668 0.821902 0.119 Uiso 0.598(4) 1 calc R U P B 1
C117 C -0.2214(8) 0.1307(7) 0.8216(7) 0.077(3) Uani 0.598(4) 1 d D U P B 1
H117 H -0.209905 0.132345 0.776661 0.092 Uiso 0.598(4) 1 calc R U P B 1
C118 C -0.1909(8) 0.0050(7) 0.7263(4) 0.111(5) Uani 0.598(4) 1 d DG U P B 1
C119 C -0.1339(6) 0.0283(6) 0.6772(6) 0.129(6) Uani 0.598(4) 1 d G U P B 1
H119 H -0.071002 0.057643 0.688930 0.155 Uiso 0.598(4) 1 calc R U P B 1
C120 C -0.1691(9) 0.0088(7) 0.6111(5) 0.132(6) Uani 0.598(4) 1 d G U P B 1
H120 H -0.130125 0.024776 0.577513 0.158 Uiso 0.598(4) 1 calc R U P B 1
C121 C -0.2612(10) -0.0341(8) 0.5940(5) 0.160(8) Uani 0.598(4) 1 d G U P B 1
H121 H -0.285156 -0.047410 0.548718 0.192 Uiso 0.598(4) 1 calc R U P B 1
C122 C -0.3181(7) -0.0574(8) 0.6430(8) 0.157(7) Uani 0.598(4) 1 d G U P B 1
H122 H -0.381066 -0.086729 0.631340 0.188 Uiso 0.598(4) 1 calc R U P B 1
C123 C -0.2830(8) -0.0379(8) 0.7092(6) 0.157(8) Uani 0.598(4) 1 d G U P B 1
H123 H -0.321945 -0.053863 0.742757 0.189 Uiso 0.598(4) 1 calc R U P B 1
P3' P -0.1265(8) 0.0105(5) 0.8473(4) 0.136(3) Uani 0.402(4) 1 d D U P B -1
C208 C 0.1323(5) 0.2175(6) 0.7508(5) 0.103(3) Uani 0.402(4) 1 d D . P B -1
H20A H 0.107605 0.256959 0.758685 0.124 Uiso 0.402(4) 1 calc R U P B -1
H20B H 0.146009 0.208095 0.795611 0.124 Uiso 0.402(4) 1 calc R U P B -1
C209 C 0.0533(12) 0.1414(11) 0.7271(12) 0.133(9) Uani 0.402(4) 1 d D U P B -1
H20C H 0.071325 0.096991 0.726399 0.159 Uiso 0.402(4) 1 calc R U P B -1
H20D H 0.039478 0.143894 0.680126 0.159 Uiso 0.402(4) 1 calc R U P B -1
C210 C -0.0340(19) 0.1081(19) 0.7549(13) 0.155(11) Uani 0.402(4) 1 d D U P B -1
H21A H -0.074213 0.051111 0.731014 0.186 Uiso 0.402(4) 1 calc R U P B -1
H21B H -0.061954 0.143825 0.747526 0.186 Uiso 0.402(4) 1 calc R U P B -1
C211 C -0.0247(15) 0.1048(17) 0.8271(14) 0.110(8) Uani 0.402(4) 1 d D U P B -1
H21C H -0.019445 0.156556 0.852927 0.132 Uiso 0.402(4) 1 calc R U P B -1
H21D H 0.030051 0.100713 0.839169 0.132 Uiso 0.402(4) 1 calc R U P B -1
C212 C -0.1720(13) 0.0784(13) 0.8713(10) 0.095(9) Uani 0.402(4) 1 d D U P B -1
C213 C -0.2338(13) 0.0430(15) 0.9154(10) 0.105(8) Uani 0.402(4) 1 d D U P B -1
H213 H -0.243426 -0.008473 0.928310 0.126 Uiso 0.402(4) 1 calc R U P B -1
C214 C -0.2817(17) 0.0822(18) 0.9407(13) 0.139(10) Uani 0.402(4) 1 d D U P B -1
H214 H -0.323335 0.055245 0.970601 0.167 Uiso 0.402(4) 1 calc R U P B -1
C215 C -0.274(2) 0.1577(18) 0.9261(14) 0.107(11) Uani 0.402(4) 1 d D U P B -1
H215 H -0.306901 0.183618 0.944289 0.128 Uiso 0.402(4) 1 calc R U P B -1
C216 C -0.2114(19) 0.1904(19) 0.8814(13) 0.135(10) Uani 0.402(4) 1 d D U P B -1
H216 H -0.201858 0.241643 0.867955 0.161 Uiso 0.402(4) 1 calc R U P B -1
C217 C -0.162(2) 0.1526(14) 0.8552(14) 0.149(11) Uani 0.402(4) 1 d D U P B -1
H217 H -0.120417 0.179221 0.825257 0.179 Uiso 0.402(4) 1 calc R U P B -1
C218 C -0.0697(11) 0.0139(9) 0.9234(7) 0.085(5) Uani 0.402(4) 1 d D U P B -1
C219 C -0.0682(14) -0.0589(12) 0.9343(10) 0.091(6) Uani 0.402(4) 1 d D U P B -1
H219 H -0.098177 -0.107713 0.901922 0.109 Uiso 0.402(4) 1 calc R U P B -1
C220 C -0.0239(16) -0.0618(16) 0.9915(9) 0.077(5) Uani 0.402(4) 1 d D U P B -1
H220 H -0.030675 -0.113345 1.002437 0.092 Uiso 0.402(4) 1 calc R U P B -1
C221 C 0.0292(13) 0.0114(12) 1.0313(11) 0.087(6) Uani 0.402(4) 1 d D U P B -1
H221 H 0.072582 0.013449 1.063468 0.104 Uiso 0.402(4) 1 calc R U P B -1
C222 C 0.0231(17) 0.0824(15) 1.0269(9) 0.077(5) Uani 0.402(4) 1 d D . P B -1
H222 H 0.048841 0.128835 1.061670 0.092 Uiso 0.402(4) 1 calc R U P B -1
C223 C -0.0223(11) 0.0837(10) 0.9694(8) 0.078(5) Uani 0.402(4) 1 d D U P B -1
H223 H -0.020262 0.134833 0.961926 0.094 Uiso 0.402(4) 1 calc R U P B -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.184(4) . ?
Lu1 O2 2.188(3) . ?
Lu1 N2 2.291(4) . ?
Lu1 N1 2.302(4) . ?
Lu1 P1 2.7563(16) . ?
Lu1 C14 2.778(4) . ?
Lu1 Lu2 3.5317(4) . ?
Lu2 O2 2.207(3) . ?
Lu2 O1 2.217(4) . ?
Lu2 N5 2.294(4) . ?
Lu2 N4 2.312(4) . ?
Lu2 C1 2.321(6) . ?
Lu2 C53 2.758(5) . ?
N1 C14 1.346(6) . ?
N1 C15 1.436(6) . ?
N2 C14 1.361(6) . ?
N2 C41 1.429(6) . ?
N3 C14 1.377(6) . ?
N3 C27 1.467(6) . ?
N3 C34 1.478(6) . ?
N4 C53 1.341(6) . ?
N4 C54 1.427(6) . ?
N5 C53 1.358(6) . ?
N5 C80 1.429(6) . ?
N6 C53 1.375(6) . ?
N6 C73' 1.38(4) . ?
N6 C66 1.478(7) . ?
N6 C73 1.55(2) . ?
O1 C92 1.440(6) . ?
O2 C208 1.389(7) . ?
O2 C108 1.389(7) . ?
P1 C2 1.814(6) . ?
P1 C8 1.836(6) . ?
P2 C96 1.825(6) . ?
P2 C102 1.842(6) . ?
P2 C95 1.846(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.411(8) . ?
C2 C3 1.413(8) . ?
C3 C4 1.395(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.358(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.350(8) . ?
C8 C13 1.377(10) . ?
C9 C10 1.382(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.355(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.332(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C20 1.400(7) . ?
C15 C16 1.411(8) . ?
C16 C17 1.383(8) . ?
C16 C21 1.518(8) . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(8) . ?
C19 H19 0.9500 . ?
C20 C24 1.511(8) . ?
C21 C22 1.510(8) . ?
C21 C23 1.534(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(8) . ?
C24 C25 1.535(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.388(7) . ?
C28 C33 1.393(8) . ?
C29 C30 1.391(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.509(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.380(8) . ?
C35 C36 1.394(7) . ?
C36 C37 1.366(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.419(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.407(7) . ?
C41 C42 1.414(7) . ?
C42 C43 1.392(7) . ?
C42 C47 1.517(7) . ?
C43 C44 1.375(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(7) . ?
C45 H45 0.9500 . ?
C46 C50 1.518(8) . ?
C47 C48 1.524(7) . ?
C47 C49 1.525(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.519(9) . ?
C50 C52 1.546(9) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C59 1.400(7) . ?
C54 C55 1.408(7) . ?
C55 C56 1.375(8) . ?
C55 C60 1.514(8) . ?
C56 C57 1.392(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.356(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.402(9) . ?
C58 H58 0.9500 . ?
C59 C63 1.515(9) . ?
C60 C62 1.475(11) . ?
C60 C61 1.535(9) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.526(11) . ?
C63 C64 1.534(10) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.512(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.367(10) . ?
C67 C68 1.380(9) . ?
C68 C69 1.395(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.358(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.400(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.407(11) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C80 C85 1.400(10) . ?
C80 C81 1.405(9) . ?
C81 C82 1.388(11) . ?
C81 C86 1.509(12) . ?
C82 C83 1.345(15) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.408(10) . ?
C84 H84 0.9500 . ?
C85 C89 1.510(11) . ?
C86 C87 1.538(12) . ?
C86 C88 1.542(11) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C91 1.551(10) . ?
C89 C90 1.552(12) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.463(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.519(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.514(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C101 1.385(8) . ?
C96 C97 1.399(8) . ?
C97 C98 1.384(9) . ?
C97 H97 0.9500 . ?
C98 C99 1.361(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.380(11) . ?
C99 H99 0.9500 . ?
C100 C101 1.394(9) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C107 1.370(9) . ?
C102 C103 1.382(9) . ?
C103 C104 1.377(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.371(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.356(10) . ?
C105 H105 0.9500 . ?
C106 C107 1.398(9) . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C73 C74 1.55(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.374(15) . ?
C74 C79 1.374(13) . ?
C75 C76 1.387(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.400(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.34(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.411(14) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C73' C74' 1.510(18) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75' 1.3900 . ?
C74' C79' 1.3900 . ?
C75' C76' 1.3900 . ?
C75' H75' 0.9500 . ?
C76' C77' 1.3900 . ?
C76' H76' 0.9500 . ?
C77' C78' 1.3900 . ?
C77' H77' 0.9500 . ?
C78' C79' 1.3900 . ?
C78' H78' 0.9500 . ?
C79' H79' 0.9500 . ?
P3 P3' 0.864(8) . ?
P3 C212 1.662(19) . ?
P3 C118 1.823(10) . ?
P3 C112 1.837(12) . ?
P3 C111 1.873(17) . ?
P3 C211 1.96(2) . ?
C108 C109 1.386(11) . ?
C108 C209 1.423(14) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C109 C208 1.386(11) . ?
C109 C110 1.527(15) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C211 1.35(3) . ?
C110 C210 1.50(3) . ?
C110 C111 1.511(18) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C210 1.27(4) . ?
C111 P3' 1.874(19) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C212 0.60(2) . ?
C112 C217 1.16(3) . ?
C112 C117 1.358(13) . ?
C112 C113 1.370(13) . ?
C112 C213 1.50(3) . ?
C112 P3' 2.172(16) . ?
C113 C213 0.74(2) . ?
C113 C212 1.25(3) . ?
C113 C214 1.29(3) . ?
C113 C114 1.359(14) . ?
C113 C217 1.85(3) . ?
C113 C215 2.03(4) . ?
C113 H113 0.9500 . ?
C114 C214 0.93(3) . ?
C114 C215 0.98(4) . ?
C114 C115 1.376(16) . ?
C114 C216 1.80(4) . ?
C114 C213 1.86(3) . ?
C114 H114 0.9500 . ?
C115 C215 0.50(4) . ?
C115 C216 1.09(4) . ?
C115 C116 1.336(17) . ?
C115 C214 1.86(4) . ?
C115 H115 0.9500 . ?
C116 C216 0.93(3) . ?
C116 C117 1.35(2) . ?
C116 C215 1.69(4) . ?
C116 C217 1.88(3) . ?
C116 H116 0.9500 . ?
C117 C217 1.07(3) . ?
C117 C216 1.49(3) . ?
C117 C212 1.88(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C119 C120 1.3900 . ?
C119 H119 0.9500 . ?
C120 C121 1.3900 . ?
C120 H120 0.9500 . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
P3' C218 1.775(15) . ?
P3' C212 1.776(17) . ?
P3' C211 1.898(18) . ?
C208 C209 1.423(14) . ?
C208 H20A 0.9900 . ?
C208 H20B 0.9900 . ?
C209 C210 1.487(18) . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C210 C211 1.489(19) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 C217 1.371(18) . ?
C212 C213 1.388(9) . ?
C213 C214 1.390(10) . ?
C213 H213 0.9500 . ?
C214 C215 1.394(10) . ?
C214 H214 0.9500 . ?
C215 C216 1.395(10) . ?
C215 H215 0.9500 . ?
C216 C217 1.40(4) . ?
C216 H216 0.9500 . ?
C217 H217 0.9500 . ?
C218 C223 1.363(15) . ?
C218 C219 1.388(16) . ?
C219 C220 1.382(17) . ?
C219 H219 0.9500 . ?
C220 C221 1.350(18) . ?
C220 H220 0.9500 . ?
C221 C222 1.361(17) . ?
C221 H221 0.9500 . ?
C222 C223 1.386(17) . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?

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 O2 73.61(13) . . ?
O1 Lu1 N2 143.09(14) . . ?
O2 Lu1 N2 103.04(13) . . ?
O1 Lu1 N1 96.56(13) . . ?
O2 Lu1 N1 132.63(14) . . ?
N2 Lu1 N1 57.96(13) . . ?
O1 Lu1 P1 105.19(11) . . ?
O2 Lu1 P1 114.87(10) . . ?
N2 Lu1 P1 109.14(11) . . ?
N1 Lu1 P1 112.43(11) . . ?
O1 Lu1 C14 121.93(13) . . ?
O2 Lu1 C14 122.06(13) . . ?
N2 Lu1 C14 29.17(13) . . ?
N1 Lu1 C14 28.82(13) . . ?
P1 Lu1 C14 112.87(10) . . ?
O1 Lu1 Lu2 36.95(9) . . ?
O2 Lu1 Lu2 36.72(9) . . ?
N2 Lu1 Lu2 128.45(10) . . ?
N1 Lu1 Lu2 118.29(11) . . ?
P1 Lu1 Lu2 116.88(3) . . ?
C14 Lu1 Lu2 129.79(10) . . ?
O2 Lu2 O1 72.62(13) . . ?
O2 Lu2 N5 104.91(14) . . ?
O1 Lu2 N5 156.43(15) . . ?
O2 Lu2 N4 141.94(14) . . ?
O1 Lu2 N4 108.99(13) . . ?
N5 Lu2 N4 58.05(14) . . ?
O2 Lu2 C1 111.5(2) . . ?
O1 Lu2 C1 104.87(18) . . ?
N5 Lu2 C1 97.85(19) . . ?
N4 Lu2 C1 104.8(2) . . ?
O2 Lu2 C53 129.25(13) . . ?
O1 Lu2 C53 136.69(13) . . ?
N5 Lu2 C53 29.39(14) . . ?
N4 Lu2 C53 29.01(13) . . ?
C1 Lu2 C53 99.63(19) . . ?
O2 Lu2 Lu1 36.35(9) . . ?
O1 Lu2 Lu1 36.33(9) . . ?
N5 Lu2 Lu1 137.69(12) . . ?
N4 Lu2 Lu1 135.01(10) . . ?
C1 Lu2 Lu1 111.15(16) . . ?
C53 Lu2 Lu1 149.17(10) . . ?
C14 N1 C15 132.3(4) . . ?
C14 N1 Lu1 95.6(3) . . ?
C15 N1 Lu1 131.9(3) . . ?
C14 N2 C41 130.5(4) . . ?
C14 N2 Lu1 95.7(3) . . ?
C41 N2 Lu1 129.3(3) . . ?
C14 N3 C27 123.9(4) . . ?
C14 N3 C34 121.7(4) . . ?
C27 N3 C34 112.3(4) . . ?
C53 N4 C54 130.3(4) . . ?
C53 N4 Lu2 94.3(3) . . ?
C54 N4 Lu2 133.6(3) . . ?
C53 N5 C80 126.8(4) . . ?
C53 N5 Lu2 94.6(3) . . ?
C80 N5 Lu2 136.6(3) . . ?
C53 N6 C73' 128.1(15) . . ?
C53 N6 C66 121.1(5) . . ?
C73' N6 C66 110.8(15) . . ?
C53 N6 C73 120.1(9) . . ?
C66 N6 C73 116.5(10) . . ?
C92 O1 Lu1 132.9(3) . . ?
C92 O1 Lu2 116.4(4) . . ?
Lu1 O1 Lu2 106.72(14) . . ?
C208 O2 C108 0.0 . . ?
C208 O2 Lu1 122.3(4) . . ?
C108 O2 Lu1 122.3(4) . . ?
C208 O2 Lu2 129.9(4) . . ?
C108 O2 Lu2 129.9(4) . . ?
Lu1 O2 Lu2 106.92(13) . . ?
C2 P1 C8 102.1(3) . . ?
C2 P1 Lu1 121.82(17) . . ?
C8 P1 Lu1 118.20(19) . . ?
C96 P2 C102 101.2(3) . . ?
C96 P2 C95 99.4(3) . . ?
C102 P2 C95 101.1(3) . . ?
Lu2 C1 H1A 109.5 . . ?
Lu2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Lu2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 115.4(6) . . ?
C7 C2 P1 121.0(5) . . ?
C3 C2 P1 123.6(4) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.2(7) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 122.6(7) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
C9 C8 C13 116.2(6) . . ?
C9 C8 P1 118.7(5) . . ?
C13 C8 P1 124.8(5) . . ?
C8 C9 C10 122.8(8) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 118.7(8) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 121.7(10) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 120.7(8) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N1 C14 N2 110.6(4) . . ?
N1 C14 N3 126.0(4) . . ?
N2 C14 N3 123.4(4) . . ?
N1 C14 Lu1 55.6(2) . . ?
N2 C14 Lu1 55.2(2) . . ?
N3 C14 Lu1 175.5(3) . . ?
C20 C15 C16 120.6(5) . . ?
C20 C15 N1 119.4(5) . . ?
C16 C15 N1 119.6(4) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C21 119.3(5) . . ?
C15 C16 C21 122.2(5) . . ?
C18 C17 C16 121.1(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.5(6) . . ?
C19 C20 C24 118.4(5) . . ?
C15 C20 C24 123.0(5) . . ?
C22 C21 C16 110.7(5) . . ?
C22 C21 C23 110.4(5) . . ?
C16 C21 C23 114.0(5) . . ?
C22 C21 H21 107.1 . . ?
C16 C21 H21 107.1 . . ?
C23 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C26 110.2(5) . . ?
C20 C24 C25 113.5(6) . . ?
C26 C24 C25 110.2(5) . . ?
C20 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 114.1(4) . . ?
N3 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N3 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C33 118.0(5) . . ?
C29 C28 C27 119.7(5) . . ?
C33 C28 C27 122.2(5) . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 121.4(5) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
N3 C34 C35 112.8(4) . . ?
N3 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N3 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C40 C35 C36 118.1(5) . . ?
C40 C35 C34 121.3(5) . . ?
C36 C35 C34 120.6(5) . . ?
C37 C36 C35 121.5(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 118.8(6) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 119.5(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 121.3(6) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C46 C41 C42 119.4(4) . . ?
C46 C41 N2 119.3(4) . . ?
C42 C41 N2 120.8(4) . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 C47 118.3(5) . . ?
C41 C42 C47 122.8(4) . . ?
C44 C43 C42 121.7(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.3(5) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 119.3(5) . . ?
C45 C46 C50 117.9(5) . . ?
C41 C46 C50 122.8(5) . . ?
C42 C47 C48 111.1(4) . . ?
C42 C47 C49 111.9(4) . . ?
C48 C47 C49 110.4(5) . . ?
C42 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C49 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 113.2(5) . . ?
C46 C50 C52 111.4(5) . . ?
C51 C50 C52 108.4(6) . . ?
C46 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 N5 111.8(4) . . ?
N4 C53 N6 126.1(4) . . ?
N5 C53 N6 122.2(4) . . ?
N4 C53 Lu2 56.7(2) . . ?
N5 C53 Lu2 56.0(2) . . ?
N6 C53 Lu2 170.0(3) . . ?
C59 C54 C55 120.3(5) . . ?
C59 C54 N4 121.9(5) . . ?
C55 C54 N4 117.4(4) . . ?
C56 C55 C54 119.1(6) . . ?
C56 C55 C60 119.2(6) . . ?
C54 C55 C60 121.7(5) . . ?
C55 C56 C57 121.3(7) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C58 C57 C56 119.1(6) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 122.4(6) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C54 C59 C58 117.8(6) . . ?
C54 C59 C63 123.3(5) . . ?
C58 C59 C63 118.9(6) . . ?
C62 C60 C55 110.6(6) . . ?
C62 C60 C61 109.9(7) . . ?
C55 C60 C61 114.0(6) . . ?
C62 C60 H60 107.4 . . ?
C55 C60 H60 107.4 . . ?
C61 C60 H60 107.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C65 110.5(7) . . ?
C59 C63 C64 111.9(6) . . ?
C65 C63 C64 110.4(6) . . ?
C59 C63 H63 107.9 . . ?
C65 C63 H63 107.9 . . ?
C64 C63 H63 107.9 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 C66 C67 114.1(5) . . ?
N6 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
N6 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C72 C67 C68 119.0(6) . . ?
C72 C67 C66 120.7(7) . . ?
C68 C67 C66 120.2(6) . . ?
C67 C68 C69 121.7(7) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 118.8(8) . . ?
C70 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
C69 C70 C71 121.3(8) . . ?
C69 C70 H70 119.4 . . ?
C71 C70 H70 119.4 . . ?
C70 C71 C72 118.4(8) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C67 C72 C71 120.8(8) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C85 C80 C81 120.8(6) . . ?
C85 C80 N5 119.8(6) . . ?
C81 C80 N5 119.1(6) . . ?
C82 C81 C80 118.1(9) . . ?
C82 C81 C86 119.1(8) . . ?
C80 C81 C86 122.8(6) . . ?
C83 C82 C81 122.4(9) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C84 120.1(8) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C83 C84 C85 120.3(9) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C80 C85 C84 118.3(8) . . ?
C80 C85 C89 121.8(6) . . ?
C84 C85 C89 119.7(8) . . ?
C81 C86 C87 111.8(6) . . ?
C81 C86 C88 110.8(9) . . ?
C87 C86 C88 110.0(7) . . ?
C81 C86 H86 108.0 . . ?
C87 C86 H86 108.0 . . ?
C88 C86 H86 108.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 C91 116.3(8) . . ?
C85 C89 C90 111.5(6) . . ?
C91 C89 C90 108.5(8) . . ?
C85 C89 H89 106.7 . . ?
C91 C89 H89 106.7 . . ?
C90 C89 H89 106.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O1 C92 C93 113.7(5) . . ?
O1 C92 H92A 108.8 . . ?
C93 C92 H92A 108.8 . . ?
O1 C92 H92B 108.8 . . ?
C93 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 112.3(5) . . ?
C92 C93 H93A 109.1 . . ?
C94 C93 H93A 109.1 . . ?
C92 C93 H93B 109.1 . . ?
C94 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C95 C94 C93 111.9(5) . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C93 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 P2 112.5(4) . . ?
C94 C95 H95A 109.1 . . ?
P2 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
P2 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C101 C96 C97 118.0(6) . . ?
C101 C96 P2 118.0(5) . . ?
C97 C96 P2 124.0(4) . . ?
C98 C97 C96 121.1(6) . . ?
C98 C97 H97 119.4 . . ?
C96 C97 H97 119.4 . . ?
C99 C98 C97 119.8(7) . . ?
C99 C98 H98 120.1 . . ?
C97 C98 H98 120.1 . . ?
C98 C99 C100 120.9(7) . . ?
C98 C99 H99 119.6 . . ?
C100 C99 H99 119.6 . . ?
C99 C100 C101 119.4(7) . . ?
C99 C100 H100 120.3 . . ?
C101 C100 H100 120.3 . . ?
C96 C101 C100 120.8(6) . . ?
C96 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C107 C102 C103 117.8(6) . . ?
C107 C102 P2 121.5(5) . . ?
C103 C102 P2 120.1(5) . . ?
C104 C103 C102 121.0(7) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C105 C104 C103 120.6(8) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C106 C105 C104 119.3(7) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
C105 C106 C107 120.3(7) . . ?
C105 C106 H106 119.9 . . ?
C107 C106 H106 119.9 . . ?
C102 C107 C106 120.9(7) . . ?
C102 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
N6 C73 C74 112.4(12) . . ?
N6 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
N6 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C79 119.2(11) . . ?
C75 C74 C73 118.7(13) . . ?
C79 C74 C73 121.9(13) . . ?
C74 C75 C76 121.0(12) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C77 119.6(13) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C78 C77 C76 118.8(17) . . ?
C78 C77 H77 120.6 . . ?
C76 C77 H77 120.6 . . ?
C77 C78 C79 121.8(17) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C74 C79 C78 119.2(13) . . ?
C74 C79 H79 120.4 . . ?
C78 C79 H79 120.4 . . ?
N6 C73' C74' 113(2) . . ?
N6 C73' H73C 108.9 . . ?
C74' C73' H73C 108.9 . . ?
N6 C73' H73D 108.9 . . ?
C74' C73' H73D 108.9 . . ?
H73C C73' H73D 107.7 . . ?
C75' C74' C79' 120.0 . . ?
C75' C74' C73' 124.3(17) . . ?
C79' C74' C73' 115.7(17) . . ?
C76' C75' C74' 120.0 . . ?
C76' C75' H75' 120.0 . . ?
C74' C75' H75' 120.0 . . ?
C75' C76' C77' 120.0 . . ?
C75' C76' H76' 120.0 . . ?
C77' C76' H76' 120.0 . . ?
C78' C77' C76' 120.0 . . ?
C78' C77' H77' 120.0 . . ?
C76' C77' H77' 120.0 . . ?
C79' C78' C77' 120.0 . . ?
C79' C78' H78' 120.0 . . ?
C77' C78' H78' 120.0 . . ?
C78' C79' C74' 120.0 . . ?
C78' C79' H79' 120.0 . . ?
C74' C79' H79' 120.0 . . ?
P3' P3 C212 82.9(10) . . ?
P3' P3 C118 155.2(8) . . ?
C212 P3 C118 121.7(8) . . ?
P3' P3 C112 100.8(9) . . ?
C212 P3 C112 18.9(9) . . ?
C118 P3 C112 103.3(6) . . ?
P3' P3 C111 76.8(11) . . ?
C212 P3 C111 99.7(11) . . ?
C118 P3 C111 100.4(9) . . ?
C112 P3 C111 109.4(9) . . ?
P3' P3 C211 73.2(10) . . ?
C212 P3 C211 89.1(13) . . ?
C118 P3 C211 108.0(9) . . ?
C112 P3 C211 99.7(11) . . ?
C111 P3 C211 10.8(15) . . ?
C109 C108 O2 122.4(9) . . ?
C109 C108 C209 93.9(12) . . ?
O2 C108 C209 143.2(13) . . ?
C109 C108 H10A 106.7 . . ?
O2 C108 H10A 106.7 . . ?
C209 C108 H10A 51.8 . . ?
C109 C108 H10B 106.7 . . ?
O2 C108 H10B 106.7 . . ?
C209 C108 H10B 62.6 . . ?
H10A C108 H10B 106.6 . . ?
C208 C109 C108 0.0 . . ?
C208 C109 C110 117.4(10) . . ?
C108 C109 C110 117.4(10) . . ?
C208 C109 H10C 108.0 . . ?
C108 C109 H10C 108.0 . . ?
C110 C109 H10C 108.0 . . ?
C208 C109 H10D 108.0 . . ?
C108 C109 H10D 108.0 . . ?
C110 C109 H10D 108.0 . . ?
H10C C109 H10D 107.2 . . ?
C211 C110 C210 62.9(14) . . ?
C211 C110 C111 13.3(19) . . ?
C210 C110 C111 49.8(15) . . ?
C211 C110 C109 119.8(18) . . ?
C210 C110 C109 107.0(14) . . ?
C111 C110 C109 117.9(13) . . ?
C211 C110 H11A 95.3 . . ?
C210 C110 H11A 144.9 . . ?
C111 C110 H11A 107.8 . . ?
C109 C110 H11A 107.8 . . ?
C211 C110 H11B 117.0 . . ?
C210 C110 H11B 65.7 . . ?
C111 C110 H11B 107.8 . . ?
C109 C110 H11B 107.8 . . ?
H11A C110 H11B 107.2 . . ?
C210 C111 C110 64.5(16) . . ?
C210 C111 P3 96.8(19) . . ?
C110 C111 P3 114.5(14) . . ?
C210 C111 P3' 123(2) . . ?
C110 C111 P3' 128.0(15) . . ?
P3 C111 P3' 26.7(4) . . ?
C210 C111 H11C 153.8 . . ?
C110 C111 H11C 108.6 . . ?
P3 C111 H11C 108.6 . . ?
P3' C111 H11C 82.1 . . ?
C210 C111 H11D 56.3 . . ?
C110 C111 H11D 108.6 . . ?
P3 C111 H11D 108.6 . . ?
P3' C111 H11D 116.2 . . ?
H11C C111 H11D 107.6 . . ?
C212 C112 C217 97(3) . . ?
C212 C112 C117 146(3) . . ?
C217 C112 C117 49.4(13) . . ?
C212 C112 C113 66(3) . . ?
C217 C112 C113 93.4(19) . . ?
C117 C112 C113 115.0(12) . . ?
C212 C112 C213 68(3) . . ?
C217 C112 C213 123(2) . . ?
C117 C112 C213 131.1(14) . . ?
C113 C112 C213 29.5(9) . . ?
C212 C112 P3 64(2) . . ?
C217 C112 P3 116(2) . . ?
C117 C112 P3 120.4(11) . . ?
C113 C112 P3 124.0(11) . . ?
C213 C112 P3 105.8(11) . . ?
C212 C112 P3' 42(2) . . ?
C217 C112 P3' 118.7(19) . . ?
C117 C112 P3' 141.4(11) . . ?
C113 C112 P3' 101.3(10) . . ?
C213 C112 P3' 87.2(10) . . ?
P3 C112 P3' 23.0(3) . . ?
C213 C113 C212 84(2) . . ?
C213 C113 C214 82(2) . . ?
C212 C113 C214 143(2) . . ?
C213 C113 C114 122(2) . . ?
C212 C113 C114 143.9(18) . . ?
C214 C113 C114 41.0(14) . . ?
C213 C113 C112 85(2) . . ?
C212 C113 C112 25.9(11) . . ?
C214 C113 C112 118.6(17) . . ?
C114 C113 C112 124.0(15) . . ?
C213 C113 C217 124(3) . . ?
C212 C113 C217 47.8(12) . . ?
C214 C113 C217 117(2) . . ?
C114 C113 C217 96.3(15) . . ?
C112 C113 C217 38.9(11) . . ?
C213 C113 C215 119(2) . . ?
C212 C113 C215 122.7(16) . . ?
C214 C113 C215 42.8(14) . . ?
C114 C113 C215 25.1(13) . . ?
C112 C113 C215 99.7(12) . . ?
C217 C113 C215 78.8(13) . . ?
C213 C113 H113 62.2 . . ?
C212 C113 H113 95.6 . . ?
C214 C113 H113 107.1 . . ?
C114 C113 H113 118.0 . . ?
C112 C113 H113 118.0 . . ?
C217 C113 H113 135.4 . . ?
C215 C113 H113 141.7 . . ?
C214 C114 C215 93(3) . . ?
C214 C114 C113 65(2) . . ?
C215 C114 C113 119(3) . . ?
C214 C114 C115 106(3) . . ?
C215 C114 C115 16(2) . . ?
C113 C114 C115 115.8(19) . . ?
C214 C114 C216 112(3) . . ?
C215 C114 C216 50.3(18) . . ?
C113 C114 C216 83.9(16) . . ?
C115 C114 C216 37.4(16) . . ?
C214 C114 C213 46.2(16) . . ?
C215 C114 C213 118(2) . . ?
C113 C114 C213 19.7(9) . . ?
C115 C114 C213 120.1(18) . . ?
C216 C114 C213 96.1(15) . . ?
C214 C114 H114 97.4 . . ?
C215 C114 H114 116.6 . . ?
C113 C114 H114 122.1 . . ?
C115 C114 H114 122.1 . . ?
C216 C114 H114 147.8 . . ?
C213 C114 H114 114.4 . . ?
C215 C115 C216 117(6) . . ?
C215 C115 C116 127(6) . . ?
C216 C115 C116 43.7(17) . . ?
C215 C115 C114 32(5) . . ?
C216 C115 C114 93(2) . . ?
C116 C115 C114 123.5(19) . . ?
C215 C115 C214 18(5) . . ?
C216 C115 C214 99(2) . . ?
C116 C115 C214 110.9(17) . . ?
C114 C115 C214 28.6(11) . . ?
C215 C115 H115 105.1 . . ?
C216 C115 H115 135.3 . . ?
C116 C115 H115 118.2 . . ?
C114 C115 H115 118.2 . . ?
C214 C115 H115 123.5 . . ?
C216 C116 C115 54(3) . . ?
C216 C116 C117 79(2) . . ?
C115 C116 C117 116.9(16) . . ?
C216 C116 C215 55.8(19) . . ?
C115 C116 C215 13.7(17) . . ?
C117 C116 C215 106.1(15) . . ?
C216 C116 C217 46(2) . . ?
C115 C116 C217 93.0(15) . . ?
C117 C116 C217 33.9(10) . . ?
C215 C116 C217 87.4(15) . . ?
C216 C116 H116 137.7 . . ?
C115 C116 H116 121.6 . . ?
C117 C116 H116 121.6 . . ?
C215 C116 H116 131.5 . . ?
C217 C116 H116 137.9 . . ?
C217 C117 C116 101(2) . . ?
C217 C117 C112 55.8(16) . . ?
C116 C117 C112 124.5(13) . . ?
C217 C117 C216 64(2) . . ?
C116 C117 C216 38.0(14) . . ?
C112 C117 C216 95.5(16) . . ?
C217 C117 C212 45.8(12) . . ?
C116 C117 C212 124.2(13) . . ?
C112 C117 C212 10.3(10) . . ?
C216 C117 C212 91.1(15) . . ?
C217 C117 H117 113.0 . . ?
C116 C117 H117 117.8 . . ?
C112 C117 H117 117.8 . . ?
C216 C117 H117 137.9 . . ?
C212 C117 H117 116.9 . . ?
C119 C118 C123 120.0 . . ?
C119 C118 P3 122.9(8) . . ?
C123 C118 P3 116.9(8) . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C118 C119 H119 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 C118 120.0 . . ?
C122 C123 H123 120.0 . . ?
C118 C123 H123 120.0 . . ?
P3 P3' C218 167.6(10) . . ?
P3 P3' C212 68.2(10) . . ?
C218 P3' C212 101.7(9) . . ?
P3 P3' C111 76.6(10) . . ?
C218 P3' C111 98.0(11) . . ?
C212 P3' C111 95.6(11) . . ?
P3 P3' C211 80.9(11) . . ?
C218 P3' C211 91.9(11) . . ?
C212 P3' C211 87.8(13) . . ?
C111 P3' C211 11.2(15) . . ?
P3 P3' C112 56.2(8) . . ?
C218 P3' C112 114.3(8) . . ?
C212 P3' C112 13.1(9) . . ?
C111 P3' C112 96.6(9) . . ?
C211 P3' C112 90.7(11) . . ?
C109 C208 O2 122.4(9) . . ?
C109 C208 C209 93.9(12) . . ?
O2 C208 C209 143.2(13) . . ?
C109 C208 H20A 45.8 . . ?
O2 C208 H20A 101.1 . . ?
C209 C208 H20A 101.1 . . ?
C109 C208 H20B 61.5 . . ?
O2 C208 H20B 101.1 . . ?
C209 C208 H20B 101.1 . . ?
H20A C208 H20B 104.5 . . ?
C208 C209 C108 0.0 . . ?
C208 C209 C210 127.4(19) . . ?
C108 C209 C210 127.4(19) . . ?
C208 C209 H20C 105.4 . . ?
C108 C209 H20C 105.4 . . ?
C210 C209 H20C 105.4 . . ?
C208 C209 H20D 105.4 . . ?
C108 C209 H20D 105.4 . . ?
C210 C209 H20D 105.4 . . ?
H20C C209 H20D 106.0 . . ?
C111 C210 C209 112(2) . . ?
C111 C210 C211 12(2) . . ?
C209 C210 C211 113(2) . . ?
C111 C210 C110 65.7(17) . . ?
C209 C210 C110 94.2(19) . . ?
C211 C210 C110 53.6(16) . . ?
C111 C210 H21A 98.5 . . ?
C209 C210 H21A 109.1 . . ?
C211 C210 H21A 109.1 . . ?
C110 C210 H21A 155.8 . . ?
C111 C210 H21B 119.5 . . ?
C209 C210 H21B 109.1 . . ?
C211 C210 H21B 109.1 . . ?
C110 C210 H21B 68.9 . . ?
H21A C210 H21B 107.8 . . ?
C110 C211 C210 63.5(16) . . ?
C110 C211 P3' 139(2) . . ?
C210 C211 P3' 109.3(19) . . ?
C110 C211 P3 118.3(19) . . ?
C210 C211 P3 86.3(17) . . ?
P3' C211 P3 25.8(3) . . ?
C110 C211 H21C 48.8 . . ?
C210 C211 H21C 109.8 . . ?
P3' C211 H21C 109.8 . . ?
P3 C211 H21C 108.8 . . ?
C110 C211 H21D 110.1 . . ?
C210 C211 H21D 109.8 . . ?
P3' C211 H21D 109.8 . . ?
P3 C211 H21D 131.0 . . ?
H21C C211 H21D 108.3 . . ?
C112 C212 C113 88(3) . . ?
C112 C212 C217 57(3) . . ?
C113 C212 C217 89.4(19) . . ?
C112 C212 C213 88(3) . . ?
C113 C212 C213 32.0(11) . . ?
C217 C212 C213 116(2) . . ?
C112 C212 P3 97(3) . . ?
C113 C212 P3 153.3(16) . . ?
C217 C212 P3 115.4(18) . . ?
C213 C212 P3 121.6(15) . . ?
C112 C212 P3' 125(3) . . ?
C113 C212 P3' 133.0(17) . . ?
C217 C212 P3' 135(2) . . ?
C213 C212 P3' 108.4(15) . . ?
P3 C212 P3' 28.9(4) . . ?
