#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312610.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_4312610
loop_
_publ_author_name
'Florence Bravard'
'Yann Bretonnière'
'Raphaël Wietzke'
'Christelle Gateau'
'Marinella Mazzanti'
'Pascale Delangle'
'Jacques Pécaut'
_publ_section_title
;
 Solid-State and Solution Properties of Cationic Lanthanide Complexes of a
 New Neutral Heptadentate N4O3 Tripodal Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7978
_journal_page_last               7989
_journal_paper_doi               10.1021/ic034692e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H48.25 I3 Lu N7.75 O3'
_chemical_formula_weight         1193.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 101.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.4560(10)
_cell_length_b                   14.1768(6)
_cell_length_c                   26.0027(11)
_cell_measurement_temperature    223(2)
_cell_volume                     8830.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            56112
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.374
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4580
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         21160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0371
_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)+(0.0551P)²+1.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                14361
_reflns_number_total             21160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034692esi20030923_045655_3.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Lu1 Lu 0.286498(9) 0.083177(16) 0.071291(8) 0.02269(6) Uani 1 1 d . . .
I1 I 0.268329(19) -0.11605(3) 0.010101(16) 0.04127(11) Uani 1 1 d . . .
O1 O 0.33984(14) 0.1449(3) 0.02022(14) 0.0309(9) Uani 1 1 d . . .
O2 O 0.35018(15) 0.1623(3) 0.13216(15) 0.0337(9) Uani 1 1 d . . .
O3 O 0.35203(14) -0.0206(3) 0.11326(14) 0.0289(8) Uani 1 1 d . . .
N1 N 0.23625(17) 0.1135(3) -0.01785(17) 0.0242(9) Uani 1 1 d . . .
N2 N 0.25203(17) 0.2324(3) 0.10368(16) 0.0247(10) Uani 1 1 d . . .
N3 N 0.25131(17) -0.0208(3) 0.13133(16) 0.0252(10) Uani 1 1 d . . .
N4 N 0.17959(17) 0.0956(3) 0.05940(17) 0.0240(10) Uani 1 1 d . . .
N5 N 0.35704(19) 0.2228(3) -0.05065(18) 0.0332(11) Uani 1 1 d . . .
N6 N 0.3919(2) 0.3012(4) 0.1604(2) 0.0415(13) Uani 1 1 d . . .
N7 N 0.38739(19) -0.1249(4) 0.17583(19) 0.0397(12) Uani 1 1 d . . .
C1 C 0.1548(2) 0.0493(4) 0.0090(2) 0.0304(13) Uani 1 1 d . . .
H1A H 0.1148 0.0632 -0.0002 0.036 Uiso 1 1 calc R . .
H1B H 0.1595 -0.0192 0.0124 0.036 Uiso 1 1 calc R . .
C2 C 0.1834(2) 0.0854(4) -0.0333(2) 0.0283(12) Uani 1 1 d . . .
C3 C 0.1570(2) 0.0853(4) -0.0860(2) 0.0353(14) Uani 1 1 d . . .
H" H 0.1188 0.0708 -0.0961 0.042 Uiso 1 1 calc R . .
C4 C 0.1884(3) 0.1073(4) -0.1237(2) 0.0410(15) Uani 1 1 d . . .
H' H 0.1722 0.1044 -0.1597 0.049 Uiso 1 1 calc R . .
C5 C 0.2443(2) 0.1336(4) -0.1070(2) 0.0342(14) Uani 1 1 d . . .
H( H 0.2667 0.1461 -0.1317 0.041 Uiso 1 1 calc R . .
C6 C 0.2661(2) 0.1411(4) -0.0539(2) 0.0278(12) Uani 1 1 d . . .
C7 C 0.3238(2) 0.1709(4) -0.0279(2) 0.0280(12) Uani 1 1 d . . .
C8 C 0.4110(2) 0.2545(5) -0.0192(2) 0.0442(16) Uani 1 1 d . . .
H8A H 0.4377 0.2626 -0.0423 0.053 Uiso 1 1 calc R . .
H8B H 0.4256 0.2059 0.0067 0.053 Uiso 1 1 calc R . .
C9 C 0.4055(3) 0.3472(5) 0.0091(3) 0.063(2) Uani 1 1 d . . .
H9A H 0.4418 0.3662 0.0288 0.094 Uiso 1 1 calc R . .
H9B H 0.3800 0.3389 0.0329 0.094 Uiso 1 1 calc R . .
H9C H 0.3911 0.3956 -0.0165 0.094 Uiso 1 1 calc R . .
C10 C 0.3436(3) 0.2649(5) -0.1024(2) 0.0529(19) Uani 1 1 d . . .
H10A H 0.3591 0.3289 -0.1008 0.063 Uiso 1 1 calc R . .
