#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509197
loop_
_publ_author_name
'Tian, Yu-Peng'
'Li, Lin'
'Zhou, Yong-Hong'
'Wang, Peng'
'Zhou, Hong-Ping'
'Wu, Jie-Ying'
'Hu, Zhang-Jun'
'Yang, Jia-Xiang'
'Kong, Lin'
'Xu, Gui-Bao'
'Tao, Xu-Tang'
'Jiang, Min-Hua'
_publ_section_title
;
 Design and Synthesis of Two New Two-Photon Absorbing Pyridine Salts as
 Ligands and Their Rare Earth Complexes
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1499
_journal_paper_doi               10.1021/cg801022h
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C80 H92 Lu N13 O23'
_chemical_formula_weight         1766.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.567(3)
_cell_angle_beta                 100.080(2)
_cell_angle_gamma                102.121(3)
_cell_formula_units_Z            2
_cell_length_a                   14.752(2)
_cell_length_b                   17.554(3)
_cell_length_c                   17.876(2)
_cell_measurement_temperature    298(2)
_cell_volume                     4199.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22368
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7960
_exptl_absorpt_correction_T_min  0.6464
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         14667
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0935P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                9597
_reflns_number_total             14667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801022hsup1.cif
_cod_data_source_block           8
_cod_original_cell_volume        4199.6(11)
_cod_database_code               4509197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.43313(2) 0.67105(2) 0.921333(19) 0.04736(14) Uani 1 1 d . . .
N1 N 0.2816(5) 0.4036(4) 0.8839(4) 0.0574(17) Uani 1 1 d . . .
N2 N -0.1886(5) 0.2352(5) 0.2993(4) 0.077(2) Uani 1 1 d . . .
N3 N 0.5992(5) 0.8031(5) 0.7431(4) 0.0599(18) Uani 1 1 d . . .
N4 N 0.0983(6) 0.6568(6) 0.1746(6) 0.093(3) Uani 1 1 d . . .
N5 N 0.4292(5) 0.7136(4) 1.2453(4) 0.0535(16) Uani 1 1 d . . .
N6 N 0.9274(6) 0.8406(6) 1.8088(5) 0.094(3) Uani 1 1 d . . .
N7 N 0.3425(5) 0.5973(4) 0.7760(4) 0.0580(17) Uani 1 1 d . . .
N8 N 0.2500(5) 0.6421(4) 0.8918(4) 0.0594(18) Uani 1 1 d . . .
N9 N 0.5773(5) -0.0332(4) 0.1659(4) 0.0633(18) Uani 1 1 d . . .
N10 N 1.1595(5) 0.1535(5) 0.6930(5) 0.076(2) Uani 1 1 d . . .
N11 N 0.7075(11) 0.5793(6) 0.7799(9) 0.106(4) Uani 0.540(5) 1 d PDU A 1
N12 N 0.4081(13) 0.9897(6) 0.4639(13) 0.141(4) Uani 0.471(5) 1 d PDU B 1
N11' N 0.8382(13) 0.5874(12) 0.9213(11) 0.100(4) Uani 0.460(5) 1 d PDU A 2
N12' N 0.3099(14) 0.9277(14) 0.2400(13) 0.153(4) Uani 0.529(5) 1 d PDU B 2
N13 N 0.4249(15) 0.4939(9) 0.4357(11) 0.300(7) Uani 1 1 d DU . .
O1 O 0.3884(4) 0.5583(3) 0.9524(3) 0.0580(14) Uani 1 1 d . . .
O2 O 0.4461(4) 0.5434(3) 1.0698(3) 0.0601(14) Uani 1 1 d . . .
O3 O 0.5365(4) 0.7317(3) 0.8543(3) 0.0534(13) Uani 1 1 d . . .
O4 O 0.6770(4) 0.7966(5) 0.9417(4) 0.103(3) Uani 1 1 d . . .
O5 O 0.4006(4) 0.7212(3) 1.0454(3) 0.0576(14) Uani 1 1 d . . .
O6 O 0.5268(4) 0.7683(4) 1.1503(3) 0.0757(19) Uani 1 1 d . . .
O7 O 0.5753(3) 0.7224(3) 1.0147(3) 0.0584(14) Uani 1 1 d . . .
H7A H 0.6112 0.7567 0.9997 0.070 Uiso 1 1 d R . .
H7B H 0.5671 0.7479 1.0601 0.070 Uiso 1 1 d R . .
O8 O 0.3998(4) 0.7877(3) 0.9144(3) 0.0589(14) Uani 1 1 d . . .
H8A H 0.3511 0.8014 0.9270 0.071 Uiso 1 1 d R . .
H8B H 0.4367 0.8315 0.9134 0.071 Uiso 1 1 d R . .
O9 O 0.5198(4) 0.5792(3) 0.8700(3) 0.0628(15) Uani 1 1 d . . .
H9A H 0.5218 0.5399 0.8886 0.075 Uiso 1 1 d R . .