C112 C212 C117 24(2) . . ?
C113 C212 C117 92.1(14) . . ?
C217 C212 C117 34.0(10) . . ?
C213 C212 C117 104.2(14) . . ?
P3 C212 C117 103.3(11) . . ?
P3' C212 C117 131.9(12) . . ?
C113 C213 C212 64(2) . . ?
C113 C213 C214 67(2) . . ?
C212 C213 C214 121(2) . . ?
C113 C213 C112 66(2) . . ?
C212 C213 C112 23.6(10) . . ?
C214 C213 C112 105(2) . . ?
C113 C213 C114 38.2(18) . . ?
C212 C213 C114 98.7(15) . . ?
C214 C213 C114 28.8(13) . . ?
C112 C213 C114 91.1(14) . . ?
C113 C213 H213 147.6 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 H213 119.7 . . ?
C112 C213 H213 131.9 . . ?
C114 C213 H213 137.0 . . ?
C114 C214 C113 74(2) . . ?
C114 C214 C213 105(3) . . ?
C113 C214 C213 31.8(11) . . ?
C114 C214 C215 45(2) . . ?
C113 C214 C215 98(3) . . ?
C213 C214 C215 125(3) . . ?
C114 C214 C115 45.2(19) . . ?
C113 C214 C115 92.8(19) . . ?
C213 C214 C115 119(2) . . ?
C215 C214 C115 6.5(18) . . ?
C114 C214 H214 119.5 . . ?
C113 C214 H214 140.4 . . ?
C213 C214 H214 117.3 . . ?
C215 C214 H214 117.3 . . ?
C115 C214 H214 123.5 . . ?
C115 C215 C114 133(7) . . ?
C115 C215 C214 155(7) . . ?
C114 C215 C214 41.7(18) . . ?
C115 C215 C216 44(5) . . ?
C114 C215 C216 97(3) . . ?
C214 C215 C216 112(3) . . ?
C115 C215 C116 39(5) . . ?
C114 C215 C116 125(3) . . ?
C214 C215 C116 118(2) . . ?
C216 C215 C116 33.6(12) . . ?
C115 C215 C113 119(6) . . ?
C114 C215 C113 35.7(18) . . ?
C214 C215 C113 38.9(16) . . ?
C216 C215 C113 75(2) . . ?
C116 C215 C113 93.0(18) . . ?
C115 C215 H215 80.1 . . ?
C114 C215 H215 124.1 . . ?
C214 C215 H215 124.1 . . ?
C216 C215 H215 124.1 . . ?
C116 C215 H215 108.6 . . ?
C113 C215 H215 158.3 . . ?
C116 C216 C115 82(3) . . ?
C116 C216 C215 91(3) . . ?
C115 C216 C215 19(2) . . ?
C116 C216 C217 106(3) . . ?
C115 C216 C217 143(3) . . ?
C215 C216 C217 124(3) . . ?
C116 C216 C117 63(2) . . ?
C115 C216 C117 124(3) . . ?
C215 C216 C117 115(2) . . ?
C217 C216 C117 43.4(13) . . ?
C116 C216 C114 118(3) . . ?
C115 C216 C114 49.8(15) . . ?
C215 C216 C114 32.9(17) . . ?
C217 C216 C114 97(2) . . ?
C117 C216 C114 110(2) . . ?
C116 C216 H216 72.5 . . ?
C115 C216 H216 99.4 . . ?
C215 C216 H216 118.0 . . ?
C217 C216 H216 118.0 . . ?
C117 C216 H216 108.6 . . ?
C114 C216 H216 139.8 . . ?
C117 C217 C112 74.8(18) . . ?
C117 C217 C212 100.3(17) . . ?
C112 C217 C212 25.7(13) . . ?
C117 C217 C216 73(2) . . ?
C112 C217 C216 110(3) . . ?
C212 C217 C216 122(3) . . ?
C117 C217 C113 101(2) . . ?
C112 C217 C113 47.7(12) . . ?
C212 C217 C113 42.7(12) . . ?
C216 C217 C113 81(2) . . ?
C117 C217 C116 44.7(16) . . ?
C112 C217 C116 101(2) . . ?
C212 C217 C116 123(2) . . ?
C216 C217 C116 28.6(11) . . ?
C113 C217 C116 93.1(17) . . ?
C117 C217 H217 97.0 . . ?
C112 C217 H217 124.8 . . ?
C212 C217 H217 119.0 . . ?
C216 C217 H217 119.0 . . ?
C113 C217 H217 156.7 . . ?
C116 C217 H217 110.1 . . ?
C223 C218 C219 117.7(16) . . ?
C223 C218 P3' 125.1(13) . . ?
C219 C218 P3' 117.0(13) . . ?
C220 C219 C218 121(2) . . ?
C220 C219 H219 119.4 . . ?
C218 C219 H219 119.4 . . ?
C221 C220 C219 117(2) . . ?
C221 C220 H220 121.3 . . ?
C219 C220 H220 121.3 . . ?
C220 C221 C222 123(2) . . ?
C220 C221 H221 118.7 . . ?
C222 C221 H221 118.7 . . ?
C221 C222 C223 117.0(18) . . ?
C221 C222 H222 121.5 . . ?
C223 C222 H222 121.5 . . ?
C218 C223 C222 121.9(16) . . ?
C218 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?

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
C8 P1 C2 C7 -177.2(5) . . . . ?
Lu1 P1 C2 C7 -42.6(5) . . . . ?
C8 P1 C2 C3 5.2(5) . . . . ?
Lu1 P1 C2 C3 139.8(4) . . . . ?
C7 C2 C3 C4 2.5(8) . . . . ?
P1 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 -1.4(10) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C5 C6 C7 C2 1.0(11) . . . . ?
C3 C2 C7 C6 -2.3(9) . . . . ?
P1 C2 C7 C6 179.9(5) . . . . ?
C2 P1 C8 C9 -105.0(6) . . . . ?
Lu1 P1 C8 C9 118.4(5) . . . . ?
C2 P1 C8 C13 68.6(8) . . . . ?
Lu1 P1 C8 C13 -68.1(8) . . . . ?
C13 C8 C9 C10 3.9(12) . . . . ?
P1 C8 C9 C10 178.0(7) . . . . ?
C8 C9 C10 C11 -2.4(14) . . . . ?
C9 C10 C11 C12 0.5(14) . . . . ?
C10 C11 C12 C13 -0.4(16) . . . . ?
C9 C8 C13 C12 -3.7(14) . . . . ?
P1 C8 C13 C12 -177.4(8) . . . . ?
C11 C12 C13 C8 2.1(17) . . . . ?
C15 N1 C14 N2 -179.2(5) . . . . ?
Lu1 N1 C14 N2 -3.4(4) . . . . ?
C15 N1 C14 N3 -1.1(9) . . . . ?
Lu1 N1 C14 N3 174.8(4) . . . . ?
C15 N1 C14 Lu1 -175.8(6) . . . . ?
C41 N2 C14 N1 -153.9(5) . . . . ?
Lu1 N2 C14 N1 3.4(4) . . . . ?
C41 N2 C14 N3 27.9(8) . . . . ?
Lu1 N2 C14 N3 -174.8(4) . . . . ?
C41 N2 C14 Lu1 -157.3(6) . . . . ?
C27 N3 C14 N1 -1.0(8) . . . . ?
C34 N3 C14 N1 -163.1(5) . . . . ?
C27 N3 C14 N2 176.9(5) . . . . ?
C34 N3 C14 N2 14.8(7) . . . . ?
C14 N1 C15 C20 107.4(6) . . . . ?
Lu1 N1 C15 C20 -67.0(6) . . . . ?
C14 N1 C15 C16 -79.1(7) . . . . ?
Lu1 N1 C15 C16 106.5(5) . . . . ?
C20 C15 C16 C17 0.6(8) . . . . ?
N1 C15 C16 C17 -172.8(5) . . . . ?
C20 C15 C16 C21 -180.0(5) . . . . ?
N1 C15 C16 C21 6.6(7) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C21 C16 C17 C18 -179.3(7) . . . . ?
C16 C17 C18 C19 -0.5(13) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C18 C19 C20 C15 0.5(10) . . . . ?
C18 C19 C20 C24 -176.5(7) . . . . ?
C16 C15 C20 C19 -0.9(8) . . . . ?
N1 C15 C20 C19 172.5(5) . . . . ?
C16 C15 C20 C24 176.0(5) . . . . ?
N1 C15 C20 C24 -10.6(7) . . . . ?
C17 C16 C21 C22 95.0(6) . . . . ?
C15 C16 C21 C22 -84.4(6) . . . . ?
C17 C16 C21 C23 -30.2(7) . . . . ?
C15 C16 C21 C23 150.4(5) . . . . ?
C19 C20 C24 C26 79.1(7) . . . . ?
C15 C20 C24 C26 -97.8(6) . . . . ?
C19 C20 C24 C25 -45.1(7) . . . . ?
C15 C20 C24 C25 138.0(6) . . . . ?
C14 N3 C27 C28 141.7(5) . . . . ?
C34 N3 C27 C28 -54.7(6) . . . . ?
N3 C27 C28 C29 131.1(5) . . . . ?
N3 C27 C28 C33 -53.7(7) . . . . ?
C33 C28 C29 C30 -0.6(8) . . . . ?
C27 C28 C29 C30 174.9(5) . . . . ?
C28 C29 C30 C31 0.7(9) . . . . ?
C29 C30 C31 C32 -0.7(10) . . . . ?
C30 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 C28 -0.4(9) . . . . ?
C29 C28 C33 C32 0.4(8) . . . . ?
C27 C28 C33 C32 -175.0(5) . . . . ?
C14 N3 C34 C35 114.7(5) . . . . ?
C27 N3 C34 C35 -49.3(6) . . . . ?
N3 C34 C35 C40 -53.7(7) . . . . ?
N3 C34 C35 C36 125.9(5) . . . . ?
C40 C35 C36 C37 -0.3(9) . . . . ?
C34 C35 C36 C37 -179.9(5) . . . . ?
C35 C36 C37 C38 1.8(9) . . . . ?
C36 C37 C38 C39 -1.8(10) . . . . ?
C37 C38 C39 C40 0.3(10) . . . . ?
C38 C39 C40 C35 1.2(10) . . . . ?
C36 C35 C40 C39 -1.2(9) . . . . ?
C34 C35 C40 C39 178.4(6) . . . . ?
C14 N2 C41 C46 -122.2(5) . . . . ?
Lu1 N2 C41 C46 87.6(5) . . . . ?
C14 N2 C41 C42 66.3(7) . . . . ?
Lu1 N2 C41 C42 -84.0(5) . . . . ?
C46 C41 C42 C43 -3.4(7) . . . . ?
N2 C41 C42 C43 168.1(4) . . . . ?
C46 C41 C42 C47 175.9(4) . . . . ?
N2 C41 C42 C47 -12.5(7) . . . . ?
C41 C42 C43 C44 1.7(7) . . . . ?
C47 C42 C43 C44 -177.7(5) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C44 C45 C46 C41 0.5(7) . . . . ?
C44 C45 C46 C50 177.5(5) . . . . ?
C42 C41 C46 C45 2.3(7) . . . . ?
N2 C41 C46 C45 -169.3(4) . . . . ?
C42 C41 C46 C50 -174.5(5) . . . . ?
N2 C41 C46 C50 13.9(7) . . . . ?
C43 C42 C47 C48 59.9(6) . . . . ?
C41 C42 C47 C48 -119.4(5) . . . . ?
C43 C42 C47 C49 -63.9(6) . . . . ?
C41 C42 C47 C49 116.7(5) . . . . ?
C45 C46 C50 C51 60.1(7) . . . . ?
C41 C46 C50 C51 -123.0(6) . . . . ?
C45 C46 C50 C52 -62.4(6) . . . . ?
C41 C46 C50 C52 114.4(6) . . . . ?
C54 N4 C53 N5 -176.5(5) . . . . ?
Lu2 N4 C53 N5 -10.8(4) . . . . ?
C54 N4 C53 N6 2.6(8) . . . . ?
Lu2 N4 C53 N6 168.4(4) . . . . ?
C54 N4 C53 Lu2 -165.7(6) . . . . ?
C80 N5 C53 N4 -155.2(5) . . . . ?
Lu2 N5 C53 N4 10.9(4) . . . . ?
C80 N5 C53 N6 25.6(8) . . . . ?
Lu2 N5 C53 N6 -168.3(4) . . . . ?
C80 N5 C53 Lu2 -166.1(6) . . . . ?
C73' N6 C53 N4 22.6(18) . . . . ?
C66 N6 C53 N4 -153.7(5) . . . . ?
C73 N6 C53 N4 8.3(12) . . . . ?
C73' N6 C53 N5 -158.3(17) . . . . ?
C66 N6 C53 N5 25.3(7) . . . . ?
C73 N6 C53 N5 -172.6(11) . . . . ?
C53 N4 C54 C59 88.5(7) . . . . ?
Lu2 N4 C54 C59 -71.6(6) . . . . ?
C53 N4 C54 C55 -99.0(6) . . . . ?
Lu2 N4 C54 C55 100.9(5) . . . . ?
C59 C54 C55 C56 0.0(8) . . . . ?
N4 C54 C55 C56 -172.7(5) . . . . ?
C59 C54 C55 C60 -179.8(5) . . . . ?
N4 C54 C55 C60 7.5(7) . . . . ?
C54 C55 C56 C57 1.3(10) . . . . ?
C60 C55 C56 C57 -178.8(6) . . . . ?
C55 C56 C57 C58 -0.5(12) . . . . ?
C56 C57 C58 C59 -1.7(12) . . . . ?
C55 C54 C59 C58 -2.0(8) . . . . ?
N4 C54 C59 C58 170.3(5) . . . . ?
C55 C54 C59 C63 178.3(6) . . . . ?
N4 C54 C59 C63 -9.4(9) . . . . ?
C57 C58 C59 C54 2.9(11) . . . . ?
C57 C58 C59 C63 -177.4(7) . . . . ?
C56 C55 C60 C62 73.8(10) . . . . ?
C54 C55 C60 C62 -106.4(9) . . . . ?
C56 C55 C60 C61 -50.5(8) . . . . ?
C54 C55 C60 C61 129.3(6) . . . . ?
C54 C59 C63 C65 -117.2(7) . . . . ?
C58 C59 C63 C65 63.2(9) . . . . ?
C54 C59 C63 C64 119.3(7) . . . . ?
C58 C59 C63 C64 -60.4(9) . . . . ?
C53 N6 C66 C67 112.8(6) . . . . ?
C73' N6 C66 C67 -64.1(15) . . . . ?
C73 N6 C66 C67 -49.8(11) . . . . ?
N6 C66 C67 C72 -74.8(9) . . . . ?
N6 C66 C67 C68 108.8(6) . . . . ?
C72 C67 C68 C69 1.3(10) . . . . ?
C66 C67 C68 C69 177.7(6) . . . . ?
C67 C68 C69 C70 -1.3(11) . . . . ?
C68 C69 C70 C71 -0.3(13) . . . . ?
C69 C70 C71 C72 1.8(14) . . . . ?
C68 C67 C72 C71 0.4(12) . . . . ?
C66 C67 C72 C71 -176.1(8) . . . . ?
C70 C71 C72 C67 -1.9(14) . . . . ?
C53 N5 C80 C85 62.6(8) . . . . ?
Lu2 N5 C80 C85 -97.1(6) . . . . ?
C53 N5 C80 C81 -124.1(6) . . . . ?
Lu2 N5 C80 C81 76.3(8) . . . . ?
C85 C80 C81 C82 2.2(10) . . . . ?
N5 C80 C81 C82 -171.0(6) . . . . ?
C85 C80 C81 C86 -178.2(6) . . . . ?
N5 C80 C81 C86 8.6(9) . . . . ?
C80 C81 C82 C83 -1.6(12) . . . . ?
C86 C81 C82 C83 178.8(8) . . . . ?
C81 C82 C83 C84 -0.6(14) . . . . ?
C82 C83 C84 C85 2.2(13) . . . . ?
C81 C80 C85 C84 -0.7(10) . . . . ?
N5 C80 C85 C84 172.5(6) . . . . ?
C81 C80 C85 C89 -175.6(6) . . . . ?
N5 C80 C85 C89 -2.4(9) . . . . ?
C83 C84 C85 C80 -1.5(11) . . . . ?
C83 C84 C85 C89 173.5(7) . . . . ?
C82 C81 C86 C87 -57.0(10) . . . . ?
C80 C81 C86 C87 123.4(8) . . . . ?
C82 C81 C86 C88 66.0(9) . . . . ?
C80 C81 C86 C88 -113.6(8) . . . . ?
C80 C85 C89 C91 -156.4(7) . . . . ?
C84 C85 C89 C91 28.8(10) . . . . ?
C80 C85 C89 C90 78.5(8) . . . . ?
C84 C85 C89 C90 -96.3(8) . . . . ?
Lu1 O1 C92 C93 106.2(5) . . . . ?
Lu2 O1 C92 C93 -99.6(5) . . . . ?
O1 C92 C93 C94 178.4(5) . . . . ?
C92 C93 C94 C95 177.9(5) . . . . ?
C93 C94 C95 P2 173.4(4) . . . . ?
C96 P2 C95 C94 65.2(5) . . . . ?
C102 P2 C95 C94 168.7(5) . . . . ?
C102 P2 C96 C101 128.2(4) . . . . ?
C95 P2 C96 C101 -128.4(5) . . . . ?
C102 P2 C96 C97 -54.8(5) . . . . ?
C95 P2 C96 C97 48.6(5) . . . . ?
C101 C96 C97 C98 -0.3(8) . . . . ?
P2 C96 C97 C98 -177.3(4) . . . . ?
C96 C97 C98 C99 0.7(9) . . . . ?
C97 C98 C99 C100 -1.2(10) . . . . ?
C98 C99 C100 C101 1.2(10) . . . . ?
C97 C96 C101 C100 0.3(8) . . . . ?
P2 C96 C101 C100 177.5(5) . . . . ?
C99 C100 C101 C96 -0.8(9) . . . . ?
C96 P2 C102 C107 -37.9(6) . . . . ?
C95 P2 C102 C107 -140.0(6) . . . . ?
C96 P2 C102 C103 151.2(6) . . . . ?
C95 P2 C102 C103 49.2(6) . . . . ?
C107 C102 C103 C104 3.0(12) . . . . ?
P2 C102 C103 C104 174.2(7) . . . . ?
C102 C103 C104 C105 -0.4(14) . . . . ?
C103 C104 C105 C106 -1.9(14) . . . . ?
C104 C105 C106 C107 1.6(13) . . . . ?
C103 C102 C107 C106 -3.2(11) . . . . ?
P2 C102 C107 C106 -174.3(6) . . . . ?
C105 C106 C107 C102 1.0(12) . . . . ?
C53 N6 C73 C74 140.2(13) . . . . ?
C66 N6 C73 C74 -57(2) . . . . ?
N6 C73 C74 C75 136.7(15) . . . . ?
N6 C73 C74 C79 -48(2) . . . . ?
C79 C74 C75 C76 0.8(18) . . . . ?
C73 C74 C75 C76 176.1(14) . . . . ?
C74 C75 C76 C77 2(2) . . . . ?
C75 C76 C77 C78 -6(3) . . . . ?
C76 C77 C78 C79 6(3) . . . . ?
C75 C74 C79 C78 -1(2) . . . . ?
C73 C74 C79 C78 -175.7(17) . . . . ?
C77 C78 C79 C74 -3(3) . . . . ?
C53 N6 C73' C74' 131.8(18) . . . . ?
C66 N6 C73' C74' -52(3) . . . . ?
N6 C73' C74' C75' -22(4) . . . . ?
N6 C73' C74' C79' 158.6(19) . . . . ?
C79' C74' C75' C76' 0.0 . . . . ?
C73' C74' C75' C76' -180(2) . . . . ?
C74' C75' C76' C77' 0.0 . . . . ?
C75' C76' C77' C78' 0.0 . . . . ?
C76' C77' C78' C79' 0.0 . . . . ?
C77' C78' C79' C74' 0.0 . . . . ?
C75' C74' C79' C78' 0.0 . . . . ?
C73' C74' C79' C78' 180(2) . . . . ?
C208 O2 C108 C109 0(100) . . . . ?
Lu1 O2 C108 C109 -31.8(9) . . . . ?
Lu2 O2 C108 C109 136.0(7) . . . . ?
C208 O2 C108 C209 0(5) . . . . ?
Lu1 O2 C108 C209 138.7(18) . . . . ?
Lu2 O2 C108 C209 -53(2) . . . . ?
O2 C108 C109 C208 0(7) . . . . ?
C209 C108 C109 C208 0(100) . . . . ?
O2 C108 C109 C110 174.1(9) . . . . ?
C209 C108 C109 C110 -0.3(15) . . . . ?
C208 C109 C110 C211 68(2) . . . . ?
C108 C109 C110 C211 68(2) . . . . ?
C208 C109 C110 C210 0.0(19) . . . . ?
C108 C109 C110 C210 0.0(19) . . . . ?
C208 C109 C110 C111 53.1(19) . . . . ?
C108 C109 C110 C111 53.1(19) . . . . ?
C211 C110 C111 C210 169(8) . . . . ?
C109 C110 C111 C210 -89(2) . . . . ?
C211 C110 C111 P3 83(7) . . . . ?
C210 C110 C111 P3 -86(2) . . . . ?
C109 C110 C111 P3 -174.9(11) . . . . ?
C211 C110 C111 P3' 56(7) . . . . ?
C210 C110 C111 P3' -113(3) . . . . ?
C109 C110 C111 P3' 157.9(15) . . . . ?
P3' P3 C111 C210 168(2) . . . . ?
C212 P3 C111 C210 -112(2) . . . . ?
C118 P3 C111 C210 13(2) . . . . ?
C112 P3 C111 C210 -95(2) . . . . ?
C211 P3 C111 C210 -122(8) . . . . ?
P3' P3 C111 C110 -126.8(18) . . . . ?
C212 P3 C111 C110 -46.6(18) . . . . ?
C118 P3 C111 C110 78.4(16) . . . . ?
C112 P3 C111 C110 -29.8(19) . . . . ?
C211 P3 C111 C110 -57(7) . . . . ?
C212 P3 C111 P3' 80.3(10) . . . . ?
C118 P3 C111 P3' -154.8(9) . . . . ?
C112 P3 C111 P3' 97.0(10) . . . . ?
C211 P3 C111 P3' 70(7) . . . . ?
P3' P3 C112 C212 18(3) . . . . ?
C118 P3 C112 C212 -168(3) . . . . ?
C111 P3 C112 C212 -62(3) . . . . ?
C211 P3 C112 C212 -57(3) . . . . ?
P3' P3 C112 C217 102.8(19) . . . . ?
C212 P3 C112 C217 85(3) . . . . ?
C118 P3 C112 C217 -83.0(18) . . . . ?
C111 P3 C112 C217 23(2) . . . . ?
C211 P3 C112 C217 28.2(19) . . . . ?
P3' P3 C112 C117 159.2(13) . . . . ?
C212 P3 C112 C117 141(4) . . . . ?
C118 P3 C112 C117 -26.6(12) . . . . ?
C111 P3 C112 C117 79.6(14) . . . . ?
C211 P3 C112 C117 84.6(13) . . . . ?
P3' P3 C112 C113 -11.1(16) . . . . ?
C212 P3 C112 C113 -29(2) . . . . ?
C118 P3 C112 C113 163.0(12) . . . . ?
C111 P3 C112 C113 -90.8(15) . . . . ?
C211 P3 C112 C113 -85.8(15) . . . . ?
P3' P3 C112 C213 -37.1(15) . . . . ?
C212 P3 C112 C213 -55(3) . . . . ?
C118 P3 C112 C213 137.0(12) . . . . ?
C111 P3 C112 C213 -116.7(14) . . . . ?
C211 P3 C112 C213 -111.7(14) . . . . ?
C212 P3 C112 P3' -18(3) . . . . ?
C118 P3 C112 P3' 174.1(10) . . . . ?
C111 P3 C112 P3' -79.6(11) . . . . ?
C211 P3 C112 P3' -74.6(10) . . . . ?
C212 C112 C113 C213 -87(3) . . . . ?
C217 C112 C113 C213 177(3) . . . . ?
C117 C112 C113 C213 131(3) . . . . ?
P3 C112 C113 C213 -59(2) . . . . ?
P3' C112 C113 C213 -63(2) . . . . ?
C217 C112 C113 C212 -96(3) . . . . ?
C117 C112 C113 C212 -142(4) . . . . ?
C213 C112 C113 C212 87(3) . . . . ?
P3 C112 C113 C212 29(2) . . . . ?
P3' C112 C113 C212 24(3) . . . . ?
C212 C112 C113 C214 -165(3) . . . . ?
C217 C112 C113 C214 99(3) . . . . ?
C117 C112 C113 C214 53(2) . . . . ?
C213 C112 C113 C214 -77(2) . . . . ?
P3 C112 C113 C214 -136.1(18) . . . . ?
P3' C112 C113 C214 -140.5(18) . . . . ?
C212 C112 C113 C114 147(3) . . . . ?
C217 C112 C113 C114 51(2) . . . . ?
C117 C112 C113 C114 5(2) . . . . ?
C213 C112 C113 C114 -125(3) . . . . ?
P3 C112 C113 C114 176.0(12) . . . . ?
P3' C112 C113 C114 171.6(13) . . . . ?
C212 C112 C113 C217 96(3) . . . . ?
C117 C112 C113 C217 -46.3(17) . . . . ?
C213 C112 C113 C217 -177(3) . . . . ?
P3 C112 C113 C217 125(2) . . . . ?
P3' C112 C113 C217 120.2(19) . . . . ?
C212 C112 C113 C215 154(3) . . . . ?
C217 C112 C113 C215 58.3(19) . . . . ?
C117 C112 C113 C215 12.0(17) . . . . ?
C213 C112 C113 C215 -119(2) . . . . ?
P3 C112 C113 C215 -177.1(11) . . . . ?
P3' C112 C113 C215 178.5(9) . . . . ?
C213 C113 C114 C214 -11(3) . . . . ?
C212 C113 C114 C214 120(3) . . . . ?
C112 C113 C114 C214 96(3) . . . . ?
C217 C113 C114 C214 126(3) . . . . ?
C215 C113 C114 C214 80(3) . . . . ?
C213 C113 C114 C215 -91(4) . . . . ?
C212 C113 C114 C215 40(4) . . . . ?
C214 C113 C114 C215 -80(3) . . . . ?
C112 C113 C114 C215 16(3) . . . . ?
C217 C113 C114 C215 46(3) . . . . ?
C213 C113 C114 C115 -108(3) . . . . ?
C212 C113 C114 C115 23(4) . . . . ?
C214 C113 C114 C115 -97(3) . . . . ?
C112 C113 C114 C115 -1(3) . . . . ?
C217 C113 C114 C115 29(2) . . . . ?
C215 C113 C114 C115 -17(2) . . . . ?
C213 C113 C114 C216 -128(3) . . . . ?
C212 C113 C114 C216 2(3) . . . . ?
C214 C113 C114 C216 -117(3) . . . . ?
C112 C113 C114 C216 -21.1(18) . . . . ?
C217 C113 C114 C216 8.5(11) . . . . ?
C215 C113 C114 C216 -37(2) . . . . ?
C212 C113 C114 C213 130(5) . . . . ?
C214 C113 C114 C213 11(3) . . . . ?
C112 C113 C114 C213 107(4) . . . . ?
C217 C113 C114 C213 136(4) . . . . ?
C215 C113 C114 C213 91(4) . . . . ?
C214 C114 C115 C215 37(10) . . . . ?
C113 C114 C115 C215 107(9) . . . . ?
C216 C114 C115 C215 141(10) . . . . ?
C213 C114 C115 C215 85(9) . . . . ?
C214 C114 C115 C216 -105(3) . . . . ?
C215 C114 C115 C216 -141(10) . . . . ?
C113 C114 C115 C216 -34(3) . . . . ?
C213 C114 C115 C216 -56(3) . . . . ?
C214 C114 C115 C116 -71(3) . . . . ?
C215 C114 C115 C116 -108(10) . . . . ?
C113 C114 C115 C116 -1(3) . . . . ?
C216 C114 C115 C116 33.4(17) . . . . ?
C213 C114 C115 C116 -23(3) . . . . ?
C215 C114 C115 C214 -37(10) . . . . ?
C113 C114 C115 C214 70(2) . . . . ?
C216 C114 C115 C214 105(3) . . . . ?
C213 C114 C115 C214 48(2) . . . . ?
C215 C115 C116 C216 -92(8) . . . . ?
C114 C115 C116 C216 -53(3) . . . . ?
C214 C115 C116 C216 -82(3) . . . . ?
C215 C115 C116 C117 -41(8) . . . . ?
C216 C115 C116 C117 51(3) . . . . ?
C114 C115 C116 C117 -2(3) . . . . ?
C214 C115 C116 C117 -31(2) . . . . ?
C216 C115 C116 C215 92(8) . . . . ?
C114 C115 C116 C215 39(7) . . . . ?
C214 C115 C116 C215 10(6) . . . . ?
C215 C115 C116 C217 -66(8) . . . . ?
C216 C115 C116 C217 26(3) . . . . ?
C114 C115 C116 C217 -27(2) . . . . ?
C214 C115 C116 C217 -55.8(18) . . . . ?
C216 C116 C117 C217 -10(3) . . . . ?
C115 C116 C117 C217 -50(2) . . . . ?
C215 C116 C117 C217 -59(2) . . . . ?
C216 C116 C117 C112 46(3) . . . . ?
C115 C116 C117 C112 6(2) . . . . ?
C215 C116 C117 C112 -2.8(19) . . . . ?
C217 C116 C117 C112 56(2) . . . . ?
C115 C116 C117 C216 -40(2) . . . . ?
C215 C116 C117 C216 -49.3(19) . . . . ?
C217 C116 C117 C216 10(3) . . . . ?
C216 C116 C117 C212 34(3) . . . . ?
C115 C116 C117 C212 -6(2) . . . . ?
C215 C116 C117 C212 -15.3(19) . . . . ?
C217 C116 C117 C212 43.7(17) . . . . ?
C212 C112 C117 C217 -12(6) . . . . ?
C113 C112 C117 C217 72(3) . . . . ?
C213 C112 C117 C217 102(3) . . . . ?
P3 C112 C117 C217 -99(3) . . . . ?
P3' C112 C117 C217 -87(3) . . . . ?
C212 C112 C117 C116 -92(5) . . . . ?
C217 C112 C117 C116 -80(3) . . . . ?
C113 C112 C117 C116 -8(2) . . . . ?
C213 C112 C117 C116 22(3) . . . . ?
P3 C112 C117 C116 -179.3(11) . . . . ?
P3' C112 C117 C116 -166.5(13) . . . . ?
C212 C112 C117 C216 -65(5) . . . . ?
C217 C112 C117 C216 -53(3) . . . . ?
C113 C112 C117 C216 18.6(18) . . . . ?
C213 C112 C117 C216 48(2) . . . . ?
P3 C112 C117 C216 -152.6(14) . . . . ?
P3' C112 C117 C216 -139.8(18) . . . . ?
C217 C112 C117 C212 12(6) . . . . ?
C113 C112 C117 C212 84(5) . . . . ?
C213 C112 C117 C212 114(6) . . . . ?
P3 C112 C117 C212 -87(5) . . . . ?
P3' C112 C117 C212 -75(5) . . . . ?
P3' P3 C118 C119 -69(2) . . . . ?
C212 P3 C118 C119 120.1(10) . . . . ?
C112 P3 C118 C119 124.7(7) . . . . ?
C111 P3 C118 C119 11.8(10) . . . . ?
C211 P3 C118 C119 19.7(13) . . . . ?
P3' P3 C118 C123 106(2) . . . . ?
C212 P3 C118 C123 -65.2(11) . . . . ?
C112 P3 C118 C123 -60.6(7) . . . . ?
C111 P3 C118 C123 -173.5(9) . . . . ?
C211 P3 C118 C123 -165.6(12) . . . . ?
C123 C118 C119 C120 0.0 . . . . ?
P3 C118 C119 C120 174.6(8) . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C122 0.0 . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C118 0.0 . . . . ?
C119 C118 C123 C122 0.0 . . . . ?
P3 C118 C123 C122 -174.9(8) . . . . ?
C212 P3 P3' C218 -36(6) . . . . ?
C118 P3 P3' C218 152(5) . . . . ?
C112 P3 P3' C218 -42(6) . . . . ?
C111 P3 P3' C218 65(6) . . . . ?
C211 P3 P3' C218 55(6) . . . . ?
C118 P3 P3' C212 -172(2) . . . . ?
C112 P3 P3' C212 -5.8(10) . . . . ?
C111 P3 P3' C212 101.7(11) . . . . ?
C211 P3 P3' C212 91.2(13) . . . . ?
C212 P3 P3' C111 -101.7(11) . . . . ?
C118 P3 P3' C111 86(2) . . . . ?
C112 P3 P3' C111 -107.5(9) . . . . ?
C211 P3 P3' C111 -10.5(16) . . . . ?
C212 P3 P3' C211 -91.2(13) . . . . ?
C118 P3 P3' C211 97(2) . . . . ?
C112 P3 P3' C211 -97.0(12) . . . . ?
C111 P3 P3' C211 10.5(16) . . . . ?
C212 P3 P3' C112 5.8(10) . . . . ?
C118 P3 P3' C112 -166(2) . . . . ?
C111 P3 P3' C112 107.5(9) . . . . ?
C211 P3 P3' C112 97.0(12) . . . . ?
C210 C111 P3' P3 -14(3) . . . . ?
C110 C111 P3' P3 68(2) . . . . ?
C210 C111 P3' C218 177(3) . . . . ?
C110 C111 P3' C218 -101(2) . . . . ?
P3 C111 P3' C218 -168.7(11) . . . . ?
C210 C111 P3' C212 -80(3) . . . . ?
C110 C111 P3' C212 2(2) . . . . ?
P3 C111 P3' C212 -66.0(10) . . . . ?
C210 C111 P3' C211 -126(9) . . . . ?
C110 C111 P3' C211 -44(7) . . . . ?
P3 C111 P3' C211 -112(8) . . . . ?
C210 C111 P3' C112 -67(3) . . . . ?
C110 C111 P3' C112 15(2) . . . . ?
P3 C111 P3' C112 -52.9(7) . . . . ?
C108 C109 C208 O2 0(100) . . . . ?
C110 C109 C208 O2 174.1(9) . . . . ?
C108 C109 C208 C209 0(12) . . . . ?
C110 C109 C208 C209 -0.3(15) . . . . ?
C108 O2 C208 C109 0(100) . . . . ?
Lu1 O2 C208 C109 -31.8(9) . . . . ?
Lu2 O2 C208 C109 136.0(7) . . . . ?
C108 O2 C208 C209 0(5) . . . . ?
Lu1 O2 C208 C209 138.7(18) . . . . ?
Lu2 O2 C208 C209 -53(2) . . . . ?
C109 C208 C209 C108 0(100) . . . . ?
O2 C208 C209 C108 0(86) . . . . ?
C109 C208 C209 C210 0(2) . . . . ?
O2 C208 C209 C210 -171.5(16) . . . . ?
C109 C108 C209 C208 0(100) . . . . ?
O2 C108 C209 C208 0(86) . . . . ?
C109 C108 C209 C210 0(2) . . . . ?
O2 C108 C209 C210 -171.5(16) . . . . ?
C110 C111 C210 C209 85(2) . . . . ?
P3 C111 C210 C209 -161(2) . . . . ?
P3' C111 C210 C209 -155.2(19) . . . . ?
C110 C111 C210 C211 -11(7) . . . . ?
P3 C111 C210 C211 103(8) . . . . ?
P3' C111 C210 C211 109(8) . . . . ?
P3 C111 C210 C110 114.0(13) . . . . ?
P3' C111 C210 C110 120(2) . . . . ?
C208 C209 C210 C111 -66(4) . . . . ?
C108 C209 C210 C111 -66(4) . . . . ?
C208 C209 C210 C211 -53(4) . . . . ?
C108 C209 C210 C211 -53(4) . . . . ?
C208 C209 C210 C110 0(3) . . . . ?
C108 C209 C210 C110 0(3) . . . . ?
C211 C110 C210 C111 -3(2) . . . . ?
C109 C110 C210 C111 112.5(16) . . . . ?
C211 C110 C210 C209 -115(2) . . . . ?
C111 C110 C210 C209 -112(2) . . . . ?
C109 C110 C210 C209 0(2) . . . . ?
C111 C110 C210 C211 3(2) . . . . ?
C109 C110 C210 C211 115.3(19) . . . . ?
C111 C110 C211 C210 -10(7) . . . . ?
C109 C110 C211 C210 -95(2) . . . . ?
C210 C110 C211 P3' -89(3) . . . . ?
C111 C110 C211 P3' -99(8) . . . . ?
C109 C110 C211 P3' 176(2) . . . . ?
C210 C110 C211 P3 -69(2) . . . . ?
C111 C110 C211 P3 -79(7) . . . . ?
C109 C110 C211 P3 -164.4(13) . . . . ?
C111 C210 C211 C110 168(8) . . . . ?
C209 C210 C211 C110 78(2) . . . . ?
C111 C210 C211 P3' -56(7) . . . . ?
C209 C210 C211 P3' -146(2) . . . . ?
C110 C210 C211 P3' 136(2) . . . . ?
C111 C210 C211 P3 -68(7) . . . . ?
C209 C210 C211 P3 -158(2) . . . . ?
C110 C210 C211 P3 124.3(19) . . . . ?
P3 P3' C211 C110 43(3) . . . . ?
C218 P3' C211 C110 -127(3) . . . . ?
C212 P3' C211 C110 -25(3) . . . . ?
C111 P3' C211 C110 110(9) . . . . ?
C112 P3' C211 C110 -12(3) . . . . ?
P3 P3' C211 C210 -28(2) . . . . ?
C218 P3' C211 C210 162(2) . . . . ?
C212 P3' C211 C210 -97(2) . . . . ?
C111 P3' C211 C210 38(6) . . . . ?
C112 P3' C211 C210 -84(2) . . . . ?
C218 P3' C211 P3 -169.9(11) . . . . ?
C212 P3' C211 P3 -68.3(10) . . . . ?
C111 P3' C211 P3 66(8) . . . . ?
C112 P3' C211 P3 -55.5(8) . . . . ?
C217 C112 C212 C113 91(2) . . . . ?
C117 C112 C212 C113 100(5) . . . . ?
C213 C112 C212 C113 -32.1(10) . . . . ?
P3 C112 C212 C113 -153.7(18) . . . . ?
P3' C112 C212 C113 -143(3) . . . . ?
C117 C112 C212 C217 9(4) . . . . ?
C113 C112 C212 C217 -91(2) . . . . ?
C213 C112 C212 C217 -123(2) . . . . ?
P3 C112 C212 C217 116(2) . . . . ?
P3' C112 C212 C217 126(3) . . . . ?
C217 C112 C212 C213 123(2) . . . . ?
C117 C112 C212 C213 132(5) . . . . ?