H10B H 0.3030 0.2697 -0.1135 0.063 Uiso 1 1 calc R . .
C11 C 0.3667(3) 0.2078(7) -0.1427(3) 0.087(3) Uani 1 1 d . . .
H11A H 0.3564 0.2378 -0.1768 0.131 Uiso 1 1 calc R . .
H11B H 0.3512 0.1445 -0.1446 0.131 Uiso 1 1 calc R . .
H11C H 0.4070 0.2045 -0.1324 0.131 Uiso 1 1 calc R . .
C12 C 0.1604(2) 0.1947(4) 0.0559(2) 0.0279(12) Uani 1 1 d . . .
H12A H 0.1221 0.1978 0.0616 0.034 Uiso 1 1 calc R . .
H12B H 0.1606 0.2193 0.0207 0.034 Uiso 1 1 calc R . .
C13 C 0.1979(2) 0.2541(4) 0.0963(2) 0.0274(12) Uani 1 1 d . . .
C14 C 0.1777(3) 0.3243(4) 0.1233(2) 0.0381(14) Uani 1 1 d . . .
H14 H 0.1392 0.3365 0.1178 0.046 Uiso 1 1 calc R . .
C15 C 0.2159(3) 0.3783(4) 0.1595(2) 0.0426(15) Uani 1 1 d . . .
H15 H 0.2031 0.4266 0.1788 0.051 Uiso 1 1 calc R . .
C16 C 0.2722(3) 0.3592(4) 0.1663(2) 0.0392(15) Uani 1 1 d . . .
H16 H 0.2985 0.3943 0.1900 0.047 Uiso 1 1 calc R . .
C17 C 0.2890(2) 0.2867(4) 0.1370(2) 0.0295(12) Uani 1 1 d . . .
C18 C 0.3467(2) 0.2491(4) 0.1428(2) 0.0320(13) Uani 1 1 d . . .
C19 C 0.3946(3) 0.4043(4) 0.1608(3) 0.0483(17) Uani 1 1 d . . .
H19A H 0.3589 0.4289 0.1414 0.058 Uiso 1 1 calc R . .
H19B H 0.4236 0.4240 0.1420 0.058 Uiso 1 1 calc R . .
C20 C 0.4067(3) 0.4484(5) 0.2147(3) 0.068(2) Uani 1 1 d . . .
H20A H 0.4065 0.5166 0.2114 0.102 Uiso 1 1 calc R . .
H20B H 0.4430 0.4278 0.2336 0.102 Uiso 1 1 calc R . .
H20C H 0.3783 0.4293 0.2338 0.102 Uiso 1 1 calc R . .
C21 C 0.4463(3) 0.2517(6) 0.1745(3) 0.063(2) Uani 1 1 d . . .
H21A H 0.4700 0.2836 0.2043 0.075 Uiso 1 1 calc R . .
H21B H 0.4403 0.1868 0.1850 0.075 Uiso 1 1 calc R . .
C22 C 0.4738(4) 0.2509(8) 0.1308(4) 0.104(3) Uani 1 1 d . . .
H22A H 0.5091 0.2176 0.1404 0.156 Uiso 1 1 calc R . .
H22B H 0.4807 0.3152 0.1210 0.156 Uiso 1 1 calc R . .
H22C H 0.4504 0.2193 0.1013 0.156 Uiso 1 1 calc R . .
C23 C 0.1597(2) 0.0506(4) 0.1040(2) 0.0302(12) Uani 1 1 d . . .
H23A H 0.1215 0.0278 0.0916 0.036 Uiso 1 1 calc R . .
H23B H 0.1588 0.0982 0.1312 0.036 Uiso 1 1 calc R . .
C24 C 0.1958(2) -0.0308(4) 0.1281(2) 0.0261(12) Uani 1 1 d . . .
C25 C 0.1730(2) -0.1097(4) 0.1469(2) 0.0317(13) Uani 1 1 d . . .
H25 H 0.1342 -0.1150 0.1441 0.038 Uiso 1 1 calc R . .
C26 C 0.2082(2) -0.1806(4) 0.1699(2) 0.0371(14) Uani 1 1 d . . .
H26 H 0.1935 -0.2351 0.1827 0.045 Uiso 1 1 calc R . .
C27 C 0.2652(2) -0.1712(4) 0.1742(2) 0.0335(13) Uani 1 1 d . . .
H27 H 0.2896 -0.2187 0.1901 0.040 Uiso 1 1 calc R . .
C28 C 0.2857(2) -0.0903(4) 0.1545(2) 0.0283(12) Uani 1 1 d . . .
C29 C 0.3451(2) -0.0759(4) 0.1484(2) 0.0278(12) Uani 1 1 d . . .
C30 C 0.3898(3) -0.1632(5) 0.2296(2) 0.0459(17) Uani 1 1 d . . .