H9B H 0.5607 0.5803 0.8420 0.075 Uiso 1 1 d R . .
O10 O 0.3978(5) 0.0171(4) 0.0399(4) 0.088(2) Uani 1 1 d . . .
O11 O 0.5253(5) 0.0934(4) 0.1377(4) 0.0783(18) Uani 1 1 d . . .
O12 O 0.6374(9) 0.5843(9) 0.7547(9) 0.107(3) Uani 0.540(5) 1 d PDU A 1
O13 O 0.7818(9) 0.5860(10) 0.7557(9) 0.115(4) Uani 0.540(5) 1 d PDU A 1
O14 O 0.7144(10) 0.5631(12) 0.8441(9) 0.144(5) Uani 0.540(5) 1 d PDU A 1
O15 O 0.4291(14) 0.9898(12) 0.5325(12) 0.160(5) Uani 0.471(5) 1 d PDU . 1
O16 O 0.3376(10) 0.9944(10) 0.4385(12) 0.132(4) Uani 0.471(5) 1 d PDU B 1
O17 O 0.4772(13) 0.9836(12) 0.4283(13) 0.152(4) Uani 0.471(5) 1 d PDU . 1
O12' O 0.8821(9) 0.6321(10) 0.9716(9) 0.091(4) Uani 0.460(5) 1 d PDU A 2
O13' O 0.7728(14) 0.5199(11) 0.9120(13) 0.155(5) Uani 0.460(5) 1 d PDU A 2
O14' O 0.8268(13) 0.5907(12) 0.8496(10) 0.138(5) Uani 0.460(5) 1 d PDU A 2
O15' O 0.2263(12) 0.9354(12) 0.2513(14) 0.176(5) Uani 0.529(5) 1 d PDU B 2
O16' O 0.3081(13) 0.8872(13) 0.1756(12) 0.179(5) Uani 0.529(5) 1 d PDU B 2
O17' O 0.3666(11) 0.9355(10) 0.2914(11) 0.143(4) Uani 0.529(5) 1 d PDU B 2
O18 O 0.4505(16) 0.4626(13) 0.3727(11) 0.371(8) Uani 1 1 d DU . .
O19 O 0.3437(13) 0.4826(11) 0.4379(10) 0.302(8) Uani 1 1 d DU . .
O20 O 0.4964(15) 0.5378(11) 0.4938(11) 0.327(7) Uani 1 1 d DU . .
O21 O 0.2722(5) 0.8654(5) 0.9662(4) 0.112(3) Uani 1 1 d . . .
H21A H 0.3153 0.9113 0.9858 0.134 Uiso 1 1 d R . .
H21B H 0.2293 0.8681 0.9921 0.134 Uiso 1 1 d R . .
O22 O 0.1766(9) 0.0486(9) 0.9826(8) 0.226(6) Uani 1 1 d U . .
H22A H 0.2211 0.0934 1.0055 0.271 Uiso 1 1 d R . .
H22B H 0.2007 0.0083 0.9805 0.271 Uiso 1 1 d R . .
O23 O 0.1328(9) 0.8984(7) 0.0746(9) 0.208(4) Uani 1 1 d U . .
H23A H 0.1282 0.9159 0.1229 0.250 Uiso 1 1 d R . .
H23B H 0.1859 0.8865 0.0763 0.250 Uiso 1 1 d R . .
C1 C 0.3958(5) 0.5186(5) 1.0002(5) 0.0490(18) Uani 1 1 d . . .
C2 C 0.3374(6) 0.4280(5) 0.9670(5) 0.067(2) Uani 1 1 d . . .
H2A H 0.3805 0.3935 0.9697 0.081 Uiso 1 1 calc R . .
H2B H 0.2943 0.4184 1.0007 0.081 Uiso 1 1 calc R . .
C3 C 0.3249(6) 0.3900(5) 0.8247(5) 0.065(2) Uani 1 1 d . . .
H3 H 0.3897 0.3928 0.8370 0.078 Uiso 1 1 calc R . .
C4 C 0.2801(7) 0.3728(6) 0.7485(6) 0.077(3) Uani 1 1 d . . .
H4 H 0.3141 0.3658 0.7091 0.093 Uiso 1 1 calc R . .
C5 C 0.1833(8) 0.3650(5) 0.7271(6) 0.071(3) Uani 1 1 d . . .
C6 C 0.1386(6) 0.3822(6) 0.7886(7) 0.080(3) Uani 1 1 d . . .
H6 H 0.0743 0.3810 0.7770 0.096 Uiso 1 1 calc R . .
C7 C 0.1879(7) 0.4011(6) 0.8666(6) 0.075(3) Uani 1 1 d . . .
H7 H 0.1569 0.4122 0.9079 0.091 Uiso 1 1 calc R . .
C8 C 0.1349(8) 0.3400(6) 0.6395(6) 0.078(3) Uani 1 1 d . . .
