#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/01/4330157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330157
loop_
_publ_author_name
'Wei Cao'
'Hailong Wang'
'Xin Wang'
'Hung Kay Lee'
'Dennis K. P. Ng'
'Jianzhuang Jiang'
_publ_contact_author_address
; 
Department of Chemistry, University of
 Science and Technology Beijing, Beijing 
100083, China 
;
_publ_contact_author_name        'Jianzhuang Jiang'
_publ_section_title
;
 Constructing Sandwich-Type Rare Earth Double-Decker Complexes with
 N-Confused Porphyrinato and Phthalocyaninato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9272
_journal_paper_doi               10.1021/ic300789j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C94.5 H79.5 Cl7.5 Lu N12'
_chemical_formula_weight         1824.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3137(6)
_cell_length_b                   17.2088(3)
_cell_length_c                   31.6031(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    120
_cell_measurement_theta_max      63.7687
_cell_measurement_theta_min      2.8810
_cell_volume                     16669.7(6)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28162
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    4.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) 
(compiled Oct 25 2010,18:11:34) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             7432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         12320
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+44.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                8794
_reflns_number_total             12320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300789j_si_002_4.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C94.50 H79.50 Cl7.50 Lu N12'
_cod_database_code               4330157
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.71806(8) 0.86426(15) 0.25569(8) 0.0552(6) Uani 1 1 d U . .
Cl2 Cl 0.64598(9) 0.95589(14) 0.21198(8) 0.0558(6) Uani 1 1 d U . .
Cl3 Cl 0.62933(9) 0.81052(14) 0.25114(9) 0.0624(7) Uani 1 1 d U . .
Cl4 Cl 0.96104(13) 0.7980(3) 0.71649(16) 0.1253(16) Uani 1 1 d DU . .
Cl5 Cl 1.0000 0.6545(3) 0.7500 0.123(2) Uani 1 2 d SDU . .
Cl7 Cl 0.9233(2) 0.0399(3) 0.0126(3) 0.222(3) Uani 1 1 d DU . .
Cl8 Cl 0.8543(3) 0.1391(5) -0.0199(3) 0.250(4) Uani 1 1 d DU . .
Cl9 Cl 0.9226(3) 0.1785(4) 0.0530(4) 0.301(5) Uani 1 1 d DU . .
Lu1 Lu 0.809797(11) 0.79740(2) 0.878747(11) 0.02261(13) Uani 1 1 d . . .
N2 N 0.7463(2) 0.9239(4) 0.7576(2) 0.0407(17) Uani 1 1 d D . .
N22 N 0.87796(19) 0.8031(4) 0.84437(19) 0.0298(14) Uani 1 1 d . . .
N23 N 0.8400(2) 0.6694(4) 0.8803(2) 0.0298(15) Uani 1 1 d . . .
N24 N 0.75196(19) 0.7136(3) 0.83340(19) 0.0275(14) Uani 1 1 d . . .
N33 N 0.9048(2) 0.9179(4) 0.9293(2) 0.0309(15) Uani 1 1 d . . .
N42 N 0.8400(2) 0.6997(4) 0.98531(19) 0.0296(14) Uani 1 1 d . . .
N51 N 0.7013(2) 0.7783(3) 0.9073(2) 0.0295(15) Uani 1 1 d . . .
N60 N 0.76574(19) 0.9950(3) 0.8504(2) 0.0291(15) Uani 1 1 d . . .
N61 N 0.83085(19) 0.9282(3) 0.88760(19) 0.0254(14) Uani 1 1 d . . .
N62 N 0.86159(18) 0.8067(3) 0.94371(18) 0.0235(13) Uani 1 1 d . . .
N63 N 0.77735(18) 0.7477(3) 0.93349(19) 0.0230(13) Uani 1 1 d . . .
N64 N 0.74647(18) 0.8713(3) 0.87870(19) 0.0249(14) Uani 1 1 d . . .
C1 C 0.7477(2) 0.8501(4) 0.7767(2) 0.0273(17) Uani 1 1 d . . .
C3 C 0.7868(2) 0.9499(4) 0.7583(2) 0.0273(17) Uani 1 1 d . . .
H3 H 0.7940 0.9970 0.7470 0.033 Uiso 1 1 calc R . .
C4 C 0.8164(2) 0.8941(4) 0.7788(3) 0.0308(18) Uani 1 1 d . . .
C5 C 0.8626(2) 0.9017(4) 0.7863(3) 0.0292(17) Uani 1 1 d . . .
C6 C 0.8900(2) 0.8595(4) 0.8175(2) 0.0277(17) Uani 1 1 d . . .
C7 C 0.9370(2) 0.8629(5) 0.8255(3) 0.0339(19) Uani 1 1 d . . .
H7 H 0.9535 0.8964 0.8122 0.041 Uiso 1 1 calc R . .
C8 C 0.9525(2) 0.8098(4) 0.8551(3) 0.0329(19) Uani 1 1 d . . .
H8 H 0.9818 0.8010 0.8671 0.040 Uiso 1 1 calc R . .
C9 C 0.9161(3) 0.7681(5) 0.8655(2) 0.0321(18) Uani 1 1 d . . .
C10 C 0.9192(2) 0.6993(4) 0.8903(2) 0.0284(16) Uani 1 1 d . . .
C11 C 0.8839(2) 0.6539(4) 0.8955(2) 0.0283(17) Uani 1 1 d . . .
C12 C 0.8878(3) 0.5765(5) 0.9141(3) 0.038(2) Uani 1 1 d . . .
H12 H 0.9136 0.5524 0.9275 0.046 Uiso 1 1 calc R . .
C13 C 0.8481(3) 0.5462(5) 0.9087(2) 0.0325(18) Uani 1 1 d . . .
H13 H 0.8410 0.4973 0.9177 0.039 Uiso 1 1 calc R . .
C14 C 0.8183(2) 0.6027(5) 0.8865(2) 0.0300(18) Uani 1 1 d . . .