H30A H 0.3550 -0.1468 0.2407 0.055 Uiso 1 1 calc R . .
H30B H 0.4204 -0.1323 0.2538 0.055 Uiso 1 1 calc R . .
C31 C 0.3980(3) -0.2687(5) 0.2342(3) 0.061(2) Uani 1 1 d . . .
H31A H 0.3998 -0.2878 0.2704 0.092 Uiso 1 1 calc R . .
H31B H 0.4324 -0.2858 0.2236 0.092 Uiso 1 1 calc R . .
H31C H 0.3669 -0.3003 0.2118 0.092 Uiso 1 1 calc R . .
C32 C 0.4417(3) -0.1228(5) 0.1577(3) 0.055(2) Uani 1 1 d . . .
H32A H 0.4623 -0.1813 0.1684 0.066 Uiso 1 1 calc R . .
H32B H 0.4344 -0.1198 0.1192 0.066 Uiso 1 1 calc R . .
C33 C 0.4752(4) -0.0441(8) 0.1787(4) 0.098(3) Uani 1 1 d . . .
H33A H 0.5095 -0.0440 0.1653 0.148 Uiso 1 1 calc R . .
H33B H 0.4840 -0.0485 0.2167 0.148 Uiso 1 1 calc R . .
H33C H 0.4548 0.0138 0.1684 0.148 Uiso 1 1 calc R . .
Lu2 Lu 0.180698(9) 0.582337(16) -0.059649(9) 0.02478(6) Uani 1 1 d . . .
I2 I 0.237897(17) 0.38255(3) -0.020382(17) 0.04042(10) Uani 1 1 d . . .
O41 O 0.25966(15) 0.6318(3) -0.07959(14) 0.0317(9) Uani 1 1 d . . .
O42 O 0.16314(16) 0.4820(3) -0.12866(15) 0.0340(9) Uani 1 1 d . . .
O43 O 0.14995(16) 0.6620(3) -0.13510(15) 0.0380(10) Uani 1 1 d . . .
N41 N 0.25611(18) 0.6040(3) 0.01654(17) 0.0264(10) Uani 1 1 d . . .
N42 N 0.10324(17) 0.4803(3) -0.05690(17) 0.0277(10) Uani 1 1 d . . .
N43 N 0.13294(18) 0.7330(3) -0.04904(17) 0.0289(10) Uani 1 1 d . . .
N44 N 0.14854(18) 0.5994(3) 0.02795(17) 0.0292(11) Uani 1 1 d . . .
N45 N 0.3521(2) 0.6250(4) -0.06946(19) 0.0399(12) Uani 1 1 d . . .
N46 N 0.1019(2) 0.3988(4) -0.18642(19) 0.0379(12) Uani 1 1 d . . .
N47 N 0.1325(2) 0.7936(4) -0.1828(2) 0.0524(15) Uani 1 1 d . . .
C41 C 0.1912(2) 0.5551(4) 0.0695(2) 0.0316(13) Uani 1 1 d . . .
H41A H 0.1899 0.4863 0.0655 0.038 Uiso 1 1 calc R . .
H41B H 0.1837 0.5706 0.1042 0.038 Uiso 1 1 calc R . .
C42 C 0.2483(2) 0.5911(4) 0.0653(2) 0.0282(12) Uani 1 1 d . . .
C43 C 0.2906(3) 0.6015(4) 0.1087(2) 0.0363(14) Uani 1 1 d . . .
H43 H 0.2842 0.5918 0.1428 0.044 Uiso 1 1 calc R . .
C44 C 0.3416(3) 0.6263(5) 0.1006(2) 0.0470(17) Uani 1 1 d . . .
H44 H 0.3710 0.6347 0.1296 0.056 Uiso 1 1 calc R . .
C45 C 0.3512(2) 0.6396(4) 0.0504(2) 0.0372(14) Uani 1 1 d . . .
H45 H 0.3867 0.6571 0.0451 0.045 Uiso 1 1 calc R . .
C46 C 0.3077(2) 0.6264(4) 0.0088(2) 0.0284(12) Uani 1 1 d . . .
C47 C 0.3073(2) 0.6296(4) -0.0496(2) 0.0286(12) Uani 1 1 d . . .
C48 C 0.3445(3) 0.6274(5) -0.1273(2) 0.0480(17) Uani 1 1 d . . .
H48A H 0.3791 0.6492 -0.1371 0.058 Uiso 1 1 calc R . .
H48B H 0.3148 0.6723 -0.1416 0.058 Uiso 1 1 calc R . .
C49 C 0.3294(3) 0.5299(6) -0.1513(3) 0.066(2) Uani 1 1 d . . .
H49A H 0.3235 0.5341 -0.1892 0.100 Uiso 1 1 calc R . .