H8 H 0.1710 0.3279 0.6022 0.094 Uiso 1 1 calc R . .
C9 C 0.0490(8) 0.3347(6) 0.6140(7) 0.086(3) Uani 1 1 d . . .
H9 H 0.0154 0.3468 0.6533 0.104 Uiso 1 1 calc R . .
C10 C -0.0071(6) 0.3117(5) 0.5298(5) 0.059(2) Uani 1 1 d . . .
C11 C 0.0279(6) 0.2910(6) 0.4623(6) 0.069(2) Uani 1 1 d . . .
H11 H 0.0924 0.2933 0.4689 0.083 Uiso 1 1 calc R . .
C12 C -0.0297(6) 0.2670(6) 0.3851(6) 0.070(2) Uani 1 1 d . . .
H12 H -0.0036 0.2544 0.3409 0.084 Uiso 1 1 calc R . .
C13 C -0.1280(6) 0.2616(6) 0.3738(5) 0.061(2) Uani 1 1 d . . .
C14 C -0.1594(6) 0.2871(6) 0.4432(5) 0.073(3) Uani 1 1 d . . .
H14 H -0.2230 0.2879 0.4382 0.088 Uiso 1 1 calc R . .
C15 C -0.1011(6) 0.3107(6) 0.5176(6) 0.078(3) Uani 1 1 d . . .
H15 H -0.1259 0.3269 0.5621 0.093 Uiso 1 1 calc R . .
C16 C -0.1543(8) 0.2077(7) 0.2276(6) 0.091(3) Uani 1 1 d . . .
H16A H -0.2065 0.1902 0.1806 0.137 Uiso 1 1 calc R . .
H16B H -0.1282 0.1624 0.2292 0.137 Uiso 1 1 calc R . .
H16C H -0.1056 0.2525 0.2257 0.137 Uiso 1 1 calc R . .
C17 C -0.2916(6) 0.2250(7) 0.2899(6) 0.085(3) Uani 1 1 d . . .
H17A H -0.3236 0.2047 0.2336 0.127 Uiso 1 1 calc R . .
H17B H -0.3023 0.2772 0.3152 0.127 Uiso 1 1 calc R . .
H17C H -0.3162 0.1861 0.3149 0.127 Uiso 1 1 calc R . .
C18 C 0.6191(6) 0.7779(6) 0.8757(5) 0.063(2) Uani 1 1 d . . .
C19 C 0.6624(6) 0.8145(6) 0.8182(5) 0.072(3) Uani 1 1 d . . .
H19A H 0.6903 0.8734 0.8458 0.086 Uiso 1 1 calc R . .
H19B H 0.7142 0.7907 0.8069 0.086 Uiso 1 1 calc R . .
C20 C 0.5830(7) 0.8670(6) 0.7249(6) 0.071(3) Uani 1 1 d . . .
H20 H 0.6125 0.9198 0.7617 0.086 Uiso 1 1 calc R . .
C21 C 0.5238(7) 0.8580(7) 0.6533(6) 0.078(3) Uani 1 1 d . . .
H21 H 0.5158 0.9049 0.6417 0.094 Uiso 1 1 calc R . .
C22 C 0.4754(7) 0.7810(6) 0.5976(5) 0.066(2) Uani 1 1 d . . .
C23 C 0.4963(7) 0.7139(6) 0.6172(6) 0.073(3) Uani 1 1 d . . .
H23 H 0.4685 0.6605 0.5809 0.088 Uiso 1 1 calc R . .
C24 C 0.5578(6) 0.7262(6) 0.6897(6) 0.068(2) Uani 1 1 d . . .
H24 H 0.5709 0.6810 0.7020 0.082 Uiso 1 1 calc R . .
C25 C 0.4104(7) 0.7760(7) 0.5228(6) 0.076(3) Uani 1 1 d . . .
C26 C 0.3624(7) 0.7075(7) 0.4673(6) 0.074(3) Uani 1 1 d . . .
H26 H 0.3711 0.6592 0.4755 0.089 Uiso 1 1 calc R . .
C27 C 0.2951(7) 0.6981(7) 0.3919(6) 0.068(2) Uani 1 1 d . . .
C28 C 0.2676(7) 0.7620(6) 0.3718(6) 0.074(3) Uani 1 1 d . . .
H28 H 0.2940 0.8155 0.4082 0.089 Uiso 1 1 calc R . .
C29 C 0.2043(6) 0.7511(6) 0.3020(6) 0.069(2) Uani 1 1 d . . .
H29 H 0.1890 0.7963 0.2913 0.083 Uiso 1 1 calc R . .
C30 C 0.1625(6) 0.6716(6) 0.2463(6) 0.066(2) Uani 1 1 d . . .
C31 C 0.1892(7) 0.6063(7) 0.2646(6) 0.075(3) Uani 1 1 d . . .
H31 H 0.1639 0.5528 0.2283 0.091 Uiso 1 1 calc R . .
C32 C 0.2531(7) 0.6211(7) 0.3365(6) 0.076(3) Uani 1 1 d . . .