C113 C112 C212 C213 32.1(10) . . . . ?
P3 C112 C212 C213 -121.7(16) . . . . ?
P3' C112 C212 C213 -111(3) . . . . ?
C217 C112 C212 P3 -116(2) . . . . ?
C117 C112 C212 P3 -106(5) . . . . ?
C113 C112 C212 P3 153.7(18) . . . . ?
C213 C112 C212 P3 121.7(16) . . . . ?
P3' C112 C212 P3 10.4(17) . . . . ?
C217 C112 C212 P3' -126(3) . . . . ?
C117 C112 C212 P3' -117(4) . . . . ?
C113 C112 C212 P3' 143(3) . . . . ?
C213 C112 C212 P3' 111(3) . . . . ?
P3 C112 C212 P3' -10.4(17) . . . . ?
C217 C112 C212 C117 -9(4) . . . . ?
C113 C112 C212 C117 -100(5) . . . . ?
C213 C112 C212 C117 -132(5) . . . . ?
P3 C112 C212 C117 106(5) . . . . ?
P3' C112 C212 C117 117(4) . . . . ?
C213 C113 C212 C112 90(3) . . . . ?
C214 C113 C212 C112 23(4) . . . . ?
C114 C113 C212 C112 -49(4) . . . . ?
C217 C113 C212 C112 -57(3) . . . . ?
C215 C113 C212 C112 -31(3) . . . . ?
C213 C113 C212 C217 148(2) . . . . ?
C214 C113 C212 C217 80(3) . . . . ?
C114 C113 C212 C217 8(3) . . . . ?
C112 C113 C212 C217 57(3) . . . . ?
C215 C113 C212 C217 26.9(15) . . . . ?
C214 C113 C212 C213 -67(3) . . . . ?
C114 C113 C212 C213 -140(4) . . . . ?
C112 C113 C212 C213 -90(3) . . . . ?
C217 C113 C212 C213 -148(2) . . . . ?
C215 C113 C212 C213 -121(3) . . . . ?
C213 C113 C212 P3 -12(6) . . . . ?
C214 C113 C212 P3 -79(6) . . . . ?
C114 C113 C212 P3 -151(3) . . . . ?
C112 C113 C212 P3 -102(5) . . . . ?
C217 C113 C212 P3 -160(4) . . . . ?
C215 C113 C212 P3 -133(4) . . . . ?
C213 C113 C212 P3' -48(4) . . . . ?
C214 C113 C212 P3' -115(4) . . . . ?
C114 C113 C212 P3' 172.9(19) . . . . ?
C112 C113 C212 P3' -138(4) . . . . ?
C217 C113 C212 P3' 165(2) . . . . ?
C215 C113 C212 P3' -168.4(19) . . . . ?
C213 C113 C212 C117 114(2) . . . . ?
C214 C113 C212 C117 46(3) . . . . ?
C114 C113 C212 C117 -26(3) . . . . ?
C112 C113 C212 C117 24(2) . . . . ?
C217 C113 C212 C117 -33.9(10) . . . . ?
C215 C113 C212 C117 -6.9(16) . . . . ?
P3' P3 C212 C112 -162(3) . . . . ?
C118 P3 C212 C112 14(3) . . . . ?
C111 P3 C212 C112 123(3) . . . . ?
C211 P3 C212 C112 125(3) . . . . ?
P3' P3 C212 C113 -62(4) . . . . ?
C118 P3 C212 C113 114(4) . . . . ?
C112 P3 C212 C113 100(5) . . . . ?
C111 P3 C212 C113 -137(4) . . . . ?
C211 P3 C212 C113 -135(4) . . . . ?
P3' P3 C212 C217 140.5(17) . . . . ?
C118 P3 C212 C217 -43.4(17) . . . . ?
C112 P3 C212 C217 -57(3) . . . . ?
C111 P3 C212 C217 65.3(16) . . . . ?
C211 P3 C212 C217 67.3(16) . . . . ?
P3' P3 C212 C213 -69.6(17) . . . . ?
C118 P3 C212 C213 106.5(15) . . . . ?
C112 P3 C212 C213 93(3) . . . . ?
C111 P3 C212 C213 -144.8(16) . . . . ?
C211 P3 C212 C213 -142.8(17) . . . . ?
C118 P3 C212 P3' 176.1(11) . . . . ?
C112 P3 C212 P3' 162(3) . . . . ?
C111 P3 C212 P3' -75.2(11) . . . . ?
C211 P3 C212 P3' -73.2(10) . . . . ?
P3' P3 C212 C117 174.3(12) . . . . ?
C118 P3 C212 C117 -9.6(14) . . . . ?
C112 P3 C212 C117 -24(2) . . . . ?
C111 P3 C212 C117 99.1(11) . . . . ?
C211 P3 C212 C117 101.1(12) . . . . ?
P3 P3' C212 C112 22(4) . . . . ?
C218 P3' C212 C112 -166(4) . . . . ?
C111 P3' C212 C112 95(4) . . . . ?
C211 P3' C212 C112 103(4) . . . . ?
P3 P3' C212 C113 147(2) . . . . ?
C218 P3' C212 C113 -40(2) . . . . ?
C111 P3' C212 C113 -140(2) . . . . ?
C211 P3' C212 C113 -132(2) . . . . ?
C112 P3' C212 C113 125(5) . . . . ?
P3 P3' C212 C217 -54.9(19) . . . . ?
C218 P3' C212 C217 117.6(17) . . . . ?
C111 P3' C212 C217 18(2) . . . . ?
C211 P3' C212 C217 26(2) . . . . ?
C112 P3' C212 C217 -77(4) . . . . ?
P3 P3' C212 C213 122.7(14) . . . . ?
C218 P3' C212 C213 -64.7(12) . . . . ?
C111 P3' C212 C213 -164.1(13) . . . . ?
C211 P3' C212 C213 -156.1(14) . . . . ?
C112 P3' C212 C213 101(4) . . . . ?
C218 P3' C212 P3 172.6(12) . . . . ?
C111 P3' C212 P3 73.1(10) . . . . ?
C211 P3' C212 P3 81.1(11) . . . . ?
C112 P3' C212 P3 -22(4) . . . . ?
P3 P3' C212 C117 -7.5(16) . . . . ?
C218 P3' C212 C117 165.1(15) . . . . ?
C111 P3' C212 C117 65.6(18) . . . . ?
C211 P3' C212 C117 73.6(18) . . . . ?
C112 P3' C212 C117 -29(3) . . . . ?
C217 C117 C212 C112 166(6) . . . . ?
C116 C117 C212 C112 95(5) . . . . ?
C216 C117 C212 C112 115(5) . . . . ?
C217 C117 C212 C113 86(3) . . . . ?
C116 C117 C212 C113 15.1(18) . . . . ?
C112 C117 C212 C113 -80(5) . . . . ?
C216 C117 C212 C113 35.2(16) . . . . ?
C116 C117 C212 C217 -71(3) . . . . ?
C112 C117 C212 C217 -166(6) . . . . ?
C216 C117 C212 C217 -51(3) . . . . ?
C217 C117 C212 C213 116(3) . . . . ?
C116 C117 C212 C213 45.1(17) . . . . ?
C112 C117 C212 C213 -50(5) . . . . ?
C216 C117 C212 C213 65.3(16) . . . . ?
C217 C117 C212 P3 -116(3) . . . . ?
C116 C117 C212 P3 173.1(12) . . . . ?
C112 C117 C212 P3 78(5) . . . . ?
C216 C117 C212 P3 -166.8(14) . . . . ?
C217 C117 C212 P3' -112(3) . . . . ?
C116 C117 C212 P3' 176.8(15) . . . . ?
C112 C117 C212 P3' 82(5) . . . . ?
C216 C117 C212 P3' -163.1(19) . . . . ?
C214 C113 C213 C212 146.0(18) . . . . ?
C114 C113 C213 C212 153(3) . . . . ?
C112 C113 C213 C212 26.0(11) . . . . ?
C217 C113 C213 C212 28.4(19) . . . . ?
C215 C113 C213 C212 124(3) . . . . ?
C212 C113 C213 C214 -146.0(18) . . . . ?
C114 C113 C213 C214 7(2) . . . . ?
C112 C113 C213 C214 -120.0(15) . . . . ?
C217 C113 C213 C214 -118(3) . . . . ?
C215 C113 C213 C214 -21.8(16) . . . . ?
C212 C113 C213 C112 -26.0(11) . . . . ?
C214 C113 C213 C112 120.0(15) . . . . ?
C114 C113 C213 C112 127(3) . . . . ?
C217 C113 C213 C112 2(2) . . . . ?
C215 C113 C213 C112 98(2) . . . . ?
C212 C113 C213 C114 -153(3) . . . . ?
C214 C113 C213 C114 -7(2) . . . . ?
C112 C113 C213 C114 -127(3) . . . . ?
C217 C113 C213 C114 -125(4) . . . . ?
C215 C113 C213 C114 -28.9(17) . . . . ?
C112 C212 C213 C113 -89(3) . . . . ?
C217 C212 C213 C113 -37(2) . . . . ?
P3 C212 C213 C113 174(3) . . . . ?
P3' C212 C213 C113 145(3) . . . . ?
C117 C212 C213 C113 -71(2) . . . . ?
C112 C212 C213 C214 -52(2) . . . . ?
C113 C212 C213 C214 37(2) . . . . ?
C217 C212 C213 C214 0.0(6) . . . . ?
P3 C212 C213 C214 -149.7(17) . . . . ?
P3' C212 C213 C214 -178.1(15) . . . . ?
C117 C212 C213 C214 -34.0(9) . . . . ?
C113 C212 C213 C112 89(3) . . . . ?
C217 C212 C213 C112 52(2) . . . . ?
P3 C212 C213 C112 -98(3) . . . . ?
P3' C212 C213 C112 -126(3) . . . . ?
C117 C212 C213 C112 18(2) . . . . ?
C112 C212 C213 C114 -72(3) . . . . ?
C113 C212 C213 C114 16(2) . . . . ?
C217 C212 C213 C114 -20.1(12) . . . . ?
P3 C212 C213 C114 -169.8(16) . . . . ?
P3' C212 C213 C114 161.7(15) . . . . ?
C117 C212 C213 C114 -54.1(12) . . . . ?
C212 C112 C213 C113 80(3) . . . . ?
C217 C112 C213 C113 -4(3) . . . . ?
C117 C112 C213 C113 -66(3) . . . . ?
P3 C112 C213 C113 133(2) . . . . ?
P3' C112 C213 C113 119(2) . . . . ?
C217 C112 C213 C212 -84(4) . . . . ?
C117 C112 C213 C212 -146(4) . . . . ?
C113 C112 C213 C212 -80(3) . . . . ?
P3 C112 C213 C212 53(2) . . . . ?
P3' C112 C213 C212 39(2) . . . . ?
C212 C112 C213 C214 135(2) . . . . ?
C217 C112 C213 C214 51(3) . . . . ?
C117 C112 C213 C214 -11(2) . . . . ?
C113 C112 C213 C214 55(2) . . . . ?
P3 C112 C213 C214 -172.1(10) . . . . ?
P3' C112 C213 C214 174.2(11) . . . . ?
C212 C112 C213 C114 110(3) . . . . ?
C217 C112 C213 C114 26(2) . . . . ?
C117 C112 C213 C114 -37(2) . . . . ?
C113 C112 C213 C114 29.6(18) . . . . ?
P3 C112 C213 C114 162.2(9) . . . . ?
P3' C112 C213 C114 148.6(10) . . . . ?
C214 C114 C213 C113 166(4) . . . . ?
C215 C114 C213 C113 100(4) . . . . ?
C115 C114 C213 C113 83(4) . . . . ?
C216 C114 C213 C113 52(3) . . . . ?
C214 C114 C213 C212 142(3) . . . . ?
C215 C114 C213 C212 76(3) . . . . ?
C113 C114 C213 C212 -24(3) . . . . ?
C115 C114 C213 C212 58.4(19) . . . . ?
C216 C114 C213 C212 27.8(14) . . . . ?
C215 C114 C213 C214 -66(3) . . . . ?
C113 C114 C213 C214 -166(4) . . . . ?
C115 C114 C213 C214 -84(3) . . . . ?
C216 C114 C213 C214 -114(3) . . . . ?
C214 C114 C213 C112 120(3) . . . . ?
C215 C114 C213 C112 53(3) . . . . ?
C113 C114 C213 C112 -47(3) . . . . ?
C115 C114 C213 C112 36(2) . . . . ?
C216 C114 C213 C112 5.4(15) . . . . ?
C215 C114 C214 C113 121(3) . . . . ?
C115 C114 C214 C113 111.4(19) . . . . ?
C216 C114 C214 C113 72(2) . . . . ?
C213 C114 C214 C113 -5.1(17) . . . . ?
C215 C114 C214 C213 126(3) . . . . ?
C113 C114 C214 C213 5.1(17) . . . . ?
C115 C114 C214 C213 116.5(19) . . . . ?
C216 C114 C214 C213 77(3) . . . . ?
C113 C114 C214 C215 -121(3) . . . . ?
C115 C114 C214 C215 -9(3) . . . . ?
C216 C114 C214 C215 -48(2) . . . . ?
C213 C114 C214 C215 -126(3) . . . . ?
C215 C114 C214 C115 9(3) . . . . ?
C113 C114 C214 C115 -111.4(19) . . . . ?
C216 C114 C214 C115 -39(2) . . . . ?
C213 C114 C214 C115 -116.5(19) . . . . ?
C213 C113 C214 C114 171(3) . . . . ?
C212 C113 C214 C114 -121(3) . . . . ?
C112 C113 C214 C114 -110(2) . . . . ?
C217 C113 C214 C114 -66(2) . . . . ?
C215 C113 C214 C114 -38(2) . . . . ?
C212 C113 C214 C213 68(3) . . . . ?
C114 C113 C214 C213 -171(3) . . . . ?
C112 C113 C214 C213 79(3) . . . . ?
C217 C113 C214 C213 124(3) . . . . ?
C215 C113 C214 C213 151(2) . . . . ?
C213 C113 C214 C215 -151(2) . . . . ?
C212 C113 C214 C215 -83(3) . . . . ?
C114 C113 C214 C215 38(2) . . . . ?
C112 C113 C214 C215 -72.2(16) . . . . ?
C217 C113 C214 C215 -27.9(16) . . . . ?
C213 C113 C214 C115 -148(2) . . . . ?
C212 C113 C214 C115 -80(3) . . . . ?
C114 C113 C214 C115 41.4(19) . . . . ?
C112 C113 C214 C115 -68.6(19) . . . . ?
C217 C113 C214 C115 -24.3(19) . . . . ?
C215 C113 C214 C115 3.6(15) . . . . ?
C113 C213 C214 C114 -9(3) . . . . ?
C212 C213 C214 C114 -45(3) . . . . ?
C112 C213 C214 C114 -64(3) . . . . ?
C212 C213 C214 C113 -36(2) . . . . ?
C112 C213 C214 C113 -55(2) . . . . ?
C114 C213 C214 C113 9(3) . . . . ?
C113 C213 C214 C215 35(2) . . . . ?
C212 C213 C214 C215 -0.2(6) . . . . ?
C112 C213 C214 C215 -19.3(13) . . . . ?
C114 C213 C214 C215 45(3) . . . . ?
C113 C213 C214 C115 37(3) . . . . ?
C212 C213 C214 C115 1.8(16) . . . . ?
C112 C213 C214 C115 -17(2) . . . . ?
C114 C213 C214 C115 47(2) . . . . ?
C215 C115 C214 C114 -83(14) . . . . ?
C216 C115 C214 C114 79(3) . . . . ?
C116 C115 C214 C114 122(3) . . . . ?
C215 C115 C214 C113 -147(13) . . . . ?
C216 C115 C214 C113 15(3) . . . . ?
C116 C115 C214 C113 59(2) . . . . ?
C114 C115 C214 C113 -63(2) . . . . ?
C215 C115 C214 C213 -166(13) . . . . ?
C216 C115 C214 C213 -4(3) . . . . ?
C116 C115 C214 C213 40(3) . . . . ?
C114 C115 C214 C213 -82(3) . . . . ?
C216 C115 C214 C215 162(16) . . . . ?
C116 C115 C214 C215 -154(15) . . . . ?
C114 C115 C214 C215 83(14) . . . . ?
C216 C115 C215 C114 45(11) . . . . ?
C116 C115 C215 C114 95(9) . . . . ?
C214 C115 C215 C114 65(13) . . . . ?
C216 C115 C215 C214 -20(17) . . . . ?
C116 C115 C215 C214 31(18) . . . . ?
C114 C115 C215 C214 -65(13) . . . . ?
C116 C115 C215 C216 51(4) . . . . ?
C114 C115 C215 C216 -45(11) . . . . ?
C214 C115 C215 C216 20(17) . . . . ?
C216 C115 C215 C116 -51(4) . . . . ?
C114 C115 C215 C116 -95(9) . . . . ?
C214 C115 C215 C116 -31(18) . . . . ?
C216 C115 C215 C113 3(8) . . . . ?
C116 C115 C215 C113 54(8) . . . . ?
C114 C115 C215 C113 -41(6) . . . . ?
C214 C115 C215 C113 23(10) . . . . ?
C214 C114 C215 C115 -145(9) . . . . ?
C113 C114 C215 C115 -81(9) . . . . ?
C216 C114 C215 C115 -30(8) . . . . ?
C213 C114 C215 C115 -104(9) . . . . ?
C113 C114 C215 C214 64(2) . . . . ?
C115 C114 C215 C214 145(9) . . . . ?
C216 C114 C215 C214 115(3) . . . . ?
C213 C114 C215 C214 41.4(19) . . . . ?
C214 C114 C215 C216 -115(3) . . . . ?
C113 C114 C215 C216 -52(3) . . . . ?
C115 C114 C215 C216 30(8) . . . . ?
C213 C114 C215 C216 -74(2) . . . . ?
C214 C114 C215 C116 -95(3) . . . . ?
C113 C114 C215 C116 -31(4) . . . . ?
C115 C114 C215 C116 50(8) . . . . ?
C216 C114 C215 C116 20(2) . . . . ?
C213 C114 C215 C116 -54(3) . . . . ?
C214 C114 C215 C113 -64(2) . . . . ?
C115 C114 C215 C113 81(9) . . . . ?
C216 C114 C215 C113 52(3) . . . . ?
C213 C114 C215 C113 -22.4(12) . . . . ?
C114 C214 C215 C115 90(14) . . . . ?
C113 C214 C215 C115 34(13) . . . . ?
C213 C214 C215 C115 16(13) . . . . ?
C113 C214 C215 C114 -57(2) . . . . ?
C213 C214 C215 C114 -75(3) . . . . ?
C115 C214 C215 C114 -90(14) . . . . ?
C114 C214 C215 C216 75(3) . . . . ?
C113 C214 C215 C216 18.6(15) . . . . ?
C213 C214 C215 C216 0.5(12) . . . . ?
C115 C214 C215 C216 -15(13) . . . . ?
C114 C214 C215 C116 112(3) . . . . ?
C113 C214 C215 C116 55(2) . . . . ?
C213 C214 C215 C116 37.0(19) . . . . ?
C115 C214 C215 C116 22(13) . . . . ?
C114 C214 C215 C113 57(2) . . . . ?
C213 C214 C215 C113 -18.0(11) . . . . ?
C115 C214 C215 C113 -34(13) . . . . ?
C216 C116 C215 C115 79(8) . . . . ?
C117 C116 C215 C115 143(8) . . . . ?
C217 C116 C215 C115 114(8) . . . . ?
C216 C116 C215 C114 -38(4) . . . . ?
C115 C116 C215 C114 -117(9) . . . . ?
C117 C116 C215 C114 26(3) . . . . ?
C217 C116 C215 C114 -3(3) . . . . ?
C216 C116 C215 C214 -87(4) . . . . ?
C115 C116 C215 C214 -166(9) . . . . ?
C117 C116 C215 C214 -23(2) . . . . ?
C217 C116 C215 C214 -52(2) . . . . ?
C115 C116 C215 C216 -79(8) . . . . ?
C117 C116 C215 C216 64(3) . . . . ?
C217 C116 C215 C216 36(3) . . . . ?
C216 C116 C215 C113 -56(3) . . . . ?
C115 C116 C215 C113 -135(8) . . . . ?
C117 C116 C215 C113 8.1(15) . . . . ?
C217 C116 C215 C113 -20.5(12) . . . . ?
C117 C116 C216 C115 -135(2) . . . . ?
C215 C116 C216 C115 -17(2) . . . . ?
C217 C116 C216 C115 -142(4) . . . . ?
C115 C116 C216 C215 17(2) . . . . ?
C117 C116 C216 C215 -118(2) . . . . ?
C217 C116 C216 C215 -126(4) . . . . ?
C115 C116 C216 C217 142(4) . . . . ?
C117 C116 C216 C217 8(2) . . . . ?
C215 C116 C216 C217 126(4) . . . . ?
C115 C116 C216 C117 135(2) . . . . ?
C215 C116 C216 C117 118(2) . . . . ?
C217 C116 C216 C117 -8(2) . . . . ?
C115 C116 C216 C114 35.2(19) . . . . ?
C117 C116 C216 C114 -100(3) . . . . ?
C215 C116 C216 C114 18(2) . . . . ?
C217 C116 C216 C114 -107(4) . . . . ?
C215 C115 C216 C116 117(7) . . . . ?
C114 C115 C216 C116 138(3) . . . . ?
C214 C115 C216 C116 110(3) . . . . ?
C116 C115 C216 C215 -117(7) . . . . ?
C114 C115 C216 C215 22(6) . . . . ?
C214 C115 C216 C215 -6(5) . . . . ?
C215 C115 C216 C217 11(10) . . . . ?
C116 C115 C216 C217 -105(5) . . . . ?
C114 C115 C216 C217 33(5) . . . . ?
C214 C115 C216 C217 5(5) . . . . ?
C215 C115 C216 C117 67(8) . . . . ?
C116 C115 C216 C117 -49(2) . . . . ?
C114 C115 C216 C117 89(3) . . . . ?
C214 C115 C216 C117 61(4) . . . . ?
C215 C115 C216 C114 -22(6) . . . . ?
C116 C115 C216 C114 -138(3) . . . . ?
C214 C115 C216 C114 -28.0(12) . . . . ?
C115 C215 C216 C116 -62(7) . . . . ?
C114 C215 C216 C116 149(3) . . . . ?
C214 C215 C216 C116 109(3) . . . . ?
C113 C215 C216 C116 121(3) . . . . ?
C114 C215 C216 C115 -149(8) . . . . ?
C214 C215 C216 C115 171(8) . . . . ?
C116 C215 C216 C115 62(7) . . . . ?
C113 C215 C216 C115 -177(7) . . . . ?
C115 C215 C216 C217 -172(7) . . . . ?
C114 C215 C216 C217 40(2) . . . . ?
C214 C215 C216 C217 -0.7(17) . . . . ?
C116 C215 C216 C217 -110(3) . . . . ?
C113 C215 C216 C217 11.3(13) . . . . ?
C115 C215 C216 C117 -122(8) . . . . ?
C114 C215 C216 C117 89(3) . . . . ?
C214 C215 C216 C117 49(2) . . . . ?
C116 C215 C216 C117 -60.1(18) . . . . ?
C113 C215 C216 C117 61(2) . . . . ?
C115 C215 C216 C114 149(8) . . . . ?
C214 C215 C216 C114 -40.3(18) . . . . ?
C116 C215 C216 C114 -149(3) . . . . ?
C113 C215 C216 C114 -28.3(17) . . . . ?
C217 C117 C216 C116 169(3) . . . . ?
C112 C117 C216 C116 -143(2) . . . . ?
C212 C117 C216 C116 -152(2) . . . . ?
C217 C117 C216 C115 -133(4) . . . . ?
C116 C117 C216 C115 58(3) . . . . ?
C112 C117 C216 C115 -85(4) . . . . ?
C212 C117 C216 C115 -95(3) . . . . ?
C217 C117 C216 C215 -114(3) . . . . ?
C116 C117 C216 C215 77(2) . . . . ?
C112 C117 C216 C215 -66(2) . . . . ?
C212 C117 C216 C215 -76(2) . . . . ?
C116 C117 C216 C217 -169(3) . . . . ?
C112 C117 C216 C217 47(2) . . . . ?
C212 C117 C216 C217 38.1(17) . . . . ?
C217 C117 C216 C114 -78(3) . . . . ?
C116 C117 C216 C114 112(3) . . . . ?
C112 C117 C216 C114 -31(2) . . . . ?
C212 C117 C216 C114 -40.1(19) . . . . ?
C214 C114 C216 C116 40(4) . . . . ?
C215 C114 C216 C116 -36(4) . . . . ?
C113 C114 C216 C116 101(4) . . . . ?
C115 C114 C216 C116 -48(3) . . . . ?
C213 C114 C216 C116 85(4) . . . . ?
C214 C114 C216 C115 89(3) . . . . ?
C215 C114 C216 C115 13(3) . . . . ?
C113 C114 C216 C115 149(3) . . . . ?
C213 C114 C216 C115 134(3) . . . . ?
C214 C114 C216 C215 76(3) . . . . ?
C113 C114 C216 C215 137(3) . . . . ?
C115 C114 C216 C215 -13(4) . . . . ?
C213 C114 C216 C215 121(2) . . . . ?
C214 C114 C216 C217 -72(3) . . . . ?
C215 C114 C216 C217 -148(2) . . . . ?
C113 C114 C216 C217 -11.3(15) . . . . ?
C115 C114 C216 C217 -161(3) . . . . ?
C213 C114 C216 C217 -26.8(15) . . . . ?
C214 C114 C216 C117 -29(3) . . . . ?
C215 C114 C216 C117 -105(3) . . . . ?
C113 C114 C216 C117 31(2) . . . . ?
C115 C114 C216 C117 -118(3) . . . . ?
C213 C114 C216 C117 16(2) . . . . ?
C116 C117 C217 C112 124.1(15) . . . . ?
C216 C117 C217 C112 118(2) . . . . ?
C212 C117 C217 C112 -3.0(14) . . . . ?
C116 C117 C217 C212 127.1(19) . . . . ?
C112 C117 C217 C212 3.0(14) . . . . ?
C216 C117 C217 C212 121(3) . . . . ?
C116 C117 C217 C216 7(2) . . . . ?
C112 C117 C217 C216 -118(2) . . . . ?
C212 C117 C217 C216 -121(3) . . . . ?
C116 C117 C217 C113 83.7(15) . . . . ?
C112 C117 C217 C113 -40.5(10) . . . . ?
C216 C117 C217 C113 77(2) . . . . ?
C212 C117 C217 C113 -43.5(14) . . . . ?
C112 C117 C217 C116 -124.1(15) . . . . ?
C216 C117 C217 C116 -7(2) . . . . ?
C212 C117 C217 C116 -127.1(19) . . . . ?
C212 C112 C217 C117 173(3) . . . . ?
C113 C112 C217 C117 -120.4(19) . . . . ?
C213 C112 C217 C117 -118.5(19) . . . . ?
P3 C112 C217 C117 109(2) . . . . ?
P3' C112 C217 C117 134.7(17) . . . . ?
C117 C112 C217 C212 -173(3) . . . . ?
C113 C112 C217 C212 66(3) . . . . ?
C213 C112 C217 C212 68(3) . . . . ?
P3 C112 C217 C212 -64(2) . . . . ?
P3' C112 C217 C212 -38(2) . . . . ?
C212 C112 C217 C216 -122(3) . . . . ?
C117 C112 C217 C216 64.6(19) . . . . ?
C113 C112 C217 C216 -55.8(18) . . . . ?
C213 C112 C217 C216 -54(2) . . . . ?
P3 C112 C217 C216 173.5(13) . . . . ?
P3' C112 C217 C216 -160.7(13) . . . . ?
C212 C112 C217 C113 -66(3) . . . . ?
C117 C112 C217 C113 120.4(19) . . . . ?
C213 C112 C217 C113 1.9(16) . . . . ?
P3 C112 C217 C113 -130.6(16) . . . . ?
P3' C112 C217 C113 -104.9(15) . . . . ?
C212 C112 C217 C116 -150(3) . . . . ?
C117 C112 C217 C116 36.4(13) . . . . ?
C113 C112 C217 C116 -84.0(15) . . . . ?
C213 C112 C217 C116 -82.1(19) . . . . ?
P3 C112 C217 C116 145.4(13) . . . . ?
P3' C112 C217 C116 171.1(11) . . . . ?
C112 C212 C217 C117 -7(3) . . . . ?
C113 C212 C217 C117 -95(3) . . . . ?
C213 C212 C217 C117 -76(3) . . . . ?
P3 C212 C217 C117 75(3) . . . . ?
P3' C212 C217 C117 101(3) . . . . ?
C113 C212 C217 C112 -88(3) . . . . ?
C213 C212 C217 C112 -69(3) . . . . ?
P3 C212 C217 C112 82(3) . . . . ?
P3' C212 C217 C112 108(4) . . . . ?
C117 C212 C217 C112 7(3) . . . . ?
C112 C212 C217 C216 69(3) . . . . ?
C113 C212 C217 C216 -18.6(15) . . . . ?
C213 C212 C217 C216 -0.2(13) . . . . ?
P3 C212 C217 C216 151.4(18) . . . . ?
P3' C212 C217 C216 177(2) . . . . ?
C117 C212 C217 C216 76(3) . . . . ?
C112 C212 C217 C113 88(3) . . . . ?
C213 C212 C217 C113 18.4(10) . . . . ?
P3 C212 C217 C113 170(2) . . . . ?
P3' C212 C217 C113 -164(3) . . . . ?
C117 C212 C217 C113 95(3) . . . . ?
C112 C212 C217 C116 35(3) . . . . ?
C113 C212 C217 C116 -53(2) . . . . ?
C213 C212 C217 C116 -34.2(19) . . . . ?
P3 C212 C217 C116 117(2) . . . . ?
P3' C212 C217 C116 143(2) . . . . ?
C117 C212 C217 C116 42.0(16) . . . . ?
C116 C216 C217 C117 -10(3) . . . . ?
C115 C216 C217 C117 88(4) . . . . ?
C215 C216 C217 C117 92(2) . . . . ?
C114 C216 C217 C117 112.5(18) . . . . ?
C116 C216 C217 C112 -76(4) . . . . ?
C115 C216 C217 C112 22(5) . . . . ?
C215 C216 C217 C112 26(2) . . . . ?
C117 C216 C217 C112 -65.9(18) . . . . ?
C114 C216 C217 C112 46.6(19) . . . . ?
C116 C216 C217 C212 -101(3) . . . . ?
C115 C216 C217 C212 -4(4) . . . . ?
C215 C216 C217 C212 0.6(18) . . . . ?
C117 C216 C217 C212 -91.5(19) . . . . ?
C114 C216 C217 C212 21.0(15) . . . . ?
C116 C216 C217 C113 -114(3) . . . . ?
C115 C216 C217 C113 -16(4) . . . . ?
C215 C216 C217 C113 -12.1(14) . . . . ?
C117 C216 C217 C113 -104.1(18) . . . . ?
C114 C216 C217 C113 8.3(11) . . . . ?
C115 C216 C217 C116 97(5) . . . . ?
C215 C216 C217 C116 102(3) . . . . ?
C117 C216 C217 C116 10(3) . . . . ?
C114 C216 C217 C116 122(3) . . . . ?
C213 C113 C217 C117 54(4) . . . . ?
C212 C113 C217 C117 94(2) . . . . ?
C214 C113 C217 C117 -45(3) . . . . ?
C114 C113 C217 C117 -81(2) . . . . ?
C112 C113 C217 C117 57.8(18) . . . . ?
C215 C113 C217 C117 -63(2) . . . . ?
C213 C113 C217 C112 -4(3) . . . . ?
C212 C113 C217 C112 35.9(17) . . . . ?
C214 C113 C217 C112 -102(2) . . . . ?
C114 C113 C217 C112 -139.3(19) . . . . ?
C215 C113 C217 C112 -121.3(18) . . . . ?
C213 C113 C217 C212 -40(3) . . . . ?
C214 C113 C217 C212 -138(2) . . . . ?
C114 C113 C217 C212 -175.2(18) . . . . ?
C112 C113 C217 C212 -35.9(17) . . . . ?
C215 C113 C217 C212 -157.1(14) . . . . ?
C213 C113 C217 C216 124(3) . . . . ?
C212 C113 C217 C216 164.1(14) . . . . ?
C214 C113 C217 C216 25.9(16) . . . . ?
C114 C113 C217 C216 -11.1(14) . . . . ?
C112 C113 C217 C216 128(2) . . . . ?
C215 C113 C217 C216 7.0(9) . . . . ?
C213 C113 C217 C116 98(3) . . . . ?
C212 C113 C217 C116 138.1(14) . . . . ?
C214 C113 C217 C116 -0.1(18) . . . . ?
C114 C113 C217 C116 -37.0(13) . . . . ?
C112 C113 C217 C116 102.3(18) . . . . ?
C215 C113 C217 C116 -19.0(12) . . . . ?
C216 C116 C217 C117 167(4) . . . . ?
C115 C116 C217 C117 137(2) . . . . ?
C215 C116 C217 C117 125(2) . . . . ?
C216 C116 C217 C112 112(4) . . . . ?
C115 C116 C217 C112 83(2) . . . . ?
C117 C116 C217 C112 -54.5(16) . . . . ?
C215 C116 C217 C112 70(2) . . . . ?
C216 C116 C217 C212 97(4) . . . . ?
C115 C116 C217 C212 68(2) . . . . ?
C117 C116 C217 C212 -69.3(19) . . . . ?
C215 C116 C217 C212 55(2) . . . . ?
C115 C116 C217 C216 -30(3) . . . . ?
C117 C116 C217 C216 -167(4) . . . . ?
C215 C116 C217 C216 -42(3) . . . . ?
C216 C116 C217 C113 65(3) . . . . ?
C115 C116 C217 C113 35.1(15) . . . . ?
C117 C116 C217 C113 -101.9(19) . . . . ?
C215 C116 C217 C113 22.6(14) . . . . ?
P3 P3' C218 C223 -5(7) . . . . ?
C212 P3' C218 C223 -39.4(18) . . . . ?
C111 P3' C218 C223 58.0(18) . . . . ?
C211 P3' C218 C223 48.7(19) . . . . ?
C112 P3' C218 C223 -43.0(18) . . . . ?
P3 P3' C218 C219 180(100) . . . . ?
C212 P3' C218 C219 145.6(15) . . . . ?
C111 P3' C218 C219 -116.9(15) . . . . ?
C211 P3' C218 C219 -126.3(17) . . . . ?
C112 P3' C218 C219 142.1(13) . . . . ?
C223 C218 C219 C220 3(3) . . . . ?
P3' C218 C219 C220 178.6(16) . . . . ?
C218 C219 C220 C221 -10(3) . . . . ?
C219 C220 C221 C222 17(4) . . . . ?
C220 C221 C222 C223 -17(4) . . . . ?
C219 C218 C223 C222 -3(3) . . . . ?
P3' C218 C223 C222 -177.7(16) . . . . ?
C221 C222 C223 C218 9(3) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.088

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_90918a_a
_database_code_depnum_ccdc_archive 'CCDC 2133400'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H91 Lu N8'
_chemical_formula_weight         1135.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.5416(9)
_cell_length_b                   18.5847(9)
_cell_length_c                   36.1653(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.630(2)
_cell_angle_gamma                90
_cell_volume                     12058.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    9763
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      56.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.274
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3685
_exptl_absorpt_correction_T_max  0.5137
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74964
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         56.994
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12333
_reflns_number_gt                9726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+10.0767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12333
_refine_ls_number_parameters     821
_refine_ls_number_restraints     341
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.32451(2) 0.71275(2) 0.34943(2) 0.04348(11) Uani 1 1 d . . . . .
N1 N 0.2724(2) 0.6136(2) 0.37368(11) 0.0801(9) Uani 1 1 d . . . . .
N2 N 0.3838(2) 0.6003(2) 0.36299(11) 0.0851(10) Uani 1 1 d . . . . .
N3 N 0.3323(2) 0.4980(2) 0.38655(17) 0.1147(17) Uani 1 1 d D . . . .
N4 N 0.2824(3) 0.8054(2) 0.38067(13) 0.0947(13) Uani 1 1 d . . . . .
N5 N 0.4044(3) 0.7843(2) 0.39418(14) 0.1008(14) Uani 1 1 d . . . . .
N6 N 0.3716(3) 1.0255(2) 0.46090(12) 0.0935(11) Uani 1 1 d . . . . .
N7 N 0.3636(3) 0.7509(4) 0.29696(13) 0.1154(15) Uani 1 1 d . . . . .
N8 N 0.2443(3) 0.7246(2) 0.28924(12) 0.0920(12) Uani 1 1 d . . . . .
C1 C 0.3296(3) 0.5694(2) 0.37450(14) 0.0817(12) Uani 1 1 d . . . . .
C2 C 0.2234(3) 0.6065(3) 0.39836(17) 0.1001(16) Uani 1 1 d . . . . .
C3 C 0.2485(4) 0.6179(4) 0.43787(19) 0.122(2) Uani 1 1 d . . . . .
C4 C 0.1996(6) 0.6103(6) 0.4603(3) 0.169(4) Uani 1 1 d . . . . .
H4 H 0.217391 0.615193 0.487225 0.203 Uiso 1 1 calc R U . . .
C5 C 0.1271(8) 0.5961(7) 0.4452(4) 0.221(6) Uani 1 1 d . . . . .
H5 H 0.094517 0.592868 0.461571 0.265 Uiso 1 1 calc R U . . .
C6 C 0.0989(5) 0.5862(6) 0.4063(3) 0.180(5) Uani 1 1 d . . . . .
H6 H 0.047619 0.575394 0.396185 0.216 Uiso 1 1 calc R U . . .
C7 C 0.1466(3) 0.5923(4) 0.3823(2) 0.126(2) Uani 1 1 d . . . . .
C8 C 0.3297(5) 0.6359(4) 0.45692(18) 0.127(2) Uani 1 1 d . . . . .
H8 H 0.359736 0.635774 0.437508 0.153 Uiso 1 1 calc R U . . .
C9 C 0.3332(7) 0.7116(4) 0.4759(3) 0.160(4) Uani 1 1 d . . . . .
H9A H 0.316153 0.748156 0.456131 0.240 Uiso 1 1 calc R U . . .
H9B H 0.384598 0.722013 0.489990 0.240 Uiso 1 1 calc R U . . .
H9C H 0.300930 0.712122 0.493634 0.240 Uiso 1 1 calc R U . . .
C10 C 0.3635(6) 0.5821(5) 0.4896(2) 0.170(3) Uani 1 1 d . . . . .
H10A H 0.338666 0.587943 0.510348 0.254 Uiso 1 1 calc R U . . .
H10B H 0.416930 0.591577 0.499333 0.254 Uiso 1 1 calc R U . . .
H10C H 0.356189 0.532761 0.479777 0.254 Uiso 1 1 calc R U . . .
C11 C 0.1142(4) 0.5836(4) 0.3403(2) 0.137(3) Uani 1 1 d . . . . .