C15 C 0.7737(2) 0.5883(4) 0.8715(2) 0.0264(17) Uani 1 1 d . . .
C16 C 0.7442(2) 0.6382(4) 0.8451(2) 0.0271(17) Uani 1 1 d . . .
C17 C 0.7011(2) 0.6163(4) 0.8234(3) 0.0321(18) Uani 1 1 d . . .
H17 H 0.6875 0.5692 0.8267 0.038 Uiso 1 1 calc R . .
C18 C 0.6835(2) 0.6744(4) 0.7977(3) 0.0331(18) Uani 1 1 d . . .
H18 H 0.6559 0.6750 0.7798 0.040 Uiso 1 1 calc R . .
C19 C 0.7151(2) 0.7358(5) 0.8029(2) 0.0308(18) Uani 1 1 d . . .
C20 C 0.7108(2) 0.8036(4) 0.7785(2) 0.0282(17) Uani 1 1 d . . .
C21 C 0.7917(2) 0.8327(4) 0.7902(3) 0.0287(17) Uani 1 1 d D . .
H21 H 0.8029 0.7876 0.8045 0.034 Uiso 1 1 calc RD . .
C25 C 0.8088(2) 0.9879(4) 0.8640(2) 0.0286(17) Uani 1 1 d . . .
C26 C 0.8391(3) 1.0492(4) 0.8581(3) 0.0315(18) Uani 1 1 d . . .
C27 C 0.8345(3) 1.1199(5) 0.8353(3) 0.040(2) Uani 1 1 d . . .
H27 H 0.8076 1.1358 0.8193 0.048 Uiso 1 1 calc R . .
C28 C 0.8717(3) 1.1651(5) 0.8375(3) 0.045(2) Uani 1 1 d . . .
H28 H 0.8695 1.2119 0.8225 0.054 Uiso 1 1 calc R . .
C29 C 0.9120(3) 1.1422(5) 0.8615(3) 0.041(2) Uani 1 1 d . . .
H29 H 0.9361 1.1743 0.8624 0.049 Uiso 1 1 calc R . .
C30 C 0.9169(2) 1.0726(5) 0.8841(3) 0.037(2) Uani 1 1 d . . .
H30 H 0.9438 1.0574 0.9002 0.044 Uiso 1 1 calc R . .
C31 C 0.8799(2) 1.0264(4) 0.8816(2) 0.0291(17) Uani 1 1 d . . .
C32 C 0.8735(2) 0.9518(5) 0.9005(2) 0.0312(18) Uani 1 1 d . . .
C34 C 0.8981(2) 0.8537(4) 0.9505(2) 0.0290(17) Uani 1 1 d . . .
C35 C 0.9290(3) 0.8277(5) 0.9886(3) 0.0328(18) Uani 1 1 d . . .
C36 C 0.9705(3) 0.8536(5) 1.0082(3) 0.041(2) Uani 1 1 d . . .
H36 H 0.9832 0.8962 0.9975 0.050 Uiso 1 1 calc R . .
C37 C 0.9920(3) 0.8134(5) 1.0441(3) 0.050(3) Uani 1 1 d . . .
H37 H 1.0202 0.8281 1.0573 0.060 Uiso 1 1 calc R . .
C38 C 0.9727(3) 0.7520(5) 1.0608(3) 0.042(2) Uani 1 1 d . . .
H38 H 0.9880 0.7269 1.0854 0.050 Uiso 1 1 calc R . .
C39 C 0.9310(3) 0.7265(5) 1.0420(3) 0.037(2) Uani 1 1 d . . .
H39 H 0.9180 0.6855 1.0538 0.045 Uiso 1 1 calc R . .
C40 C 0.9097(2) 0.7645(4) 1.0051(2) 0.0282(17) Uani 1 1 d . . .
C41 C 0.8676(2) 0.7530(5) 0.9765(2) 0.0295(18) Uani 1 1 d . . .
C43 C 0.7983(3) 0.6990(4) 0.9660(2) 0.0300(17) Uani 1 1 d . . .
C44 C 0.7662(3) 0.6501(4) 0.9810(2) 0.0301(18) Uani 1 1 d . . .
C45 C 0.7710(3) 0.5909(4) 1.0121(3) 0.0360(19) Uani 1 1 d . . .
H45 H 0.7983 0.5747 1.0270 0.043 Uiso 1 1 calc R . .
C46 C 0.7326(3) 0.5579(5) 1.0191(3) 0.040(2) Uani 1 1 d . . .
H46 H 0.7343 0.5182 1.0394 0.048 Uiso 1 1 calc R . .
C47 C 0.6921(3) 0.5819(5) 0.9973(3) 0.042(2) Uani 1 1 d . . .
H47 H 0.6673 0.5582 1.0032 0.051 Uiso 1 1 calc R . .
C48 C 0.6877(3) 0.6401(5) 0.9668(2) 0.0343(19) Uani 1 1 d . . .
H48 H 0.6603 0.6565 0.9523 0.041 Uiso 1 1 calc R . .
C49 C 0.7253(3) 0.6733(4) 0.9587(2) 0.0304(18) Uani 1 1 d . . .
C50 C 0.7337(2) 0.7357(4) 0.9298(2) 0.0282(17) Uani 1 1 d . . .
C52 C 0.7078(2) 0.8426(4) 0.8863(2) 0.0272(17) Uani 1 1 d . . .
C53 C 0.6723(2) 0.8959(4) 0.8699(2) 0.0287(17) Uani 1 1 d . . .
C54 C 0.6280(2) 0.8939(5) 0.8700(3) 0.037(2) Uani 1 1 d . . .
H54 H 0.6157 0.8526 0.8824 0.045 Uiso 1 1 calc R . .
C55 C 0.6029(3) 0.9549(5) 0.8512(3) 0.045(2) Uani 1 1 d . . .
H55 H 0.5731 0.9552 0.8510 0.054 Uiso 1 1 calc R . .