H32 H 0.2686 0.5763 0.3480 0.091 Uiso 1 1 calc R . .
C33 C 0.0770(9) 0.7278(8) 0.1547(7) 0.113(4) Uani 1 1 d . . .
H33A H 0.0305 0.7085 0.1038 0.170 Uiso 1 1 calc R . .
H33B H 0.1346 0.7628 0.1515 0.170 Uiso 1 1 calc R . .
H33C H 0.0519 0.7585 0.1958 0.170 Uiso 1 1 calc R . .
C34 C 0.0718(9) 0.5774(8) 0.1109(7) 0.118(4) Uani 1 1 d . . .
H34A H 0.0261 0.5780 0.0659 0.177 Uiso 1 1 calc R . .
H34B H 0.0441 0.5347 0.1304 0.177 Uiso 1 1 calc R . .
H34C H 0.1278 0.5670 0.0943 0.177 Uiso 1 1 calc R . .
C35 C 0.4416(6) 0.7377(5) 1.1178(5) 0.057(2) Uani 1 1 d . . .
C36 C 0.3744(6) 0.7129(6) 1.1684(4) 0.064(2) Uani 1 1 d . . .
H36A H 0.3355 0.7511 1.1783 0.077 Uiso 1 1 calc R . .
H36B H 0.3319 0.6580 1.1389 0.077 Uiso 1 1 calc R . .
C37 C 0.4719(6) 0.7890(6) 1.3049(5) 0.059(2) Uani 1 1 d . . .
H37 H 0.4592 0.8366 1.2980 0.071 Uiso 1 1 calc R . .
C38 C 0.5325(6) 0.7939(5) 1.3734(5) 0.056(2) Uani 1 1 d . . .
H38 H 0.5611 0.8452 1.4131 0.067 Uiso 1 1 calc R . .
C39 C 0.5532(6) 0.7232(6) 1.3860(5) 0.058(2) Uani 1 1 d . . .
C40 C 0.5037(6) 0.6485(6) 1.3245(5) 0.064(2) Uani 1 1 d . . .
H40 H 0.5119 0.5996 1.3312 0.076 Uiso 1 1 calc R . .
C41 C 0.4448(6) 0.6445(6) 1.2562(5) 0.061(2) Uani 1 1 d . . .
H41 H 0.4147 0.5935 1.2163 0.073 Uiso 1 1 calc R . .
C42 C 0.6186(6) 0.7247(6) 1.4573(5) 0.064(2) Uani 1 1 d . . .
H42 H 0.6215 0.6747 1.4643 0.076 Uiso 1 1 calc R . .
C43 C 0.6741(6) 0.7939(6) 1.5128(5) 0.065(2) Uani 1 1 d . . .
H43 H 0.6700 0.8425 1.5031 0.078 Uiso 1 1 calc R . .
C44 C 0.7411(6) 0.8032(6) 1.5874(5) 0.061(2) Uani 1 1 d . . .
C45 C 0.7956(7) 0.8819(6) 1.6377(6) 0.074(3) Uani 1 1 d . . .
H45 H 0.7905 0.9272 1.6218 0.089 Uiso 1 1 calc R . .
C46 C 0.8572(7) 0.8946(7) 1.7108(6) 0.075(3) Uani 1 1 d . . .
H46 H 0.8924 0.9481 1.7429 0.090 Uiso 1 1 calc R . .
C47 C 0.8675(6) 0.8293(7) 1.7372(5) 0.066(2) Uani 1 1 d . . .
C48 C 0.8128(6) 0.7490(6) 1.6855(5) 0.066(2) Uani 1 1 d . . .
H48 H 0.8180 0.7037 1.7012 0.079 Uiso 1 1 calc R . .
C49 C 0.7524(6) 0.7367(6) 1.6126(5) 0.064(2) Uani 1 1 d . . .
H49 H 0.7184 0.6831 1.5796 0.077 Uiso 1 1 calc R . .
C50 C 0.9790(9) 0.9239(8) 1.8640(8) 0.123(5) Uani 1 1 d . . .
H50A H 1.0190 0.9204 1.9107 0.185 Uiso 1 1 calc R . .
H50B H 0.9338 0.9534 1.8802 0.185 Uiso 1 1 calc R . .
H50C H 1.0179 0.9527 1.8374 0.185 Uiso 1 1 calc R . .
C51 C 0.9276(8) 0.7720(9) 1.8390(8) 0.123(5) Uani 1 1 d . . .
H51A H 0.9749 0.7906 1.8894 0.185 Uiso 1 1 calc R . .
H51B H 0.9425 0.7286 1.8007 0.185 Uiso 1 1 calc R . .
H51C H 0.8656 0.7515 1.8469 0.185 Uiso 1 1 calc R . .
C52 C 0.3884(7) 0.5731(5) 0.7184(5) 0.067(2) Uani 1 1 d . . .