H11 H 0.154436 0.593009 0.326923 0.165 Uiso 1 1 calc R U . . .
C12 C 0.0513(4) 0.6356(5) 0.3251(3) 0.174(4) Uani 1 1 d . . . . .
H12A H 0.012779 0.629292 0.339072 0.261 Uiso 1 1 calc R U . . .
H12B H 0.029781 0.626354 0.297860 0.261 Uiso 1 1 calc R U . . .
H12C H 0.070299 0.685009 0.328516 0.261 Uiso 1 1 calc R U . . .
C13 C 0.0811(5) 0.5083(5) 0.3283(3) 0.187(4) Uani 1 1 d . . . . .
H13A H 0.121646 0.473976 0.329198 0.280 Uiso 1 1 calc R U . . .
H13B H 0.048999 0.510495 0.302264 0.280 Uiso 1 1 calc R U . . .
H13C H 0.051744 0.492709 0.345895 0.280 Uiso 1 1 calc R U . . .
C14 C 0.3995(4) 0.4717(3) 0.4148(2) 0.123(2) Uani 1 1 d . . . . .
H14A H 0.388952 0.470311 0.440340 0.148 Uiso 1 1 calc R U . . .
H14B H 0.440669 0.506216 0.416123 0.148 Uiso 1 1 calc R U . . .
C15 C 0.4253(3) 0.3955(3) 0.4055(2) 0.1003(18) Uani 1 1 d . . . . .
C16 C 0.4481(3) 0.3503(4) 0.4368(2) 0.124(2) Uani 1 1 d . . . . .
H16 H 0.446014 0.366256 0.461497 0.149 Uiso 1 1 calc R U . . .
C17 C 0.4744(5) 0.2804(4) 0.4319(3) 0.141(3) Uani 1 1 d . . . . .
H17 H 0.488913 0.248065 0.452823 0.170 Uiso 1 1 calc R U . . .
C18 C 0.4782(4) 0.2611(4) 0.3960(3) 0.140(3) Uani 1 1 d . . . . .
H18 H 0.497288 0.215303 0.391600 0.167 Uiso 1 1 calc R U . . .
C19 C 0.4548(4) 0.3070(4) 0.3670(3) 0.137(3) Uani 1 1 d . . . . .
H19 H 0.456958 0.291151 0.342324 0.165 Uiso 1 1 calc R U . . .
C20 C 0.4290(4) 0.3726(4) 0.3696(3) 0.134(2) Uani 1 1 d . . . . .
H20 H 0.413718 0.402716 0.347821 0.161 Uiso 1 1 calc R U . . .
C21 C 0.2705(6) 0.4508(5) 0.3669(3) 0.102(3) Uani 0.549(10) 1 d D U P A 1
H21A H 0.282287 0.427902 0.344372 0.122 Uiso 0.549(10) 1 calc R U P A 1
H21B H 0.224065 0.479021 0.358067 0.122 Uiso 0.549(10) 1 calc R U P A 1
C22 C 0.2609(6) 0.3935(5) 0.3956(3) 0.081(3) Uani 0.549(10) 1 d D U P A 1
C23 C 0.2518(8) 0.4092(6) 0.4321(4) 0.118(4) Uani 0.549(10) 1 d D U P A 1
H23 H 0.252118 0.457379 0.440859 0.141 Uiso 0.549(10) 1 calc R U P A 1
C24 C 0.2422(9) 0.3524(8) 0.4547(5) 0.134(5) Uani 0.549(10) 1 d D U P A 1
H24 H 0.235510 0.361650 0.479410 0.160 Uiso 0.549(10) 1 calc R U P A 1
C25 C 0.2422(10) 0.2820(8) 0.4421(5) 0.117(5) Uani 0.549(10) 1 d . U P A 1
H25 H 0.236523 0.243942 0.458685 0.140 Uiso 0.549(10) 1 calc R U P A 1
C26 C 0.2502(11) 0.2658(9) 0.4062(5) 0.114(5) Uani 0.549(10) 1 d . U P A 1
H26 H 0.249973 0.217511 0.397604 0.136 Uiso 0.549(10) 1 calc R U P A 1
C27 C 0.2589(7) 0.3244(7) 0.3827(4) 0.090(3) Uani 0.549(10) 1 d . U P A 1
H27 H 0.263326 0.315470 0.357523 0.108 Uiso 0.549(10) 1 calc R U P A 1
C21' C 0.2619(7) 0.4686(5) 0.4022(4) 0.098(4) Uani 0.451(10) 1 d D U P A 2
H21C H 0.263270 0.494474 0.426333 0.118 Uiso 0.451(10) 1 calc R U P A 2
H21D H 0.215610 0.483705 0.383507 0.118 Uiso 0.451(10) 1 calc R U P A 2
C22' C 0.2542(9) 0.3894(5) 0.4098(4) 0.110(5) Uani 0.451(10) 1 d DG U P A 2
C23' C 0.2715(8) 0.3622(7) 0.4468(4) 0.121(6) Uani 0.451(10) 1 d G U P A 2
H23' H 0.279930 0.394103 0.468025 0.146 Uiso 0.451(10) 1 calc R U P A 2
C24' C 0.2766(8) 0.2883(8) 0.4528(4) 0.121(6) Uani 0.451(10) 1 d G U P A 2
H24' H 0.288482 0.269691 0.478135 0.146 Uiso 0.451(10) 1 calc R U P A 2
C25' C 0.2643(9) 0.2416(5) 0.4219(5) 0.141(8) Uani 0.451(10) 1 d G U P A 2
H25' H 0.267808 0.191091 0.425963 0.169 Uiso 0.451(10) 1 calc R U P A 2
C26' C 0.2470(10) 0.2688(7) 0.3849(4) 0.156(9) Uani 0.451(10) 1 d G U P A 2
H26' H 0.238583 0.236900 0.363679 0.187 Uiso 0.451(10) 1 calc R U P A 2
C27' C 0.2419(10) 0.3427(8) 0.3789(3) 0.119(6) Uani 0.451(10) 1 d G U P A 2
H27' H 0.230030 0.361312 0.353568 0.143 Uiso 0.451(10) 1 calc R U P A 2
C28 C 0.3495(4) 0.8259(3) 0.39946(12) 0.0970(17) Uani 1 1 d . . . . .
C29 C 0.3593(5) 0.8930(3) 0.42348(16) 0.145(3) Uani 1 1 d . . . . .
H29A H 0.407839 0.890080 0.442717 0.174 Uiso 1 1 calc R U . . .
H29B H 0.319809 0.894228 0.437470 0.174 Uiso 1 1 calc R U . . .
C30 C 0.3567(4) 0.9628(3) 0.40162(13) 0.1013(17) Uani 1 1 d . . . . .
C31 C 0.3657(3) 1.0272(2) 0.42067(13) 0.0802(11) Uani 1 1 d . . . . .
C32 C 0.3692(4) 1.0903(3) 0.40074(18) 0.1096(18) Uani 1 1 d . . . . .
H32 H 0.376289 1.134895 0.414008 0.132 Uiso 1 1 calc R U . . .
C33 C 0.3626(4) 1.0891(3) 0.36222(18) 0.118(2) Uani 1 1 d . . . . .
H33 H 0.366756 1.132557 0.349042 0.141 Uiso 1 1 calc R U . . .
C34 C 0.3504(5) 1.0271(4) 0.34313(18) 0.136(2) Uani 1 1 d . U . . .
H34 H 0.342871 1.026276 0.316159 0.163 Uiso 1 1 calc R U . . .
C35 C 0.3487(5) 0.9644(3) 0.36292(17) 0.146(3) Uani 1 1 d . U . . .
H35 H 0.341684 0.920219 0.349229 0.175 Uiso 1 1 calc R U . . .
C36 C 0.2999(5) 1.0322(5) 0.4692(3) 0.157(3) Uani 1 1 d . U . . .
H36A H 0.292681 1.081916 0.476558 0.236 Uiso 1 1 calc R U . . .
H36B H 0.297519 0.999779 0.490252 0.236 Uiso 1 1 calc R U . . .
H36C H 0.260602 1.019393 0.446470 0.236 Uiso 1 1 calc R U . . .
C37 C 0.4230(7) 1.0795(7) 0.4822(3) 0.226(6) Uani 1 1 d . U . . .
H37A H 0.398476 1.126661 0.479271 0.339 Uiso 1 1 calc R U . . .
H37B H 0.467571 1.081745 0.472390 0.339 Uiso 1 1 calc R U . . .
H37C H 0.437356 1.066419 0.509360 0.339 Uiso 1 1 calc R U . . .
C38 C 0.2142(5) 0.8429(3) 0.3820(2) 0.134(3) Uani 1 1 d . . . . .
H38 H 0.226232 0.894669 0.388195 0.161 Uiso 1 1 calc R U . . .
C39 C 0.1764(5) 0.8122(5) 0.4113(3) 0.145(3) Uani 1 1 d . . . . .
H39A H 0.126198 0.832404 0.407057 0.217 Uiso 1 1 calc R U . . .
H39B H 0.205602 0.824619 0.437102 0.217 Uiso 1 1 calc R U . . .
H39C H 0.173172 0.759718 0.408675 0.217 Uiso 1 1 calc R U . . .
C40 C 0.1598(5) 0.8380(6) 0.3425(3) 0.181(4) Uani 1 1 d . . . . .
H40A H 0.177969 0.867795 0.324415 0.271 Uiso 1 1 calc R U . . .
H40B H 0.110631 0.855340 0.344002 0.271 Uiso 1 1 calc R U . . .
H40C H 0.155778 0.787908 0.333856 0.271 Uiso 1 1 calc R U . . .
C41 C 0.4839(5) 0.7925(4) 0.4116(2) 0.141(3) Uani 1 1 d . U . . .
H41 H 0.509448 0.756204 0.398950 0.169 Uiso 1 1 calc R U . . .
C42 C 0.5178(6) 0.8663(6) 0.4055(2) 0.191(5) Uani 1 1 d . U . . .
H42A H 0.497107 0.882177 0.379064 0.287 Uiso 1 1 calc R U . . .
H42B H 0.572088 0.861728 0.410318 0.287 Uiso 1 1 calc R U . . .
H42C H 0.505818 0.901709 0.423072 0.287 Uiso 1 1 calc R U . . .
C43 C 0.5030(7) 0.7716(5) 0.4545(2) 0.184(5) Uani 1 1 d . U . . .
H43A H 0.467052 0.794129 0.466699 0.276 Uiso 1 1 calc R U . . .
H43B H 0.553348 0.788359 0.467068 0.276 Uiso 1 1 calc R U . . .
H43C H 0.500597 0.719218 0.456924 0.276 Uiso 1 1 calc R U . . .
C44 C 0.2962(4) 0.7470(4) 0.27315(14) 0.1022(16) Uani 1 1 d . . . . .
C45 C 0.2827(5) 0.7662(5) 0.23087(18) 0.138(3) Uani 1 1 d . . . . .
H45A H 0.256477 0.726582 0.215226 0.207 Uiso 1 1 calc R U . . .
H45B H 0.330684 0.774366 0.224780 0.207 Uiso 1 1 calc R U . . .
H45C H 0.252477 0.810005 0.225494 0.207 Uiso 1 1 calc R U . . .
C46 C 0.4273(5) 0.7769(7) 0.2847(2) 0.163(4) Uani 1 1 d . U . . .
H46 H 0.422938 0.760067 0.257990 0.195 Uiso 1 1 calc R U . . .
C47 C 0.4307(6) 0.8603(7) 0.2853(3) 0.201(5) Uani 1 1 d . U . . .
H47A H 0.382361 0.879762 0.271282 0.302 Uiso 1 1 calc R U . . .
H47B H 0.469476 0.876575 0.273187 0.302 Uiso 1 1 calc R U . . .
H47C H 0.442267 0.877327 0.311803 0.302 Uiso 1 1 calc R U . . .
C48 C 0.4963(5) 0.7419(9) 0.3110(3) 0.223(6) Uani 1 1 d . U . . .
H48A H 0.485985 0.730032 0.335546 0.334 Uiso 1 1 calc R U . . .
H48B H 0.538391 0.775435 0.315167 0.334 Uiso 1 1 calc R U . . .
H48C H 0.508713 0.697836 0.299027 0.334 Uiso 1 1 calc R U . . .
C49 C 0.1668(4) 0.7147(3) 0.2689(2) 0.119(2) Uani 1 1 d . . . . .
H49 H 0.141277 0.705992 0.289782 0.142 Uiso 1 1 calc R U . . .
C50 C 0.1260(6) 0.7817(5) 0.2478(3) 0.168(4) Uani 1 1 d . . . . .
H50A H 0.153539 0.825314 0.258149 0.251 Uiso 1 1 calc R U . . .
H50B H 0.075501 0.784152 0.251518 0.251 Uiso 1 1 calc R U . . .
H50C H 0.123255 0.777952 0.220462 0.251 Uiso 1 1 calc R U . . .
C51 C 0.1500(6) 0.6479(5) 0.2448(2) 0.186(4) Uani 1 1 d . . . . .
H51A H 0.154664 0.658432 0.218986 0.278 Uiso 1 1 calc R U . . .
H51B H 0.099115 0.631906 0.243621 0.278 Uiso 1 1 calc R U . . .
H51C H 0.185315 0.609926 0.256206 0.278 Uiso 1 1 calc R U . . .
C52 C 0.4270(7) 0.5513(6) 0.3466(3) 0.080(3) Uani 0.537(12) 1 d . U P B 1
C53 C 0.5049(7) 0.5426(6) 0.3631(4) 0.088(3) Uani 0.537(12) 1 d D U P B 1
C54 C 0.5467(7) 0.5005(7) 0.3455(4) 0.110(4) Uani 0.537(12) 1 d D U P B 1
H54 H 0.597935 0.493387 0.357601 0.133 Uiso 0.537(12) 1 calc R U P B 1
C55 C 0.5171(8) 0.4683(7) 0.3110(4) 0.117(4) Uani 0.537(12) 1 d . U P B 1
H55 H 0.547438 0.438477 0.299768 0.140 Uiso 0.537(12) 1 calc R U P B 1
C56 C 0.4421(8) 0.4792(6) 0.2922(3) 0.104(4) Uani 0.537(12) 1 d . U P B 1
H56 H 0.421646 0.457748 0.267988 0.125 Uiso 0.537(12) 1 calc R U P B 1
C57 C 0.3969(6) 0.5223(6) 0.3094(3) 0.087(3) Uani 0.537(12) 1 d D U P B 1
C58 C 0.5467(8) 0.5792(7) 0.3990(4) 0.100(4) Uani 0.537(12) 1 d D U P B 1
H58 H 0.509402 0.606757 0.409088 0.120 Uiso 0.537(12) 1 calc R U P B 1
C59 C 0.6039(8) 0.6294(9) 0.3953(6) 0.128(5) Uani 0.537(12) 1 d D U P B 1
H59A H 0.628918 0.648609 0.420478 0.192 Uiso 0.537(12) 1 calc R U P B 1
H59B H 0.581129 0.669062 0.378433 0.192 Uiso 0.537(12) 1 calc R U P B 1
H59C H 0.640350 0.604762 0.384299 0.192 Uiso 0.537(12) 1 calc R U P B 1
C60 C 0.5838(10) 0.5282(12) 0.4293(6) 0.147(9) Uani 0.537(12) 1 d D U P B 1
H60A H 0.558899 0.481337 0.424647 0.221 Uiso 0.537(12) 1 calc R U P B 1
H60B H 0.580784 0.546625 0.454213 0.221 Uiso 0.537(12) 1 calc R U P B 1
H60C H 0.636183 0.522867 0.428924 0.221 Uiso 0.537(12) 1 calc R U P B 1
C61 C 0.3170(7) 0.5358(6) 0.2883(3) 0.101(4) Uani 0.537(12) 1 d D U P B 1
H61 H 0.297257 0.576069 0.301233 0.121 Uiso 0.537(12) 1 calc R U P B 1
C62 C 0.2710(9) 0.4710(7) 0.2893(6) 0.160(7) Uani 0.537(12) 1 d D U P B 1
H62A H 0.290729 0.430477 0.277548 0.240 Uiso 0.537(12) 1 calc R U P B 1
H62B H 0.219418 0.480432 0.275222 0.240 Uiso 0.537(12) 1 calc R U P B 1
H62C H 0.272534 0.459158 0.315928 0.240 Uiso 0.537(12) 1 calc R U P B 1
C63 C 0.3145(12) 0.5591(13) 0.2472(4) 0.160(7) Uani 0.537(12) 1 d . U P B 1
H63A H 0.333720 0.520222 0.234078 0.240 Uiso 0.537(12) 1 calc R U P B 1
H63B H 0.345171 0.602241 0.247784 0.240 Uiso 0.537(12) 1 calc R U P B 1
H63C H 0.262867 0.569803 0.233481 0.240 Uiso 0.537(12) 1 calc R U P B 1
C52' C 0.4482(7) 0.5773(8) 0.3494(4) 0.111(6) Uani 0.463(12) 1 d G U P B 2
C53' C 0.5196(8) 0.5747(9) 0.3735(3) 0.124(7) Uani 0.463(12) 1 d DG U P B 2
C54' C 0.5775(7) 0.5439(10) 0.3609(4) 0.170(8) Uani 0.463(12) 1 d G U P B 2
H54' H 0.626254 0.542114 0.377378 0.204 Uiso 0.463(12) 1 calc R U P B 2
C55' C 0.5639(9) 0.5158(10) 0.3242(5) 0.163(8) Uani 0.463(12) 1 d G U P B 2
H55' H 0.603429 0.494735 0.315555 0.195 Uiso 0.463(12) 1 calc R U P B 2
C56' C 0.4925(10) 0.5184(10) 0.3001(3) 0.172(8) Uani 0.463(12) 1 d G U P B 2
H56' H 0.483246 0.499179 0.274956 0.207 Uiso 0.463(12) 1 calc R U P B 2
C57' C 0.4347(7) 0.5492(8) 0.3127(4) 0.126(6) Uani 0.463(12) 1 d DG U P B 2
C58' C 0.5409(10) 0.6060(11) 0.4124(5) 0.120(6) Uani 0.463(12) 1 d D U P B 2
H58' H 0.495091 0.628986 0.416836 0.145 Uiso 0.463(12) 1 calc R U P B 2
C59' C 0.6010(12) 0.6663(13) 0.4169(9) 0.178(11) Uani 0.463(12) 1 d D U P B 2
H59D H 0.649604 0.644629 0.417966 0.266 Uiso 0.463(12) 1 calc R U P B 2
H59E H 0.603569 0.693081 0.440582 0.266 Uiso 0.463(12) 1 calc R U P B 2
H59F H 0.587451 0.699240 0.395088 0.266 Uiso 0.463(12) 1 calc R U P B 2
C60' C 0.5694(19) 0.5517(18) 0.4457(7) 0.189(16) Uani 0.463(12) 1 d D U P B 2
H60D H 0.528743 0.519227 0.447484 0.283 Uiso 0.463(12) 1 calc R U P B 2
H60E H 0.586572 0.578126 0.469773 0.283 Uiso 0.463(12) 1 calc R U P B 2
H60F H 0.610741 0.523589 0.440826 0.283 Uiso 0.463(12) 1 calc R U P B 2
C61' C 0.3618(11) 0.5543(8) 0.2834(4) 0.125(6) Uani 0.463(12) 1 d D U P B 2
H61' H 0.326968 0.581047 0.295541 0.150 Uiso 0.463(12) 1 calc R U P B 2
C62' C 0.3237(17) 0.4821(7) 0.2689(5) 0.184(12) Uani 0.463(12) 1 d D . P B 2
H62D H 0.269609 0.486944 0.264953 0.276 Uiso 0.463(12) 1 calc R U P B 2
H62E H 0.342230 0.444411 0.287869 0.276 Uiso 0.463(12) 1 calc R U P B 2
H62F H 0.334939 0.469178 0.244699 0.276 Uiso 0.463(12) 1 calc R U P B 2
C63' C 0.3654(16) 0.5958(10) 0.2480(5) 0.153(9) Uani 0.463(12) 1 d D . P B 2
H63D H 0.400991 0.635545 0.255081 0.229 Uiso 0.463(12) 1 calc R U P B 2
H63E H 0.315949 0.615202 0.235756 0.229 Uiso 0.463(12) 1 calc R U P B 2
H63F H 0.381553 0.563730 0.230131 0.229 Uiso 0.463(12) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N4 2.302(4) . ?
Lu1 N7 2.307(4) . ?
Lu1 N8 2.316(4) . ?
Lu1 N5 2.318(4) . ?
Lu1 N1 2.350(4) . ?
Lu1 N2 2.355(4) . ?
Lu1 C28 2.737(5) . ?
Lu1 C44 2.749(5) . ?
Lu1 C1 2.807(5) . ?
N1 C1 1.335(6) . ?
N1 C2 1.431(7) . ?
N2 C1 1.314(6) . ?
N2 C52 1.436(11) . ?
N2 C52' 1.465(10) . ?
N3 C1 1.395(6) . ?
N3 C21 1.475(10) . ?
N3 C14 1.481(7) . ?
N3 C21' 1.643(11) . ?
N4 C28 1.313(8) . ?
N4 C38 1.455(9) . ?
N5 C28 1.331(8) . ?
N5 C41 1.457(9) . ?
N6 C31 1.431(6) . ?
N6 C36 1.442(9) . ?
N6 C37 1.463(9) . ?
N7 C44 1.328(7) . ?
N7 C46 1.446(9) . ?
N8 C44 1.311(7) . ?
N8 C49 1.451(8) . ?
C2 C3 1.403(9) . ?
C2 C7 1.421(8) . ?
C3 C4 1.367(10) . ?
C3 C8 1.526(10) . ?
C4 C5 1.343(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(11) . ?
C6 H6 0.9500 . ?
C7 C11 1.497(11) . ?
C8 C10 1.555(10) . ?
C8 C9 1.560(10) . ?
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 C12 1.508(10) . ?
C11 C13 1.545(12) . ?
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 1.559(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.383(10) . ?
C15 C16 1.389(8) . ?
C16 C17 1.414(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.336(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.321(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.530(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.362(15) . ?
C22 C23 1.403(13) . ?
C23 C24 1.371(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.42(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C21' C22' 1.510(12) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.3900 . ?
C22' C27' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9500 . ?
C24' C25' 1.3900 . ?
C24' H24' 0.9500 . ?
C25' C26' 1.3900 . ?
C25' H25' 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9500 . ?
C27' H27' 0.9500 . ?
C28 C29 1.504(7) . ?
C29 C30 1.514(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.370(7) . ?
C30 C31 1.370(6) . ?
C31 C32 1.386(7) . ?
C32 C33 1.368(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.334(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(11) . ?
C38 C40 1.530(11) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.548(10) . ?
C41 C43 1.551(10) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.528(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.532(13) . ?
C46 C47 1.552(14) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.502(10) . ?
C49 C50 1.554(10) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.425(15) . ?
C52 C53 1.426(16) . ?
C53 C54 1.366(13) . ?
C53 C58 1.497(14) . ?
C54 C55 1.368(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(18) . ?
C55 H55 0.9500 . ?
C56 C57 1.413(15) . ?
C56 H56 0.9500 . ?
C57 C61 1.506(13) . ?
C58 C59 1.445(14) . ?
C58 C60 1.478(15) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.481(14) . ?
C61 C63 1.54(2) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C52' C53' 1.3900 . ?
C52' C57' 1.3900 . ?
C53' C54' 1.3900 . ?
C53' C58' 1.480(15) . ?
C54' C55' 1.3900 . ?
C54' H54' 0.9500 . ?
C55' C56' 1.3900 . ?
C55' H55' 0.9500 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' C61' 1.494(15) . ?
C58' C60' 1.558(17) . ?
C58' C59' 1.560(17) . ?
C58' H58' 1.0000 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' C63' 1.512(16) . ?
C61' C62' 1.545(16) . ?
C61' H61' 1.0000 . ?
C62' H62D 0.9800 . ?
C62' H62E 0.9800 . ?
C62' H62F 0.9800 . ?
C63' H63D 0.9800 . ?
C63' H63E 0.9800 . ?
C63' H63F 0.9800 . ?

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
N4 Lu1 N7 112.94(19) . . ?
N4 Lu1 N8 99.97(17) . . ?
N7 Lu1 N8 57.17(18) . . ?
N4 Lu1 N5 57.6(2) . . ?
N7 Lu1 N5 96.9(2) . . ?
N8 Lu1 N5 138.32(15) . . ?
N4 Lu1 N1 100.44(16) . . ?
N7 Lu1 N1 142.34(19) . . ?
N8 Lu1 N1 101.47(15) . . ?
N5 Lu1 N1 116.10(15) . . ?
N4 Lu1 N2 139.49(15) . . ?
N7 Lu1 N2 102.52(19) . . ?
N8 Lu1 N2 115.84(14) . . ?
N5 Lu1 N2 100.45(16) . . ?
N1 Lu1 N2 56.02(14) . . ?
N4 Lu1 C28 28.59(19) . . ?
N7 Lu1 C28 105.8(2) . . ?
N8 Lu1 C28 120.62(16) . . ?
N5 Lu1 C28 29.04(19) . . ?
N1 Lu1 C28 111.87(14) . . ?
N2 Lu1 C28 123.52(16) . . ?
N4 Lu1 C44 108.48(18) . . ?
N7 Lu1 C44 28.79(18) . . ?
N8 Lu1 C44 28.38(17) . . ?
N5 Lu1 C44 119.62(19) . . ?
N1 Lu1 C44 124.29(17) . . ?
N2 Lu1 C44 112.03(16) . . ?
C28 Lu1 C44 116.31(17) . . ?
N4 Lu1 C1 122.63(15) . . ?
N7 Lu1 C1 124.4(2) . . ?
N8 Lu1 C1 110.82(14) . . ?
N5 Lu1 C1 110.83(14) . . ?
N1 Lu1 C1 28.27(14) . . ?
N2 Lu1 C1 27.75(14) . . ?
C28 Lu1 C1 121.96(13) . . ?
C44 Lu1 C1 121.72(17) . . ?
C1 N1 C2 123.7(4) . . ?
C1 N1 Lu1 95.3(3) . . ?
C2 N1 Lu1 133.7(3) . . ?
C1 N2 C52 113.9(6) . . ?
C1 N2 C52' 137.2(7) . . ?
C1 N2 Lu1 95.7(3) . . ?
C52 N2 Lu1 139.2(5) . . ?
C52' N2 Lu1 124.5(7) . . ?
C1 N3 C21 117.0(5) . . ?
C1 N3 C14 119.2(4) . . ?
C21 N3 C14 123.5(5) . . ?
C1 N3 C21' 117.1(5) . . ?
C14 N3 C21' 104.8(7) . . ?
C28 N4 C38 124.1(5) . . ?
C28 N4 Lu1 94.4(4) . . ?
C38 N4 Lu1 141.3(4) . . ?
C28 N5 C41 127.2(6) . . ?
C28 N5 Lu1 93.2(3) . . ?
C41 N5 Lu1 139.5(5) . . ?
C31 N6 C36 111.8(5) . . ?
C31 N6 C37 113.2(5) . . ?
C36 N6 C37 110.1(7) . . ?
C44 N7 C46 121.9(5) . . ?
C44 N7 Lu1 94.4(4) . . ?
C46 N7 Lu1 143.6(5) . . ?
C44 N8 C49 124.0(5) . . ?
C44 N8 Lu1 94.5(3) . . ?
C49 N8 Lu1 141.5(4) . . ?
N2 C1 N1 113.0(4) . . ?
N2 C1 N3 123.0(4) . . ?
N1 C1 N3 123.9(5) . . ?
N2 C1 Lu1 56.6(2) . . ?
N1 C1 Lu1 56.5(2) . . ?
N3 C1 Lu1 179.3(4) . . ?
C3 C2 C7 118.9(6) . . ?
C3 C2 N1 121.5(5) . . ?
C7 C2 N1 119.5(6) . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 C8 118.7(8) . . ?
C2 C3 C8 121.9(6) . . ?
C5 C4 C3 121.6(10) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 119.0(9) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 119.4(8) . . ?
C6 C7 C11 118.1(7) . . ?
C2 C7 C11 122.5(6) . . ?
C3 C8 C10 111.4(6) . . ?
C3 C8 C9 108.8(8) . . ?
C10 C8 C9 106.3(6) . . ?
C3 C8 H8 110.1 . . ?
C10 C8 H8 110.1 . . ?
C9 C8 H8 110.1 . . ?
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 . . ?
C7 C11 C12 112.0(8) . . ?
C7 C11 C13 114.3(7) . . ?
C12 C11 C13 105.2(6) . . ?
C7 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
C13 C11 H11 108.4 . . ?
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 . . ?
N3 C14 C15 113.6(5) . . ?
N3 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N3 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 120.2(6) . . ?
C20 C15 C14 125.0(6) . . ?
C16 C15 C14 114.8(7) . . ?
C15 C16 C17 119.8(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 117.6(8) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 125.8(10) . . ?
C20 C19 H19 117.1 . . ?
C18 C19 H19 117.1 . . ?
C19 C20 C15 117.1(8) . . ?
C19 C20 H20 121.4 . . ?
C15 C20 H20 121.4 . . ?
N3 C21 C22 107.2(8) . . ?
N3 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
N3 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C27 C22 C23 121.2(11) . . ?
C27 C22 C21 114.9(11) . . ?
C23 C22 C21 123.8(10) . . ?
C24 C23 C22 117.7(11) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 121.4(14) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 121.6(15) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 117.0(14) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
C22 C27 C26 121.1(13) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C22' C21' N3 120.4(10) . . ?
C22' C21' H21C 107.2 . . ?
N3 C21' H21C 107.2 . . ?
C22' C21' H21D 107.2 . . ?
N3 C21' H21D 107.2 . . ?
H21C C21' H21D 106.8 . . ?
C23' C22' C27' 120.0 . . ?
C23' C22' C21' 121.4(11) . . ?
C27' C22' C21' 117.7(11) . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C26' C27' C22' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C22' C27' H27' 120.0 . . ?
N4 C28 N5 114.6(4) . . ?
N4 C28 C29 120.0(7) . . ?
N5 C28 C29 125.4(7) . . ?
N4 C28 Lu1 57.0(3) . . ?
N5 C28 Lu1 57.8(3) . . ?
C29 C28 Lu1 174.0(4) . . ?
C28 C29 C30 115.2(4) . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C35 C30 C31 117.6(5) . . ?
C35 C30 C29 122.2(5) . . ?
C31 C30 C29 120.2(4) . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 N6 117.4(4) . . ?
C32 C31 N6 123.1(4) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 122.7(6) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 113.7(6) . . ?
N4 C38 C40 108.3(5) . . ?
C39 C38 C40 108.5(8) . . ?
N4 C38 H38 108.8 . . ?
C39 C38 H38 108.8 . . ?
C40 C38 H38 108.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C42 115.7(6) . . ?
N5 C41 C43 110.9(7) . . ?
C42 C41 C43 111.6(6) . . ?
N5 C41 H41 106.0 . . ?
C42 C41 H41 106.0 . . ?
C43 C41 H41 106.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 N7 113.9(5) . . ?
N8 C44 C45 124.5(6) . . ?
N7 C44 C45 121.6(6) . . ?
N8 C44 Lu1 57.1(3) . . ?
N7 C44 Lu1 56.8(3) . . ?
C45 C44 Lu1 178.4(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C48 106.7(7) . . ?
N7 C46 C47 111.3(8) . . ?
C48 C46 C47 113.1(11) . . ?
N7 C46 H46 108.5 . . ?
C48 C46 H46 108.5 . . ?
C47 C46 H46 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C51 115.6(7) . . ?
N8 C49 C50 116.3(6) . . ?
C51 C49 C50 111.9(7) . . ?
N8 C49 H49 103.6 . . ?
C51 C49 H49 103.6 . . ?
C50 C49 H49 103.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 117.8(9) . . ?
C57 C52 N2 120.1(9) . . ?
C53 C52 N2 120.8(9) . . ?
C54 C53 C52 120.2(10) . . ?
C54 C53 C58 115.8(12) . . ?
C52 C53 C58 124.0(11) . . ?
C53 C54 C55 122.2(12) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 119.9(11) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 119.7(11) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C56 C57 C52 119.7(10) . . ?
C56 C57 C61 119.1(10) . . ?
C52 C57 C61 121.2(9) . . ?
C59 C58 C60 105.6(13) . . ?
C59 C58 C53 116.2(14) . . ?
C60 C58 C53 113.1(12) . . ?
C59 C58 H58 107.1 . . ?
C60 C58 H58 107.1 . . ?
C53 C58 H58 107.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C57 110.5(11) . . ?
C62 C61 C63 112.1(13) . . ?
C57 C61 C63 108.9(12) . . ?
C62 C61 H61 108.4 . . ?
C57 C61 H61 108.4 . . ?
C63 C61 H61 108.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C53' C52' C57' 120.0 . . ?
C53' C52' N2 121.8(9) . . ?
C57' C52' N2 117.7(9) . . ?
C52' C53' C54' 120.0 . . ?
C52' C53' C58' 124.4(10) . . ?
C54' C53' C58' 115.5(11) . . ?
C55' C54' C53' 120.0 . . ?
C55' C54' H54' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C54' C55' H55' 120.0 . . ?
C56' C55' H55' 120.0 . . ?
C57' C56' C55' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C56' C57' C52' 120.0 . . ?
C56' C57' C61' 115.4(10) . . ?
C52' C57' C61' 124.5(10) . . ?
C53' C58' C60' 116.0(18) . . ?
C53' C58' C59' 113.2(18) . . ?
C60' C58' C59' 106.9(19) . . ?
C53' C58' H58' 106.7 . . ?
C60' C58' H58' 106.7 . . ?
C59' C58' H58' 106.7 . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C58' C60' H60D 109.5 . . ?
C58' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C58' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C57' C61' C63' 114.0(17) . . ?
C57' C61' C62' 116.1(15) . . ?
C63' C61' C62' 105.7(13) . . ?
C57' C61' H61' 106.8 . . ?
C63' C61' H61' 106.8 . . ?
C62' C61' H61' 106.8 . . ?
C61' C62' H62D 109.5 . . ?
C61' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C61' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C61' C63' H63D 109.5 . . ?
C61' C63' H63E 109.5 . . ?
H63D C63' H63E 109.5 . . ?
C61' C63' H63F 109.5 . . ?
H63D C63' H63F 109.5 . . ?
H63E C63' H63F 109.5 . . ?

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
C52 N2 C1 N1 -152.3(6) . . . . ?
C52' N2 C1 N1 -161.8(9) . . . . ?
Lu1 N2 C1 N1 -1.1(4) . . . . ?
C52 N2 C1 N3 28.1(8) . . . . ?
C52' N2 C1 N3 18.6(11) . . . . ?
Lu1 N2 C1 N3 179.3(4) . . . . ?
C52 N2 C1 Lu1 -151.2(6) . . . . ?
C52' N2 C1 Lu1 -160.7(10) . . . . ?
C2 N1 C1 N2 -152.3(5) . . . . ?
Lu1 N1 C1 N2 1.1(4) . . . . ?
C2 N1 C1 N3 27.2(7) . . . . ?
Lu1 N1 C1 N3 -179.3(4) . . . . ?
C2 N1 C1 Lu1 -153.5(5) . . . . ?
C21 N3 C1 N2 -124.5(7) . . . . ?
C14 N3 C1 N2 49.0(9) . . . . ?
C21' N3 C1 N2 176.8(7) . . . . ?
C21 N3 C1 N1 56.0(9) . . . . ?
C14 N3 C1 N1 -130.5(6) . . . . ?
C21' N3 C1 N1 -2.7(9) . . . . ?
C1 N1 C2 C3 67.1(7) . . . . ?
Lu1 N1 C2 C3 -74.9(7) . . . . ?
C1 N1 C2 C7 -117.2(6) . . . . ?
Lu1 N1 C2 C7 100.8(6) . . . . ?
C7 C2 C3 C4 4.4(10) . . . . ?
N1 C2 C3 C4 -179.9(6) . . . . ?
C7 C2 C3 C8 -177.9(6) . . . . ?
N1 C2 C3 C8 -2.2(9) . . . . ?
C2 C3 C4 C5 -3.8(14) . . . . ?
C8 C3 C4 C5 178.5(10) . . . . ?
C3 C4 C5 C6 2.1(19) . . . . ?
C4 C5 C6 C7 -1.1(18) . . . . ?
C5 C6 C7 C2 1.8(14) . . . . ?
C5 C6 C7 C11 -178.1(10) . . . . ?
C3 C2 C7 C6 -3.5(10) . . . . ?
N1 C2 C7 C6 -179.3(7) . . . . ?
C3 C2 C7 C11 176.5(7) . . . . ?
N1 C2 C7 C11 0.7(10) . . . . ?
C4 C3 C8 C10 52.9(10) . . . . ?
C2 C3 C8 C10 -124.8(7) . . . . ?
C4 C3 C8 C9 -64.0(9) . . . . ?
C2 C3 C8 C9 118.3(7) . . . . ?
C6 C7 C11 C12 56.3(10) . . . . ?
C2 C7 C11 C12 -123.6(7) . . . . ?
C6 C7 C11 C13 -63.2(10) . . . . ?
C2 C7 C11 C13 116.9(8) . . . . ?
C1 N3 C14 C15 -137.5(6) . . . . ?
C21 N3 C14 C15 35.5(11) . . . . ?
C21' N3 C14 C15 89.1(8) . . . . ?
N3 C14 C15 C20 43.5(9) . . . . ?
N3 C14 C15 C16 -138.7(6) . . . . ?
C20 C15 C16 C17 -0.7(9) . . . . ?
C14 C15 C16 C17 -178.5(6) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 C19 -2.4(13) . . . . ?
C17 C18 C19 C20 1.8(14) . . . . ?
C18 C19 C20 C15 -0.6(12) . . . . ?
C16 C15 C20 C19 0.0(10) . . . . ?
C14 C15 C20 C19 177.6(6) . . . . ?
C1 N3 C21 C22 -150.4(7) . . . . ?
C14 N3 C21 C22 36.5(12) . . . . ?
N3 C21 C22 C27 -129.5(9) . . . . ?
N3 C21 C22 C23 53.0(15) . . . . ?
C27 C22 C23 C24 1(2) . . . . ?
C21 C22 C23 C24 178.7(12) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 -1(3) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C23 C22 C27 C26 -2.4(18) . . . . ?
C21 C22 C27 C26 -180.0(13) . . . . ?
C25 C26 C27 C22 2(2) . . . . ?
C1 N3 C21' C22' 170.2(10) . . . . ?
C14 N3 C21' C22' -55.3(13) . . . . ?
N3 C21' C22' C23' 104.1(13) . . . . ?
N3 C21' C22' C27' -64.9(14) . . . . ?
C27' C22' C23' C24' 0.0 . . . . ?
C21' C22' C23' C24' -168.7(14) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C22' 0.0 . . . . ?
C23' C22' C27' C26' 0.0 . . . . ?
C21' C22' C27' C26' 169.1(13) . . . . ?
C38 N4 C28 N5 -179.7(5) . . . . ?
Lu1 N4 C28 N5 -4.2(5) . . . . ?