C56 C 0.6213(3) 1.0174(5) 0.8321(3) 0.041(2) Uani 1 1 d . . .
H56 H 0.6031 1.0564 0.8182 0.049 Uiso 1 1 calc R . .
C57 C 0.6657(2) 1.0221(5) 0.8336(3) 0.0341(19) Uani 1 1 d . . .
H57 H 0.6779 1.0649 0.8226 0.041 Uiso 1 1 calc R . .
C58 C 0.6912(2) 0.9598(4) 0.8523(2) 0.0280(17) Uani 1 1 d . . .
C59 C 0.7375(2) 0.9425(4) 0.8598(2) 0.0260(17) Uani 1 1 d . . .
C65 C 0.9645(2) 0.6699(4) 0.9100(3) 0.0307(18) Uani 1 1 d . . .
C66 C 0.9938(3) 0.6476(5) 0.8850(3) 0.039(2) Uani 1 1 d . . .
H66 H 0.9862 0.6513 0.8550 0.047 Uiso 1 1 calc R . .
C67 C 1.0348(3) 0.6198(5) 0.9047(3) 0.043(2) Uani 1 1 d . . .
H67 H 1.0541 0.6056 0.8873 0.052 Uiso 1 1 calc R . .
C68 C 1.0481(3) 0.6122(5) 0.9490(3) 0.0351(19) Uani 1 1 d . . .
C69 C 1.0926(3) 0.5790(5) 0.9701(3) 0.044(2) Uani 1 1 d . . .
C70 C 1.1282(3) 0.6014(6) 0.9459(4) 0.066(3) Uani 1 1 d . . .
H70A H 1.1284 0.6568 0.9423 0.099 Uiso 1 1 calc R . .
H70B H 1.1226 0.5768 0.9180 0.099 Uiso 1 1 calc R . .
H70C H 1.1561 0.5847 0.9620 0.099 Uiso 1 1 calc R . .
C71 C 1.0887(3) 0.4899(5) 0.9710(3) 0.054(3) Uani 1 1 d . . .
H71A H 1.1158 0.4680 0.9858 0.081 Uiso 1 1 calc R . .
H71B H 1.0817 0.4704 0.9419 0.081 Uiso 1 1 calc R . .
H71C H 1.0660 0.4757 0.9859 0.081 Uiso 1 1 calc R . .
C72 C 1.1071(3) 0.6092(6) 1.0167(3) 0.058(3) Uani 1 1 d . . .
H72A H 1.1065 0.6650 1.0166 0.088 Uiso 1 1 calc R . .
H72B H 1.1362 0.5916 1.0284 0.088 Uiso 1 1 calc R . .
H72C H 1.0876 0.5900 1.0341 0.088 Uiso 1 1 calc R . .
C73 C 1.0178(3) 0.6324(5) 0.9730(3) 0.043(2) Uani 1 1 d . . .
H73 H 1.0250 0.6270 1.0029 0.052 Uiso 1 1 calc R . .
C74 C 0.9766(3) 0.6607(6) 0.9538(3) 0.045(2) Uani 1 1 d . . .
H74 H 0.9570 0.6737 0.9711 0.054 Uiso 1 1 calc R . .
C75 C 0.8803(2) 0.9528(4) 0.7554(3) 0.0300(17) Uani 1 1 d . . .
C76 C 0.9060(3) 1.0169(5) 0.7674(3) 0.040(2) Uani 1 1 d . . .
H76 H 0.9130 1.0314 0.7963 0.047 Uiso 1 1 calc R . .
C77 C 0.9219(3) 1.0601(5) 0.7370(3) 0.042(2) Uani 1 1 d . . .
H77 H 0.9385 1.1042 0.7459 0.050 Uiso 1 1 calc R . .
C78 C 0.9137(2) 1.0398(5) 0.6941(3) 0.0339(19) Uani 1 1 d . A .
C79 C 0.8870(3) 0.9754(5) 0.6819(3) 0.040(2) Uani 1 1 d . . .
H79 H 0.8803 0.9604 0.6531 0.048 Uiso 1 1 calc R . .
C80 C 0.8703(3) 0.9337(5) 0.7121(3) 0.038(2) Uani 1 1 d . . .
H80 H 0.8520 0.8917 0.7031 0.046 Uiso 1 1 calc R . .
C81 C 0.7578(2) 0.5077(4) 0.8782(2) 0.0276(17) Uani 1 1 d . . .
C82 C 0.7675(4) 0.4473(6) 0.8553(4) 0.0728(16) Uani 1 1 d . . .
H82 H 0.7841 0.4556 0.8344 0.087 Uiso 1 1 calc R . .
C83 C 0.7534(4) 0.3725(6) 0.8617(4) 0.0728(16) Uani 1 1 d . . .
H83 H 0.7606 0.3333 0.8441 0.087 Uiso 1 1 calc R . .
C84 C 0.7309(4) 0.3529(6) 0.8907(4) 0.0728(16) Uani 1 1 d . . .
C85 C 0.7172(4) 0.4158(6) 0.9115(4) 0.0728(16) Uani 1 1 d . . .
H85 H 0.6991 0.4071 0.9310 0.087 Uiso 1 1 calc R . .
C86 C 0.7295(4) 0.4928(6) 0.9044(4) 0.0728(16) Uani 1 1 d . . .
H86 H 0.7181 0.5337 0.9178 0.087 Uiso 1 1 calc R . .
C87 C 0.7218(4) 0.2530(7) 0.9440(4) 0.077(3) Uani 1 1 d U . .
H87A H 0.7519 0.2578 0.9581 0.115 Uiso 1 1 calc R . .
H87B H 0.7119 0.2011 0.9477 0.115 Uiso 1 1 calc R . .
H87C H 0.7046 0.2892 0.9566 0.115 Uiso 1 1 calc R . .
C88 C 0.6703(4) 0.2572(8) 0.8739(5) 0.094(4) Uani 1 1 d U . .