H52 H 0.4542 0.5808 0.7336 0.080 Uiso 1 1 calc R . .
C53 C 0.3410(9) 0.5369(6) 0.6368(5) 0.082(3) Uani 1 1 d . . .
H53 H 0.3745 0.5206 0.5983 0.098 Uiso 1 1 calc R . .
C54 C 0.2444(9) 0.5259(7) 0.6144(6) 0.091(3) Uani 1 1 d . . .
H54 H 0.2120 0.5031 0.5601 0.109 Uiso 1 1 calc R . .
C55 C 0.1948(7) 0.5485(6) 0.6718(6) 0.073(3) Uani 1 1 d . . .
C56 C 0.2461(6) 0.5838(5) 0.7536(5) 0.058(2) Uani 1 1 d . . .
C57 C 0.1980(6) 0.6069(5) 0.8154(6) 0.061(2) Uani 1 1 d . . .
C58 C 0.0975(7) 0.5925(6) 0.7921(7) 0.075(3) Uani 1 1 d . . .
C59 C 0.0522(7) 0.6141(7) 0.8531(8) 0.093(3) Uani 1 1 d . . .
H59 H -0.0141 0.6038 0.8409 0.112 Uiso 1 1 calc R . .
C60 C 0.1032(7) 0.6494(8) 0.9291(8) 0.102(4) Uani 1 1 d . . .
H60 H 0.0734 0.6654 0.9703 0.122 Uiso 1 1 calc R . .
C61 C 0.2025(7) 0.6624(8) 0.9462(7) 0.093(3) Uani 1 1 d . . .
H61 H 0.2370 0.6870 0.9998 0.111 Uiso 1 1 calc R . .
C62 C 0.0929(9) 0.5381(7) 0.6534(7) 0.093(4) Uani 1 1 d . . .
H62 H 0.0584 0.5176 0.5997 0.111 Uiso 1 1 calc R . .
C63 C 0.0473(8) 0.5568(7) 0.7100(8) 0.095(4) Uani 1 1 d . . .
H63 H -0.0190 0.5463 0.6959 0.114 Uiso 1 1 calc R . .
C64 C 0.4701(7) 0.0272(6) 0.0927(6) 0.063(2) Uani 1 1 d . . .
C65 C 0.4925(7) -0.0510(5) 0.1020(6) 0.072(3) Uani 1 1 d . . .
H65A H 0.4383 -0.0837 0.1133 0.086 Uiso 1 1 calc R . .
H65B H 0.5017 -0.0837 0.0515 0.086 Uiso 1 1 calc R . .
C66 C 0.5714(6) -0.0194(5) 0.2434(6) 0.066(2) Uani 1 1 d . . .
H66 H 0.5112 -0.0279 0.2540 0.079 Uiso 1 1 calc R . .
C67 C 0.6498(6) 0.0063(6) 0.3053(6) 0.068(2) Uani 1 1 d . . .
H67 H 0.6428 0.0148 0.3576 0.081 Uiso 1 1 calc R . .
C68 C 0.7429(7) 0.0205(6) 0.2920(7) 0.073(3) Uani 1 1 d . . .
C69 C 0.7438(8) 0.0021(6) 0.2117(6) 0.076(3) Uani 1 1 d . . .
H69 H 0.8026 0.0056 0.1987 0.091 Uiso 1 1 calc R . .
C70 C 0.6642(8) -0.0206(6) 0.1507(6) 0.078(3) Uani 1 1 d . . .
H70 H 0.6696 -0.0276 0.0983 0.094 Uiso 1 1 calc R . .
C71 C 0.8295(6) 0.0476(6) 0.3540(6) 0.070(2) Uani 1 1 d . . .
H71 H 0.8867 0.0555 0.3383 0.083 Uiso 1 1 calc R . .
C72 C 0.8355(7) 0.0623(6) 0.4314(6) 0.071(3) Uani 1 1 d . . .
H72 H 0.7774 0.0549 0.4455 0.085 Uiso 1 1 calc R . .
C73 C 0.9203(6) 0.0885(5) 0.4978(6) 0.065(2) Uani 1 1 d . . .
C74 C 0.9112(7) 0.0969(6) 0.5765(6) 0.074(3) Uani 1 1 d . . .
H74 H 0.8503 0.0876 0.5858 0.088 Uiso 1 1 calc R . .
C75 C 0.9893(7) 0.1183(6) 0.6398(6) 0.073(3) Uani 1 1 d . . .
H75 H 0.9801 0.1237 0.6910 0.088 Uiso 1 1 calc R . .
C76 C 1.0803(6) 0.1321(5) 0.6301(6) 0.063(2) Uani 1 1 d . . .
C77 C 1.0906(7) 0.1237(5) 0.5515(6) 0.068(2) Uani 1 1 d . . .
H77 H 1.1518 0.1331 0.5431 0.081 Uiso 1 1 calc R . .
C78 C 1.0137(7) 0.1022(5) 0.4876(6) 0.068(2) Uani 1 1 d . . .