C38 N4 C28 C29 -1.6(8) . . . . ?
Lu1 N4 C28 C29 173.9(4) . . . . ?
C38 N4 C28 Lu1 -175.6(6) . . . . ?
C41 N5 C28 N4 -178.7(5) . . . . ?
Lu1 N5 C28 N4 4.1(4) . . . . ?
C41 N5 C28 C29 3.3(8) . . . . ?
Lu1 N5 C28 C29 -173.9(4) . . . . ?
C41 N5 C28 Lu1 177.2(6) . . . . ?
N4 C28 C29 C30 -80.0(8) . . . . ?
N5 C28 C29 C30 97.9(8) . . . . ?
C28 C29 C30 C35 -2.3(12) . . . . ?
C28 C29 C30 C31 -179.5(7) . . . . ?
C35 C30 C31 C32 -2.5(10) . . . . ?
C29 C30 C31 C32 174.8(7) . . . . ?
C35 C30 C31 N6 178.0(6) . . . . ?
C29 C30 C31 N6 -4.6(9) . . . . ?
C36 N6 C31 C30 -90.6(7) . . . . ?
C37 N6 C31 C30 144.4(8) . . . . ?
C36 N6 C31 C32 90.0(7) . . . . ?
C37 N6 C31 C32 -35.0(9) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
N6 C31 C32 C33 -179.5(6) . . . . ?
C31 C32 C33 C34 2.1(11) . . . . ?
C32 C33 C34 C35 -3.6(13) . . . . ?
C31 C30 C35 C34 0.9(13) . . . . ?
C29 C30 C35 C34 -176.3(9) . . . . ?
C33 C34 C35 C30 2.2(15) . . . . ?
C28 N4 C38 C39 -95.0(8) . . . . ?
Lu1 N4 C38 C39 92.1(8) . . . . ?
C28 N4 C38 C40 144.4(7) . . . . ?
Lu1 N4 C38 C40 -28.5(10) . . . . ?
C28 N5 C41 C42 -56.0(10) . . . . ?
Lu1 N5 C41 C42 119.6(8) . . . . ?
C28 N5 C41 C43 72.4(8) . . . . ?
Lu1 N5 C41 C43 -112.0(8) . . . . ?
C49 N8 C44 N7 -178.7(6) . . . . ?
Lu1 N8 C44 N7 0.6(6) . . . . ?
C49 N8 C44 C45 0.4(10) . . . . ?
Lu1 N8 C44 C45 179.8(6) . . . . ?
C49 N8 C44 Lu1 -179.3(6) . . . . ?
C46 N7 C44 N8 -177.7(7) . . . . ?
Lu1 N7 C44 N8 -0.6(6) . . . . ?
C46 N7 C44 C45 3.1(12) . . . . ?
Lu1 N7 C44 C45 -179.8(6) . . . . ?
C46 N7 C44 Lu1 -177.1(9) . . . . ?
C44 N7 C46 C48 -153.5(10) . . . . ?
Lu1 N7 C46 C48 31.3(16) . . . . ?
C44 N7 C46 C47 82.7(10) . . . . ?
Lu1 N7 C46 C47 -92.4(11) . . . . ?
C44 N8 C49 C51 76.8(9) . . . . ?
Lu1 N8 C49 C51 -102.1(9) . . . . ?
C44 N8 C49 C50 -57.5(10) . . . . ?
Lu1 N8 C49 C50 123.6(7) . . . . ?
C1 N2 C52 C57 74.0(11) . . . . ?
Lu1 N2 C52 C57 -58.7(14) . . . . ?
C1 N2 C52 C53 -119.6(10) . . . . ?
Lu1 N2 C52 C53 107.7(11) . . . . ?
C57 C52 C53 C54 -7.7(17) . . . . ?
N2 C52 C53 C54 -174.4(10) . . . . ?
C57 C52 C53 C58 170.4(11) . . . . ?
N2 C52 C53 C58 3.7(17) . . . . ?
C52 C53 C54 C55 3.3(19) . . . . ?
C58 C53 C54 C55 -174.9(12) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C57 -1.4(19) . . . . ?
C55 C56 C57 C52 -3.2(17) . . . . ?
C55 C56 C57 C61 177.8(11) . . . . ?
C53 C52 C57 C56 7.6(16) . . . . ?
N2 C52 C57 C56 174.4(10) . . . . ?
C53 C52 C57 C61 -173.5(10) . . . . ?
N2 C52 C57 C61 -6.7(16) . . . . ?
C54 C53 C58 C59 61.8(16) . . . . ?
C52 C53 C58 C59 -116.4(15) . . . . ?
C54 C53 C58 C60 -60.7(18) . . . . ?
C52 C53 C58 C60 121.1(16) . . . . ?
C56 C57 C61 C62 75.1(16) . . . . ?
C52 C57 C61 C62 -103.9(14) . . . . ?
C56 C57 C61 C63 -48.5(16) . . . . ?
C52 C57 C61 C63 132.5(13) . . . . ?
C1 N2 C52' C53' -98.3(11) . . . . ?
Lu1 N2 C52' C53' 105.3(8) . . . . ?
C1 N2 C52' C57' 73.6(12) . . . . ?
Lu1 N2 C52' C57' -82.9(10) . . . . ?
C57' C52' C53' C54' 0.0 . . . . ?
N2 C52' C53' C54' 171.7(12) . . . . ?
C57' C52' C53' C58' 177.0(17) . . . . ?
N2 C52' C53' C58' -11.3(16) . . . . ?
C52' C53' C54' C55' 0.0 . . . . ?
C58' C53' C54' C55' -177.3(15) . . . . ?
C53' C54' C55' C56' 0.0 . . . . ?
C54' C55' C56' C57' 0.0 . . . . ?
C55' C56' C57' C52' 0.0 . . . . ?
C55' C56' C57' C61' 175.4(13) . . . . ?
C53' C52' C57' C56' 0.0 . . . . ?
N2 C52' C57' C56' -172.0(12) . . . . ?
C53' C52' C57' C61' -175.0(15) . . . . ?
N2 C52' C57' C61' 13.0(15) . . . . ?
C52' C53' C58' C60' 117.6(19) . . . . ?
C54' C53' C58' C60' -65(2) . . . . ?
C52' C53' C58' C59' -118.3(16) . . . . ?
C54' C53' C58' C59' 58.9(17) . . . . ?
C56' C57' C61' C63' -57.4(14) . . . . ?
C52' C57' C61' C63' 117.8(14) . . . . ?
C56' C57' C61' C62' 65.8(16) . . . . ?
C52' C57' C61' C62' -119.0(14) . . . . ?

_refine_diff_density_max         1.181
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.075


# start Validation Reply Form
_vrf_PLAT242_ga_90918a_a         
;
PROBLEM:Low 'MainMol' Ueq as Compared to Neighbors of Lu1 Check
RESPONSE: Although a RIGU command was applied to all light atoms, it was not
possible to refine this disorder because of the low quality of the data.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2133398'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H126 Lu2 N8 O S4'
_chemical_formula_weight         1958.28

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'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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'

_cell_length_a                   22.8411(6)
_cell_length_b                   16.4502(4)
_cell_length_c                   30.0192(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.0260(10)
_cell_angle_gamma                90
_cell_volume                     11236.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6151
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      28.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.835
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135456
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         57.074
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22991
_reflns_number_gt                19468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+23.4138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22991
_refine_ls_number_parameters     1362
_refine_ls_number_restraints     545
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1607
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.66515(2) 0.11825(2) 0.72664(2) 0.02136(9) Uani 1 1 d . . . . .
Lu2 Lu 0.78359(2) 0.19990(2) 0.80072(2) 0.02454(9) Uani 1 1 d . . . . .
S1 S 0.66986(5) 0.16978(7) 0.81282(4) 0.0474(2) Uani 1 1 d . . . . .
S2 S 0.64119(6) 0.00157(7) 0.78070(4) 0.0537(3) Uani 1 1 d . . . . .
S3 S 0.74091(5) 0.24846(7) 0.71595(4) 0.0550(3) Uani 1 1 d . . . . .
S4 S 0.78229(6) 0.08234(8) 0.73769(4) 0.0558(3) Uani 1 1 d . . . . .
O1 O 0.75279(15) 0.3283(2) 0.82018(14) 0.0646(9) Uani 1 1 d . . . . .
N1 N 0.57777(16) 0.1554(2) 0.68894(11) 0.0439(8) Uani 1 1 d . . . . .
N2 N 0.63534(16) 0.0633(2) 0.65987(11) 0.0438(8) Uani 1 1 d . . . . .
N3 N 0.53896(16) 0.0839(2) 0.62224(12) 0.0464(8) Uani 1 1 d . . . . .
N4 N 0.82814(17) 0.1379(2) 0.86269(12) 0.0484(9) Uani 1 1 d . . . . .
N5 N 0.87983(19) 0.2188(3) 0.82169(15) 0.0621(11) Uani 1 1 d . . . . .
N6 N 0.9281(2) 0.1703(3) 0.89109(17) 0.0723(13) Uani 1 1 d D . . . .
N7 N 0.5901(3) 0.0640(4) 0.94998(17) 0.0923(18) Uani 1 1 d . . . . .
C1 C 0.58186(19) 0.1013(2) 0.65558(13) 0.0410(9) Uani 1 1 d . . . . .
C2 C 0.5296(2) 0.2039(3) 0.69978(14) 0.0444(9) Uani 1 1 d . . . . .
C3 C 0.5267(2) 0.2854(3) 0.68417(15) 0.0503(10) Uani 1 1 d . . . . .
C4 C 0.4816(3) 0.3346(3) 0.69610(17) 0.0610(13) Uani 1 1 d . . . . .
H4 H 0.4794 0.3893 0.6859 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4390(3) 0.3054(3) 0.72293(19) 0.0672(14) Uani 1 1 d . . . . .
H5 H 0.4077 0.3396 0.7301 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4427(2) 0.2279(3) 0.73858(17) 0.0591(12) Uani 1 1 d . . . . .
H6 H 0.4142 0.2088 0.7573 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4880(2) 0.1751(3) 0.72770(15) 0.0493(10) Uani 1 1 d . . . . .
C8 C 0.5719(3) 0.3185(3) 0.65556(17) 0.0601(13) Uani 1 1 d . . . . .
H8 H 0.5965 0.2720 0.6466 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6121(3) 0.3788(5) 0.6811(2) 0.090(2) Uani 1 1 d . . . . .
H9A H 0.5894 0.4268 0.6884 0.135 Uiso 1 1 calc R U . . .
H9B H 0.6434 0.3951 0.6626 0.135 Uiso 1 1 calc R U . . .
H9C H 0.6294 0.3536 0.7087 0.135 Uiso 1 1 calc R U . . .
C10 C 0.5453(4) 0.3590(6) 0.6134(2) 0.124(4) Uani 1 1 d . . . . .
H10A H 0.5155 0.3232 0.5983 0.185 Uiso 1 1 calc R U . . .
H10B H 0.5761 0.3698 0.5934 0.185 Uiso 1 1 calc R U . . .
H10C H 0.5269 0.4104 0.6210 0.185 Uiso 1 1 calc R U . . .
C11 C 0.4896(2) 0.0903(3) 0.74784(16) 0.0523(11) Uani 1 1 d . . . . .
H11 H 0.5237 0.0608 0.7368 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4993(3) 0.0946(4) 0.79839(18) 0.0657(14) Uani 1 1 d . . . . .
H12A H 0.5372 0.1207 0.8070 0.099 Uiso 1 1 calc R U . . .
H12B H 0.4994 0.0395 0.8108 0.099 Uiso 1 1 calc R U . . .
H12C H 0.4677 0.1263 0.8100 0.099 Uiso 1 1 calc R U . . .
C13 C 0.4341(3) 0.0420(4) 0.7334(2) 0.0706(15) Uani 1 1 d . . . . .
H13A H 0.4385 -0.0139 0.7445 0.106 Uiso 1 1 calc R U . . .
H13B H 0.4280 0.0414 0.7006 0.106 Uiso 1 1 calc R U . . .
H13C H 0.4002 0.0674 0.7457 0.106 Uiso 1 1 calc R U . . .
C14 C 0.5402(2) 0.0066(3) 0.59726(15) 0.0488(10) Uani 1 1 d . . . . .
H14A H 0.5809 -0.0147 0.6000 0.059 Uiso 1 1 calc R U . . .
H14B H 0.5292 0.0176 0.5652 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4998(2) -0.0580(3) 0.61283(15) 0.0491(10) Uani 1 1 d . . . . .
C16 C 0.5025(2) -0.0829(3) 0.65699(17) 0.0606(12) Uani 1 1 d . . . . .
H16 H 0.5276 -0.0551 0.6789 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4690(3) -0.1481(4) 0.6697(2) 0.0717(15) Uani 1 1 d . . . . .
H17 H 0.4713 -0.1648 0.7001 0.086 Uiso 1 1 calc R U . . .
C18 C 0.4324(3) -0.1887(4) 0.6378(3) 0.0795(18) Uani 1 1 d . . . . .
H18 H 0.4095 -0.2334 0.6463 0.095 Uiso 1 1 calc R U . . .
C19 C 0.4293(3) -0.1647(4) 0.5945(2) 0.0730(16) Uani 1 1 d . . . . .
H19 H 0.4045 -0.1933 0.5728 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4620(2) -0.0982(3) 0.58123(18) 0.0590(12) Uani 1 1 d . . . . .
H20 H 0.4585 -0.0808 0.5509 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4816(2) 0.1256(3) 0.61833(16) 0.0527(11) Uani 1 1 d . . . . .
H21A H 0.4874 0.1827 0.6281 0.063 Uiso 1 1 calc R U . . .
H21B H 0.4557 0.0993 0.6389 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4512(2) 0.1250(3) 0.57204(18) 0.0627(14) Uani 1 1 d . . . . .
C23 C 0.3961(3) 0.0848(5) 0.5658(3) 0.097(2) Uani 1 1 d . . . . .
H23 H 0.3803 0.0592 0.5905 0.116 Uiso 1 1 calc R U . . .
C24 C 0.3652(4) 0.0824(6) 0.5244(4) 0.124(3) Uani 1 1 d . U . . .
H24 H 0.3287 0.0545 0.5202 0.149 Uiso 1 1 calc R U . . .
C25 C 0.3873(5) 0.1199(7) 0.4900(3) 0.122(4) Uani 1 1 d . U . . .
H25 H 0.3656 0.1178 0.4615 0.147 Uiso 1 1 calc R U . . .
C26 C 0.4396(5) 0.1613(6) 0.4938(3) 0.116(3) Uani 1 1 d . U . . .
H26 H 0.4534 0.1876 0.4685 0.139 Uiso 1 1 calc R U . . .
C27 C 0.4736(3) 0.1641(5) 0.5370(2) 0.091(2) Uani 1 1 d . . . . .
H27 H 0.5101 0.1922 0.5409 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6684(2) 0.0295(3) 0.62632(14) 0.0497(10) Uani 1 1 d . . . . .
C29 C 0.6904(2) -0.0499(3) 0.63282(16) 0.0573(12) Uani 1 1 d . . . . .
C30 C 0.7305(3) -0.0793(4) 0.6045(2) 0.0756(17) Uani 1 1 d . . . . .
H30 H 0.7466 -0.1321 0.6095 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7475(3) -0.0338(5) 0.5696(2) 0.0785(18) Uani 1 1 d . . . . .
H31 H 0.7748 -0.0552 0.5506 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7249(3) 0.0426(4) 0.56233(19) 0.0727(16) Uani 1 1 d . . . . .
H32 H 0.7366 0.0738 0.5380 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6845(2) 0.0760(3) 0.59018(16) 0.0580(12) Uani 1 1 d . . . . .
C34 C 0.6611(2) 0.1600(3) 0.57918(16) 0.0599(12) Uani 1 1 d . . . . .
H34 H 0.6301 0.1717 0.5998 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6324(3) 0.1663(5) 0.5315(2) 0.0830(18) Uani 1 1 d . . . . .
H35A H 0.6624 0.1600 0.5103 0.125 Uiso 1 1 calc R U . . .
H35B H 0.6135 0.2195 0.5272 0.125 Uiso 1 1 calc R U . . .
H35C H 0.6028 0.1233 0.5263 0.125 Uiso 1 1 calc R U . . .
C36 C 0.7090(3) 0.2244(5) 0.5877(2) 0.088(2) Uani 1 1 d . . . . .
H36A H 0.7247 0.2223 0.6191 0.131 Uiso 1 1 calc R U . . .
H36B H 0.6924 0.2783 0.5809 0.131 Uiso 1 1 calc R U . . .
H36C H 0.7407 0.2137 0.5685 0.131 Uiso 1 1 calc R U . . .
C37 C 0.6712(3) -0.1051(3) 0.66934(19) 0.0704(16) Uani 1 1 d . . . . .
H37 H 0.6433 -0.0738 0.6866 0.084 Uiso 1 1 calc R U . . .
C38 C 0.6384(3) -0.1802(4) 0.6494(2) 0.0867(19) Uani 1 1 d . . . . .
H38A H 0.6058 -0.1627 0.6283 0.130 Uiso 1 1 calc R U . . .
H38B H 0.6231 -0.2118 0.6735 0.130 Uiso 1 1 calc R U . . .
H38C H 0.6655 -0.2139 0.6338 0.130 Uiso 1 1 calc R U . . .
C39 C 0.7235(4) -0.1309(4) 0.7021(2) 0.099(3) Uani 1 1 d . . . . .
H39A H 0.7547 -0.1534 0.6854 0.148 Uiso 1 1 calc R U . . .
H39B H 0.7106 -0.1722 0.7227 0.148 Uiso 1 1 calc R U . . .
H39C H 0.7385 -0.0835 0.7193 0.148 Uiso 1 1 calc R U . . .
C40 C 0.8806(2) 0.1736(3) 0.86007(17) 0.0534(11) Uani 1 1 d . . . . .
C41 C 0.8096(2) 0.0790(3) 0.89359(15) 0.0514(11) Uani 1 1 d . . . . .
C42 C 0.7840(2) 0.1025(4) 0.93257(16) 0.0617(13) Uani 1 1 d . . . . .
C43 C 0.7591(3) 0.0431(5) 0.9576(2) 0.0743(16) Uani 1 1 d . . . . .
H43 H 0.7403 0.0589 0.9833 0.089 Uiso 1 1 calc R U . . .
C44 C 0.7605(3) -0.0371(5) 0.9467(2) 0.087(2) Uani 1 1 d . . . . .
H44 H 0.7434 -0.0766 0.9646 0.105 Uiso 1 1 calc R U . . .
C45 C 0.7873(3) -0.0607(4) 0.9089(2) 0.0745(16) Uani 1 1 d . . . . .
H45 H 0.7889 -0.1167 0.9015 0.089 Uiso 1 1 calc R U . . .
C46 C 0.8118(2) -0.0043(3) 0.88169(17) 0.0605(13) Uani 1 1 d . . . . .
C47 C 0.7819(3) 0.1895(4) 0.94866(19) 0.0709(16) Uani 1 1 d . . . . .
H47 H 0.8064 0.2224 0.9293 0.085 Uiso 1 1 calc R U . . .
C48 C 0.7188(3) 0.2232(5) 0.9418(2) 0.088(2) Uani 1 1 d . . . . .
H48A H 0.7051 0.2211 0.9100 0.132 Uiso 1 1 calc R U . . .
H48B H 0.7184 0.2796 0.9523 0.132 Uiso 1 1 calc R U . . .
H48C H 0.6929 0.1902 0.9589 0.132 Uiso 1 1 calc R U . . .
C49 C 0.8075(4) 0.2019(6) 0.9967(2) 0.106(3) Uani 1 1 d . . . . .
H49A H 0.7837 0.1723 1.0170 0.160 Uiso 1 1 calc R U . . .
H49B H 0.8073 0.2600 1.0040 0.160 Uiso 1 1 calc R U . . .
H49C H 0.8479 0.1815 1.0002 0.160 Uiso 1 1 calc R U . . .
C50 C 0.8408(3) -0.0331(3) 0.84115(19) 0.0674(14) Uani 1 1 d . . . . .
H50 H 0.8518 0.0158 0.8239 0.081 Uiso 1 1 calc R U . . .
C51 C 0.7996(3) -0.0857(4) 0.8104(2) 0.090(2) Uani 1 1 d . . . . .
H51A H 0.7911 -0.1363 0.8258 0.135 Uiso 1 1 calc R U . . .
H51B H 0.8184 -0.0983 0.7831 0.135 Uiso 1 1 calc R U . . .
H51C H 0.7628 -0.0562 0.8026 0.135 Uiso 1 1 calc R U . . .
C52 C 0.8964(3) -0.0803(5) 0.8550(2) 0.095(2) Uani 1 1 d . . . . .
H52A H 0.9245 -0.0448 0.8722 0.142 Uiso 1 1 calc R U . . .
H52B H 0.9138 -0.0998 0.8283 0.142 Uiso 1 1 calc R U . . .
H52C H 0.8869 -0.1268 0.8735 0.142 Uiso 1 1 calc R U . . .
C53 C 0.9291(2) 0.1167(4) 0.92999(18) 0.0650(14) Uani 1 1 d . . . . .
H53A H 0.9091 0.0652 0.9209 0.078 Uiso 1 1 calc R U . . .
H53B H 0.9064 0.1426 0.9528 0.078 Uiso 1 1 calc R U . . .
C54 C 0.9895(3) 0.0979(4) 0.9506(2) 0.0770(17) Uani 1 1 d . . . . .
C55 C 1.0075(4) 0.1225(6) 0.9925(3) 0.114(3) Uani 1 1 d D . . . .
H55 H 0.9822 0.1537 1.0093 0.137 Uiso 1 1 calc R U . . .
C56 C 1.0666(5) 0.1001(7) 1.0118(3) 0.138(4) Uani 1 1 d D U . . .
H56 H 1.0809 0.1172 1.0409 0.166 Uiso 1 1 calc R U . . .
C57 C 1.1002(6) 0.0537(8) 0.9860(5) 0.160(5) Uani 1 1 d D U . . .
H57 H 1.1383 0.0383 0.9984 0.192 Uiso 1 1 calc R U . . .
C58 C 1.0828(4) 0.0282(8) 0.9439(5) 0.169(5) Uani 1 1 d D U . . .
H58 H 1.1076 -0.0029 0.9267 0.203 Uiso 1 1 calc R U . . .
C59 C 1.0272(3) 0.0500(6) 0.9280(4) 0.123(3) Uani 1 1 d . . . . .
H59 H 1.0132 0.0309 0.8992 0.147 Uiso 1 1 calc R U . . .
C60 C 0.9744(4) 0.2319(8) 0.8906(5) 0.104(4) Uani 0.820(8) 1 d . U P A 1
H60A H 0.9734 0.2579 0.8608 0.125 Uiso 0.820(8) 1 calc R U P A 1
H60B H 1.0135 0.2069 0.8975 0.125 Uiso 0.820(8) 1 calc R U P A 1
C61 C 0.9623(6) 0.2949(7) 0.9263(4) 0.116(4) Uani 0.820(8) 1 d D U P A 1
C62 C 0.9078(7) 0.3340(9) 0.9263(5) 0.133(5) Uani 0.820(8) 1 d D U P A 1
H62 H 0.8772 0.3168 0.9049 0.160 Uiso 0.820(8) 1 calc R U P A 1
C63 C 0.8953(8) 0.3959(10) 0.9553(5) 0.173(5) Uani 0.820(8) 1 d D U P A 1
H63 H 0.8581 0.4221 0.9532 0.208 Uiso 0.820(8) 1 calc R U P A 1
C64 C 0.9407(9) 0.4185(13) 0.9883(7) 0.220(7) Uani 0.820(8) 1 d D U P A 1
H64 H 0.9352 0.4573 1.0109 0.264 Uiso 0.820(8) 1 calc R U P A 1
C65 C 0.9946(11) 0.3786(15) 0.9847(8) 0.241(8) Uani 0.820(8) 1 d D U P A 1
H65 H 1.0265 0.3972 1.0044 0.289 Uiso 0.820(8) 1 calc R U P A 1
C66 C 1.0070(7) 0.3179(10) 0.9571(6) 0.186(7) Uani 0.820(8) 1 d D U P A 1
H66 H 1.0445 0.2924 0.9589 0.223 Uiso 0.820(8) 1 calc R U P A 1
C60' C 0.9568(18) 0.2468(18) 0.9088(13) 0.067(10) Uani 0.180(8) 1 d D U P A 2
H60C H 0.9728 0.2739 0.8830 0.080 Uiso 0.180(8) 1 calc R U P A 2
H60D H 0.9911 0.2299 0.9292 0.080 Uiso 0.180(8) 1 calc R U P A 2
C61' C 0.9240(15) 0.315(4) 0.9344(13) 0.097(13) Uani 0.180(8) 1 d D U P A 2
C62' C 0.926(3) 0.394(3) 0.917(2) 0.130(19) Uani 0.180(8) 1 d D U P A 2
H62' H 0.9477 0.4033 0.8917 0.156 Uiso 0.180(8) 1 calc R U P A 2
C63' C 0.8978(19) 0.460(2) 0.9352(13) 0.098(12) Uani 0.180(8) 1 d D U P A 2
H63' H 0.8956 0.5121 0.9215 0.117 Uiso 0.180(8) 1 calc R U P A 2
C64' C 0.873(2) 0.443(3) 0.9756(14) 0.106(14) Uani 0.180(8) 1 d D U P A 2
H64' H 0.8563 0.4870 0.9909 0.127 Uiso 0.180(8) 1 calc R U P A 2
C65' C 0.870(2) 0.366(2) 0.9943(18) 0.127(13) Uani 0.180(8) 1 d D U P A 2
H65' H 0.8529 0.3577 1.0215 0.152 Uiso 0.180(8) 1 calc R U P A 2
C66' C 0.894(2) 0.300(3) 0.9724(15) 0.122(12) Uani 0.180(8) 1 d D U P A 2
H66' H 0.8902 0.2456 0.9830 0.147 Uiso 0.180(8) 1 calc R U P A 2
C67 C 0.9355(5) 0.2576(7) 0.8073(5) 0.073(3) Uani 0.572(5) 1 d D U P B 1
C68 C 0.9390(6) 0.3411(8) 0.7985(6) 0.088(4) Uani 0.572(5) 1 d D U P B 1
C69 C 0.9895(6) 0.3712(9) 0.7824(6) 0.102(4) Uani 0.572(5) 1 d . U P B 1
H69 H 0.9919 0.4273 0.7754 0.123 Uiso 0.572(5) 1 calc R U P B 1
C70 C 1.0385(7) 0.3189(11) 0.7761(7) 0.130(6) Uani 0.572(5) 1 d . U P B 1
H70 H 1.0749 0.3400 0.7680 0.156 Uiso 0.572(5) 1 calc R U P B 1
C71 C 1.0305(6) 0.2373(10) 0.7821(6) 0.106(4) Uani 0.572(5) 1 d . U P B 1
H71 H 1.0606 0.2010 0.7747 0.128 Uiso 0.572(5) 1 calc R U P B 1
C72 C 0.9812(5) 0.2055(8) 0.7983(5) 0.080(3) Uani 0.572(5) 1 d . U P B 1
C73 C 0.8896(9) 0.3988(12) 0.8069(8) 0.095(5) Uani 0.572(5) 1 d D U P B 1
H73 H 0.8614 0.3691 0.8247 0.114 Uiso 0.572(5) 1 calc R U P B 1
C74 C 0.8567(7) 0.4190(9) 0.7584(5) 0.074(4) Uani 0.572(5) 1 d . U P B 1
H74A H 0.8843 0.4455 0.7398 0.110 Uiso 0.572(5) 1 calc R U P B 1
H74B H 0.8235 0.4554 0.7619 0.110 Uiso 0.572(5) 1 calc R U P B 1
H74C H 0.8424 0.3685 0.7440 0.110 Uiso 0.572(5) 1 calc R U P B 1
C75 C 0.9060(10) 0.4786(12) 0.8310(10) 0.164(10) Uani 0.572(5) 1 d D U P B 1
H75A H 0.9309 0.4672 0.8585 0.246 Uiso 0.572(5) 1 calc R U P B 1
H75B H 0.8702 0.5065 0.8384 0.246 Uiso 0.572(5) 1 calc R U P B 1
H75C H 0.9274 0.5134 0.8115 0.246 Uiso 0.572(5) 1 calc R U P B 1
C76 C 0.9766(6) 0.1132(9) 0.7993(6) 0.079(4) Uani 0.572(5) 1 d . U P B 1
H76 H 0.9514 0.0984 0.8237 0.095 Uiso 0.572(5) 1 calc R U P B 1
C77 C 1.0327(11) 0.0613(19) 0.8054(9) 0.085(5) Uani 0.572(5) 1 d . U P B 1
H77A H 1.0531 0.0633 0.7779 0.128 Uiso 0.572(5) 1 calc R U P B 1
H77B H 1.0223 0.0049 0.8116 0.128 Uiso 0.572(5) 1 calc R U P B 1
H77C H 1.0587 0.0826 0.8304 0.128 Uiso 0.572(5) 1 calc R U P B 1
C78 C 0.9466(6) 0.0836(9) 0.7564(6) 0.093(4) Uani 0.572(5) 1 d . U P B 1
H78A H 0.9123 0.1179 0.7479 0.139 Uiso 0.572(5) 1 calc R U P B 1
H78B H 0.9338 0.0273 0.7600 0.139 Uiso 0.572(5) 1 calc R U P B 1
H78C H 0.9739 0.0862 0.7330 0.139 Uiso 0.572(5) 1 calc R U P B 1
C67' C 0.9247(7) 0.2294(8) 0.7916(5) 0.054(3) Uani 0.428(5) 1 d D U P B 2
C68' C 0.9286(6) 0.3103(9) 0.7761(5) 0.067(4) Uani 0.428(5) 1 d D U P B 2
C69' C 0.9659(7) 0.3247(10) 0.7429(5) 0.079(4) Uani 0.428(5) 1 d . U P B 2
H69' H 0.9689 0.3788 0.7321 0.095 Uiso 0.428(5) 1 calc R U P B 2
C70' C 0.9983(8) 0.2660(12) 0.7249(6) 0.093(5) Uani 0.428(5) 1 d . U P B 2
H70' H 1.0228 0.2791 0.7020 0.111 Uiso 0.428(5) 1 calc R U P B 2
C71' C 0.9954(7) 0.1893(12) 0.7399(5) 0.092(5) Uani 0.428(5) 1 d D U P B 2
H71' H 1.0190 0.1486 0.7280 0.110 Uiso 0.428(5) 1 calc R U P B 2
C72' C 0.9579(6) 0.1681(8) 0.7732(5) 0.070(4) Uani 0.428(5) 1 d D U P B 2
C73' C 0.8964(9) 0.3802(11) 0.7966(7) 0.063(4) Uani 0.428(5) 1 d D U P B 2
H73' H 0.8736 0.3542 0.8197 0.075 Uiso 0.428(5) 1 calc R U P B 2
C74' C 0.8549(16) 0.4415(19) 0.7737(12) 0.145(12) Uani 0.428(5) 1 d D U P B 2
H74D H 0.8487 0.4861 0.7944 0.218 Uiso 0.428(5) 1 calc R U P B 2
H74E H 0.8172 0.4152 0.7646 0.218 Uiso 0.428(5) 1 calc R U P B 2
H74F H 0.8719 0.4630 0.7472 0.218 Uiso 0.428(5) 1 calc R U P B 2
C75' C 0.9368(10) 0.4412(12) 0.8223(7) 0.098(6) Uani 0.428(5) 1 d D U P B 2
H75D H 0.9375 0.4920 0.8053 0.148 Uiso 0.428(5) 1 calc R U P B 2
H75E H 0.9766 0.4187 0.8267 0.148 Uiso 0.428(5) 1 calc R U P B 2
H75F H 0.9222 0.4520 0.8515 0.148 Uiso 0.428(5) 1 calc R U P B 2
C76' C 0.9590(8) 0.0817(9) 0.7887(5) 0.068(5) Uani 0.428(5) 1 d D U P B 2
H76' H 0.9311 0.0778 0.8125 0.082 Uiso 0.428(5) 1 calc R U P B 2
C77' C 1.0200(14) 0.066(4) 0.8111(15) 0.135(16) Uani 0.428(5) 1 d D U P B 2
H77D H 1.0207 0.0128 0.8260 0.203 Uiso 0.428(5) 1 calc R U P B 2
H77E H 1.0303 0.1084 0.8332 0.203 Uiso 0.428(5) 1 calc R U P B 2
H77F H 1.0485 0.0658 0.7885 0.203 Uiso 0.428(5) 1 calc R U P B 2
C78' C 0.9360(6) 0.0267(12) 0.7515(5) 0.072(4) Uani 0.428(5) 1 d D U P B 2
H78D H 0.8949 0.0403 0.7425 0.108 Uiso 0.428(5) 1 calc R U P B 2
H78E H 0.9387 -0.0299 0.7617 0.108 Uiso 0.428(5) 1 calc R U P B 2
H78F H 0.9595 0.0338 0.7259 0.108 Uiso 0.428(5) 1 calc R U P B 2
C79 C 0.6515(2) 0.0673(3) 0.82696(15) 0.0494(10) Uani 1 1 d . . . . .
C80 C 0.6427(2) 0.0533(3) 0.86965(16) 0.0570(12) Uani 1 1 d . . . . .
H80 H 0.6471 0.0997 0.8885 0.068 Uiso 1 1 calc R U . . .
C81 C 0.6273(3) -0.0220(4) 0.89237(17) 0.0673(15) Uani 1 1 d . . . . .
C82 C 0.6038(3) -0.0147(5) 0.93464(19) 0.0784(18) Uani 1 1 d . . . . .
C83 C 0.5988(4) -0.0862(6) 0.9596(2) 0.100(3) Uani 1 1 d . . . . .
H83 H 0.5855 -0.0825 0.9886 0.121 Uiso 1 1 calc R U . . .
C84 C 0.6121(4) -0.1594(6) 0.9437(3) 0.105(3) Uani 1 1 d . . . . .
H84 H 0.6085 -0.2060 0.9620 0.126 Uiso 1 1 calc R U . . .
C85 C 0.6307(4) -0.1691(4) 0.9019(3) 0.095(2) Uani 1 1 d . . . . .
H85 H 0.6374 -0.2216 0.8902 0.114 Uiso 1 1 calc R U . . .
C86 C 0.6395(3) -0.0987(4) 0.8767(2) 0.0722(16) Uani 1 1 d . . . . .
H86 H 0.6543 -0.1040 0.8483 0.087 Uiso 1 1 calc R U . . .
C87 C 0.5374(4) 0.1000(6) 0.9250(3) 0.106(3) Uani 1 1 d . . . . .
H87A H 0.5408 0.0949 0.8928 0.159 Uiso 1 1 calc R U . . .
H87B H 0.5346 0.1577 0.9329 0.159 Uiso 1 1 calc R U . . .
H87C H 0.5022 0.0714 0.9329 0.159 Uiso 1 1 calc R U . . .
C88 C 0.5880(5) 0.0755(7) 0.9982(2) 0.134(4) Uani 1 1 d . . . . .
H88A H 0.5548 0.0448 1.0083 0.201 Uiso 1 1 calc R U . . .
H88B H 0.5829 0.1334 1.0045 0.201 Uiso 1 1 calc R U . . .
H88C H 0.6247 0.0560 1.0139 0.201 Uiso 1 1 calc R U . . .
C89 C 0.7917(2) 0.1710(3) 0.70442(17) 0.0587(12) Uani 1 1 d . . . . .