H88A H 0.6517 0.2932 0.8848 0.141 Uiso 1 1 calc R . .
H88B H 0.6619 0.2050 0.8792 0.141 Uiso 1 1 calc R . .
H88C H 0.6676 0.2649 0.8434 0.141 Uiso 1 1 calc R . .
C89 C 0.7435(5) 0.2110(8) 0.8774(5) 0.105(5) Uani 1 1 d U . .
H89A H 0.7431 0.2240 0.8478 0.158 Uiso 1 1 calc R . .
H89B H 0.7312 0.1603 0.8789 0.158 Uiso 1 1 calc R . .
H89C H 0.7730 0.2114 0.8935 0.158 Uiso 1 1 calc R . .
C90 C 0.7169(4) 0.2703(6) 0.8965(3) 0.062(3) Uani 1 1 d . . .
C91 C 0.6684(2) 0.8253(4) 0.7520(2) 0.0287(17) Uani 1 1 d . . .
C92 C 0.6637(3) 0.8476(4) 0.7091(2) 0.0324(18) Uani 1 1 d . . .
H92 H 0.6880 0.8469 0.6963 0.039 Uiso 1 1 calc R . .
C93 C 0.6235(3) 0.8712(5) 0.6847(3) 0.037(2) Uani 1 1 d . . .
H93 H 0.6218 0.8867 0.6562 0.044 Uiso 1 1 calc R . .
C94 C 0.5867(3) 0.8723(5) 0.7014(3) 0.037(2) Uani 1 1 d . . .
C95 C 0.5914(3) 0.8490(5) 0.7445(3) 0.041(2) Uani 1 1 d . . .
H95 H 0.5670 0.8494 0.7570 0.049 Uiso 1 1 calc R . .
C96 C 0.6303(2) 0.8257(5) 0.7690(3) 0.037(2) Uani 1 1 d . . .
H96 H 0.6316 0.8098 0.7974 0.044 Uiso 1 1 calc R . .
C97 C 0.5428(3) 0.9177(7) 0.6293(3) 0.070(3) Uani 1 1 d . . .
H97A H 0.5520 0.8725 0.6158 0.105 Uiso 1 1 calc R . .
H97B H 0.5627 0.9596 0.6281 0.105 Uiso 1 1 calc R . .
H97C H 0.5140 0.9324 0.6145 0.105 Uiso 1 1 calc R . .
C98 C 0.5293(3) 0.9738(6) 0.6982(4) 0.082(4) Uani 1 1 d . . .
H98A H 0.5502 1.0141 0.6969 0.124 Uiso 1 1 calc R . .
H98B H 0.5289 0.9625 0.7279 0.124 Uiso 1 1 calc R . .
H98C H 0.5009 0.9907 0.6836 0.124 Uiso 1 1 calc R . .
C99 C 0.5422(3) 0.8996(5) 0.6760(3) 0.054(3) Uani 1 1 d . . .
C100 C 0.5085(3) 0.8362(5) 0.6780(3) 0.049(2) Uani 1 1 d . . .
H10A H 0.4809 0.8511 0.6606 0.073 Uiso 1 1 calc R . .
H10B H 0.5056 0.8293 0.7074 0.073 Uiso 1 1 calc R . .
H10C H 0.5179 0.7883 0.6673 0.073 Uiso 1 1 calc R . .
C101 C 0.9322(2) 1.0864(5) 0.6607(3) 0.043(2) Uani 1 1 d D . .
C108 C 0.6643(3) 0.8613(5) 0.2239(3) 0.050(2) Uani 1 1 d . . .
H108 H 0.6650 0.8342 0.1967 0.060 Uiso 1 1 calc R . .
C110 C 1.0000 0.7513(6) 0.7500 0.21(2) Uani 1 2 d SD . .
H110 H 1.0179 0.7513 0.7280 0.253 Uiso 0.50 1 calc PR . .
C112 C 0.8877(4) 0.1064(8) 0.0280(5) 0.46(2) Uani 1 1 d DU . .
H112 H 0.8708 0.0833 0.0477 0.549 Uiso 1 1 calc R . .
C1A C 0.8974(5) 1.1061(13) 0.6206(5) 0.062(3) Uani 0.514(9) 1 d PD A 1
H1A1 H 0.9106 1.1347 0.6005 0.093 Uiso 0.514(9) 1 calc PR A 1
H1A2 H 0.8749 1.1369 0.6288 0.093 Uiso 0.514(9) 1 calc PR A 1
H1A3 H 0.8850 1.0589 0.6072 0.093 Uiso 0.514(9) 1 calc PR A 1
C2A C 0.9687(6) 1.0349(12) 0.6490(7) 0.062(3) Uani 0.486(9) 1 d PD A 1
H2A1 H 0.9817 1.0611 0.6279 0.093 Uiso 0.486(9) 1 calc PR A 1
H2A2 H 0.9565 0.9864 0.6373 0.093 Uiso 0.486(9) 1 calc PR A 1
H2A3 H 0.9907 1.0254 0.6745 0.093 Uiso 0.486(9) 1 calc PR A 1
C3A C 0.9538(6) 1.1626(8) 0.6806(6) 0.062(3) Uani 0.514(9) 1 d PD A 1
H3A1 H 0.9653 1.1906 0.6592 0.093 Uiso 0.514(9) 1 calc PR A 1
H3A2 H 0.9770 1.1504 0.7046 0.093 Uiso 0.514(9) 1 calc PR A 1
H3A3 H 0.9324 1.1940 0.6905 0.093 Uiso 0.514(9) 1 calc PR A 1
C1B C 0.9156(7) 1.0575(13) 0.6135(4) 0.062(3) Uani 0.486(9) 1 d PD A 2
H1B1 H 0.9285 1.0883 0.5941 0.093 Uiso 0.486(9) 1 calc PR A 2
H1B2 H 0.8844 1.0622 0.6060 0.093 Uiso 0.486(9) 1 calc PR A 2
H1B3 H 0.9237 1.0040 0.6114 0.093 Uiso 0.486(9) 1 calc PR A 2
C2B C 0.9819(4) 1.0840(14) 0.6685(7) 0.062(3) Uani 0.514(9) 1 d PD A 2
H2B1 H 0.9916 1.1138 0.6465 0.093 Uiso 0.514(9) 1 calc PR A 2
H2B2 H 0.9914 1.0312 0.6674 0.093 Uiso 0.514(9) 1 calc PR A 2
H2B3 H 0.9939 1.1057 0.6963 0.093 Uiso 0.514(9) 1 calc PR A 2
C3B C 0.9155(5) 1.1715(8) 0.6579(6) 0.062(3) Uani 0.486(9) 1 d PD A 2
H3B1 H 0.9274 1.1992 0.6367 0.093 Uiso 0.486(9) 1 calc PR A 2
H3B2 H 0.9245 1.1961 0.6856 0.093 Uiso 0.486(9) 1 calc PR A 2
H3B3 H 0.8842 1.1717 0.6499 0.093 Uiso 0.486(9) 1 calc PR A 2
H2 H 0.7227 0.9506 0.7444 0.093 Uiso 1 1 d RD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N63 Lu1 N61 114.6(2) . .