H78 H 1.0233 0.0966 0.4364 0.082 Uiso 1 1 calc R . .
C79 C 1.1505(8) 0.1640(7) 0.7728(6) 0.089(3) Uani 1 1 d . . .
H79A H 1.2129 0.1789 0.8085 0.134 Uiso 1 1 calc R . .
H79B H 1.1126 0.1132 0.7746 0.134 Uiso 1 1 calc R . .
H79C H 1.1199 0.2070 0.7892 0.134 Uiso 1 1 calc R . .
C80 C 1.2553(6) 0.1666(6) 0.6793(6) 0.082(3) Uani 1 1 d . . .
H80A H 1.3019 0.1811 0.7294 0.123 Uiso 1 1 calc R . .
H80B H 1.2670 0.2105 0.6572 0.123 Uiso 1 1 calc R . .
H80C H 1.2601 0.1167 0.6421 0.123 Uiso 1 1 calc R . .
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'
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'
Lu Lu -0.4720 5.8584 '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
O1 Lu1 O8 145.8(2) . .
O1 Lu1 O7 95.25(19) . .
O8 Lu1 O7 100.9(2) . .
O1 Lu1 O5 77.1(2) . .
O8 Lu1 O5 79.10(19) . .
O7 Lu1 O5 73.05(18) . .
O1 Lu1 O9 71.39(19) . .
O8 Lu1 O9 141.48(19) . .
O7 Lu1 O9 77.69(19) . .
O5 Lu1 O9 134.24(18) . .
O1 Lu1 O3 142.4(2) . .
O8 Lu1 O3 71.20(18) . .
O7 Lu1 O3 77.07(17) . .
O5 Lu1 O3 132.44(19) . .
O9 Lu1 O3 71.02(19) . .
O1 Lu1 N7 91.7(2) . .
O8 Lu1 N7 90.1(2) . .
O7 Lu1 N7 148.4(2) . .
O5 Lu1 N7 138.5(2) . .
O9 Lu1 N7 75.4(2) . .
O3 Lu1 N7 78.69(19) . .
O1 Lu1 N8 76.9(2) . .
O8 Lu1 N8 73.4(2) . .
O7 Lu1 N8 147.6(2) . .
O5 Lu1 N8 74.5(2) . .
O9 Lu1 N8 126.9(2) . .
O3 Lu1 N8 127.58(19) . .
N7 Lu1 N8 64.0(2) . .
C3 N1 C7 119.0(7) . .
C3 N1 C2 119.5(7) . .
C7 N1 C2 121.3(8) . .
C13 N2 C16 120.5(8) . .
C13 N2 C17 120.5(8) . .
C16 N2 C17 118.6(8) . .
C20 N3 C24 119.8(8) . .
C20 N3 C19 120.4(8) . .
C24 N3 C19 119.8(8) . .
C30 N4 C34 120.9(9) . .
C30 N4 C33 118.4(9) . .
C34 N4 C33 118.7(9) . .
C41 N5 C37 120.1(7) . .
C41 N5 C36 121.9(7) . .
C37 N5 C36 117.8(7) . .
C47 N6 C51 120.6(10) . .
C47 N6 C50 120.5(10) . .
C51 N6 C50 117.8(9) . .
C52 N7 C56 118.4(7) . .
C52 N7 Lu1 121.1(5) . .
C56 N7 Lu1 120.5(5) . .
C61 N8 C57 116.2(8) . .
C61 N8 Lu1 124.8(6) . .
C57 N8 Lu1 119.0(5) . .
C70 N9 C66 118.9(8) . .
C70 N9 C65 120.1(8) . .
C66 N9 C65 120.6(8) . .
C76 N10 C79 121.1(8) . .
C76 N10 C80 120.5(8) . .
C79 N10 C80 118.4(8) . .
O12 N11 O13 131.4(17) . .
O12 N11 O14 114.3(15) . .
O13 N11 O14 114.3(15) . .
O16 N12 O15 120.3(19) . .
O16 N12 O17 127(2) . .
O15 N12 O17 112.6(17) . .
O12' N11' O14' 125.4(19) . .
O12' N11' O13' 131.2(19) . .
O14' N11' O13' 102.9(15) . .
O17' N12' O16' 121(2) . .
O17' N12' O15' 119(2) . .
O16' N12' O15' 114.9(18) . .
O19 N13 O18 123(2) . .
O19 N13 O20 126(2) . .
O18 N13 O20 111.5(18) . .
O19 N13 O20 117.0(17) . 2_666
O18 N13 O20 98.2(16) . 2_666
O20 N13 O20 50.5(14) . 2_666
C1 O1 Lu1 150.8(5) . .
C18 O3 Lu1 134.3(5) . .
C35 O5 Lu1 137.0(5) . .