C90 C 0.8277(7) 0.1883(10) 0.6706(6) 0.067(4) Uani 0.572(5) 1 d . U P B 1
H90 H 0.8259 0.2418 0.6586 0.081 Uiso 0.572(5) 1 calc R U P B 1
C91 C 0.8693(5) 0.1297(8) 0.6511(3) 0.075(3) Uani 0.572(5) 1 d . U P B 1
C92 C 0.9168(9) 0.1615(16) 0.6290(8) 0.087(5) Uani 0.572(5) 1 d D U P B 1
C93 C 0.9593(12) 0.1107(17) 0.6113(11) 0.124(6) Uani 0.572(5) 1 d D U P B 1
H93 H 0.9939 0.1318 0.6002 0.149 Uiso 0.572(5) 1 calc R U P B 1
C94 C 0.9478(8) 0.0333(13) 0.6115(6) 0.125(6) Uani 0.572(5) 1 d . U P B 1
H94 H 0.9744 -0.0018 0.5982 0.150 Uiso 0.572(5) 1 calc R U P B 1
C95 C 0.8978(7) -0.0046(11) 0.6304(5) 0.109(5) Uani 0.572(5) 1 d . U P B 1
H95 H 0.8919 -0.0618 0.6293 0.131 Uiso 0.572(5) 1 calc R U P B 1
C96 C 0.8591(5) 0.0472(8) 0.6500(3) 0.077(3) Uani 0.572(5) 1 d . U P B 1
H96 H 0.8257 0.0255 0.6626 0.093 Uiso 0.572(5) 1 calc R U P B 1
N8 N 0.9233(6) 0.2501(11) 0.6301(5) 0.106(4) Uani 0.572(5) 1 d D U P B 1
C97 C 0.9541(14) 0.2786(19) 0.5919(10) 0.183(13) Uani 0.572(5) 1 d D U P B 1
H97A H 0.9252 0.2975 0.5680 0.275 Uiso 0.572(5) 1 calc R U P B 1
H97B H 0.9769 0.2338 0.5807 0.275 Uiso 0.572(5) 1 calc R U P B 1
H97C H 0.9805 0.3234 0.6015 0.275 Uiso 0.572(5) 1 calc R U P B 1
C98 C 0.9461(8) 0.2815(11) 0.6720(7) 0.134(6) Uani 0.572(5) 1 d . U P B 1
H98A H 0.9189 0.2691 0.6946 0.201 Uiso 0.572(5) 1 calc R U P B 1
H98B H 0.9508 0.3405 0.6697 0.201 Uiso 0.572(5) 1 calc R U P B 1
H98C H 0.9844 0.2565 0.6806 0.201 Uiso 0.572(5) 1 calc R U P B 1
C90' C 0.8384(10) 0.1637(13) 0.6819(7) 0.068(5) Uani 0.428(5) 1 d D U P B 2
H90' H 0.8574 0.1124 0.6834 0.082 Uiso 0.428(5) 1 calc R U P B 2
C91' C 0.8642(6) 0.2262(10) 0.6545(5) 0.076(4) Uani 0.428(5) 1 d D U P B 2
C92' C 0.9083(8) 0.1994(13) 0.6268(7) 0.066(5) Uani 0.428(5) 1 d D U P B 2
C93' C 0.9387(11) 0.2558(13) 0.6016(9) 0.100(7) Uani 0.428(5) 1 d D U P B 2
H93' H 0.9665 0.2384 0.5819 0.120 Uiso 0.428(5) 1 calc R U P B 2
C94' C 0.9258(10) 0.3379(12) 0.6071(7) 0.103(6) Uani 0.428(5) 1 d D U P B 2
H94' H 0.9495 0.3769 0.5937 0.123 Uiso 0.428(5) 1 calc R U P B 2
C95' C 0.8805(9) 0.3662(13) 0.6310(6) 0.106(6) Uani 0.428(5) 1 d . U P B 2
H95' H 0.8695 0.4219 0.6312 0.127 Uiso 0.428(5) 1 calc R U P B 2
C96' C 0.8510(8) 0.3047(11) 0.6557(5) 0.087(5) Uani 0.428(5) 1 d . U P B 2
H96' H 0.8208 0.3215 0.6735 0.104 Uiso 0.428(5) 1 calc R U P B 2
N8' N 0.9208(8) 0.1149(11) 0.6239(6) 0.085(5) Uani 0.428(5) 1 d D U P B 2
C97' C 0.9809(15) 0.109(3) 0.609(2) 0.174(15) Uani 0.428(5) 1 d D U P B 2
H97D H 0.9830 0.1395 0.5814 0.261 Uiso 0.428(5) 1 calc R U P B 2
H97E H 0.9902 0.0515 0.6039 0.261 Uiso 0.428(5) 1 calc R U P B 2
H97F H 1.0093 0.1310 0.6323 0.261 Uiso 0.428(5) 1 calc R U P B 2
C98' C 0.8745(8) 0.0702(12) 0.5996(6) 0.104(6) Uani 0.428(5) 1 d D U P B 2
H98D H 0.8364 0.0916 0.6067 0.156 Uiso 0.428(5) 1 calc R U P B 2
H98E H 0.8775 0.0127 0.6080 0.156 Uiso 0.428(5) 1 calc R U P B 2
H98F H 0.8781 0.0756 0.5674 0.156 Uiso 0.428(5) 1 calc R U P B 2
C99 C 0.7060(3) 0.3767(3) 0.7954(2) 0.0804(18) Uani 0.25 1 d D . P C 1
H99A H 0.6724 0.3416 0.7848 0.096 Uiso 0.25 1 calc R U P C 1
H99B H 0.7211 0.4038 0.7693 0.096 Uiso 0.25 1 calc R U P C 1
C100 C 0.6846(16) 0.448(3) 0.8333(11) 0.083(9) Uani 0.25 1 d D U P C 1
H100 H 0.7015 0.5023 0.8282 0.099 Uiso 0.25 1 calc R U P C 1
H10D H 0.6413 0.4524 0.8326 0.099 Uiso 0.25 1 calc R U P C 1
C101 C 0.7115(11) 0.409(2) 0.8765(8) 0.077(9) Uani 0.25 1 d D U P C 1
H101 H 0.7228 0.4512 0.8992 0.092 Uiso 0.25 1 calc R U P C 1
H10E H 0.6832 0.3714 0.8888 0.092 Uiso 0.25 1 calc R U P C 1
C102 C 0.7654(4) 0.3633(5) 0.8639(3) 0.098(2) Uani 0.25 1 d D . P C 1
H102 H 0.7992 0.4009 0.8638 0.117 Uiso 0.25 1 calc R U P C 1
H10F H 0.7756 0.3199 0.8861 0.117 Uiso 0.25 1 calc R U P C 1
C199 C 0.7060(3) 0.3767(3) 0.7954(2) 0.0804(18) Uani 0.75 1 d D . P C 2
H19A H 0.7168 0.3902 0.7651 0.096 Uiso 0.75 1 calc R U P C 2
H19B H 0.6683 0.3466 0.7928 0.096 Uiso 0.75 1 calc R U P C 2
C200 C 0.7014(6) 0.4505(8) 0.8223(4) 0.091(4) Uani 0.75 1 d D U P C 2
H20A H 0.7224 0.4961 0.8092 0.109 Uiso 0.75 1 calc R U P C 2
H20B H 0.6597 0.4661 0.8234 0.109 Uiso 0.75 1 calc R U P C 2
C201 C 0.7281(7) 0.4317(9) 0.8672(5) 0.122(6) Uani 0.75 1 d D U P C 2
H20C H 0.7512 0.4788 0.8795 0.146 Uiso 0.75 1 calc R U P C 2
H20D H 0.6972 0.4194 0.8873 0.146 Uiso 0.75 1 calc R U P C 2
C202 C 0.7654(4) 0.3633(5) 0.8639(3) 0.098(2) Uani 0.75 1 d D . P C 2
H20E H 0.7581 0.3229 0.8873 0.117 Uiso 0.75 1 calc R U P C 2
H20F H 0.8071 0.3802 0.8682 0.117 Uiso 0.75 1 calc R U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N2 2.249(3) . ?
Lu1 N1 2.289(4) . ?
Lu1 S2 2.6024(12) . ?
Lu1 S1 2.7155(11) . ?
Lu1 S4 2.7317(13) . ?
Lu1 C1 2.745(4) . ?
Lu1 S3 2.7899(13) . ?
Lu1 Lu2 3.6075(4) . ?
Lu2 N5 2.255(4) . ?
Lu2 N4 2.281(4) . ?
Lu2 O1 2.317(3) . ?
Lu2 S1 2.7000(12) . ?
Lu2 S4 2.7039(12) . ?
Lu2 C40 2.753(5) . ?
Lu2 S3 2.7622(12) . ?
Lu2 C89 2.952(5) . ?
S1 C79 1.797(5) . ?
S2 C79 1.759(5) . ?
S3 C89 1.778(6) . ?
S4 C89 1.791(6) . ?
O1 C202 1.440(8) . ?
O1 C102 1.440(8) . ?
O1 C199 1.480(7) . ?
O1 C99 1.480(7) . ?
N1 C1 1.349(5) . ?
N1 C2 1.420(6) . ?
N2 C1 1.368(6) . ?
N2 C28 1.424(6) . ?
N3 C1 1.368(5) . ?
N3 C21 1.475(6) . ?
N3 C14 1.479(5) . ?
N4 C40 1.343(6) . ?
N4 C41 1.432(6) . ?
N5 C40 1.370(6) . ?
N5 C67' 1.435(14) . ?
N5 C67 1.518(14) . ?
N6 C40 1.367(6) . ?
N6 C53 1.461(7) . ?
N6 C60 1.467(11) . ?
N6 C60' 1.496(19) . ?
N7 C82 1.417(10) . ?
N7 C88 1.464(8) . ?
N7 C87 1.484(11) . ?
C2 C7 1.403(7) . ?
C2 C3 1.420(6) . ?
C3 C4 1.383(7) . ?
C3 C8 1.500(7) . ?
C4 C5 1.401(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(7) . ?
C6 H6 0.9500 . ?
C7 C11 1.520(7) . ?
C8 C10 1.511(8) . ?
C8 C9 1.514(8) . ?
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 C12 1.516(7) . ?
C11 C13 1.526(7) . ?
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 1.507(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(7) . ?
C15 C20 1.393(7) . ?
C16 C17 1.390(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.355(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.498(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.369(9) . ?
C22 C23 1.421(9) . ?
C23 C24 1.375(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.339(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.454(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.403(7) . ?
C28 C29 1.407(7) . ?
C29 C30 1.391(8) . ?
C29 C37 1.517(8) . ?
C30 C31 1.370(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.506(8) . ?
C34 C35 1.525(8) . ?
C34 C36 1.529(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.538(9) . ?
C37 C39 1.540(9) . ?
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 . ?
C41 C42 1.407(7) . ?
C41 C46 1.418(7) . ?
C42 C43 1.386(8) . ?
C42 C47 1.513(8) . ?
C43 C44 1.361(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 H45 0.9500 . ?
C46 C50 1.512(8) . ?
C47 C49 1.523(8) . ?
C47 C48 1.541(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.516(8) . ?
C50 C51 1.528(8) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.494(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.353(10) . ?
C54 C59 1.387(11) . ?
C55 C56 1.467(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.356(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.533(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C66 1.371(13) . ?
C61 C62 1.401(15) . ?
C62 C63 1.386(15) . ?
C62 H62 0.9500 . ?
C63 C64 1.418(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.407(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.343(16) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C60' C61' 1.59(7) . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
C61' C66' 1.40(2) . ?
C61' C62' 1.40(9) . ?
C62' C63' 1.40(2) . ?
C62' H62' 0.9500 . ?
C63' C64' 1.42(2) . ?
C63' H63' 0.9500 . ?
C64' C65' 1.39(2) . ?
C64' H64' 0.9500 . ?
C65' C66' 1.40(2) . ?
C65' H65' 0.9500 . ?
C66' H66' 0.9500 . ?
C67 C72 1.395(17) . ?
C67 C68 1.402(14) . ?
C68 C69 1.380(18) . ?
C68 C73 1.512(16) . ?
C69 C70 1.44(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.37(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.368(17) . ?
C71 H71 0.9500 . ?
C72 C76 1.523(19) . ?
C73 C75 1.530(17) . ?
C73 C74 1.62(3) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.49(2) . ?
C76 C77 1.54(2) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C67' C72' 1.403(14) . ?
C67' C68' 1.42(2) . ?
C68' C69' 1.39(2) . ?
C68' C73' 1.522(16) . ?
C69' C70' 1.36(2) . ?
C69' H69' 0.9500 . ?
C70' C71' 1.34(2) . ?
C70' H70' 0.9500 . ?
C71' C72' 1.416(14) . ?
C71' H71' 0.9500 . ?
C72' C76' 1.495(16) . ?
C73' C74' 1.507(19) . ?
C73' C75' 1.527(16) . ?
C73' H73' 1.0000 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' C78' 1.497(15) . ?
C76' C77' 1.517(18) . ?
C76' H76' 1.0000 . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78' H78D 0.9800 . ?
C78' H78E 0.9800 . ?
C78' H78F 0.9800 . ?
C79 C80 1.334(6) . ?
C80 C81 1.473(7) . ?
C80 H80 0.9500 . ?
C81 C86 1.383(9) . ?
C81 C82 1.425(8) . ?
C82 C83 1.404(10) . ?
C83 C84 1.341(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.369(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.406(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90' 1.32(2) . ?
C89 C90 1.391(18) . ?
C90 C91 1.51(2) . ?
C90 H90 0.9500 . ?
C91 C96 1.377(17) . ?
C91 C92 1.42(2) . ?
C92 C93 1.418(18) . ?
C92 N8 1.47(2) . ?
C93 C94 1.30(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.46(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.395(17) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
N8 C98 1.41(2) . ?
N8 C97 1.474(16) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C90' C91' 1.471(16) . ?
C90' H90' 0.9500 . ?
C91' C96' 1.33(2) . ?
C91' C92' 1.431(16) . ?
C92' C93' 1.416(18) . ?
C92' N8' 1.424(16) . ?
C93' C94' 1.397(18) . ?
C93' H93' 0.9500 . ?
C94' C95' 1.39(3) . ?
C94' H94' 0.9500 . ?
C95' C96' 1.45(2) . ?
C95' H95' 0.9500 . ?
C96' H96' 0.9500 . ?
N8' C98' 1.434(16) . ?
N8' C97' 1.483(18) . ?
C97' H97D 0.9800 . ?
C97' H97E 0.9800 . ?
C97' H97F 0.9800 . ?
C98' H98D 0.9800 . ?
C98' H98E 0.9800 . ?
C98' H98F 0.9800 . ?
C99 C100 1.73(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.529(19) . ?
C100 H100 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.518(17) . ?
C101 H101 0.9900 . ?
C101 H10E 0.9900 . ?
C102 H102 0.9900 . ?
C102 H10F 0.9900 . ?
C199 C200 1.466(13) . ?
C199 H19A 0.9900 . ?
C199 H19B 0.9900 . ?
C200 C201 1.464(13) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C202 1.420(12) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?

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
N2 Lu1 N1 58.93(13) . . ?
N2 Lu1 S2 101.29(10) . . ?
N1 Lu1 S2 106.46(10) . . ?
N2 Lu1 S1 163.36(10) . . ?
N1 Lu1 S1 110.35(9) . . ?
S2 Lu1 S1 68.23(3) . . ?
N2 Lu1 S4 103.77(10) . . ?
N1 Lu1 S4 156.91(9) . . ?
S2 Lu1 S4 91.26(4) . . ?
S1 Lu1 S4 89.72(4) . . ?
N2 Lu1 C1 29.73(13) . . ?
N1 Lu1 C1 29.33(12) . . ?
S2 Lu1 C1 103.91(9) . . ?
S1 Lu1 C1 137.64(9) . . ?
S4 Lu1 C1 132.62(9) . . ?
N2 Lu1 S3 110.38(10) . . ?
N1 Lu1 S3 105.12(10) . . ?
S2 Lu1 S3 143.56(4) . . ?
S1 Lu1 S3 84.07(4) . . ?
S4 Lu1 S3 64.48(4) . . ?
C1 Lu1 S3 112.53(9) . . ?
N2 Lu1 Lu2 148.32(9) . . ?
N1 Lu1 Lu2 141.22(9) . . ?
S2 Lu1 Lu2 94.44(3) . . ?
S1 Lu1 Lu2 48.05(3) . . ?
S4 Lu1 Lu2 48.09(3) . . ?
C1 Lu1 Lu2 161.44(8) . . ?
S3 Lu1 Lu2 49.14(2) . . ?
N5 Lu2 N4 58.65(15) . . ?
N5 Lu2 O1 96.53(15) . . ?
N4 Lu2 O1 108.99(14) . . ?
N5 Lu2 S1 156.04(12) . . ?
N4 Lu2 S1 100.02(10) . . ?
O1 Lu2 S1 79.42(9) . . ?
N5 Lu2 S4 104.17(13) . . ?
N4 Lu2 S4 103.16(10) . . ?
O1 Lu2 S4 147.50(10) . . ?
S1 Lu2 S4 90.64(4) . . ?
N5 Lu2 C40 29.68(15) . . ?
N4 Lu2 C40 29.06(14) . . ?
O1 Lu2 C40 102.99(14) . . ?
S1 Lu2 C40 127.84(11) . . ?
S4 Lu2 C40 107.43(11) . . ?
N5 Lu2 S3 118.29(12) . . ?
N4 Lu2 S3 167.62(10) . . ?
O1 Lu2 S3 83.01(10) . . ?
S1 Lu2 S3 84.89(4) . . ?
S4 Lu2 S3 65.22(4) . . ?
C40 Lu2 S3 147.21(11) . . ?
N5 Lu2 C89 98.74(15) . . ?
N4 Lu2 C89 131.66(14) . . ?
O1 Lu2 C89 116.13(15) . . ?
S1 Lu2 C89 104.25(10) . . ?
S4 Lu2 C89 36.60(11) . . ?
C40 Lu2 C89 119.49(15) . . ?
S3 Lu2 C89 36.07(11) . . ?
N5 Lu2 Lu1 152.10(12) . . ?
N4 Lu2 Lu1 126.38(10) . . ?
O1 Lu2 Lu1 105.48(9) . . ?
S1 Lu2 Lu1 48.41(2) . . ?
S4 Lu2 Lu1 48.75(3) . . ?
C40 Lu2 Lu1 149.11(11) . . ?
S3 Lu2 Lu1 49.81(3) . . ?
C89 Lu2 Lu1 56.26(10) . . ?
C79 S1 Lu2 116.80(16) . . ?
C79 S1 Lu1 86.64(15) . . ?
Lu2 S1 Lu1 83.54(3) . . ?
C79 S2 Lu1 91.03(16) . . ?
C89 S3 Lu2 77.78(17) . . ?
C89 S3 Lu1 83.93(17) . . ?
Lu2 S3 Lu1 81.04(3) . . ?
C89 S4 Lu2 79.24(18) . . ?
C89 S4 Lu1 85.46(17) . . ?
Lu2 S4 Lu1 83.16(3) . . ?
C202 O1 C199 108.7(4) . . ?
C102 O1 C99 108.7(4) . . ?
C202 O1 Lu2 123.6(3) . . ?
C102 O1 Lu2 123.6(3) . . ?
C199 O1 Lu2 125.9(3) . . ?
C99 O1 Lu2 125.9(3) . . ?
C1 N1 C2 130.2(4) . . ?
C1 N1 Lu1 94.4(3) . . ?
C2 N1 Lu1 134.1(3) . . ?
C1 N2 C28 129.5(3) . . ?
C1 N2 Lu1 95.7(2) . . ?
C28 N2 Lu1 130.5(3) . . ?
C1 N3 C21 122.4(4) . . ?
C1 N3 C14 120.5(4) . . ?
C21 N3 C14 114.6(4) . . ?
C40 N4 C41 130.6(4) . . ?
C40 N4 Lu2 95.4(3) . . ?
C41 N4 Lu2 134.0(3) . . ?
C40 N5 C67' 129.6(7) . . ?
C40 N5 C67 121.2(6) . . ?
C40 N5 Lu2 95.8(3) . . ?
C67' N5 Lu2 125.0(7) . . ?
C67 N5 Lu2 143.0(6) . . ?
C40 N6 C53 121.7(5) . . ?
C40 N6 C60 119.6(6) . . ?
C53 N6 C60 117.7(6) . . ?
C40 N6 C60' 120.3(17) . . ?
C53 N6 C60' 104.3(17) . . ?
C82 N7 C88 117.8(7) . . ?
C82 N7 C87 113.1(6) . . ?
C88 N7 C87 110.6(7) . . ?
N1 C1 N3 126.1(4) . . ?
N1 C1 N2 110.5(4) . . ?
N3 C1 N2 123.4(4) . . ?
N1 C1 Lu1 56.2(2) . . ?
N3 C1 Lu1 173.1(3) . . ?
N2 C1 Lu1 54.6(2) . . ?
C7 C2 N1 121.8(4) . . ?
C7 C2 C3 120.1(4) . . ?
N1 C2 C3 118.0(4) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C8 120.1(4) . . ?
C2 C3 C8 121.2(4) . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 118.7(4) . . ?
C2 C7 C11 123.6(4) . . ?
C6 C7 C11 117.7(4) . . ?
C3 C8 C10 113.2(5) . . ?
C3 C8 C9 111.4(5) . . ?
C10 C8 C9 108.4(5) . . ?
C3 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
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 . . ?
C12 C11 C7 110.6(4) . . ?
C12 C11 C13 110.8(4) . . ?
C7 C11 C13 112.0(4) . . ?
C12 C11 H11 107.8 . . ?
C7 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
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 . . ?
N3 C14 C15 114.2(4) . . ?
N3 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 119.0(5) . . ?
C16 C15 C14 121.9(4) . . ?
C20 C15 C14 118.9(4) . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 119.4(5) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N3 C21 C22 114.0(4) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 120.3(6) . . ?
C27 C22 C21 122.4(6) . . ?
C23 C22 C21 117.3(6) . . ?
C24 C23 C22 120.7(9) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.1(10) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 123.3(9) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 118.9(9) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C22 C27 C26 117.7(8) . . ?
C22 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C33 C28 C29 120.0(5) . . ?
C33 C28 N2 121.6(4) . . ?
C29 C28 N2 118.0(4) . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 C37 118.8(5) . . ?
C28 C29 C37 122.3(5) . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 121.4(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C28 C33 C32 118.4(5) . . ?
C28 C33 C34 123.9(4) . . ?
C32 C33 C34 117.7(5) . . ?
C33 C34 C35 112.5(5) . . ?
C33 C34 C36 111.3(5) . . ?
C35 C34 C36 110.6(5) . . ?
C33 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 C38 111.2(5) . . ?
C29 C37 C39 111.7(6) . . ?
C38 C37 C39 110.6(5) . . ?
C29 C37 H37 107.7 . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
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 . . ?
N4 C40 N6 126.9(5) . . ?
N4 C40 N5 109.9(4) . . ?
N6 C40 N5 123.1(5) . . ?
N4 C40 Lu2 55.6(2) . . ?
N6 C40 Lu2 173.0(4) . . ?
N5 C40 Lu2 54.6(2) . . ?
C42 C41 C46 120.1(5) . . ?
C42 C41 N4 121.4(5) . . ?
C46 C41 N4 118.2(4) . . ?
C43 C42 C41 118.6(6) . . ?
C43 C42 C47 117.9(5) . . ?
C41 C42 C47 123.5(5) . . ?
C44 C43 C42 122.2(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 121.6(6) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C41 118.2(5) . . ?
C45 C46 C50 119.5(5) . . ?
C41 C46 C50 122.2(5) . . ?
C42 C47 C49 114.2(6) . . ?
C42 C47 C48 110.7(5) . . ?
C49 C47 C48 110.7(5) . . ?
C42 C47 H47 107.0 . . ?
C49 C47 H47 107.0 . . ?
C48 C47 H47 107.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 110.8(5) . . ?
C46 C50 C51 112.0(6) . . ?
C52 C50 C51 109.4(5) . . ?
C46 C50 H50 108.2 . . ?
C52 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C54 113.9(5) . . ?
N6 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
N6 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C59 118.2(7) . . ?
C55 C54 C53 121.2(7) . . ?
C59 C54 C53 120.5(6) . . ?
C54 C55 C56 119.1(9) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
C57 C56 C55 117.4(10) . . ?
C57 C56 H56 121.3 . . ?
C55 C56 H56 121.3 . . ?
C58 C57 C56 124.3(11) . . ?
C58 C57 H57 117.8 . . ?
C56 C57 H57 117.8 . . ?
C57 C58 C59 115.6(12) . . ?
C57 C58 H58 122.2 . . ?
C59 C58 H58 122.2 . . ?
C58 C59 C54 125.3(10) . . ?
C58 C59 H59 117.4 . . ?
C54 C59 H59 117.4 . . ?
N6 C60 C61 106.6(9) . . ?
N6 C60 H60A 110.4 . . ?
C61 C60 H60A 110.4 . . ?
N6 C60 H60B 110.4 . . ?
C61 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C66 C61 C62 118.9(16) . . ?
C66 C61 C60 119.3(15) . . ?
C62 C61 C60 121.7(10) . . ?
C63 C62 C61 124.7(15) . . ?
C63 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
C62 C63 C64 116.9(18) . . ?
C62 C63 H63 121.5 . . ?
C64 C63 H63 121.5 . . ?
C65 C64 C63 115(2) . . ?
C65 C64 H64 122.7 . . ?
C63 C64 H64 122.7 . . ?
C66 C65 C64 129(2) . . ?
C66 C65 H65 115.5 . . ?
C64 C65 H65 115.5 . . ?
C65 C66 C61 115.8(19) . . ?
C65 C66 H66 122.1 . . ?
C61 C66 H66 122.1 . . ?
N6 C60' C61' 124(3) . . ?
N6 C60' H60C 106.4 . . ?
C61' C60' H60C 106.4 . . ?
N6 C60' H60D 106.4 . . ?
C61' C60' H60D 106.4 . . ?
H60C C60' H60D 106.4 . . ?
C66' C61' C62' 121(5) . . ?
C66' C61' C60' 123(5) . . ?
C62' C61' C60' 116(4) . . ?
C63' C62' C61' 122(5) . . ?
C63' C62' H62' 118.8 . . ?
C61' C62' H62' 118.8 . . ?
C62' C63' C64' 115(4) . . ?
C62' C63' H63' 122.5 . . ?
C64' C63' H63' 122.5 . . ?
C65' C64' C63' 124(4) . . ?
C65' C64' H64' 118.1 . . ?
C63' C64' H64' 118.1 . . ?
C64' C65' C66' 119(5) . . ?
C64' C65' H65' 120.4 . . ?
C66' C65' H65' 120.4 . . ?
C61' C66' C65' 118(5) . . ?
C61' C66' H66' 120.8 . . ?
C65' C66' H66' 120.8 . . ?
C72 C67 C68 120.5(13) . . ?
C72 C67 N5 117.2(10) . . ?
C68 C67 N5 121.9(11) . . ?
C69 C68 C67 118.8(13) . . ?
C69 C68 C73 119.5(14) . . ?
C67 C68 C73 121.8(14) . . ?
C68 C69 C70 121.1(13) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 117.0(13) . . ?
C71 C70 H70 121.5 . . ?
C69 C70 H70 121.5 . . ?
C72 C71 C70 123.0(14) . . ?
C72 C71 H71 118.5 . . ?
C70 C71 H71 118.5 . . ?
C71 C72 C67 119.2(12) . . ?
C71 C72 C76 116.7(12) . . ?
C67 C72 C76 123.6(11) . . ?
C68 C73 C75 117.6(17) . . ?
C68 C73 C74 105.9(15) . . ?
C75 C73 C74 108.9(18) . . ?
C68 C73 H73 108.1 . . ?
C75 C73 H73 108.1 . . ?
C74 C73 H73 108.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C76 C72 109.7(12) . . ?
C78 C76 C77 103.7(14) . . ?
C72 C76 C77 119.8(16) . . ?
C78 C76 H76 107.7 . . ?
C72 C76 H76 107.7 . . ?
C77 C76 H76 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72' C67' C68' 119.6(12) . . ?
C72' C67' N5 127.0(11) . . ?
C68' C67' N5 112.9(11) . . ?
C69' C68' C67' 117.2(14) . . ?
C69' C68' C73' 120.6(15) . . ?
C67' C68' C73' 122.1(14) . . ?
C70' C69' C68' 123.7(15) . . ?
C70' C69' H69' 118.2 . . ?
C68' C69' H69' 118.2 . . ?
C71' C70' C69' 119.5(15) . . ?
C71' C70' H70' 120.3 . . ?
C69' C70' H70' 120.3 . . ?
C70' C71' C72' 121.2(16) . . ?
C70' C71' H71' 119.4 . . ?
C72' C71' H71' 119.4 . . ?
C67' C72' C71' 118.9(13) . . ?
C67' C72' C76' 123.6(12) . . ?
C71' C72' C76' 117.4(13) . . ?
C74' C73' C68' 129(2) . . ?
C74' C73' C75' 97(2) . . ?
C68' C73' C75' 114.1(17) . . ?
C74' C73' H73' 104.9 . . ?
C68' C73' H73' 104.9 . . ?
C75' C73' H73' 104.9 . . ?
C73' C74' H74D 109.5 . . ?
C73' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C73' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C73' C75' H75D 109.5 . . ?
C73' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C73' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C72' C76' C78' 110.3(15) . . ?
C72' C76' C77' 107(3) . . ?
C78' C76' C77' 118.3(19) . . ?
C72' C76' H76' 106.9 . . ?
C78' C76' H76' 106.9 . . ?
C77' C76' H76' 106.9 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C76' C78' H78D 109.5 . . ?
C76' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
C76' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
C80 C79 S2 129.2(4) . . ?
C80 C79 S1 116.5(4) . . ?
S2 C79 S1 114.1(2) . . ?
C79 C80 C81 130.7(5) . . ?
C79 C80 H80 114.7 . . ?
C81 C80 H80 114.7 . . ?
C86 C81 C82 118.9(6) . . ?
C86 C81 C80 123.2(5) . . ?
C82 C81 C80 117.7(6) . . ?
C83 C82 N7 124.1(6) . . ?
C83 C82 C81 117.2(7) . . ?
N7 C82 C81 118.5(5) . . ?
C84 C83 C82 122.1(7) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C83 C84 C85 121.9(7) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 117.9(8) . . ?
C84 C85 H85 121.1 . . ?
C86 C85 H85 121.1 . . ?
C81 C86 C85 121.7(7) . . ?
C81 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
N7 C87 H87A 109.5 . . ?
N7 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N7 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N7 C88 H88A 109.5 . . ?
N7 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N7 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90' C89 S3 137.4(9) . . ?
C90 C89 S3 115.7(7) . . ?
C90' C89 S4 110.8(9) . . ?
C90 C89 S4 133.0(7) . . ?
S3 C89 S4 111.2(3) . . ?
C90' C89 Lu2 129.9(10) . . ?
C90 C89 Lu2 140.8(8) . . ?
S3 C89 Lu2 66.15(16) . . ?
S4 C89 Lu2 64.16(15) . . ?
C89 C90 C91 125.8(12) . . ?
C89 C90 H90 117.1 . . ?
C91 C90 H90 117.1 . . ?
C96 C91 C92 119.1(14) . . ?
C96 C91 C90 122.0(11) . . ?
C92 C91 C90 118.6(15) . . ?
C93 C92 C91 122(2) . . ?
C93 C92 N8 122(2) . . ?
C91 C92 N8 115.8(17) . . ?
C94 C93 C92 115(2) . . ?
C94 C93 H93 122.3 . . ?
C92 C93 H93 122.3 . . ?
C93 C94 C95 125.8(17) . . ?
C93 C94 H94 117.1 . . ?
C95 C94 H94 117.1 . . ?
C96 C95 C94 116.7(16) . . ?
C96 C95 H95 121.6 . . ?
C94 C95 H95 121.6 . . ?
C91 C96 C95 120.1(13) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 N8 C92 114.3(16) . . ?
C98 N8 C97 114.4(19) . . ?
C92 N8 C97 111(2) . . ?
N8 C97 H97A 109.5 . . ?
N8 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N8 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N8 C98 H98A 109.5 . . ?
N8 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N8 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C90' C91' 127.3(18) . . ?
C89 C90' H90' 116.4 . . ?
C91' C90' H90' 116.4 . . ?
C96' C91' C92' 119.2(15) . . ?
C96' C91' C90' 124.2(16) . . ?
C92' C91' C90' 116.5(17) . . ?
C93' C92' N8' 119.7(16) . . ?
C93' C92' C91' 120.8(19) . . ?
N8' C92' C91' 119.5(19) . . ?
C94' C93' C92' 117(2) . . ?
C94' C93' H93' 121.6 . . ?
C92' C93' H93' 121.6 . . ?
C95' C94' C93' 124(2) . . ?
C95' C94' H94' 118.0 . . ?
C93' C94' H94' 118.0 . . ?
C94' C95' C96' 115.5(19) . . ?
C94' C95' H95' 122.3 . . ?
C96' C95' H95' 122.3 . . ?
C91' C96' C95' 123.1(17) . . ?
C91' C96' H96' 118.4 . . ?
C95' C96' H96' 118.4 . . ?
C92' N8' C98' 112.9(17) . . ?
C92' N8' C97' 106(2) . . ?
C98' N8' C97' 118(3) . . ?
N8' C97' H97D 109.5 . . ?
N8' C97' H97E 109.5 . . ?
H97D C97' H97E 109.5 . . ?
N8' C97' H97F 109.5 . . ?
H97D C97' H97F 109.5 . . ?
H97E C97' H97F 109.5 . . ?
N8' C98' H98D 109.5 . . ?
N8' C98' H98E 109.5 . . ?
H98D C98' H98E 109.5 . . ?
N8' C98' H98F 109.5 . . ?
H98D C98' H98F 109.5 . . ?
H98E C98' H98F 109.5 . . ?
O1 C99 C100 105.6(9) . . ?
O1 C99 H99A 110.6 . . ?
C100 C99 H99A 110.6 . . ?
O1 C99 H99B 110.6 . . ?
C100 C99 H99B 110.6 . . ?
H99A C99 H99B 108.8 . . ?
C101 C100 C99 99.0(19) . . ?
C101 C100 H100 112.0 . . ?
C99 C100 H100 112.0 . . ?
C101 C100 H10D 112.0 . . ?
C99 C100 H10D 112.0 . . ?
H100 C100 H10D 109.6 . . ?
C102 C101 C100 105.8(16) . . ?
C102 C101 H101 110.6 . . ?
C100 C101 H101 110.6 . . ?
C102 C101 H10E 110.6 . . ?
C100 C101 H10E 110.6 . . ?
H101 C101 H10E 108.7 . . ?
O1 C102 C101 108.9(11) . . ?
O1 C102 H102 109.9 . . ?
C101 C102 H102 109.9 . . ?
O1 C102 H10F 109.9 . . ?
C101 C102 H10F 109.9 . . ?
H102 C102 H10F 108.3 . . ?
C200 C199 O1 104.7(6) . . ?
C200 C199 H19A 110.8 . . ?
O1 C199 H19A 110.8 . . ?
C200 C199 H19B 110.8 . . ?
O1 C199 H19B 110.8 . . ?
H19A C199 H19B 108.9 . . ?
C201 C200 C199 106.7(9) . . ?
C201 C200 H20A 110.4 . . ?
C199 C200 H20A 110.4 . . ?
C201 C200 H20B 110.4 . . ?
C199 C200 H20B 110.4 . . ?
H20A C200 H20B 108.6 . . ?
C202 C201 C200 107.9(10) . . ?
C202 C201 H20C 110.1 . . ?
C200 C201 H20C 110.1 . . ?
C202 C201 H20D 110.1 . . ?
C200 C201 H20D 110.1 . . ?
H20C C201 H20D 108.4 . . ?
C201 C202 O1 107.9(8) . . ?
C201 C202 H20E 110.1 . . ?
O1 C202 H20E 110.1 . . ?
C201 C202 H20F 110.1 . . ?
O1 C202 H20F 110.1 . . ?
H20E C202 H20F 108.4 . . ?

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
C2 N1 C1 N3 3.5(7) . . . . ?
Lu1 N1 C1 N3 172.1(4) . . . . ?
C2 N1 C1 N2 -175.0(4) . . . . ?
Lu1 N1 C1 N2 -6.4(3) . . . . ?
C2 N1 C1 Lu1 -168.6(5) . . . . ?
C21 N3 C1 N1 1.5(7) . . . . ?
C14 N3 C1 N1 -159.2(4) . . . . ?
C21 N3 C1 N2 179.9(4) . . . . ?
C14 N3 C1 N2 19.2(6) . . . . ?
C28 N2 C1 N1 -151.6(4) . . . . ?
Lu1 N2 C1 N1 6.5(4) . . . . ?
C28 N2 C1 N3 29.8(7) . . . . ?
Lu1 N2 C1 N3 -172.1(4) . . . . ?
C28 N2 C1 Lu1 -158.1(5) . . . . ?
C1 N1 C2 C7 87.8(6) . . . . ?
Lu1 N1 C2 C7 -76.2(5) . . . . ?
C1 N1 C2 C3 -96.7(5) . . . . ?
Lu1 N1 C2 C3 99.2(5) . . . . ?
C7 C2 C3 C4 -1.6(6) . . . . ?
N1 C2 C3 C4 -177.1(4) . . . . ?
C7 C2 C3 C8 177.9(4) . . . . ?
N1 C2 C3 C8 2.4(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C8 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
C4 C5 C6 C7 -1.3(8) . . . . ?
N1 C2 C7 C6 177.3(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
N1 C2 C7 C11 -1.4(7) . . . . ?
C3 C2 C7 C11 -176.8(4) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C5 C6 C7 C11 178.3(5) . . . . ?
C4 C3 C8 C10 -51.7(7) . . . . ?
C2 C3 C8 C10 128.8(6) . . . . ?
C4 C3 C8 C9 70.8(7) . . . . ?
C2 C3 C8 C9 -108.7(6) . . . . ?
C2 C7 C11 C12 115.8(5) . . . . ?
C6 C7 C11 C12 -62.9(6) . . . . ?
C2 C7 C11 C13 -120.1(5) . . . . ?
C6 C7 C11 C13 61.2(6) . . . . ?
C1 N3 C14 C15 99.6(5) . . . . ?
C21 N3 C14 C15 -62.6(5) . . . . ?
N3 C14 C15 C16 -54.8(6) . . . . ?
N3 C14 C15 C20 130.5(5) . . . . ?
C20 C15 C16 C17 1.2(8) . . . . ?
C14 C15 C16 C17 -173.4(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C17 C18 C19 C20 -0.9(10) . . . . ?
C16 C15 C20 C19 -2.2(8) . . . . ?
C14 C15 C20 C19 172.6(5) . . . . ?
C18 C19 C20 C15 2.1(9) . . . . ?
C1 N3 C21 C22 156.2(4) . . . . ?
C14 N3 C21 C22 -42.0(6) . . . . ?
N3 C21 C22 C27 -64.9(7) . . . . ?
N3 C21 C22 C23 117.8(5) . . . . ?
C27 C22 C23 C24 1.9(10) . . . . ?
C21 C22 C23 C24 179.3(7) . . . . ?
C22 C23 C24 C25 -1.2(13) . . . . ?
C23 C24 C25 C26 -0.1(15) . . . . ?
C24 C25 C26 C27 0.7(14) . . . . ?
C23 C22 C27 C26 -1.2(9) . . . . ?
C21 C22 C27 C26 -178.4(6) . . . . ?
C25 C26 C27 C22 -0.1(11) . . . . ?
C1 N2 C28 C33 56.3(7) . . . . ?
Lu1 N2 C28 C33 -94.5(5) . . . . ?
C1 N2 C28 C29 -130.5(5) . . . . ?
Lu1 N2 C28 C29 78.7(5) . . . . ?
C33 C28 C29 C30 3.7(7) . . . . ?
N2 C28 C29 C30 -169.6(4) . . . . ?
C33 C28 C29 C37 -175.7(5) . . . . ?
N2 C28 C29 C37 11.1(7) . . . . ?
C28 C29 C30 C31 -2.4(8) . . . . ?
C37 C29 C30 C31 176.9(5) . . . . ?
C29 C30 C31 C32 0.4(9) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C29 C28 C33 C32 -3.0(7) . . . . ?
N2 C28 C33 C32 170.0(4) . . . . ?
C29 C28 C33 C34 177.0(5) . . . . ?
N2 C28 C33 C34 -10.0(7) . . . . ?
C31 C32 C33 C28 1.0(8) . . . . ?
C31 C32 C33 C34 -179.0(5) . . . . ?
C28 C33 C34 C35 -124.1(5) . . . . ?
C32 C33 C34 C35 55.9(7) . . . . ?
C28 C33 C34 C36 111.1(6) . . . . ?
C32 C33 C34 C36 -68.9(6) . . . . ?
C30 C29 C37 C38 -63.5(7) . . . . ?
C28 C29 C37 C38 115.8(6) . . . . ?
C30 C29 C37 C39 60.6(7) . . . . ?
C28 C29 C37 C39 -120.1(5) . . . . ?
C41 N4 C40 N6 -10.1(9) . . . . ?
Lu2 N4 C40 N6 172.0(5) . . . . ?
C41 N4 C40 N5 172.6(4) . . . . ?
Lu2 N4 C40 N5 -5.3(4) . . . . ?
C41 N4 C40 Lu2 177.9(6) . . . . ?
C53 N6 C40 N4 7.8(9) . . . . ?
C60 N6 C40 N4 -160.3(8) . . . . ?
C60' N6 C40 N4 -126(2) . . . . ?
C53 N6 C40 N5 -175.3(5) . . . . ?
C60 N6 C40 N5 16.6(11) . . . . ?
C60' N6 C40 N5 50(2) . . . . ?
C67' N5 C40 N4 -141.0(9) . . . . ?
C67 N5 C40 N4 -172.5(7) . . . . ?
Lu2 N5 C40 N4 5.3(4) . . . . ?
C67' N5 C40 N6 41.7(11) . . . . ?
C67 N5 C40 N6 10.1(10) . . . . ?
Lu2 N5 C40 N6 -172.0(5) . . . . ?
C67' N5 C40 Lu2 -146.3(10) . . . . ?
C67 N5 C40 Lu2 -177.8(8) . . . . ?
C40 N4 C41 C42 92.4(6) . . . . ?
Lu2 N4 C41 C42 -90.5(5) . . . . ?
C40 N4 C41 C46 -94.2(6) . . . . ?