N63 Lu1 N62 72.85(19) . .
N61 Lu1 N62 72.7(2) . .
N63 Lu1 N64 72.9(2) . .
N61 Lu1 N64 72.4(2) . .
N62 Lu1 N64 113.25(19) . .
N63 Lu1 N23 83.0(2) . .
N61 Lu1 N23 141.3(2) . .
N62 Lu1 N23 81.1(2) . .
N64 Lu1 N23 145.7(2) . .
N63 Lu1 N24 80.84(19) . .
N61 Lu1 N24 140.23(19) . .
N62 Lu1 N24 145.48(19) . .
N64 Lu1 N24 78.56(19) . .
N23 Lu1 N24 73.7(2) . .
N63 Lu1 N22 147.61(19) . .
N61 Lu1 N22 77.2(2) . .
N62 Lu1 N22 83.28(19) . .
N64 Lu1 N22 138.2(2) . .
N23 Lu1 N22 71.8(2) . .
N24 Lu1 N22 109.97(19) . .
N63 Lu1 C21 141.9(2) . .
N61 Lu1 C21 84.6(2) . .
N62 Lu1 C21 145.1(2) . .
N64 Lu1 C21 83.4(2) . .
N23 Lu1 C21 102.6(2) . .
N24 Lu1 C21 65.3(2) . .
N22 Lu1 C21 65.69(19) . .
C3 N2 C1 110.5(6) . .
C3 N2 H2 121.5 . .
C1 N2 H2 127.8 . .
C9 N22 C6 106.5(6) . .
C9 N22 Lu1 119.1(5) . .
C6 N22 Lu1 129.2(5) . .
C14 N23 C11 106.0(6) . .
C14 N23 Lu1 124.7(5) . .
C11 N23 Lu1 123.0(5) . .
C16 N24 C19 106.0(6) . .
C16 N24 Lu1 122.0(4) . .
C19 N24 Lu1 129.1(5) . .
C32 N33 C34 122.7(6) . .
C43 N42 C41 122.1(7) . .
C52 N51 C50 123.1(6) . .
C25 N60 C59 122.4(6) . .
C25 N61 C32 106.9(6) . .
C25 N61 Lu1 123.8(5) . .
C32 N61 Lu1 123.4(5) . .
C41 N62 C34 107.3(6) . .
C41 N62 Lu1 125.3(5) . .
C34 N62 Lu1 125.3(5) . .
C50 N63 C43 106.7(6) . .
C50 N63 Lu1 124.9(5) . .
C43 N63 Lu1 124.0(5) . .
C59 N64 C52 106.8(6) . .
C59 N64 Lu1 125.6(5) . .
C52 N64 Lu1 125.3(5) . .
C21 C1 N2 105.6(6) . .
C21 C1 C20 129.1(7) . .
N2 C1 C20 125.2(7) . .
N2 C3 C4 108.2(7) . .
N2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
C3 C4 C21 106.8(6) . .
C3 C4 C5 124.7(7) . .
C21 C4 C5 128.5(7) . .
C6 C5 C4 122.3(7) . .
C6 C5 C75 121.1(7) . .
C4 C5 C75 116.3(7) . .
C5 C6 N22 126.8(7) . .
C5 C6 C7 124.7(7) . .
N22 C6 C7 108.3(6) . .
C8 C7 C6 108.0(7) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 108.0(7) . .
C7 C8 H8 126.0 . .
C9 C8 H8 126.0 . .
N22 C9 C10 126.0(7) . .
N22 C9 C8 108.6(7) . .
C10 C9 C8 125.2(7) . .
C11 C10 C9 124.8(7) . .
C11 C10 C65 117.7(7) . .
C9 C10 C65 117.3(7) . .
N23 C11 C10 127.4(7) . .
N23 C11 C12 108.2(7) . .
C10 C11 C12 124.2(7) . .
C13 C12 C11 108.1(7) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 107.2(7) . .
C12 C13 H13 126.4 . .
C14 C13 H13 126.4 . .
N23 C14 C15 126.1(7) . .
N23 C14 C13 110.4(7) . .
C15 C14 C13 123.4(7) . .
C14 C15 C16 125.6(7) . .
C14 C15 C81 116.9(7) . .
C16 C15 C81 116.7(6) . .
N24 C16 C15 126.9(6) . .
N24 C16 C17 108.6(6) . .
C15 C16 C17 124.4(7) . .
C18 C17 C16 109.0(7) . .
C18 C17 H17 125.5 . .
C16 C17 H17 125.5 . .
C17 C18 C19 107.0(7) . .
C17 C18 H18 126.5 . .
C19 C18 H18 126.5 . .