N12 O15 O17 117.7(19) . 2_676
N12 O17 O15 124(2) . 2_676
N13 O20 O20 86.2(15) . 2_666
N13 O20 N13 129.5(14) . 2_666
O20 O20 N13 43.3(10) 2_666 2_666
O2 C1 O1 127.8(8) . .
O2 C1 C2 116.5(7) . .
O1 C1 C2 115.7(7) . .
N1 C2 C1 112.7(6) . .
N1 C3 C4 122.7(9) . .
C3 C4 C5 120.6(10) . .
C6 C5 C4 116.9(9) . .
C6 C5 C8 124.7(9) . .
C4 C5 C8 118.4(10) . .
C7 C6 C5 120.5(9) . .
N1 C7 C6 120.1(9) . .
C9 C8 C5 123.5(11) . .
C8 C9 C10 128.9(11) . .
C15 C10 C11 117.0(8) . .
C15 C10 C9 117.6(9) . .
C11 C10 C9 125.4(8) . .
C10 C11 C12 122.3(8) . .
C11 C12 C13 119.7(8) . .
N2 C13 C14 121.6(8) . .
N2 C13 C12 122.1(8) . .
C14 C13 C12 116.3(8) . .
C15 C14 C13 122.4(8) . .
C14 C15 C10 122.2(8) . .
O3 C18 O4 126.4(8) . .
O3 C18 C19 121.2(7) . .
O4 C18 C19 112.2(8) . .
N3 C19 C18 116.8(7) . .
N3 C20 C21 121.6(9) . .
C20 C21 C22 121.7(9) . .
C21 C22 C23 115.6(9) . .
C21 C22 C25 118.7(9) . .
C23 C22 C25 125.7(10) . .
C24 C23 C22 120.5(9) . .
N3 C24 C23 120.7(9) . .
C26 C25 C22 123.5(10) . .
C25 C26 C27 126.2(10) . .
C32 C27 C28 115.4(9) . .
C32 C27 C26 119.3(9) . .
C28 C27 C26 125.3(10) . .
C29 C28 C27 123.8(10) . .
C28 C29 C30 119.7(9) . .
N4 C30 C31 119.9(9) . .
N4 C30 C29 122.3(9) . .
C31 C30 C29 117.8(9) . .
C32 C31 C30 119.9(10) . .
C27 C32 C31 123.4(10) . .
O6 C35 O5 127.6(8) . .
O6 C35 C36 118.5(7) . .
O5 C35 C36 113.9(7) . .
N5 C36 C35 110.7(7) . .
C38 C37 N5 120.0(8) . .
C37 C38 C39 121.6(8) . .
C40 C39 C38 115.1(8) . .
C40 C39 C42 120.7(9) . .
C38 C39 C42 124.2(8) . .
C41 C40 C39 122.8(9) . .
N5 C41 C40 120.3(8) . .
C43 C42 C39 122.8(9) . .
C42 C43 C44 127.8(9) . .
C45 C44 C49 117.3(8) . .
C45 C44 C43 119.4(8) . .
C49 C44 C43 123.3(9) . .
C46 C45 C44 121.9(9) . .
C47 C46 C45 121.3(10) . .
N6 C47 C46 122.3(10) . .
N6 C47 C48 120.9(9) . .
C46 C47 C48 116.9(8) . .
C49 C48 C47 121.5(9) . .
C48 C49 C44 121.1(9) . .
N7 C52 C53 122.5(9) . .
C54 C53 C52 118.8(10) . .
C53 C54 C55 120.3(9) . .
C54 C55 C56 118.6(9) . .
C54 C55 C62 123.8(10) . .
C56 C55 C62 117.7(10) . .
N7 C56 C55 121.5(9) . .
N7 C56 C57 117.8(7) . .
C55 C56 C57 120.8(8) . .
N8 C57 C58 123.5(9) . .
N8 C57 C56 118.6(7) . .
C58 C57 C56 117.8(9) . .
C59 C58 C63 122.5(10) . .
C59 C58 C57 116.9(9) . .
C63 C58 C57 120.6(11) . .
C60 C59 C58 120.0(10) . .
C59 C60 C61 119.1(11) . .
N8 C61 C60 124.3(10) . .
C63 C62 C55 122.1(10) . .
C62 C63 C58 120.9(10) . .
O11 C64 O10 126.6(9) . .
O11 C64 C65 117.0(8) . .
O10 C64 C65 116.3(9) . .
N9 C65 C64 112.5(8) . .
C67 C66 N9 122.1(8) . .
C66 C67 C68 120.9(9) . .
C69 C68 C67 114.1(10) . .
C69 C68 C71 121.4(9) . .
C67 C68 C71 124.5(10) . .
C70 C69 C68 123.9(11) . .
N9 C70 C69 120.0(9) . .
C72 C71 C68 125.7(9) . .
C71 C72 C73 129.1(9) . .
C78 C73 C74 116.4(9) . .
C78 C73 C72 123.2(9) . .
C74 C73 C72 120.3(9) . .
C75 C74 C73 121.8(9) . .
C76 C75 C74 122.0(9) . .