Lu2 N4 C41 C46 82.9(5) . . . . ?
C46 C41 C42 C43 -2.8(7) . . . . ?
N4 C41 C42 C43 170.5(4) . . . . ?
C46 C41 C42 C47 177.5(5) . . . . ?
N4 C41 C42 C47 -9.2(7) . . . . ?
C41 C42 C43 C44 2.5(8) . . . . ?
C47 C42 C43 C44 -177.8(5) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 C46 -1.0(9) . . . . ?
C44 C45 C46 C41 0.7(8) . . . . ?
C44 C45 C46 C50 179.6(5) . . . . ?
C42 C41 C46 C45 1.2(7) . . . . ?
N4 C41 C46 C45 -172.3(4) . . . . ?
C42 C41 C46 C50 -177.7(4) . . . . ?
N4 C41 C46 C50 8.9(7) . . . . ?
C43 C42 C47 C49 54.4(7) . . . . ?
C41 C42 C47 C49 -125.9(6) . . . . ?
C43 C42 C47 C48 -71.4(7) . . . . ?
C41 C42 C47 C48 108.3(6) . . . . ?
C45 C46 C50 C52 -67.8(7) . . . . ?
C41 C46 C50 C52 111.1(6) . . . . ?
C45 C46 C50 C51 54.7(6) . . . . ?
C41 C46 C50 C51 -126.5(5) . . . . ?
C40 N6 C53 C54 158.9(6) . . . . ?
C60 N6 C53 C54 -32.8(10) . . . . ?
C60' N6 C53 C54 -60.7(19) . . . . ?
N6 C53 C54 C55 115.6(7) . . . . ?
N6 C53 C54 C59 -68.7(9) . . . . ?
C59 C54 C55 C56 2.2(12) . . . . ?
C53 C54 C55 C56 178.0(7) . . . . ?
C54 C55 C56 C57 -1.2(15) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C59 -2(2) . . . . ?
C57 C58 C59 C54 2.7(19) . . . . ?
C55 C54 C59 C58 -3.1(15) . . . . ?
C53 C54 C59 C58 -179.0(10) . . . . ?
C40 N6 C60 C61 98.7(9) . . . . ?
C53 N6 C60 C61 -69.8(10) . . . . ?
N6 C60 C61 C66 130.2(11) . . . . ?
N6 C60 C61 C62 -54.5(14) . . . . ?
C66 C61 C62 C63 1(2) . . . . ?
C60 C61 C62 C63 -174.6(14) . . . . ?
C61 C62 C63 C64 -3(3) . . . . ?
C62 C63 C64 C65 5(3) . . . . ?
C63 C64 C65 C66 -7(4) . . . . ?
C64 C65 C66 C61 5(4) . . . . ?
C62 C61 C66 C65 -1(2) . . . . ?
C60 C61 C66 C65 174.0(17) . . . . ?
C40 N6 C60' C61' 60(4) . . . . ?
C53 N6 C60' C61' -81(4) . . . . ?
N6 C60' C61' C66' 55(4) . . . . ?
N6 C60' C61' C62' -125(4) . . . . ?
C66' C61' C62' C63' -2(5) . . . . ?
C60' C61' C62' C63' 178(5) . . . . ?
C61' C62' C63' C64' 7(7) . . . . ?
C62' C63' C64' C65' -6(8) . . . . ?
C63' C64' C65' C66' 0(9) . . . . ?
C62' C61' C66' C65' -5(5) . . . . ?
C60' C61' C66' C65' 175(5) . . . . ?
C64' C65' C66' C61' 5(8) . . . . ?
C40 N5 C67 C72 61.7(14) . . . . ?
Lu2 N5 C67 C72 -114.7(11) . . . . ?
C40 N5 C67 C68 -125.3(12) . . . . ?
Lu2 N5 C67 C68 58.3(18) . . . . ?
C72 C67 C68 C69 -2(2) . . . . ?
N5 C67 C68 C69 -175.3(13) . . . . ?
C72 C67 C68 C73 178.6(15) . . . . ?
N5 C67 C68 C73 6(2) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C73 C68 C69 C70 176.9(17) . . . . ?
C68 C69 C70 C71 7(3) . . . . ?
C69 C70 C71 C72 -7(3) . . . . ?
C70 C71 C72 C67 3(2) . . . . ?
C70 C71 C72 C76 174.9(16) . . . . ?
C68 C67 C72 C71 2(2) . . . . ?
N5 C67 C72 C71 175.3(12) . . . . ?
C68 C67 C72 C76 -169.2(14) . . . . ?
N5 C67 C72 C76 4(2) . . . . ?
C69 C68 C73 C75 -45(3) . . . . ?
C67 C68 C73 C75 134(2) . . . . ?
C69 C68 C73 C74 77(2) . . . . ?
C67 C68 C73 C74 -104(2) . . . . ?
C71 C72 C76 C78 -89.8(16) . . . . ?
C67 C72 C76 C78 81.7(18) . . . . ?
C71 C72 C76 C77 30(2) . . . . ?
C67 C72 C76 C77 -158.7(17) . . . . ?
C40 N5 C67' C72' 48.3(19) . . . . ?
Lu2 N5 C67' C72' -89.3(16) . . . . ?
C40 N5 C67' C68' -139.8(10) . . . . ?
Lu2 N5 C67' C68' 82.5(13) . . . . ?
C72' C67' C68' C69' 0(2) . . . . ?
N5 C67' C68' C69' -172.7(13) . . . . ?
C72' C67' C68' C73' -176.5(16) . . . . ?
N5 C67' C68' C73' 11(2) . . . . ?
C67' C68' C69' C70' 0(3) . . . . ?
C73' C68' C69' C70' 176.3(17) . . . . ?
C68' C69' C70' C71' -1(3) . . . . ?
C69' C70' C71' C72' 2(3) . . . . ?
C68' C67' C72' C71' 1(2) . . . . ?
N5 C67' C72' C71' 172.5(14) . . . . ?
C68' C67' C72' C76' 177.1(15) . . . . ?
N5 C67' C72' C76' -12(3) . . . . ?
C70' C71' C72' C67' -2(3) . . . . ?
C70' C71' C72' C76' -178.3(17) . . . . ?
C69' C68' C73' C74' 57(3) . . . . ?
C67' C68' C73' C74' -126(3) . . . . ?
C69' C68' C73' C75' -64(2) . . . . ?
C67' C68' C73' C75' 112(2) . . . . ?
C67' C72' C76' C78' 118.4(17) . . . . ?
C71' C72' C76' C78' -66(2) . . . . ?
C67' C72' C76' C77' -112(2) . . . . ?
C71' C72' C76' C77' 64(3) . . . . ?
Lu1 S2 C79 C80 174.6(5) . . . . ?
Lu1 S2 C79 S1 1.0(2) . . . . ?
Lu2 S1 C79 C80 103.6(4) . . . . ?
Lu1 S1 C79 C80 -175.4(4) . . . . ?
Lu2 S1 C79 S2 -82.0(3) . . . . ?
Lu1 S1 C79 S2 -1.0(2) . . . . ?
S2 C79 C80 C81 6.6(9) . . . . ?
S1 C79 C80 C81 180.0(5) . . . . ?
C79 C80 C81 C86 24.5(9) . . . . ?
C79 C80 C81 C82 -161.7(6) . . . . ?
C88 N7 C82 C83 19.2(10) . . . . ?
C87 N7 C82 C83 -111.8(7) . . . . ?
C88 N7 C82 C81 -157.0(6) . . . . ?
C87 N7 C82 C81 71.9(7) . . . . ?
C86 C81 C82 C83 4.8(8) . . . . ?
C80 C81 C82 C83 -169.2(5) . . . . ?
C86 C81 C82 N7 -178.6(6) . . . . ?
C80 C81 C82 N7 7.3(8) . . . . ?
N7 C82 C83 C84 179.9(7) . . . . ?
C81 C82 C83 C84 -3.8(10) . . . . ?
C82 C83 C84 C85 -0.9(12) . . . . ?
C83 C84 C85 C86 4.4(12) . . . . ?
C82 C81 C86 C85 -1.5(9) . . . . ?
C80 C81 C86 C85 172.3(6) . . . . ?
C84 C85 C86 C81 -3.2(10) . . . . ?
Lu2 S3 C89 C90' -123.8(16) . . . . ?
Lu1 S3 C89 C90' 154.1(16) . . . . ?
Lu2 S3 C89 C90 -136.7(9) . . . . ?
Lu1 S3 C89 C90 141.2(9) . . . . ?
Lu2 S3 C89 S4 46.9(2) . . . . ?
Lu1 S3 C89 S4 -35.2(2) . . . . ?
Lu1 S3 C89 Lu2 -82.12(5) . . . . ?
Lu2 S4 C89 C90' 125.4(12) . . . . ?
Lu1 S4 C89 C90' -150.7(12) . . . . ?
Lu2 S4 C89 C90 136.5(11) . . . . ?
Lu1 S4 C89 C90 -139.6(11) . . . . ?
Lu2 S4 C89 S3 -47.9(2) . . . . ?
Lu1 S4 C89 S3 36.0(2) . . . . ?
Lu1 S4 C89 Lu2 83.88(4) . . . . ?
S3 C89 C90 C91 -172.8(11) . . . . ?
S4 C89 C90 C91 3(2) . . . . ?
Lu2 C89 C90 C91 104.1(16) . . . . ?
C89 C90 C91 C96 29(2) . . . . ?
C89 C90 C91 C92 -158.2(16) . . . . ?
C96 C91 C92 C93 -9(3) . . . . ?
C90 C91 C92 C93 177(2) . . . . ?
C96 C91 C92 N8 177.6(14) . . . . ?
C90 C91 C92 N8 4(2) . . . . ?
C91 C92 C93 C94 9(4) . . . . ?
N8 C92 C93 C94 -179(2) . . . . ?
C92 C93 C94 C95 -4(4) . . . . ?
C93 C94 C95 C96 0(3) . . . . ?
C92 C91 C96 C95 5.0(19) . . . . ?
C90 C91 C96 C95 177.9(12) . . . . ?
C94 C95 C96 C91 -0.4(19) . . . . ?
C93 C92 N8 C98 -99(3) . . . . ?
C91 C92 N8 C98 74(2) . . . . ?
C93 C92 N8 C97 32(3) . . . . ?
C91 C92 N8 C97 -155(2) . . . . ?
S3 C89 C90' C91' -3(3) . . . . ?
S4 C89 C90' C91' -173.4(17) . . . . ?
Lu2 C89 C90' C91' -100(2) . . . . ?
C89 C90' C91' C96' 14(3) . . . . ?
C89 C90' C91' C92' -169.0(19) . . . . ?
C96' C91' C92' C93' 1(3) . . . . ?
C90' C91' C92' C93' -176(2) . . . . ?
C96' C91' C92' N8' -177.2(18) . . . . ?
C90' C91' C92' N8' 6(3) . . . . ?
N8' C92' C93' C94' -178(2) . . . . ?
C91' C92' C93' C94' 3(3) . . . . ?
C92' C93' C94' C95' -8(3) . . . . ?
C93' C94' C95' C96' 8(3) . . . . ?
C92' C91' C96' C95' -2(3) . . . . ?
C90' C91' C96' C95' 174.9(18) . . . . ?
C94' C95' C96' C91' -3(3) . . . . ?
C93' C92' N8' C98' -108(2) . . . . ?
C91' C92' N8' C98' 71(3) . . . . ?
C93' C92' N8' C97' 23(4) . . . . ?
C91' C92' N8' C97' -158(3) . . . . ?
C102 O1 C99 C100 -4.8(18) . . . . ?
Lu2 O1 C99 C100 160.2(17) . . . . ?
O1 C99 C100 C101 -16(3) . . . . ?
C99 C100 C101 C102 30(3) . . . . ?
C99 O1 C102 C101 25.1(16) . . . . ?
Lu2 O1 C102 C101 -140.3(15) . . . . ?
C100 C101 C102 O1 -37(3) . . . . ?
C202 O1 C199 C200 12.3(9) . . . . ?
Lu2 O1 C199 C200 177.3(7) . . . . ?
O1 C199 C200 C201 -19.5(13) . . . . ?
C199 C200 C201 C202 20.2(17) . . . . ?
C200 C201 C202 O1 -12.4(16) . . . . ?
C199 O1 C202 C201 -0.1(11) . . . . ?
Lu2 O1 C202 C201 -165.5(9) . . . . ?

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.086



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_90918c_a
_database_code_depnum_ccdc_archive 'CCDC 2133396'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C142 H168 Lu2 N6 O4 P4'
_chemical_formula_sum            'C142 H168 Lu2 N6 O4 P4'
_chemical_formula_weight         2496.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -27.2367 4.0307 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5232(14)
_cell_length_b                   15.3348(15)
_cell_length_c                   15.5621(15)
_cell_angle_alpha                85.697(4)
_cell_angle_beta                 70.525(4)
_cell_angle_gamma                77.353(4)
_cell_volume                     3188.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.88
_cell_measurement_theta_min      3.43
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.5795
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.497
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_temperature      172.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9980
_reflns_number_total             13112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.507
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0124(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1008
_refine_ls_restrained_S_all      1.122
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2775
_refine_ls_wR_factor_ref         0.2923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C49'
 2.8 with sigma of 0.05
 P1-C44'
 1.8 with sigma of 0.02
 C17-C18 = C18-C19 = C46-C47 = C47-C48 = C48-C49 = C58-C59
 1.4 with sigma of 0.02
 C52-C53 = C54-C55 = C61-C62 = C62-C63 = C68-C69 = C69-C70
 1.4 with sigma of 0.02
3. Rigid bond restraints
 P1, C44'
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C53, C54, C55
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C46' \\sim C47' \\sim C48' \\sim C49':
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C44') \\sim Ueq,
Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq, Uanis(C47') \\sim Ueq,
Uanis(C48') \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C71) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 C55, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C27, C26, C25, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C71, C70, C69, C68, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C64, C63, C62, C61, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C50, C55, C54, C53, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C44(0.65) C45(0.65) H45(0.65) C46(0.65) H46(0.65) C47(0.65)
 H47(0.65) C48(0.65) H48(0.65) C49(0.65) H49(0.65) C44'(0.35) C45'(0.35)
 H45'(0.35) C46'(0.35) H46'(0.35) C47'(0.35) H47'(0.35) C48'(0.35) H48'(0.35)
 C49'(0.35) H49'(0.35)
7.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C34(H34), C37(H37)
7.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C21(H21A,H21B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C20(H20), C19(H19), C18(H18), C17(H17),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C32(H32),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C45'(H45'), C46'(H46'),
 C47'(H47'), C48'(H48'), C49'(H49'), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C65(H65), C64(H64), C63(H63), C62(H62), C61(H61), C67(H67), C68(H68),
  C69(H69), C70(H70), C71(H71)
7.d Fitted hexagon refined as free rotating group:
 C16(C15,C20,C19,C18,C17), C44'(C45',C46',C47',C48',C49'), C60(C65,C64,C63,C62,
 C61), C66(C67,C68,C69,C70,C71)
7.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46412(3) 0.91291(2) 0.57569(2) 0.0311(2) Uani 1 1 d . . . . .
N1 N 0.3981(5) 0.8002(4) 0.5460(4) 0.0739(14) Uani 1 1 d . . . . .
N2 N 0.3007(5) 0.8978(4) 0.6542(4) 0.0795(15) Uani 1 1 d . . . . .
N3 N 0.2440(6) 0.7640(4) 0.6405(5) 0.0886(17) Uani 1 1 d . . . . .
O1 O 0.5550(6) 0.8551(4) 0.6469(5) 0.1111(19) Uani 1 1 d . . . . .
O2 O 0.5478(4) 0.9399(3) 0.4330(3) 0.0806(12) Uani 1 1 d . . . . .
P1 P 0.7056(3) 0.4998(2) 0.8645(3) 0.1393(12) Uani 1 1 d D U . . .
P2 P 0.7300(3) 0.76010(19) 0.05207(19) 0.1174(9) Uani 1 1 d . . . . .
C1 C 0.3111(6) 0.8202(5) 0.6143(5) 0.0743(17) Uani 1 1 d . . . . .
C2 C 0.4219(6) 0.7448(5) 0.4697(5) 0.0755(17) Uani 1 1 d . . . . .
C3 C 0.5096(6) 0.6776(5) 0.4490(5) 0.0774(17) Uani 1 1 d . . . . .
C4 C 0.5394(7) 0.6314(5) 0.3701(6) 0.091(2) Uani 1 1 d . . . . .
H4 H 0.598405 0.586023 0.356956 0.109 Uiso 1 1 calc R . . . .
C5 C 0.4881(9) 0.6469(7) 0.3071(7) 0.103(3) Uani 1 1 d . . . . .
H5 H 0.511072 0.613238 0.252458 0.123 Uiso 1 1 calc R . . . .
C6 C 0.4040(9) 0.7120(7) 0.3272(6) 0.103(3) Uani 1 1 d . . . . .
H6 H 0.367342 0.723061 0.285707 0.124 Uiso 1 1 calc R . . . .
C7 C 0.3690(6) 0.7635(5) 0.4070(5) 0.0828(19) Uani 1 1 d . . . . .
C8 C 0.5696(7) 0.6563(5) 0.5130(6) 0.090(2) Uani 1 1 d . . . . .
H8 H 0.532383 0.694721 0.568031 0.109 Uiso 1 1 calc R . . . .
C9 C 0.6693(9) 0.6779(8) 0.4759(9) 0.121(3) Uani 1 1 d . . . . .
H9A H 0.709519 0.650516 0.514263 0.182 Uiso 1 1 calc GR . . . .
H9B H 0.662913 0.742844 0.475057 0.182 Uiso 1 1 calc GR . . . .
H9C H 0.701883 0.654577 0.413747 0.182 Uiso 1 1 calc GR . . . .
C10 C 0.5771(10) 0.5581(6) 0.5465(8) 0.114(3) Uani 1 1 d . . . . .
H10A H 0.510129 0.547820 0.580212 0.171 Uiso 1 1 calc GR . . . .
H10B H 0.618167 0.546442 0.586580 0.171 Uiso 1 1 calc GR . . . .
H10C H 0.607759 0.517830 0.493982 0.171 Uiso 1 1 calc GR . . . .
C11 C 0.2830(7) 0.8425(7) 0.4199(6) 0.100(2) Uani 1 1 d . . . . .
H11 H 0.245873 0.849485 0.486686 0.120 Uiso 1 1 calc R . . . .
C12 C 0.3183(8) 0.9291(7) 0.3848(8) 0.112(3) Uani 1 1 d . . . . .
H12A H 0.357591 0.942912 0.420472 0.168 Uiso 1 1 calc GR . . . .
H12B H 0.260382 0.977902 0.390763 0.168 Uiso 1 1 calc GR . . . .
H12C H 0.359792 0.921980 0.320514 0.168 Uiso 1 1 calc GR . . . .
C13 C 0.2079(10) 0.8324(9) 0.3713(9) 0.133(4) Uani 1 1 d . . . . .
H13A H 0.146905 0.878323 0.393620 0.200 Uiso 1 1 calc GR . . . .
H13B H 0.191461 0.773045 0.384393 0.200 Uiso 1 1 calc GR . . . .
H13C H 0.238099 0.839297 0.305393 0.200 Uiso 1 1 calc GR . . . .
C14 C 0.2740(8) 0.6680(5) 0.6195(6) 0.092(2) Uani 1 1 d . . . . .
H14A H 0.342131 0.656276 0.574546 0.110 Uiso 1 1 calc R . . . .
H14B H 0.228632 0.652548 0.590371 0.110 Uiso 1 1 calc R . . . .
C16 C 0.3354(6) 0.6138(5) 0.7487(5) 0.118(3) Uani 1 1 d . . . . .
H16 H 0.376356 0.656962 0.732918 0.141 Uiso 1 1 calc R . . . .
C15 C 0.2735(5) 0.6082(4) 0.6987(4) 0.096(2) Uani 1 1 d G . . . .
C20 C 0.2136(5) 0.5451(4) 0.7217(5) 0.116(3) Uani 1 1 d G . . . .
H20 H 0.171214 0.541294 0.687528 0.139 Uiso 1 1 calc R . . . .
C19 C 0.2156(7) 0.4875(5) 0.7947(6) 0.148(5) Uani 1 1 d DG U . . .
H19 H 0.174665 0.444338 0.810426 0.177 Uiso 1 1 calc R . . . .
C18 C 0.2776(8) 0.4931(6) 0.8447(5) 0.169(6) Uani 1 1 d DG U . . .
H18 H 0.278960 0.453692 0.894572 0.202 Uiso 1 1 calc R . . . .
C17 C 0.3375(7) 0.5562(6) 0.8217(5) 0.138(4) Uani 1 1 d DG . . . .
H17 H 0.379807 0.560004 0.855819 0.165 Uiso 1 1 calc R . . . .
C21 C 0.1428(7) 0.7905(6) 0.7050(6) 0.095(2) Uani 1 1 d . . . . .
H21A H 0.127183 0.856155 0.712493 0.114 Uiso 1 1 calc R . . . .
H21B H 0.141472 0.763195 0.764967 0.114 Uiso 1 1 calc R . . . .
C22 C 0.0628(7) 0.7646(6) 0.6778(6) 0.093(2) Uani 1 1 d . U . . .
C23 C 0.0550(11) 0.7780(10) 0.5903(9) 0.144(5) Uani 1 1 d . U . . .
H23 H 0.103961 0.803807 0.545327 0.172 Uiso 1 1 calc R . . . .
C24 C -0.0187(12) 0.7560(11) 0.5660(11) 0.155(5) Uani 1 1 d . U . . .
H24 H -0.020059 0.764539 0.505254 0.186 Uiso 1 1 calc R . . . .
C25 C -0.0889(13) 0.7223(17) 0.6295(12) 0.187(8) Uani 1 1 d . U . . .
H25 H -0.146912 0.715200 0.617783 0.225 Uiso 1 1 calc R . . . .
C26 C -0.0761(16) 0.697(2) 0.7163(14) 0.231(12) Uani 1 1 d . U . . .
H26 H -0.118374 0.661902 0.757389 0.277 Uiso 1 1 calc R . . . .
C27 C -0.0041(9) 0.7221(11) 0.7399(10) 0.142(4) Uani 1 1 d . U . . .
H27 H -0.000270 0.710327 0.799547 0.171 Uiso 1 1 calc R . . . .
C28 C 0.2248(6) 0.9424(5) 0.7296(6) 0.087(2) Uani 1 1 d . . . . .
C29 C 0.1562(8) 1.0160(7) 0.7111(7) 0.105(3) Uani 1 1 d . . . . .
C30 C 0.0829(9) 1.0642(9) 0.7858(12) 0.134(4) Uani 1 1 d . . . . .
H30 H 0.033228 1.111475 0.775355 0.161 Uiso 1 1 calc R . . . .
C31 C 0.0822(11) 1.0438(12) 0.8732(11) 0.145(5) Uani 1 1 d . . . . .
H31 H 0.036508 1.079907 0.922736 0.174 Uiso 1 1 calc R . . . .
C32 C 0.1437(11) 0.9760(10) 0.8871(8) 0.131(4) Uani 1 1 d . . . . .
H32 H 0.137845 0.960539 0.948699 0.157 Uiso 1 1 calc R . . . .
C33 C 0.2200(9) 0.9216(6) 0.8189(6) 0.105(3) Uani 1 1 d . . . . .
C34 C 0.1560(9) 1.0412(8) 0.6144(9) 0.120(3) Uani 1 1 d . . . . .
H34 H 0.212622 0.998893 0.572169 0.144 Uiso 1 1 calc R . . . .
C35 C 0.0642(14) 1.0348(12) 0.5954(12) 0.166(6) Uani 1 1 d . . . . .
H35A H 0.007073 1.076681 0.634561 0.249 Uiso 1 1 calc GR . . . .
H35B H 0.052707 0.973756 0.607730 0.249 Uiso 1 1 calc GR . . . .
H35C H 0.072102 1.049680 0.531331 0.249 Uiso 1 1 calc GR . . . .
C36 C 0.1758(17) 1.1348(15) 0.5903(17) 0.216(9) Uani 1 1 d . U . . .
H36A H 0.120090 1.178529 0.628538 0.324 Uiso 1 1 calc GR . . . .
H36B H 0.182540 1.147118 0.525972 0.324 Uiso 1 1 calc GR . . . .
H36C H 0.237619 1.139085 0.600654 0.324 Uiso 1 1 calc GR . . . .
C37 C 0.2899(10) 0.8463(7) 0.8452(6) 0.117(3) Uani 1 1 d . U . . .
H37 H 0.332717 0.810896 0.789310 0.140 Uiso 1 1 calc R . . . .
C38 C 0.3577(13) 0.8771(10) 0.8881(9) 0.142(5) Uani 1 1 d . U . . .
H38A H 0.398364 0.914495 0.844557 0.213 Uiso 1 1 calc GR . . . .
H38B H 0.401407 0.824864 0.904166 0.213 Uiso 1 1 calc GR . . . .
H38C H 0.316795 0.911752 0.943196 0.213 Uiso 1 1 calc GR . . . .
C39 C 0.2338(17) 0.7820(10) 0.9174(10) 0.183(7) Uani 1 1 d . U . . .
H39A H 0.198559 0.813636 0.975341 0.274 Uiso 1 1 calc GR . . . .
H39B H 0.282278 0.729670 0.926359 0.274 Uiso 1 1 calc GR . . . .
H39C H 0.185659 0.762636 0.895375 0.274 Uiso 1 1 calc GR . . . .
C40 C 0.6161(10) 0.8061(8) 0.6936(9) 0.123(4) Uani 1 1 d . . . . .
H40A H 0.618724 0.844514 0.740736 0.148 Uiso 1 1 calc R . . . .
H40B H 0.684614 0.788223 0.650443 0.148 Uiso 1 1 calc R . . . .
C41 C 0.5807(11) 0.7237(8) 0.7386(9) 0.127(4) Uani 1 1 d . . . . .
H41A H 0.570176 0.689332 0.692491 0.153 Uiso 1 1 calc R . . . .
H41B H 0.515216 0.742443 0.786346 0.153 Uiso 1 1 calc R . . . .
C42 C 0.6502(13) 0.6629(9) 0.7812(11) 0.142(4) Uani 1 1 d . . . . .
H42A H 0.657469 0.696336 0.829737 0.170 Uiso 1 1 calc R . . . .
H42B H 0.716735 0.647197 0.734234 0.170 Uiso 1 1 calc R . . . .
C43 C 0.6180(13) 0.5772(9) 0.8219(10) 0.140(5) Uani 1 1 d . . . . .
H43A H 0.604802 0.546414 0.774856 0.168 Uiso 1 1 calc R . . . .
H43B H 0.554238 0.592892 0.872548 0.168 Uiso 1 1 calc R . . . .
C44 C 0.645(2) 0.4039(16) 0.8898(19) 0.118(6) Uani 0.65 1 d . U P A 1
C45 C 0.707(2) 0.3167(12) 0.8747(15) 0.108(5) Uani 0.65 1 d . U P A 1
H45 H 0.777137 0.311280 0.851322 0.130 Uiso 0.65 1 calc R . P A 1
C46 C 0.6693(16) 0.2408(15) 0.8926(16) 0.128(5) Uani 0.65 1 d D U P A 1
H46 H 0.711931 0.183337 0.881748 0.154 Uiso 0.65 1 calc R . P A 1
C47 C 0.5651(15) 0.2508(14) 0.9276(14) 0.126(5) Uani 0.65 1 d D U P A 1
H47 H 0.539021 0.198381 0.947093 0.151 Uiso 0.65 1 calc R . P A 1
C48 C 0.4972(16) 0.3320(11) 0.9359(14) 0.125(5) Uani 0.65 1 d D U P A 1
H48 H 0.427396 0.335411 0.952239 0.151 Uiso 0.65 1 calc R . P A 1
C49 C 0.5387(17) 0.4073(13) 0.9187(16) 0.124(5) Uani 0.65 1 d D U P A 1
H49 H 0.494985 0.464290 0.926327 0.148 Uiso 0.65 1 calc R . P A 1
C44' C 0.679(2) 0.3884(14) 0.868(3) 0.109(12) Uani 0.35 1 d D U P A 2
C45' C 0.7490(18) 0.3083(19) 0.849(3) 0.17(3) Uani 0.35 1 d G U P A 2
H45' H 0.818171 0.308869 0.824444 0.201 Uiso 0.35 1 calc R . P A 2
C46' C 0.718(2) 0.2275(14) 0.866(3) 0.133(8) Uani 0.35 1 d G U P A 2
H46' H 0.765340 0.172794 0.853495 0.160 Uiso 0.35 1 calc R . P A 2
C47' C 0.616(3) 0.2267(14) 0.903(2) 0.131(7) Uani 0.35 1 d G U P A 2
H47' H 0.594986 0.171492 0.914548 0.157 Uiso 0.35 1 calc R . P A 2
C48' C 0.5466(19) 0.3068(19) 0.922(2) 0.128(6) Uani 0.35 1 d G U P A 2
H48' H 0.477463 0.306264 0.946550 0.153 Uiso 0.35 1 calc R . P A 2
C49' C 0.578(2) 0.3876(14) 0.905(2) 0.129(7) Uani 0.35 1 d DG U P A 2
H49' H 0.530292 0.442341 0.917499 0.154 Uiso 0.35 1 calc R . P A 2
C50 C 0.8118(16) 0.4714(11) 0.7545(13) 0.162(5) Uani 1 1 d . U . . .
C51 C 0.7952(19) 0.4450(13) 0.6788(14) 0.186(6) Uani 1 1 d . U . . .
H51 H 0.730216 0.443884 0.678277 0.224 Uiso 1 1 calc R . . . .
C52 C 0.882(2) 0.4195(15) 0.6017(17) 0.208(7) Uani 1 1 d D U . . .
H52 H 0.870390 0.401884 0.549594 0.250 Uiso 1 1 calc R . . . .
C53 C 0.981(2) 0.417(2) 0.592(2) 0.260(11) Uani 1 1 d D U . . .
H53 H 1.035120 0.398139 0.537455 0.312 Uiso 1 1 calc R . . . .
C54 C 0.992(2) 0.445(2) 0.672(2) 0.274(11) Uani 1 1 d D U . . .
H54 H 1.057193 0.445542 0.673410 0.329 Uiso 1 1 calc R . . . .
C55 C 0.907(2) 0.472(2) 0.753(2) 0.268(13) Uani 1 1 d D U . . .
H55 H 0.917389 0.490813 0.805068 0.321 Uiso 1 1 calc R . . . .
C56 C 0.5806(8) 0.8852(6) 0.3549(6) 0.095(2) Uani 1 1 d . . . . .
H56A H 0.537656 0.840839 0.365104 0.114 Uiso 1 1 calc R . . . .
H56B H 0.649611 0.851980 0.346576 0.114 Uiso 1 1 calc R . . . .
C57 C 0.5786(9) 0.9371(7) 0.2689(6) 0.104(3) Uani 1 1 d . . . . .
H57A H 0.511672 0.976097 0.280145 0.125 Uiso 1 1 calc R . . . .
H57B H 0.627638 0.976328 0.254988 0.125 Uiso 1 1 calc R . . . .
C58 C 0.6015(9) 0.8800(7) 0.1867(7) 0.114(3) Uani 1 1 d D . . . .
H58A H 0.551835 0.841539 0.200411 0.137 Uiso 1 1 calc R . . . .
H58B H 0.593446 0.919602 0.135351 0.137 Uiso 1 1 calc R . . . .
C59 C 0.6975(9) 0.8253(7) 0.1587(7) 0.120(3) Uani 1 1 d D . . . .
H59A H 0.703782 0.782830 0.208560 0.144 Uiso 1 1 calc R . . . .
H59B H 0.746993 0.863373 0.149484 0.144 Uiso 1 1 calc R . . . .
C60 C 0.7481(9) 0.8477(5) -0.0349(6) 0.141(4) Uani 1 1 d . U . . .
C65 C 0.8347(8) 0.8817(7) -0.0656(7) 0.163(5) Uani 1 1 d G U . . .
H65 H 0.886720 0.860335 -0.040378 0.195 Uiso 1 1 calc R . . . .
C64 C 0.8451(10) 0.9470(8) -0.1331(8) 0.173(5) Uani 1 1 d G U . . .
H64 H 0.904342 0.970213 -0.154091 0.208 Uiso 1 1 calc R . . . .
C63 C 0.7690(13) 0.9782(8) -0.1700(8) 0.246(9) Uani 1 1 d DG U . . .
H63 H 0.776147 1.022824 -0.216179 0.295 Uiso 1 1 calc R . . . .
C62 C 0.6824(11) 0.9442(9) -0.1393(9) 0.221(8) Uani 1 1 d DG U . . .
H62 H 0.630328 0.965558 -0.164553 0.266 Uiso 1 1 calc R . . . .
C61 C 0.6719(9) 0.8789(8) -0.0718(8) 0.205(7) Uani 1 1 d DG U . . .
H61 H 0.612703 0.855680 -0.050838 0.246 Uiso 1 1 calc R . . . .
C66 C 0.8553(7) 0.7061(6) 0.0372(7) 0.134(4) Uani 1 1 d . U . . .
C67 C 0.9116(10) 0.7220(7) 0.0889(8) 0.167(5) Uani 1 1 d G U . . .
H67 H 0.882654 0.763679 0.137609 0.200 Uiso 1 1 calc R . . . .
C68 C 1.0103(10) 0.6769(9) 0.0693(12) 0.235(9) Uani 1 1 d DG U . . .
H68 H 1.048813 0.687787 0.104685 0.282 Uiso 1 1 calc R . . . .
C69 C 1.0527(7) 0.6160(9) -0.0020(12) 0.246(11) Uani 1 1 d DG U . . .
H69 H 1.120171 0.585153 -0.015328 0.295 Uiso 1 1 calc R . . . .
C70 C 0.9964(10) 0.6001(7) -0.0537(9) 0.251(10) Uani 1 1 d DG U . . .
H70 H 1.025370 0.558408 -0.102418 0.301 Uiso 1 1 calc R . . . .
C71 C 0.8977(10) 0.6452(7) -0.0341(7) 0.172(5) Uani 1 1 d G U . . .
H71 H 0.859210 0.634300 -0.069495 0.206 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Lu1 3.5224(7) 2_676 ?
Lu1 N1 2.294(6) . ?
Lu1 N2 2.333(6) . ?
Lu1 O1 2.018(7) . ?
Lu1 O2 2.205(5) . ?
Lu1 O2 2.223(5) 2_676 ?
Lu1 C1 2.772(7) . ?
N1 C1 1.344(10) . ?
N1 C2 1.414(9) . ?
N2 C1 1.340(9) . ?
N2 C28 1.411(10) . ?
N3 C1 1.382(10) . ?
N3 C14 1.470(11) . ?
N3 C21 1.465(11) . ?
O1 C40 1.392(13) . ?
O2 C56 1.414(10) . ?
P1 C43 1.803(15) . ?
P1 C44 1.83(2) . ?
P1 C44' 1.823(16) . ?
P1 C50 1.89(2) . ?
P2 C59 1.870(11) . ?
P2 C60 1.830(8) . ?
P2 C66 1.772(10) . ?
C2 C3 1.411(11) . ?
C2 C7 1.409(11) . ?
C3 C4 1.356(11) . ?
C3 C8 1.506(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(12) . ?
C7 C11 1.508(13) . ?
C8 H8 1.0000 . ?
C8 C9 1.470(15) . ?
C8 C10 1.549(13) . ?
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 H11 1.0000 . ?
C11 C12 1.525(14) . ?
C11 C13 1.558(15) . ?
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 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.478(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C16 C17 1.3900 . ?
C15 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(13) . ?
C22 C23 1.401(16) . ?
C22 C27 1.363(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.33(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.44(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.35(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(14) . ?
C28 C33 1.384(13) . ?
C29 C30 1.411(15) . ?
C29 C34 1.525(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.27(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.413(15) . ?
C33 C37 1.492(16) . ?
C34 H34 1.0000 . ?
C34 C35 1.483(19) . ?
C34 C36 1.52(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.53(2) . ?
C37 C39 1.572(16) . ?
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 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.503(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.507(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.515(18) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.43(3) . ?
C44 C49 1.44(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.36(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.403(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(16) . ?
C49 H49 0.9500 . ?
C44' C45' 1.3900 . ?
C44' C49' 1.3900 . ?
C45' H45' 0.9500 . ?
C45' C46' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C47' 1.3900 . ?
C47' H47' 0.9500 . ?
C47' C48' 1.3900 . ?
C48' H48' 0.9500 . ?
C48' C49' 1.3900 . ?
C49' H49' 0.9500 . ?
C50 C51 1.38(3) . ?
C50 C55 1.38(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.43(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(18) . ?
C53 H53 0.9500 . ?
C53 C54 1.43(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.441(18) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.512(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.506(14) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.405(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.3900 . ?
C60 C61 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?

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 Lu1 125.36(15) . 2_676 ?
N1 Lu1 N2 57.4(2) . . ?
N1 Lu1 C1 28.8(2) . . ?
N2 Lu1 Lu1 126.04(14) . 2_676 ?
N2 Lu1 C1 28.8(2) . . ?
O1 Lu1 Lu1 117.7(2) . 2_676 ?
O1 Lu1 N1 105.4(2) . . ?
O1 Lu1 N2 110.1(3) . . ?
O1 Lu1 O2 112.3(3) . . ?
O1 Lu1 O2 111.2(2) . 2_676 ?
O1 Lu1 C1 107.7(3) . . ?
O2 Lu1 Lu1 37.48(12) . 2_676 ?
O2 Lu1 Lu1 37.13(12) 2_676 2_676 ?
O2 Lu1 N1 96.84(19) . . ?
O2 Lu1 N1 143.0(2) 2_676 . ?
O2 Lu1 N2 103.3(2) 2_676 . ?
O2 Lu1 N2 135.0(2) . . ?
O2 Lu1 O2 74.60(19) . 2_676 ?
O2 Lu1 C1 127.7(2) 2_676 . ?
O2 Lu1 C1 120.0(2) . . ?
C1 Lu1 Lu1 134.37(15) . 2_676 ?
C1 N1 Lu1 95.7(4) . . ?
C1 N1 C2 128.2(6) . . ?
C2 N1 Lu1 133.8(5) . . ?
C1 N2 Lu1 94.1(5) . . ?
C1 N2 C28 131.3(6) . . ?
C28 N2 Lu1 133.4(5) . . ?
C1 N3 C14 122.2(7) . . ?
C1 N3 C21 123.0(7) . . ?
C21 N3 C14 113.8(7) . . ?
C40 O1 Lu1 173.6(7) . . ?
Lu1 O2 Lu1 105.40(19) . 2_676 ?
C56 O2 Lu1 122.6(5) . 2_676 ?
C56 O2 Lu1 130.1(5) . . ?
C43 P1 C44 99.8(10) . . ?
C43 P1 C44' 108.6(12) . . ?
C43 P1 C50 99.6(8) . . ?
C44 P1 C50 105.6(11) . . ?
C44' P1 C50 90.3(12) . . ?
C60 P2 C59 101.5(4) . . ?