H49B H 0.2954 0.5078 -0.1413 0.100 Uiso 1 1 calc R . .
H49C H 0.3595 0.4862 -0.1385 0.100 Uiso 1 1 calc R . .
C50 C 0.4112(3) 0.6178(6) -0.0400(3) 0.060(2) Uani 1 1 d . . .
H50A H 0.4333 0.5813 -0.0606 0.072 Uiso 1 1 calc R . .
H50B H 0.4123 0.5850 -0.0066 0.072 Uiso 1 1 calc R . .
C51 C 0.4359(3) 0.7166(6) -0.0296(3) 0.080(3) Uani 1 1 d . . .
H51A H 0.4740 0.7119 -0.0100 0.120 Uiso 1 1 calc R . .
H51B H 0.4138 0.7525 -0.0095 0.120 Uiso 1 1 calc R . .
H51C H 0.4356 0.7481 -0.0628 0.120 Uiso 1 1 calc R . .
C52 C 0.0926(2) 0.5541(4) 0.0242(2) 0.0350(14) Uani 1 1 d . . .
H52A H 0.0635 0.6008 0.0115 0.042 Uiso 1 1 calc R . .
H52B H 0.0886 0.5342 0.0594 0.042 Uiso 1 1 calc R . .
C53 C 0.0840(2) 0.4702(4) -0.0117(2) 0.0306(13) Uani 1 1 d . . .
C54 C 0.0549(2) 0.3906(4) -0.0014(2) 0.0354(14) Uani 1 1 d . . .
H54 H 0.0411 0.3854 0.0297 0.043 Uiso 1 1 calc R . .
C55 C 0.0467(2) 0.3188(5) -0.0387(2) 0.0419(15) Uani 1 1 d . . .
H55 H 0.0285 0.2629 -0.0323 0.050 Uiso 1 1 calc R . .
C56 C 0.0653(2) 0.3296(4) -0.0854(2) 0.0374(14) Uani 1 1 d . . .
H56 H 0.0595 0.2821 -0.1111 0.045 Uiso 1 1 calc R . .
C57 C 0.0926(2) 0.4124(4) -0.0930(2) 0.0292(12) Uani 1 1 d . . .
C58 C 0.1198(2) 0.4327(4) -0.1383(2) 0.0300(13) Uani 1 1 d . . .
C59 C 0.0470(2) 0.3534(5) -0.2067(2) 0.0451(17) Uani 1 1 d . . .
H59A H 0.0274 0.3884 -0.2374 0.054 Uiso 1 1 calc R . .
H59B H 0.0243 0.3564 -0.1797 0.054 Uiso 1 1 calc R . .
C60 C 0.0534(3) 0.2521(5) -0.2217(3) 0.0521(18) Uani 1 1 d . . .
H60A H 0.0168 0.2246 -0.2341 0.078 Uiso 1 1 calc R . .
H60B H 0.0728 0.2173 -0.1913 0.078 Uiso 1 1 calc R . .
H60C H 0.0747 0.2492 -0.2494 0.078 Uiso 1 1 calc R . .
C61 C 0.1362(3) 0.4177(5) -0.2260(3) 0.058(2) Uani 1 1 d . . .
H61A H 0.1486 0.4836 -0.2232 0.069 Uiso 1 1 calc R . .
H61B H 0.1134 0.4083 -0.2612 0.069 Uiso 1 1 calc R . .
C62 C 0.1861(3) 0.3548(7) -0.2191(3) 0.088(3) Uani 1 1 d . . .
H62A H 0.2075 0.3693 -0.2456 0.132 Uiso 1 1 calc R . .
H62B H 0.1740 0.2895 -0.2226 0.132 Uiso 1 1 calc R . .
H62C H 0.2091 0.3646 -0.1845 0.132 Uiso 1 1 calc R . .
C63 C 0.1439(2) 0.6995(4) 0.0424(2) 0.0346(14) Uani 1 1 d . . .
H63A H 0.1812 0.7253 0.0561 0.042 Uiso 1 1 calc R . .
H63B H 0.1220 0.7045 0.0700 0.042 Uiso 1 1 calc R . .
C64 C 0.1164(2) 0.7545(4) -0.0043(2) 0.0315(13) Uani 1 1 d . . .
C65 C 0.0779(2) 0.8250(4) -0.0013(3) 0.0374(14) Uani 1 1 d . . .
H65 H 0.0671 0.8388 0.0306 0.045 Uiso 1 1 calc R . .
C66 C 0.0560(3) 0.8741(4) -0.0463(3) 0.0448(16) Uani 1 1 d . . .
H66 H 0.0290 0.9211 -0.0458 0.054 Uiso 1 1 calc R . .