C75 C76 N10 122.7(9) . .
C75 C76 C77 116.9(9) . .
N10 C76 C77 120.4(8) . .
C78 C77 C76 122.1(9) . .
C77 C78 C73 120.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.206(5) .
Lu1 O8 2.236(5) .
Lu1 O7 2.263(5) .
Lu1 O5 2.315(5) .
Lu1 O9 2.346(5) .
Lu1 O3 2.363(5) .
Lu1 N7 2.520(6) .
Lu1 N8 2.570(7) .
N1 C3 1.321(10) .
N1 C7 1.351(11) .
N1 C2 1.459(10) .
N2 C13 1.359(10) .
N2 C16 1.452(12) .
N2 C17 1.464(11) .
N3 C20 1.309(11) .
N3 C24 1.350(11) .
N3 C19 1.430(10) .
N4 C30 1.374(11) .
N4 C34 1.450(14) .
N4 C33 1.468(13) .
N5 C41 1.341(10) .
N5 C37 1.376(10) .
N5 C36 1.463(9) .
N6 C47 1.358(11) .
N6 C51 1.454(14) .
N6 C50 1.463(14) .
N7 C52 1.348(10) .
N7 C56 1.357(10) .
N8 C61 1.307(11) .
N8 C57 1.338(10) .
N9 C70 1.342(11) .
N9 C66 1.358(11) .
N9 C65 1.450(10) .
N10 C76 1.374(11) .
N10 C79 1.419(11) .
N10 C80 1.458(11) .
N11 O12 1.084(13) .
N11 O13 1.242(14) .
N11 O14 1.252(15) .
N12 O16 1.090(16) .
N12 O15 1.210(17) .
N12 O17 1.299(16) .
N11' O12' 1.013(15) .
N11' O14' 1.283(16) .
N11' O13' 1.309(16) .
N12' O17' 1.082(17) .
N12' O16' 1.160(17) .
N12' O15' 1.312(16) .
N13 O19 1.182(17) .
N13 O18 1.262(17) .
N13 O20 1.267(17) .
N13 O20 1.84(3) 2_666
O1 C1 1.251(9) .
O2 C1 1.233(8) .
O3 C18 1.238(10) .
O4 C18 1.240(9) .
O5 C35 1.252(9) .
O6 C35 1.220(9) .
O10 C64 1.237(10) .
O11 C64 1.226(10) .
O15 O17 1.35(3) 2_676
O17 O15 1.35(2) 2_676
O20 O20 1.43(4) 2_666
O20 N13 1.84(3) 2_666
C1 C2 1.528(11) .
C3 C4 1.322(12) .
C4 C5 1.378(13) .
C5 C6 1.372(13) .
C5 C8 1.497(13) .
C6 C7 1.365(13) .
C8 C9 1.243(12) .
C9 C10 1.481(13) .
C10 C15 1.362(12) .
C10 C11 1.378(12) .
C11 C12 1.382(12) .
C12 C13 1.408(11) .
C13 C14 1.388(12) .
C14 C15 1.347(11) .
C18 C19 1.520(11) .
C20 C21 1.365(13) .
C21 C22 1.380(13) .
C22 C23 1.398(12) .
C22 C25 1.471(13) .
C23 C24 1.377(12) .
C25 C26 1.284(13) .
C26 C27 1.472(13) .
C27 C32 1.364(13) .
C27 C28 1.386(13) .
C28 C29 1.359(12) .
C29 C30 1.396(13) .
C30 C31 1.391(13) .
C31 C32 1.376(13) .
C35 C36 1.531(11) .
C37 C38 1.353(11) .
C38 C39 1.405(12) .
C39 C40 1.399(12) .
C39 C42 1.449(11) .
C40 C41 1.343(11) .
C42 C43 1.320(12) .
C43 C44 1.459(11) .
C44 C45 1.391(13) .
C44 C49 1.397(12) .
C45 C46 1.384(12) .
C46 C47 1.384(13) .
C47 C48 1.418(13) .
C48 C49 1.375(11) .
C52 C53 1.396(12) .
C53 C54 1.368(14) .
C54 C55 1.378(14) .
C55 C56 1.411(11) .
C55 C62 1.442(15) .
C56 C57 1.424(12) .
C57 C58 1.415(12) .
C58 C59 1.380(14) .
C58 C63 1.412(14) .
C59 C60 1.328(15) .
C60 C61 1.398(14) .
C62 C63 1.314(15) .
C64 C65 1.523(12) .
C66 C67 1.348(11) .
C67 C68 1.418(12) .
C68 C69 1.382(13) .
C68 C71 1.426(13) .
C69 C70 1.355(13) .
C71 C72 1.317(12) .
C72 C73 1.454(12) .
C73 C78 1.402(12) .
C73 C74 1.405(12) .
C74 C75 1.367(12) .
C75 C76 1.364(12) .
C76 C77 1.408(12) .
C77 C78 1.363(12) .