C66 P2 C59 101.6(6) . . ?
C66 P2 C60 100.9(5) . . ?
N1 C1 Lu1 55.4(4) . . ?
N1 C1 N3 122.5(6) . . ?
N2 C1 Lu1 57.1(4) . . ?
N2 C1 N1 111.9(6) . . ?
N2 C1 N3 125.6(7) . . ?
N3 C1 Lu1 170.7(6) . . ?
C3 C2 N1 118.6(7) . . ?
C7 C2 N1 121.5(7) . . ?
C7 C2 C3 119.2(7) . . ?
C2 C3 C8 121.1(7) . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 C8 119.9(7) . . ?
C3 C4 H4 118.3 . . ?
C3 C4 C5 123.5(9) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.3(8) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(9) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C11 121.2(7) . . ?
C6 C7 C2 118.4(8) . . ?
C6 C7 C11 120.1(8) . . ?
C3 C8 H8 106.7 . . ?
C3 C8 C10 112.0(7) . . ?
C9 C8 C3 113.7(8) . . ?
C9 C8 H8 106.7 . . ?
C9 C8 C10 110.6(9) . . ?
C10 C8 H8 106.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 108.0 . . ?
C7 C11 C12 112.0(8) . . ?
C7 C11 C13 113.8(9) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 106.8(9) . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
N3 C14 C15 115.2(7) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C15 C14 119.6(6) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C14 120.4(6) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
N3 C21 H21A 108.5 . . ?
N3 C21 H21B 108.5 . . ?
N3 C21 C22 114.9(7) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C23 C22 C21 123.6(8) . . ?
C27 C22 C21 118.9(10) . . ?
C27 C22 C23 117.5(10) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.7(11) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.1(15) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(15) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(15) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.8(14) . . ?
C26 C27 H27 120.1 . . ?
N2 C28 C29 117.2(8) . . ?
C33 C28 N2 122.9(8) . . ?
C33 C28 C29 119.7(8) . . ?
C28 C29 C34 122.3(8) . . ?
C30 C29 C28 117.9(11) . . ?
C30 C29 C34 119.8(11) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(13) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(11) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 117.2 . . ?
C31 C32 C33 125.6(13) . . ?
C33 C32 H32 117.2 . . ?
C28 C33 C32 116.6(11) . . ?
C28 C33 C37 123.7(8) . . ?
C32 C33 C37 119.8(10) . . ?
C29 C34 H34 107.1 . . ?
C35 C34 C29 115.4(11) . . ?
C35 C34 H34 107.1 . . ?
C35 C34 C36 108.9(12) . . ?
C36 C34 C29 110.9(13) . . ?
C36 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37 108.5 . . ?
C33 C37 C38 113.3(10) . . ?
C33 C37 C39 112.6(12) . . ?
C38 C37 H37 108.5 . . ?
C38 C37 C39 105.4(10) . . ?
C39 C37 H37 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 H40A 109.0 . . ?
O1 C40 H40B 109.0 . . ?
O1 C40 C41 112.9(10) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C40 C41 C42 115.0(11) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C41 C42 C43 115.4(12) . . ?
H42A C42 H42B 107.5 . . ?
C43 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
P1 C43 H43A 108.4 . . ?
P1 C43 H43B 108.4 . . ?
C42 C43 P1 115.7(10) . . ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 P1 117.9(19) . . ?
C45 C44 C49 115.7(19) . . ?
C49 C44 P1 126.3(18) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 123(2) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 H46 121.3 . . ?
C45 C46 C47 117(2) . . ?
C47 C46 H46 121.3 . . ?
C46 C47 H47 117.6 . . ?
C48 C47 C46 125(2) . . ?
C48 C47 H47 117.6 . . ?
C47 C48 H48 122.4 . . ?
C49 C48 C47 115.3(19) . . ?
C49 C48 H48 122.4 . . ?
C44 C49 H49 118.3 . . ?
C48 C49 C44 123(2) . . ?
C48 C49 H49 118.3 . . ?
C45' C44' P1 126.4(18) . . ?
C45' C44' C49' 120.0 . . ?
C49' C44' P1 113.1(18) . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C47' C46' C45' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C49' C48' C47' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C44' C49' H49' 120.0 . . ?
C48' C49' C44' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C51 C50 P1 120.7(17) . . ?
C51 C50 C55 121(2) . . ?
C55 C50 P1 118.7(18) . . ?
C50 C51 H51 122.3 . . ?
C50 C51 C52 115(2) . . ?
C52 C51 H51 122.3 . . ?
C51 C52 H52 115.3 . . ?
C53 C52 C51 129(3) . . ?
C53 C52 H52 115.3 . . ?
C52 C53 H53 124.1 . . ?
C52 C53 C54 112(3) . . ?
C54 C53 H53 124.1 . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 122(3) . . ?
C55 C54 H54 119.2 . . ?
C50 C55 C54 121(3) . . ?
C50 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
O2 C56 H56A 108.9 . . ?
O2 C56 H56B 108.9 . . ?
O2 C56 C57 113.2(7) . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 C56 114.5(8) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C57 C58 H58A 108.5 . . ?
C57 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C59 C58 C57 115.0(11) . . ?
C59 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
P2 C59 H59A 108.4 . . ?
P2 C59 H59B 108.4 . . ?
C58 C59 P2 115.4(9) . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C65 C60 P2 122.5(7) . . ?
C65 C60 C61 120.0 . . ?
C61 C60 P2 117.5(7) . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C67 C66 P2 125.2(7) . . ?
C67 C66 C71 120.0 . . ?
C71 C66 P2 114.8(7) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Lu1 N1 C1 N2 8.8(6) . . . . ?
Lu1 N1 C1 N3 -169.1(6) . . . . ?
Lu1 N1 C2 C3 71.7(8) . . . . ?
Lu1 N1 C2 C7 -98.6(8) . . . . ?
Lu1 N2 C1 N1 -8.6(6) . . . . ?
Lu1 N2 C1 N3 169.2(7) . . . . ?
Lu1 N2 C28 C29 93.0(10) . . . . ?
Lu1 N2 C28 C33 -81.8(9) . . . . ?
Lu1 O2 C56 C57 145.7(7) . . . . ?
Lu1 O2 C56 C57 -16.2(11) 2_676 . . . ?
N1 C2 C3 C4 -172.1(7) . . . . ?
N1 C2 C3 C8 8.3(10) . . . . ?
N1 C2 C7 C6 172.6(7) . . . . ?
N1 C2 C7 C11 -1.5(11) . . . . ?
N2 C28 C29 C30 -176.8(9) . . . . ?
N2 C28 C29 C34 6.5(13) . . . . ?
N2 C28 C33 C32 175.7(9) . . . . ?
N2 C28 C33 C37 -4.4(14) . . . . ?
N3 C14 C15 C16 -61.3(10) . . . . ?
N3 C14 C15 C20 120.4(7) . . . . ?
N3 C21 C22 C23 -46.5(14) . . . . ?
N3 C21 C22 C27 130.6(11) . . . . ?
O1 C40 C41 C42 173.5(12) . . . . ?
O2 C56 C57 C58 -173.2(9) . . . . ?
P1 C44 C45 C46 179.0(18) . . . . ?
P1 C44 C49 C48 179(2) . . . . ?
P1 C44' C45' C46' 171(3) . . . . ?
P1 C44' C49' C48' -173(3) . . . . ?
P1 C50 C51 C52 -175.9(15) . . . . ?
P1 C50 C55 C54 176(3) . . . . ?
P2 C60 C65 C64 178.7(7) . . . . ?
P2 C60 C61 C62 -178.8(7) . . . . ?
P2 C66 C67 C68 -178.5(8) . . . . ?
P2 C66 C71 C70 178.6(7) . . . . ?
C1 N1 C2 C3 -129.9(8) . . . . ?
C1 N1 C2 C7 59.8(10) . . . . ?
C1 N2 C28 C29 -102.9(10) . . . . ?
C1 N2 C28 C33 82.4(12) . . . . ?
C1 N3 C14 C15 109.5(9) . . . . ?
C1 N3 C21 C22 135.8(8) . . . . ?
C2 N1 C1 Lu1 -164.5(8) . . . . ?
C2 N1 C1 N2 -155.7(7) . . . . ?
C2 N1 C1 N3 26.4(11) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C2 C3 C8 C9 -113.9(9) . . . . ?
C2 C3 C8 C10 119.7(9) . . . . ?
C2 C7 C11 C12 82.5(10) . . . . ?
C2 C7 C11 C13 -156.2(9) . . . . ?
C3 C2 C7 C6 2.3(11) . . . . ?
C3 C2 C7 C11 -171.8(7) . . . . ?
C3 C4 C5 C6 0.0(15) . . . . ?
C4 C3 C8 C9 66.5(11) . . . . ?
C4 C3 C8 C10 -59.9(11) . . . . ?
C4 C5 C6 C7 0.9(15) . . . . ?
C5 C6 C7 C2 -2.1(14) . . . . ?
C5 C6 C7 C11 172.1(9) . . . . ?
C6 C7 C11 C12 -91.5(11) . . . . ?
C6 C7 C11 C13 29.7(13) . . . . ?
C7 C2 C3 C4 -1.5(11) . . . . ?
C7 C2 C3 C8 178.9(7) . . . . ?
C8 C3 C4 C5 180.0(9) . . . . ?
C14 N3 C1 N1 21.4(12) . . . . ?
C14 N3 C1 N2 -156.1(8) . . . . ?
C14 N3 C21 C22 -55.0(10) . . . . ?
C14 C15 C20 C19 178.2(8) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C17 C16 C15 C14 -178.2(7) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C21 N3 C1 N1 -170.3(8) . . . . ?
C21 N3 C1 N2 12.1(12) . . . . ?
C21 N3 C14 C15 -59.7(11) . . . . ?
C21 C22 C23 C24 -178.7(14) . . . . ?
C21 C22 C27 C26 -178.9(18) . . . . ?
C22 C23 C24 C25 2(3) . . . . ?
C23 C22 C27 C26 -2(3) . . . . ?
C23 C24 C25 C26 -10(3) . . . . ?
C24 C25 C26 C27 13(4) . . . . ?
C25 C26 C27 C22 -6(4) . . . . ?
C27 C22 C23 C24 4(2) . . . . ?
C28 N2 C1 Lu1 -168.5(10) . . . . ?
C28 N2 C1 N1 -177.1(8) . . . . ?
C28 N2 C1 N3 0.7(13) . . . . ?
C28 C29 C30 C31 4.1(17) . . . . ?
C28 C29 C34 C35 116.6(13) . . . . ?
C28 C29 C34 C36 -119.1(14) . . . . ?
C28 C33 C37 C38 113.5(11) . . . . ?
C28 C33 C37 C39 -127.0(10) . . . . ?
C29 C28 C33 C32 1.1(14) . . . . ?
C29 C28 C33 C37 -179.0(10) . . . . ?
C29 C30 C31 C32 -6(2) . . . . ?
C30 C29 C34 C35 -60.1(16) . . . . ?
C30 C29 C34 C36 64.2(16) . . . . ?
C30 C31 C32 C33 5(2) . . . . ?
C31 C32 C33 C28 -2.9(19) . . . . ?
C31 C32 C33 C37 177.2(14) . . . . ?
C32 C33 C37 C38 -66.6(14) . . . . ?
C32 C33 C37 C39 52.9(14) . . . . ?
C33 C28 C29 C30 -1.8(14) . . . . ?
C33 C28 C29 C34 -178.6(10) . . . . ?
C34 C29 C30 C31 -179.0(12) . . . . ?
C40 C41 C42 C43 -176.7(14) . . . . ?
C41 C42 C43 P1 175.0(11) . . . . ?
C43 P1 C44 C45 144.4(18) . . . . ?
C43 P1 C44 C49 -32(2) . . . . ?
C43 P1 C44' C45' 143.4(19) . . . . ?
C43 P1 C44' C49' -45(2) . . . . ?
C43 P1 C50 C51 -50.8(15) . . . . ?
C43 P1 C50 C55 133.3(19) . . . . ?
C44 P1 C43 C42 -172.1(15) . . . . ?
C44 P1 C50 C51 52.3(18) . . . . ?
C44 P1 C50 C55 -124(2) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C44 C49 C48 3(3) . . . . ?
C45 C46 C47 C48 8(3) . . . . ?
C46 C47 C48 C49 -9(3) . . . . ?
C47 C48 C49 C44 3(3) . . . . ?
C49 C44 C45 C46 -5(3) . . . . ?
C44' P1 C43 C42 -158.0(16) . . . . ?
C44' P1 C50 C51 58.2(19) . . . . ?
C44' P1 C50 C55 -118(2) . . . . ?
C44' C45' C46' C47' 0.0 . . . . ?
C45' C44' C49' C48' 0.0 . . . . ?
C45' C46' C47' C48' 0.0 . . . . ?
C46' C47' C48' C49' 0.0 . . . . ?
C47' C48' C49' C44' 0.0 . . . . ?
C49' C44' C45' C46' 0.0 . . . . ?
C50 P1 C43 C42 -64.4(13) . . . . ?
C50 P1 C44 C45 41(2) . . . . ?
C50 P1 C44 C49 -135(2) . . . . ?
C50 P1 C44' C45' 43(2) . . . . ?
C50 P1 C44' C49' -144.9(18) . . . . ?
C50 C51 C52 C53 1(4) . . . . ?
C51 C50 C55 C54 0(4) . . . . ?
C51 C52 C53 C54 -1(5) . . . . ?
C52 C53 C54 C55 0(5) . . . . ?
C53 C54 C55 C50 0(6) . . . . ?
C55 C50 C51 C52 0(3) . . . . ?
C56 C57 C58 C59 -62.5(13) . . . . ?
C57 C58 C59 P2 -175.9(7) . . . . ?
C59 P2 C60 C65 78.3(7) . . . . ?
C59 P2 C60 C61 -103.0(7) . . . . ?
C59 P2 C66 C67 -7.0(8) . . . . ?
C59 P2 C66 C71 174.4(6) . . . . ?
C60 P2 C59 C58 73.3(9) . . . . ?
C60 P2 C66 C67 97.3(7) . . . . ?
C60 P2 C66 C71 -81.3(6) . . . . ?
C60 C65 C64 C63 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C66 P2 C59 C58 177.1(8) . . . . ?
C66 P2 C60 C65 -26.1(7) . . . . ?
C66 P2 C60 C61 152.7(6) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
C71 C66 C67 C68 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.055 0.269 0.710 29.7 8.6 ?
2 -0.055 0.731 0.290 29.7 8.7 ?
3 0.111 0.056 0.366 9.4 2.8 ?
4 0.889 0.944 0.634 9.4 2.7 ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT241_ga_90918c_a         
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of C26 Check
RESPONSE: Although a RIGU command was applied to the phenyl ring, it was not 
possible to refine this disorder because of the low quality of the data.
;
_vrf_PLAT242_ga_90918c_a         
;
PROBLEM: Low 'MainMol'Ueq as Compared to Neighbors of Lu1 Check
RESPONSE: This residual peak is caused by heavy Lu atom and cannot be resolved 
after applied ISOR.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_210901b_a
_database_code_depnum_ccdc_archive 'CCDC 2133403'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Fudan University
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H71 Lu N4 O'
_chemical_formula_sum            'C53 H71 Lu N4 O'
_chemical_formula_weight         955.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8584(6)
_cell_length_b                   11.5196(6)
_cell_length_c                   21.0813(12)
_cell_angle_alpha                82.416(2)
_cell_angle_beta                 84.118(2)
_cell_angle_gamma                65.697(2)
_cell_volume                     2378.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1300 before and 0.0900 after correction. The Ratio of minimum to maximum transmission is 0.7107. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8673
_reflns_number_total             10376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10376
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.030
_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)+(0.0382P)²+2.3416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-H50A = C50-H50B = C51-H51A = C51-H51B = C53-H53A = C53-H53B
 1.02 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq, Uanis(C52') \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(C52')=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C33(H33A,H33B), C40(H40A,H40B), C52(H52A,H52B), C52'(H52C,H52D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C42(H42), C43(H43), C44(H44), C45(H45)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75845(2) 0.60373(2) 0.32457(2) 0.02278(6) Uani 1 1 d . . . . .
N1 N 0.7298(3) 0.6876(3) 0.21890(14) 0.0208(6) Uani 1 1 d . . . . .
N2 N 0.5840(3) 0.7975(3) 0.29295(14) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.5598(3) 0.8917(3) 0.18262(15) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.6917(4) 0.6029(3) 0.44704(17) 0.0349(8) Uani 1 1 d . . . . .
C1 C 0.6205(4) 0.7958(3) 0.23050(18) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.7721(4) 0.6238(3) 0.16263(17) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.9063(4) 0.5942(3) 0.13751(17) 0.0240(8) Uani 1 1 d . . . . .
C4 C 0.9592(4) 0.5087(3) 0.09049(18) 0.0278(8) Uani 1 1 d . . . . .
H4 H 1.050304 0.486361 0.074614 0.033 Uiso 1 1 calc R . . . .
C5 C 0.8822(4) 0.4562(4) 0.06666(19) 0.0304(9) Uani 1 1 d . . . . .
H5 H 0.920557 0.396542 0.035584 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7486(4) 0.4915(4) 0.08855(19) 0.0299(9) Uani 1 1 d . . . . .
H6 H 0.694302 0.458503 0.070639 0.036 Uiso 1 1 calc R . . . .
C7 C 0.6914(4) 0.5744(3) 0.13638(18) 0.0252(8) Uani 1 1 d . . . . .
C8 C 0.9949(4) 0.6545(4) 0.15809(19) 0.0288(9) Uani 1 1 d . . . . .
H8 H 0.942660 0.712093 0.191821 0.035 Uiso 1 1 calc R . . . .
C9 C 1.0313(4) 0.7357(4) 0.1016(2) 0.0381(10) Uani 1 1 d . . . . .
H9A H 1.089410 0.679895 0.069627 0.057 Uiso 1 1 calc GR . . . .
H9B H 1.079427 0.781237 0.117159 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.948346 0.797867 0.082143 0.057 Uiso 1 1 calc GR . . . .
C10 C 1.1257(4) 0.5539(4) 0.1865(2) 0.0405(10) Uani 1 1 d . . . . .
H10A H 1.103249 0.500929 0.222133 0.061 Uiso 1 1 calc GR . . . .
H10B H 1.176228 0.597016 0.202157 0.061 Uiso 1 1 calc GR . . . .
H10C H 1.181183 0.499670 0.153382 0.061 Uiso 1 1 calc GR . . . .
C11 C 0.5449(4) 0.6045(4) 0.1589(2) 0.0352(10) Uani 1 1 d . . . . .
H11 H 0.521683 0.660867 0.194432 0.042 Uiso 1 1 calc R . . . .
C12 C 0.5235(5) 0.4842(5) 0.1855(3) 0.0500(13) Uani 1 1 d . . . . .
H12A H 0.431284 0.508293 0.204601 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.588599 0.436105 0.218282 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.536974 0.430811 0.150724 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.4497(5) 0.6779(5) 0.1054(3) 0.0527(13) Uani 1 1 d . . . . .
H13A H 0.463565 0.755766 0.089525 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.355767 0.701146 0.121905 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.468604 0.624005 0.070280 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.4765(4) 0.8847(4) 0.33009(18) 0.0267(8) Uani 1 1 d . . . . .
C15 C 0.4951(4) 0.9790(4) 0.35942(19) 0.0341(9) Uani 1 1 d . . . . .
C16 C 0.3974(5) 1.0435(4) 0.4055(2) 0.0453(12) Uani 1 1 d . . . . .
H16 H 0.409774 1.105991 0.426221 0.054 Uiso 1 1 calc R . . . .
C17 C 0.2842(5) 1.0193(5) 0.4216(2) 0.0517(13) Uani 1 1 d . . . . .
H17 H 0.220966 1.062927 0.454016 0.062 Uiso 1 1 calc R . . . .
C18 C 0.2618(5) 0.9324(4) 0.3910(2) 0.0419(11) Uani 1 1 d . . . . .
H18 H 0.181091 0.918991 0.401084 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3567(4) 0.8634(4) 0.34516(19) 0.0318(9) Uani 1 1 d . . . . .
C20 C 0.6146(5) 1.0157(4) 0.3413(2) 0.0425(11) Uani 1 1 d . . . . .
H20 H 0.670222 0.963799 0.306111 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7057(6) 0.9883(5) 0.3969(3) 0.0559(14) Uani 1 1 d . . . . .
H21A H 0.655229 1.042636 0.430891 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.784865 1.006664 0.381740 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.735556 0.898110 0.413800 0.084 Uiso 1 1 calc GR . . . .
C22 C 0.5687(7) 1.1575(5) 0.3162(3) 0.0617(15) Uani 1 1 d . . . . .
H22A H 0.506898 1.177734 0.281729 0.093 Uiso 1 1 calc GR . . . .
H22B H 0.647795 1.174870 0.299782 0.093 Uiso 1 1 calc GR . . . .
H22C H 0.522042 1.210485 0.351209 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.3275(4) 0.7690(4) 0.3122(2) 0.0405(11) Uani 1 1 d . . . . .
H23 H 0.415028 0.710281 0.292319 0.049 Uiso 1 1 calc R . . . .
C24 C 0.2700(5) 0.6865(5) 0.3573(3) 0.0575(14) Uani 1 1 d . . . . .
H24A H 0.324535 0.651520 0.395048 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.272224 0.616092 0.335089 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.176374 0.738869 0.370855 0.086 Uiso 1 1 calc GR . . . .
C25 C 0.2317(7) 0.8350(6) 0.2593(3) 0.0754(19) Uani 1 1 d . . . . .
H25A H 0.143537 0.890710 0.277539 0.113 Uiso 1 1 calc GR . . . .
H25B H 0.220901 0.770758 0.236837 0.113 Uiso 1 1 calc GR . . . .
H25C H 0.268280 0.886571 0.228963 0.113 Uiso 1 1 calc GR . . . .
C26 C 0.6390(4) 0.9060(4) 0.12327(18) 0.0293(9) Uani 1 1 d . . . . .
H26A H 0.577455 0.939696 0.087458 0.035 Uiso 1 1 calc R . . . .
H26B H 0.707020 0.820238 0.114000 0.035 Uiso 1 1 calc R . . . .
C27 C 0.7116(4) 0.9933(4) 0.1250(2) 0.0324(9) Uani 1 1 d . . . . .
C28 C 0.7848(5) 0.9842(4) 0.1771(2) 0.0388(10) Uani 1 1 d . . . . .
H28 H 0.785714 0.925545 0.213410 0.047 Uiso 1 1 calc R . . . .
C29 C 0.8563(5) 1.0594(5) 0.1765(3) 0.0498(12) Uani 1 1 d . . . . .
H29 H 0.904788 1.053102 0.212767 0.060 Uiso 1 1 calc R . . . .
C30 C 0.8580(6) 1.1435(5) 0.1239(3) 0.0579(15) Uani 1 1 d . . . . .
H30 H 0.907970 1.194640 0.123536 0.069 Uiso 1 1 calc R . . . .
C31 C 0.7870(6) 1.1526(5) 0.0724(3) 0.0551(14) Uani 1 1 d . . . . .
H31 H 0.788468 1.210191 0.036001 0.066 Uiso 1 1 calc R . . . .
C32 C 0.7128(5) 1.0795(4) 0.0721(2) 0.0410(11) Uani 1 1 d . . . . .
H32 H 0.662965 1.088057 0.036051 0.049 Uiso 1 1 calc R . . . .
C33 C 0.4480(4) 1.0132(4) 0.19831(19) 0.0331(9) Uani 1 1 d . . . . .
H33A H 0.485289 1.065078 0.217417 0.040 Uiso 1 1 calc R . . . .
H33B H 0.384428 0.994117 0.230723 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3715(4) 1.0901(4) 0.14049(19) 0.0341(10) Uani 1 1 d . . . . .
C35 C 0.3816(5) 1.2042(4) 0.1165(2) 0.0392(10) Uani 1 1 d . . . . .
H35 H 0.434218 1.234504 0.137603 0.047 Uiso 1 1 calc R . . . .
C36 C 0.3158(5) 1.2747(5) 0.0621(2) 0.0500(13) Uani 1 1 d . . . . .
H36 H 0.325435 1.351536 0.045685 0.060 Uiso 1 1 calc R . . . .
C37 C 0.2371(5) 1.2339(5) 0.0323(2) 0.0514(14) Uani 1 1 d . . . . .
H37 H 0.192711 1.282247 -0.005045 0.062 Uiso 1 1 calc R . . . .
C38 C 0.2220(5) 1.1233(5) 0.0559(2) 0.0515(13) Uani 1 1 d . . . . .
H38 H 0.165675 1.096076 0.035558 0.062 Uiso 1 1 calc R . . . .
C39 C 0.2900(5) 1.0506(4) 0.1103(2) 0.0449(11) Uani 1 1 d . . . . .
H39 H 0.280086 0.973777 0.126435 0.054 Uiso 1 1 calc R . . . .
C40 C 0.6359(4) 0.4678(4) 0.3583(2) 0.0360(10) Uani 1 1 d . . . . .
H40A H 0.541717 0.515562 0.374484 0.043 Uiso 1 1 calc R . . . .
H40B H 0.638520 0.413194 0.325220 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7279(4) 0.3993(4) 0.4088(2) 0.0321(9) Uani 1 1 d . . . . .
C42 C 0.7988(5) 0.2652(4) 0.4134(2) 0.0397(11) Uani 1 1 d . . . . .
H42 H 0.776675 0.217967 0.386105 0.048 Uiso 1 1 calc R . . . .
C43 C 0.8994(5) 0.1997(4) 0.4560(2) 0.0439(11) Uani 1 1 d . . . . .
H43 H 0.944757 0.109182 0.457543 0.053 Uiso 1 1 calc R . . . .
C44 C 0.9339(5) 0.2644(5) 0.4960(2) 0.0444(11) Uani 1 1 d . . . . .
H44 H 1.004243 0.219604 0.524691 0.053 Uiso 1 1 calc R . . . .
C45 C 0.8656(4) 0.3957(4) 0.4943(2) 0.0388(10) Uani 1 1 d . . . . .
H45 H 0.888581 0.440861 0.522384 0.047 Uiso 1 1 calc R . . . .
C46 C 0.7638(4) 0.4626(4) 0.4522(2) 0.0334(9) Uani 1 1 d . . . . .
C47 C 0.5499(5) 0.6404(4) 0.4741(2) 0.0454(12) Uani 1 1 d . . . . .
H47A H 0.509923 0.588058 0.458304 0.068 Uiso 1 1 calc GR . . . .
H47B H 0.496857 0.730941 0.460789 0.068 Uiso 1 1 calc GR . . . .
H47C H 0.549727 0.626699 0.520975 0.068 Uiso 1 1 calc GR . . . .
C48 C 0.7527(6) 0.6640(5) 0.4832(2) 0.0502(13) Uani 1 1 d . . . . .
H48A H 0.745988 0.636743 0.528990 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.704774 0.757218 0.475884 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.848102 0.638920 0.468907 0.075 Uiso 1 1 calc GR . . . .
C49 C 0.9366(5) 0.6571(5) 0.3478(2) 0.0437(11) Uani 1 1 d . . . . .
H49A H 0.995217 0.655793 0.309122 0.066 Uiso 1 1 calc GR . . . .
H49B H 0.989604 0.594695 0.381517 0.066 Uiso 1 1 calc GR . . . .
H49C H 0.898686 0.742825 0.362499 0.066 Uiso 1 1 calc GR . . . .
O1 O 0.9324(3) 0.4160(3) 0.29055(13) 0.0322(6) Uani 1 1 d . . . . .
C50 C 1.0580(5) 0.3472(4) 0.3229(2) 0.0395(10) Uani 1 1 d D . . . .
H50A H 1.098(4) 0.409(4) 0.3327(19) 0.030(11) Uiso 1 1 d D . . . .
H50B H 1.033(5) 0.317(4) 0.3676(18) 0.049(13) Uiso 1 1 d D . . . .
C51 C 1.1440(6) 0.2419(5) 0.2817(3) 0.0555(14) Uani 1 1 d D . . . .
H51A H 1.195(6) 0.271(6) 0.245(3) 0.10(2) Uiso 1 1 d D . . . .
H51B H 1.217(5) 0.165(4) 0.302(2) 0.066(16) Uiso 1 1 d D . . . .
C52 C 1.0384(10) 0.2035(10) 0.2616(7) 0.051(3) Uani 0.62(3) 1 d . U P A 1
H52A H 1.018024 0.144867 0.295523 0.061 Uiso 0.62(3) 1 calc R . P A 1
H52B H 1.068674 0.160847 0.221611 0.061 Uiso 0.62(3) 1 calc R . P A 1
C52' C 1.0554(15) 0.2466(18) 0.2279(11) 0.048(5) Uani 0.38(3) 1 d . U P A 2
H52C H 1.081374 0.284941 0.186722 0.058 Uiso 0.38(3) 1 calc R . P A 2
H52D H 1.063022 0.159857 0.222321 0.058 Uiso 0.38(3) 1 calc R . P A 2
C53 C 0.9156(5) 0.3289(4) 0.2511(2) 0.0384(10) Uani 1 1 d D . . . .
H53A H 0.838(5) 0.312(5) 0.271(3) 0.078(19) Uiso 1 1 d D . . . .
H53B H 0.878(6) 0.381(5) 0.211(2) 0.078(18) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.306(3) . ?
Lu1 N2 2.324(3) . ?
Lu1 N4 2.609(3) . ?
Lu1 C1 2.792(4) . ?
Lu1 C40 2.440(4) . ?
Lu1 C41 2.869(4) . ?
Lu1 C46 2.946(4) . ?
Lu1 C49 2.369(4) . ?
Lu1 O1 2.351(3) . ?
N1 C1 1.351(5) . ?
N1 C2 1.414(5) . ?
N2 C1 1.336(5) . ?
N2 C14 1.428(5) . ?
N3 C1 1.384(5) . ?
N3 C26 1.475(5) . ?
N3 C33 1.477(5) . ?
N4 C46 1.473(5) . ?
N4 C47 1.490(6) . ?
N4 C48 1.464(6) . ?
C2 C3 1.415(5) . ?
C2 C7 1.411(5) . ?
C3 C4 1.399(5) . ?
C3 C8 1.520(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C7 C11 1.520(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.537(5) . ?
C8 C10 1.535(6) . ?
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 H11 1.0000 . ?
C11 C12 1.523(6) . ?
C11 C13 1.525(6) . ?
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 1.411(6) . ?
C14 C19 1.417(5) . ?
C15 C16 1.397(6) . ?
C15 C20 1.521(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 C23 1.514(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.529(7) . ?
C20 C22 1.533(6) . ?
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 H23 1.0000 . ?
C23 C24 1.525(6) . ?
C23 C25 1.507(7) . ?
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 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(6) . ?
C27 C28 1.388(6) . ?
C27 C32 1.395(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.363(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(6) . ?
C34 C35 1.388(6) . ?
C34 C39 1.386(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.404(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.449(6) . ?
C41 C42 1.408(6) . ?
C41 C46 1.415(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O1 C50 1.453(5) . ?
O1 C53 1.460(5) . ?
C50 H50A 1.02(3) . ?
C50 H50B 1.01(3) . ?
C50 C51 1.509(7) . ?
C51 H51A 1.00(4) . ?
C51 H51B 1.00(4) . ?
C51 C52 1.502(11) . ?
C51 C52' 1.542(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.518(10) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C52' C53 1.493(15) . ?
C53 H53A 0.98(4) . ?
C53 H53B 0.99(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 57.19(10) . . ?
N1 Lu1 N4 153.97(11) . . ?
N1 Lu1 C1 28.77(10) . . ?
N1 Lu1 C40 112.81(12) . . ?
N1 Lu1 C41 139.38(11) . . ?
N1 Lu1 C46 167.25(11) . . ?
N1 Lu1 C49 100.37(14) . . ?
N1 Lu1 O1 89.10(10) . . ?
N2 Lu1 N4 96.79(11) . . ?
N2 Lu1 C1 28.44(10) . . ?
N2 Lu1 C40 101.71(13) . . ?
N2 Lu1 C41 125.52(11) . . ?
N2 Lu1 C46 123.73(11) . . ?
N2 Lu1 C49 105.36(14) . . ?
N2 Lu1 O1 145.75(10) . . ?
N4 Lu1 C1 125.23(11) . . ?
N4 Lu1 C41 52.79(11) . . ?
N4 Lu1 C46 29.96(11) . . ?
C1 Lu1 C41 140.23(11) . . ?
C1 Lu1 C46 150.75(11) . . ?
C40 Lu1 N4 68.36(13) . . ?
C40 Lu1 C1 110.17(12) . . ?
C40 Lu1 C41 30.34(13) . . ?
C40 Lu1 C46 54.62(13) . . ?
C41 Lu1 C46 28.13(12) . . ?
C49 Lu1 N4 86.73(14) . . ?
C49 Lu1 C1 104.13(14) . . ?
C49 Lu1 C40 145.07(16) . . ?
C49 Lu1 C41 114.80(15) . . ?
C49 Lu1 C46 91.62(14) . . ?
O1 Lu1 N4 116.60(10) . . ?
O1 Lu1 C1 117.74(10) . . ?
O1 Lu1 C40 84.88(13) . . ?
O1 Lu1 C41 75.03(11) . . ?
O1 Lu1 C46 87.65(11) . . ?
O1 Lu1 C49 85.03(14) . . ?
C1 N1 Lu1 96.0(2) . . ?
C1 N1 C2 129.7(3) . . ?
C2 N1 Lu1 129.3(2) . . ?
C1 N2 Lu1 95.6(2) . . ?
C1 N2 C14 134.1(3) . . ?
C14 N2 Lu1 130.3(2) . . ?
C1 N3 C26 119.8(3) . . ?
C1 N3 C33 120.7(3) . . ?
C26 N3 C33 113.1(3) . . ?
C46 N4 Lu1 87.8(2) . . ?
C46 N4 C47 110.4(3) . . ?
C47 N4 Lu1 123.7(3) . . ?
C48 N4 Lu1 115.2(3) . . ?
C48 N4 C46 112.8(4) . . ?
C48 N4 C47 105.8(4) . . ?
N1 C1 Lu1 55.25(18) . . ?
N1 C1 N3 122.7(3) . . ?
N2 C1 Lu1 55.95(18) . . ?
N2 C1 N1 111.2(3) . . ?
N2 C1 N3 126.1(3) . . ?
N3 C1 Lu1 176.3(3) . . ?
N1 C2 C3 118.2(3) . . ?
C7 C2 N1 121.9(3) . . ?
C7 C2 C3 119.4(3) . . ?
C2 C3 C8 122.7(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 C8 118.3(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(4) . . ?
C7 C6 H6 119.2 . . ?
C2 C7 C11 123.0(3) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C11 118.0(3) . . ?
C3 C8 H8 108.1 . . ?
C3 C8 C9 111.1(3) . . ?
C3 C8 C10 112.2(3) . . ?
C9 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C10 C8 C9 109.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11 107.7 . . ?
C7 C11 C12 111.9(4) . . ?
C7 C11 C13 111.1(4) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C13 110.7(4) . . ?
C13 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 121.0(3) . . ?
C15 C14 C19 119.6(4) . . ?
C19 C14 N2 118.8(3) . . ?
C14 C15 C20 122.6(4) . . ?
C16 C15 C14 118.2(4) . . ?
C16 C15 C20 119.2(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C23 121.8(4) . . ?
C18 C19 C14 119.3(4) . . ?
C18 C19 C23 118.9(4) . . ?
C15 C20 H20 107.9 . . ?
C15 C20 C21 112.9(4) . . ?
C15 C20 C22 111.9(4) . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 108.3(4) . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 107.6 . . ?
C19 C23 C24 114.0(4) . . ?
C24 C23 H23 107.6 . . ?
C25 C23 C19 111.7(4) . . ?
C25 C23 H23 107.6 . . ?
C25 C23 C24 108.2(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 108.5 . . ?
N3 C26 H26B 108.5 . . ?
N3 C26 C27 114.9(3) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 C32 118.5(4) . . ?
C32 C27 C26 120.1(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(5) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.7(5) . . ?
C31 C32 H32 120.1 . . ?
N3 C33 H33A 109.0 . . ?
N3 C33 H33B 109.0 . . ?
N3 C33 C34 112.7(3) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C35 C34 C33 119.7(4) . . ?
C39 C34 C33 121.9(4) . . ?
C39 C34 C35 118.4(4) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 120.5(5) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
Lu1 C40 H40A 113.4 . . ?
Lu1 C40 H40B 113.4 . . ?
H40A C40 H40B 110.7 . . ?
C41 C40 Lu1 91.4(2) . . ?
C41 C40 H40A 113.4 . . ?
C41 C40 H40B 113.4 . . ?
C40 C41 Lu1 58.3(2) . . ?
C42 C41 Lu1 133.1(3) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 C46 115.5(4) . . ?
C46 C41 Lu1 79.0(2) . . ?
C46 C41 C40 122.5(4) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.5(4) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.3(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
N4 C46 Lu1 62.24(19) . . ?
C41 C46 Lu1 72.9(2) . . ?
C41 C46 N4 115.8(4) . . ?
C45 C46 Lu1 133.2(3) . . ?
C45 C46 N4 122.8(4) . . ?
C45 C46 C41 121.3(4) . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Lu1 C49 H49A 109.5 . . ?
Lu1 C49 H49B 109.5 . . ?
Lu1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O1 Lu1 123.5(2) . . ?
C50 O1 C53 108.0(3) . . ?
C53 O1 Lu1 125.4(2) . . ?
O1 C50 H50A 111(2) . . ?
O1 C50 H50B 107(3) . . ?
O1 C50 C51 105.4(4) . . ?
H50A C50 H50B 101(3) . . ?
C51 C50 H50A 117(2) . . ?
C51 C50 H50B 115(3) . . ?
C50 C51 H51A 113(4) . . ?
C50 C51 H51B 118(3) . . ?
C50 C51 C52' 106.8(6) . . ?
H51A C51 H51B 102(5) . . ?
C52 C51 C50 100.5(5) . . ?
C52 C51 H51A 114(4) . . ?
C52 C51 H51B 109(3) . . ?
C52' C51 H51A 83(4) . . ?
C52' C51 H51B 127(3) . . ?
C51 C52 H52A 110.9 . . ?
C51 C52 H52B 110.9 . . ?
C51 C52 C53 104.3(7) . . ?
H52A C52 H52B 108.9 . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C51 C52' H52C 111.1 . . ?
C51 C52' H52D 111.1 . . ?
H52C C52' H52D 109.0 . . ?
C53 C52' C51 103.5(11) . . ?
C53 C52' H52C 111.1 . . ?
C53 C52' H52D 111.1 . . ?
O1 C53 C52 105.5(5) . . ?
O1 C53 C52' 105.3(7) . . ?
O1 C53 H53A 106(3) . . ?
O1 C53 H53B 106(3) . . ?
C52 C53 H53A 105(4) . . ?
C52 C53 H53B 130(4) . . ?
C52' C53 H53A 134(4) . . ?
C52' C53 H53B 101(4) . . ?
H53A C53 H53B 101(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