C67 C 0.0739(3) 0.8542(4) -0.0924(3) 0.0434(16) Uani 1 1 d . . .
H67 H 0.0598 0.8884 -0.1232 0.052 Uiso 1 1 calc R . .
C68 C 0.1127(2) 0.7829(4) -0.0925(2) 0.0346(13) Uani 1 1 d . . .
C69 C 0.1330(2) 0.7453(4) -0.1391(2) 0.0373(14) Uani 1 1 d . . .
C70 C 0.1298(4) 0.8980(5) -0.1875(4) 0.077(3) Uani 1 1 d . . .
H70A H 0.1311 0.9251 -0.1526 0.093 Uiso 1 1 calc R . .
H70B H 0.1627 0.9203 -0.2000 0.093 Uiso 1 1 calc R . .
C71 C 0.0787(5) 0.9327(7) -0.2238(4) 0.113(4) Uani 1 1 d . . .
H71A H 0.0790 1.0012 -0.2243 0.170 Uiso 1 1 calc R . .
H71B H 0.0459 0.9108 -0.2117 0.170 Uiso 1 1 calc R . .
H71C H 0.0781 0.9089 -0.2589 0.170 Uiso 1 1 calc R . .
C72 C 0.1462(4) 0.7408(6) -0.2287(3) 0.066(2) Uani 1 1 d . . .
C73A C 0.0973(8) 0.6815(14) -0.2475(7) 0.090(6) Uani 0.50 1 d P . .
H73A H 0.1035 0.6438 -0.2769 0.136 Uiso 0.50 1 calc PR . .
H73B H 0.0648 0.7212 -0.2586 0.136 Uiso 0.50 1 calc PR . .
H73C H 0.0913 0.6402 -0.2194 0.136 Uiso 0.50 1 calc PR . .
C73B C 0.2094(8) 0.7363(14) -0.2230(6) 0.098(7) Uani 0.50 1 d P . .
H73D H 0.2258 0.7955 -0.2089 0.147 Uiso 0.50 1 calc PR . .
H73E H 0.2185 0.7253 -0.2572 0.147 Uiso 0.50 1 calc PR . .
H73F H 0.2242 0.6852 -0.1995 0.147 Uiso 0.50 1 calc PR . .
I3 I 0.2500 0.05869(6) -0.2500 0.0624(2) Uani 1 2 d S . .
I4 I 0.2500 0.59003(4) 0.2500 0.04056(14) Uani 1 2 d S . .
I5 I -0.010706(16) 0.09198(3) -0.118827(18) 0.04115(11) Uani 1 1 d . . .
I6 I 0.48471(2) 0.38593(4) 0.365275(19) 0.06514(15) Uani 1 1 d . . .
I7 I 0.49193(2) 0.41121(4) -0.12428(2) 0.06245(15) Uani 1 1 d . . .
N81 N 0.3835(6) 0.8663(9) -0.1514(5) 0.064(4) Uani 0.50 1 d P . .
C81 C 0.3497(8) 0.8839(10) -0.1417(5) 0.054(5) Uani 0.50 1 d P . .
C82 C 0.3036(2) 0.9071(4) -0.1214(2) 0.145(12) Uani 0.50 1 d P . .
H82A H 0.2951 0.9734 -0.1275 0.218 Uiso 0.50 1 calc PR . .
H82B H 0.3113 0.8947 -0.0839 0.218 Uiso 0.50 1 calc PR . .
H82C H 0.2720 0.8694 -0.1384 0.218 Uiso 0.50 1 calc PR . .
N91 N 0.4374(2) -0.0146(4) -0.0279(2) 0.108(2) Uiso 0.50 1 d PR A -1
C91 C 0.4769(2) -0.0158(4) -0.0596(2) 0.108(2) Uiso 0.50 1 d PR A -1
C92 C 0.5329(2) -0.0011(4) -0.0376(2) 0.108(2) Uiso 0.50 1 d PR A -1
C93 C 0.5494(2) 0.0148(4) 0.0161(2) 0.108(2) Uiso 0.50 1 d PR A -1
C94 C 0.5099(2) 0.0159(4) 0.0477(2) 0.108(2) Uiso 0.50 1 d PR A -1
C95 C 0.4539(2) 0.0012(4) 0.0257(2) 0.108(2) Uiso 0.50 1 d PR A -1
N101 N 0.3439(2) 0.0339(4) 0.2550(2) 0.043(3) Uiso 0.50 1 d PR . .
C101 C 0.2998(2) 0.0976(4) 0.2483(2) 0.065(4) Uiso 0.50 1 d PR . .
C102 C 0.3099(2) 0.1920(4) 0.2612(2) 0.066(4) Uiso 0.50 1 d PR . .
C103 C 0.3641(2) 0.2226(4) 0.2810(2) 0.066(4) Uiso 0.50 1 d PR . .