C20 C19 N24 125.9(7) . .
C20 C19 C18 124.6(7) . .
N24 C19 C18 109.3(7) . .
C19 C20 C1 120.6(7) . .
C19 C20 C91 120.3(7) . .
C1 C20 C91 118.9(7) . .
C1 C21 C4 108.9(6) . .
C1 C21 Lu1 109.8(5) . .
C4 C21 Lu1 114.3(5) . .
C1 C21 H21 125.6 . .
C4 C21 H21 125.6 . .
Lu1 C21 H21 49.9 . .
N60 C25 N61 127.4(7) . .
N60 C25 C26 122.3(7) . .
N61 C25 C26 110.1(6) . .
C31 C26 C27 120.1(7) . .
C31 C26 C25 106.1(6) . .
C27 C26 C25 133.8(7) . .
C28 C27 C26 117.5(8) . .
C28 C27 H27 121.3 . .
C26 C27 H27 121.3 . .
C29 C28 C27 121.8(8) . .
C29 C28 H28 119.1 . .
C27 C28 H28 119.1 . .
C30 C29 C28 121.2(8) . .
C30 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
C29 C30 C31 117.4(7) . .
C29 C30 H30 121.3 . .
C31 C30 H30 121.3 . .
C30 C31 C26 121.9(7) . .
C30 C31 C32 131.8(7) . .
C26 C31 C32 106.2(6) . .
N33 C32 N61 127.5(7) . .
N33 C32 C31 121.8(7) . .
N61 C32 C31 110.4(6) . .
N33 C34 N62 128.2(7) . .
N33 C34 C35 121.7(7) . .
N62 C34 C35 109.8(7) . .
C36 C35 C40 121.3(7) . .
C36 C35 C34 132.3(8) . .
C40 C35 C34 106.4(7) . .
C37 C36 C35 117.3(8) . .
C37 C36 H36 121.4 . .
C35 C36 H36 121.4 . .
C38 C37 C36 121.4(8) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C39 121.8(8) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C40 C39 C38 117.3(8) . .
C40 C39 H39 121.3 . .
C38 C39 H39 121.3 . .
C39 C40 C35 120.8(7) . .
C39 C40 C41 132.8(8) . .
C35 C40 C41 106.4(6) . .
N42 C41 N62 129.0(7) . .
N42 C41 C40 120.8(7) . .
N62 C41 C40 110.1(6) . .
N42 C43 N63 127.7(7) . .
N42 C43 C44 122.3(7) . .
N63 C43 C44 109.6(7) . .
C49 C44 C45 121.5(7) . .
C49 C44 C43 107.1(7) . .
C45 C44 C43 131.5(8) . .
C46 C45 C44 115.9(8) . .
C46 C45 H45 122.0 . .
C44 C45 H45 122.0 . .
C47 C46 C45 122.4(8) . .
C47 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C48 C47 C46 121.3(8) . .
C48 C47 H47 119.3 . .
C46 C47 H47 119.3 . .
C47 C48 C49 117.6(8) . .
C47 C48 H48 121.2 . .
C49 C48 H48 121.2 . .
C48 C49 C44 121.3(7) . .
C48 C49 C50 133.3(8) . .
C44 C49 C50 105.3(7) . .
N51 C50 N63 127.0(7) . .
N51 C50 C49 121.5(7) . .
N63 C50 C49 111.2(6) . .
N51 C52 N64 128.3(7) . .
N51 C52 C53 121.3(7) . .
N64 C52 C53 110.4(6) . .
C54 C53 C58 121.2(7) . .
C54 C53 C52 132.6(7) . .
C58 C53 C52 106.2(6) . .
C55 C54 C53 117.7(8) . .
C55 C54 H54 121.2 . .
C53 C54 H54 121.2 . .
C54 C55 C56 121.3(7) . .
C54 C55 H55 119.3 . .
C56 C55 H55 119.3 . .
C57 C56 C55 121.7(7) . .
C57 C56 H56 119.1 . .
C55 C56 H56 119.1 . .
C56 C57 C58 117.0(8) . .
C56 C57 H57 121.5 . .
C58 C57 H57 121.5 . .
C57 C58 C53 120.9(7) . .
C57 C58 C59 134.0(7) . .
C53 C58 C59 105.0(6) . .
N60 C59 N64 128.1(7) . .
N60 C59 C58 120.4(7) . .
N64 C59 C58 111.4(6) . .
C74 C65 C66 117.9(7) . .
C74 C65 C10 119.6(7) . .
C66 C65 C10 122.4(7) . .
C65 C66 C67 119.9(8) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 123.2(8) . .
C68 C67 H67 118.4 . .
C66 C67 H67 118.4 . .
C73 C68 C67 115.8(8) . .
C73 C68 C69 121.5(8) . .
C67 C68 C69 122.6(8) . .
C70 C69 C68 112.4(8) . .
C70 C69 C72 107.0(8) . .
C68 C69 C72 110.8(7) . .
C70 C69 C71 109.3(8) . .
C68 C69 C71 108.1(7) . .
C72 C69 C71 109.2(8) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C68 C73 C74 121.8(8) . .
C68 C73 H73 119.1 . .
C74 C73 H73 119.1 . .
C65 C74 C73 121.4(8) . .
C65 C74 H74 119.3 . .
C73 C74 H74 119.3 . .
C76 C75 C80 117.7(8) . .
C76 C75 C5 124.5(7) . .
C80 C75 C5 117.8(7) . .
C75 C76 C77 120.9(8) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C78 C77 C76 121.8(8) . .
C78 C77 H77 119.1 . .
C76 C77 H77 119.1 . .
C77 C78 C79 117.1(8) . .
C77 C78 C101 121.8(7) . .
C79 C78 C101 121.1(8) . .
C80 C79 C78 121.0(8) . .
C80 C79 H79 119.5 . .
C78 C79 H79 119.5 . .
C79 C80 C75 121.4(8) . .