C104 C 0.4081(2) 0.1589(4) 0.2877(2) 0.043(3) Uiso 0.50 1 d PR . .
C105 C 0.3981(2) 0.0645(4) 0.2747(2) 0.064(4) Uiso 0.50 1 d PR . .
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
O1 Lu1 O2 79.62(14) . . ?
O1 Lu1 O3 95.69(13) . . ?
O2 Lu1 O3 70.71(13) . . ?
O1 Lu1 N3 162.01(14) . . ?
O2 Lu1 N3 97.67(14) . . ?
O3 Lu1 N3 66.86(13) . . ?
O1 Lu1 N1 66.77(13) . . ?
O2 Lu1 N1 135.89(14) . . ?
O3 Lu1 N1 137.73(14) . . ?
N3 Lu1 N1 122.92(14) . . ?
O1 Lu1 N2 98.49(14) . . ?
O2 Lu1 N2 64.97(13) . . ?
O3 Lu1 N2 129.72(13) . . ?
N3 Lu1 N2 96.35(14) . . ?
N1 Lu1 N2 91.82(14) . . ?
O1 Lu1 N4 127.29(13) . . ?
O2 Lu1 N4 125.79(13) . . ?
O3 Lu1 N4 134.31(13) . . ?
N3 Lu1 N4 68.65(13) . . ?
N1 Lu1 N4 64.40(14) . . ?
N2 Lu1 N4 65.01(13) . . ?
O1 Lu1 I1 95.10(10) . . ?
O2 Lu1 I1 141.23(10) . . ?
O3 Lu1 I1 71.69(9) . . ?
N3 Lu1 I1 75.76(10) . . ?
N1 Lu1 I1 72.06(10) . . ?
N2 Lu1 I1 152.75(10) . . ?
N4 Lu1 I1 87.98(9) . . ?
C7 O1 Lu1 126.4(3) . . ?
C18 O2 Lu1 124.2(3) . . ?
C29 O3 Lu1 124.9(3) . . ?
C2 N1 C6 120.1(5) . . ?
C2 N1 Lu1 120.5(3) . . ?
C6 N1 Lu1 118.0(3) . . ?
C13 N2 C17 118.4(5) . . ?
C13 N2 Lu1 122.8(3) . . ?
C17 N2 Lu1 118.1(3) . . ?
C24 N3 C28 118.5(5) . . ?
C24 N3 Lu1 120.4(3) . . ?
C28 N3 Lu1 117.4(3) . . ?
C12 N4 C1 107.3(4) . . ?
C12 N4 C23 107.8(4) . . ?
C1 N4 C23 111.1(4) . . ?
C12 N4 Lu1 111.9(3) . . ?
C1 N4 Lu1 107.5(3) . . ?
C23 N4 Lu1 111.1(3) . . ?
C7 N5 C10 127.0(5) . . ?
C7 N5 C8 118.9(5) . . ?
C10 N5 C8 113.5(5) . . ?
C18 N6 C19 126.1(5) . . ?
C18 N6 C21 117.7(5) . . ?
C19 N6 C21 115.7(5) . . ?
C29 N7 C30 125.0(5) . . ?
C29 N7 C32 117.7(5) . . ?
C30 N7 C32 115.7(5) . . ?
N4 C1 C2 109.2(4) . . ?
N1 C2 C3 121.8(5) . . ?
N1 C2 C1 116.4(5) . . ?
C3 C2 C1 121.8(5) . . ?
C2 C3 C4 118.6(5) . . ?
C5 C4 C3 118.9(5) . . ?
C6 C5 C4 119.2(5) . . ?
N1 C6 C5 121.0(5) . . ?
N1 C6 C7 111.1(4) . . ?
C5 C6 C7 127.8(5) . . ?
O1 C7 N5 120.1(5) . . ?
O1 C7 C6 115.6(5) . . ?
N5 C7 C6 124.3(5) . . ?
N5 C8 C9 112.0(5) . . ?
N5 C10 C11 112.0(6) . . ?
N4 C12 C13 110.4(4) . . ?
N2 C13 C14 122.9(5) . . ?
N2 C13 C12 114.7(5) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C15 118.7(6) . . ?
C16 C15 C14 119.2(6) . . ?
C15 C16 C17 118.3(6) . . ?
N2 C17 C16 122.4(5) . . ?
N2 C17 C18 110.9(5) . . ?
C16 C17 C18 126.2(5) . . ?
O2 C18 N6 121.7(5) . . ?
O2 C18 C17 115.5(5) . . ?
N6 C18 C17 122.7(5) . . ?
N6 C19 C20 114.9(6) . . ?
C22 C21 N6 110.5(7) . . ?
N4 C23 C24 113.3(4) . . ?
N3 C24 C25 122.4(5) . . ?
N3 C24 C23 116.2(5) . . ?
C25 C24 C23 121.4(5) . . ?
C26 C25 C24 118.8(5) . . ?
C25 C26 C27 119.7(6) . . ?
C26 C27 C28 118.9(5) . . ?
N3 C28 C27 121.8(5) . . ?
N3 C28 C29 112.3(5) . . ?
C27 C28 C29 125.3(5) . . ?
O3 C29 N7 121.2(5) . . ?
O3 C29 C28 116.2(5) . . ?
N7 C29 C28 122.4(5) . . ?
N7 C30 C31 114.6(6) . . ?
C33 C32 N7 111.8(7) . . ?
O41 Lu2 O43 77.96(14) . . ?
O41 Lu2 O42 92.79(13) . . ?
O43 Lu2 O42 69.40(14) . . ?
O41 Lu2 N42 158.63(15) . . ?
O43 Lu2 N42 101.59(15) . . ?
O42 Lu2 N42 67.62(14) . . ?
O41 Lu2 N41 66.26(13) . . ?
O43 Lu2 N41 135.07(15) . . ?
O42 Lu2 N41 135.67(14) . . ?
N42 Lu2 N41 121.66(14) . . ?
O41 Lu2 N43 101.91(14) . . ?
O43 Lu2 N43 65.38(14) . . ?
O42 Lu2 N43 127.75(14) . . ?
N42 Lu2 N43 97.11(14) . . ?
N41 Lu2 N43 95.59(14) . . ?
O41 Lu2 N44 128.03(14) . . ?
O43 Lu2 N44 128.04(14) . . ?
O42 Lu2 N44 136.08(14) . . ?
N42 Lu2 N44 69.21(14) . . ?
N41 Lu2 N44 65.42(14) . . ?
N43 Lu2 N44 65.41(14) . . ?
O41 Lu2 I2 90.53(10) . . ?
O43 Lu2 I2 139.48(10) . . ?
O42 Lu2 I2 72.58(10) . . ?
N42 Lu2 I2 75.88(11) . . ?
N41 Lu2 I2 69.23(10) . . ?
N43 Lu2 I2 154.75(10) . . ?
N44 Lu2 I2 89.59(10) . . ?
C47 O41 Lu2 125.9(3) . . ?
C58 O42 Lu2 121.8(3) . . ?
C69 O43 Lu2 126.3(4) . . ?
C42 N41 C46 119.4(5) . . ?
C42 N41 Lu2 121.7(3) . . ?
C46 N41 Lu2 118.9(3) . . ?
C57 N42 C53 118.7(5) . . ?
C57 N42 Lu2 117.3(3) . . ?
C53 N42 Lu2 120.2(3) . . ?
C64 N43 C68 119.1(5) . . ?
C64 N43 Lu2 121.6(4) . . ?
C68 N43 Lu2 117.6(4) . . ?
C63 N44 C41 107.5(4) . . ?
C63 N44 C52 108.2(4) . . ?
C41 N44 C52 111.4(4) . . ?
C63 N44 Lu2 111.7(3) . . ?
C41 N44 Lu2 108.1(3) . . ?
C52 N44 Lu2 110.0(3) . . ?
C47 N45 C48 117.3(5) . . ?
C47 N45 C50 127.0(5) . . ?
C48 N45 C50 115.6(5) . . ?
C58 N46 C61 117.7(5) . . ?
C58 N46 C59 126.4(5) . . ?
C61 N46 C59 115.5(5) . . ?
C69 N47 C70 125.3(6) . . ?
C69 N47 C72 117.3(6) . . ?
C70 N47 C72 116.4(6) . . ?
N44 C41 C42 109.1(4) . . ?
N41 C42 C43 122.5(5) . . ?
N41 C42 C41 115.4(5) . . ?
C43 C42 C41 121.9(5) . . ?
C44 C43 C42 117.7(5) . . ?
C43 C44 C45 121.2(6) . . ?
C46 C45 C44 118.3(6) . . ?
N41 C46 C45 120.8(5) . . ?
N41 C46 C47 109.8(4) . . ?
C45 C46 C47 129.4(5) . . ?
O41 C47 N45 119.9(5) . . ?
O41 C47 C46 116.0(5) . . ?
N45 C47 C46 124.0(5) . . ?
N45 C48 C49 111.3(6) . . ?
N45 C50 C51 109.5(6) . . ?
N44 C52 C53 113.1(4) . . ?
N42 C53 C54 122.2(5) . . ?
N42 C53 C52 115.2(5) . . ?
C54 C53 C52 122.4(5) . . ?
C53 C54 C55 117.9(5) . . ?
C56 C55 C54 120.0(6) . . ?
C55 C56 C57 118.2(5) . . ?