C79 C80 H80 119.3 . .
C75 C80 H80 119.3 . .
C82 C81 C86 115.7(8) . .
C82 C81 C15 121.5(7) . .
C86 C81 C15 122.6(7) . .
C81 C82 C83 121.8(9) . .
C81 C82 H82 119.1 . .
C83 C82 H82 119.1 . .
C84 C83 C82 125.0(10) . .
C84 C83 H83 117.5 . .
C82 C83 H83 117.5 . .
C83 C84 C85 113.3(10) . .
C83 C84 C90 122.6(10) . .
C85 C84 C90 123.7(9) . .
C84 C85 C86 122.6(10) . .
C84 C85 H85 118.7 . .
C86 C85 H85 118.7 . .
C81 C86 C85 120.7(10) . .
C81 C86 H86 119.7 . .
C85 C86 H86 119.7 . .
C90 C87 H87A 109.5 . .
C90 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C90 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C90 C88 H88A 109.5 . .
C90 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C90 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 C87 109.5(10) . .
C88 C90 C84 111.1(11) . .
C87 C90 C84 109.5(9) . .
C88 C90 C89 105.5(11) . .
C87 C90 C89 108.2(11) . .
C84 C90 C89 112.8(10) . .
C92 C91 C96 116.4(7) . .
C92 C91 C20 122.2(7) . .
C96 C91 C20 121.5(7) . .
C91 C92 C93 121.6(8) . .
C91 C92 H92 119.2 . .
C93 C92 H92 119.2 . .
C94 C93 C92 121.9(8) . .
C94 C93 H93 119.0 . .
C92 C93 H93 119.0 . .
C93 C94 C95 116.4(7) . .
C93 C94 C99 123.4(8) . .
C95 C94 C99 120.2(8) . .
C96 C95 C94 122.9(8) . .
C96 C95 H95 118.5 . .
C94 C95 H95 118.5 . .
C95 C96 C91 120.9(8) . .
C95 C96 H96 119.6 . .
C91 C96 H96 119.6 . .
C99 C97 H97A 109.5 . .
C99 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C99 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C99 C98 H98A 109.5 . .
C99 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C99 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 C100 109.5(8) . .
C97 C99 C94 112.6(9) . .
C100 C99 C94 108.7(7) . .
C97 C99 C98 109.2(9) . .
C100 C99 C98 108.9(9) . .
C94 C99 C98 107.9(7) . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C2B C101 C78 113.0(9) . .
C2B C101 C1A 131.9(12) . .
C78 C101 C1A 112.5(9) . .
C2B C101 C3A 67.1(12) . .
C78 C101 C3A 111.0(9) . .
C1A C101 C3A 109.1(12) . .
C2B C101 C3B 110.9(12) . .
C78 C101 C3B 111.3(9) . .
C1A C101 C3B 64.6(12) . .
C3A C101 C3B 48.6(9) . .
C2B C101 C2A 40.9(11) . .
C78 C101 C2A 105.4(9) . .
C1A C101 C2A 111.3(13) . .
C3A C101 C2A 107.4(13) . .
C3B C101 C2A 141.6(12) . .
C2B C101 C1B 105.9(13) . .
C78 C101 C1B 113.2(9) . .
C1A C101 C1B 40.2(11) . .
C3A C101 C1B 133.9(12) . .
C3B C101 C1B 101.9(12) . .
C2A C101 C1B 72.9(13) . .
Cl2 C108 Cl3 111.1(5) . .
Cl2 C108 Cl1 109.1(5) . .
Cl3 C108 Cl1 110.5(5) . .
Cl2 C108 H108 108.7 . .
Cl3 C108 H108 108.7 . .
Cl1 C108 H108 108.7 . .
Cl4 C110 Cl4 121.8(7) . 2_756
Cl4 C110 Cl5 119.1(4) . .
Cl4 C110 Cl5 119.1(4) 2_756 .
Cl4 C110 H110 90.0 . .
Cl4 C110 H110 90.0 2_756 .
Cl5 C110 H110 90.0 . .
Cl9 C112 Cl7 102.6(8) . .
Cl9 C112 Cl8 111.9(11) . .
Cl7 C112 Cl8 105.9(9) . .
Cl9 C112 H112 112.0 . .
Cl7 C112 H112 112.0 . .
Cl8 C112 H112 112.0 . .
C101 C1A H1A1 109.5 . .
C101 C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C101 C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
C101 C2A H2A1 109.5 . .
C101 C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C101 C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C101 C3A H3A1 109.5 . .
C101 C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C101 C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C101 C1B H1B1 109.5 . .
C101 C1B H1B2 109.5 . .
H1B1 C1B H1B2 109.5 . .
C101 C1B H1B3 109.5 . .
H1B1 C1B H1B3 109.5 . .
H1B2 C1B H1B3 109.5 . .
C101 C2B H2B1 109.5 . .
C101 C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C101 C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
C101 C3B H3B1 109.5 . .
C101 C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C101 C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C108 1.776(9) .
Cl2 C108 1.742(9) .
Cl3 C108 1.758(10) .
Cl4 C110 1.651(6) .
Cl5 C110 1.666(9) .
Cl7 C112 1.736(11) .
Cl8 C112 1.750(11) .
Cl9 C112 1.733(11) .
Lu1 N63 2.340(6) .
Lu1 N61 2.346(6) .
Lu1 N62 2.347(6) .
Lu1 N64 2.355(6) .
Lu1 N23 2.394(6) .
Lu1 N24 2.520(6) .
Lu1 N22 2.588(6) .
Lu1 C21 2.806(8) .
N2 C3 1.342(10) .
N2 C1 1.401(10) .
N2 H2 0.8994 .
N22 C9 1.381(10) .
N22 C6 1.391(10) .
N23 C14 1.368(10) .
N23 C11 1.388(10) .
N24 C16 1.385(9) .
N24 C19 1.396(10) .
N33 C32 1.327(10) .
N33 C34 1.331(10) .
N42 C43 1.323(10) .
N42 C41 1.327(10) .
N51 C52 1.327(10) .
N51 C50 1.335(10) .
N60 C25 1.334(9) .
N60 C59 1.339(9) .
N61 C25 1.372(9) .
N61 C32 1.376(9) .
N62 C41 1.374(9) .
N62 C34 1.380(9) .
N63 C50 1.365(9) .
N63 C43 1.383(9) .
N64 C59 1.366(9) .
N64 C52 1.373(9) .
C1 C21 1.390(10) .
C1 C20 1.416(10) .
C3 C4 1.398(11) .
C3 H3 0.9300 .
C4 C21 1.401(11) .
C4 C5 1.421(10) .
C5 C6 1.375(11) .
C5 C75 1.500(11) .
C6 C7 1.443(10) .
C7 C8 1.328(11) .
C7 H7 0.9300 .
C8 C9 1.441(11) .
C8 H8 0.9300 .
C9 C10 1.414(11) .
C10 C11 1.388(11) .
C10 C65 1.515(10) .
C11 C12 1.450(11) .
C12 C13 1.327(11) .
C12 H12 0.9300 .
C13 C14 1.428(11) .
C13 H13 0.9300 .
C14 C15 1.401(11) .
C15 C16 1.405(11) .
C15 C81 1.504(10) .
C16 C17 1.434(10) .
C17 C18 1.335(11) .
C17 H17 0.9300 .
C18 C19 1.435(11) .
C18 H18 0.9300 .
C19 C20 1.390(11) .
C20 C91 1.466(10) .
C21 H21 0.9300 .
C25 C26 1.456(11) .
C26 C31 1.399(11) .
C26 C27 1.405(11) .
C27 C28 1.390(12) .
C27 H27 0.9300 .
C28 C29 1.389(12) .
C28 H28 0.9300 .
C29 C30 1.387(11) .
C29 H29 0.9300 .
C30 C31 1.393(11) .
C30 H30 0.9300 .
C31 C32 1.448(11) .
C34 C35 1.453(11) .
C35 C36 1.392(11) .
C35 C40 1.397(11) .
C36 C37 1.383(12) .
C36 H36 0.9300 .
C37 C38 1.373(13) .
C37 H37 0.9300 .
C38 C39 1.391(12) .
C38 H38 0.9300 .
C39 C40 1.384(11) .
C39 H39 0.9300 .
C40 C41 1.452(11) .
C43 C44 1.464(11) .
C44 C49 1.388(11) .
C44 C45 1.401(11) .
C45 C46 1.389(12) .
C45 H45 0.9300 .
C46 C47 1.378(13) .
C46 H46 0.9300 .
C47 C48 1.376(12) .
C47 H47 0.9300 .
C48 C49 1.380(11) .
C48 H48 0.9300 .
C49 C50 1.467(11) .
C52 C53 1.452(10) .
C53 C54 1.390(11) .
C53 C58 1.417(11) .
C54 C55 1.373(12) .
C54 H54 0.9300 .
C55 C56 1.413(13) .
C55 H55 0.9300 .
C56 C57 1.383(11) .
C56 H56 0.9300 .
C57 C58 1.396(11) .
C57 H57 0.9300 .
C58 C59 1.451(10) .
C65 C74 1.367(12) .
C65 C66 1.382(11) .
C66 C67 1.390(12) .
C66 H66 0.9300 .
C67 C68 1.382(12) .
C67 H67 0.9300 .
C68 C73 1.376(12) .
C68 C69 1.528(11) .
C69 C70 1.526(13) .
C69 C72 1.539(13) .
C69 C71 1.540(12) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 C74 1.399(12) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C76 1.374(11) .
C75 C80 1.380(11) .
C76 C77 1.385(12) .
C76 H76 0.9300 .
C77 C78 1.372(12) .
C77 H77 0.9300 .
C78 C79 1.394(12) .
C78 C101 1.530(11) .
C79 C80 1.379(12) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 C82 1.337(12) .
C81 C86 1.355(13) .
C82 C83 1.389(13) .
C82 H82 0.9300 .
C83 C84 1.311(14) .
C83 H83 0.9300 .
C84 C85 1.381(14) .
C84 C90 1.509(14) .
C85 C86 1.411(13) .
C85 H85 0.9300 .
C86 H86 0.9300 .
C87 C90 1.507(15) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 C90 1.504(16) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 C90 1.517(17) .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C91 C92 1.388(11) .
C91 C96 1.407(11) .
C92 C93 1.397(11) .
C92 H92 0.9300 .
C93 C94 1.364(12) .
C93 H93 0.9300 .
C94 C95 1.399(12) .
C94 C99 1.532(12) .
C95 C96 1.363(11) .
C95 H95 0.9300 .
C96 H96 0.9300 .
C97 C99 1.510(15) .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 C99 1.550(14) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 C100 1.528(13) .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
C101 C2B 1.526(9) .
C101 C1A 1.530(10) .
C101 C3A 1.548(10) .
C101 C3B 1.551(9) .
C101 C2A 1.551(10) .
C101 C1B 1.556(10) .
C108 H108 0.9800 .
C110 Cl4 1.651(6) 2_756
C110 H110 0.9800 .
C112 H112 0.9800 .
C1A H1A1 0.9600 .
C1A H1A2 0.9600 .
C1A H1A3 0.9600 .
C2A H2A1 0.9600 .
C2A H2A2 0.9600 .
C2A H2A3 0.9600 .
C3A H3A1 0.9600 .
C3A H3A2 0.9600 .
C3A H3A3 0.9600 .
C1B H1B1 0.9600 .
C1B H1B2 0.9600 .
C1B H1B3 0.9600 .
C2B H2B1 0.9600 .
C2B H2B2 0.9600 .
C2B H2B3 0.9600 .
C3B H3B1 0.9600 .
C3B H3B2 0.9600 .
C3B H3B3 0.9600 .