N42 C57 C56 122.9(5) . . ?
N42 C57 C58 111.2(5) . . ?
C56 C57 C58 125.5(5) . . ?
O42 C58 N46 119.7(5) . . ?
O42 C58 C57 116.3(5) . . ?
N46 C58 C57 124.0(5) . . ?
N46 C59 C60 111.8(5) . . ?
N46 C61 C62 111.9(6) . . ?
N44 C63 C64 110.0(4) . . ?
N43 C64 C65 122.7(5) . . ?
N43 C64 C63 115.1(5) . . ?
C65 C64 C63 122.2(5) . . ?
C66 C65 C64 118.0(6) . . ?
C65 C66 C67 119.9(6) . . ?
C66 C67 C68 119.0(6) . . ?
N43 C68 C67 121.4(6) . . ?
N43 C68 C69 111.5(5) . . ?
C67 C68 C69 126.9(6) . . ?
O43 C69 N47 120.4(6) . . ?
O43 C69 C68 115.4(5) . . ?
N47 C69 C68 124.2(6) . . ?
C71 C70 N47 113.6(8) . . ?
C73A C72 N47 104.7(8) . . ?
C73A C72 C73B 138.9(12) . . ?
N47 C72 C73B 109.2(9) . . ?
N81 C81 C82 173.0(18) . . ?
C91 N91 C95 120.0 . . ?
C92 C91 N91 120.0 . . ?
C91 C92 C93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 N91 120.0 . . ?
C101 N101 C105 120.0 . . ?
N101 C101 C102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 N101 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 O1 2.220(3) . ?
Lu1 O2 2.279(4) . ?
Lu1 O3 2.284(4) . ?
Lu1 N3 2.428(4) . ?
Lu1 N1 2.433(4) . ?
Lu1 N2 2.486(4) . ?
Lu1 N4 2.576(4) . ?
Lu1 I1 3.2282(5) . ?
O1 C7 1.287(6) . ?
O2 C18 1.268(7) . ?
O3 C29 1.242(6) . ?
N1 C2 1.334(7) . ?
N1 C6 1.357(6) . ?
N2 C13 1.336(7) . ?
N2 C17 1.360(7) . ?
N3 C24 1.350(6) . ?
N3 C28 1.355(7) . ?
N4 C12 1.479(6) . ?
N4 C1 1.481(7) . ?
N4 C23 1.489(7) . ?
N5 C7 1.321(7) . ?
N5 C10 1.447(7) . ?
N5 C8 1.475(7) . ?
N6 C18 1.332(7) . ?
N6 C19 1.463(7) . ?
N6 C21 1.484(8) . ?
N7 C29 1.328(7) . ?
N7 C30 1.490(7) . ?
N7 C32 1.498(8) . ?
C1 C2 1.508(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.395(8) . ?
C4 C5 1.399(8) . ?
C5 C6 1.382(7) . ?
C6 C7 1.497(7) . ?
C8 C9 1.526(9) . ?
C10 C11 1.520(10) . ?
C12 C13 1.504(7) . ?
C13 C14 1.366(7) . ?
C14 C15 1.410(8) . ?
C15 C16 1.379(9) . ?
C16 C17 1.389(8) . ?
C17 C18 1.486(8) . ?
C19 C20 1.509(9) . ?
C21 C22 1.433(11) . ?
C23 C24 1.510(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.380(8) . ?
C26 C27 1.381(8) . ?
C27 C28 1.390(7) . ?
C28 C29 1.507(8) . ?
C30 C31 1.511(9) . ?
C32 C33 1.427(11) . ?
Lu2 O41 2.212(4) . ?
Lu2 O43 2.257(4) . ?
Lu2 O42 2.262(4) . ?
Lu2 N42 2.396(4) . ?
Lu2 N41 2.439(4) . ?
Lu2 N43 2.476(4) . ?
Lu2 N44 2.567(4) . ?
Lu2 I2 3.2320(5) . ?
O41 C47 1.265(6) . ?
O42 C58 1.252(6) . ?
O43 C69 1.249(7) . ?
N41 C42 1.332(6) . ?
N41 C46 1.354(7) . ?
N42 C57 1.332(7) . ?
N42 C53 1.357(7) . ?
N43 C64 1.341(7) . ?
N43 C68 1.342(7) . ?
N44 C63 1.478(7) . ?
N44 C41 1.483(7) . ?
N44 C52 1.496(7) . ?
N45 C47 1.305(7) . ?
N45 C48 1.479(7) . ?
N45 C50 1.497(8) . ?
N46 C58 1.330(7) . ?
N46 C61 1.478(8) . ?
N46 C59 1.486(7) . ?
N47 C69 1.326(8) . ?
N47 C70 1.485(9) . ?
N47 C72 1.502(9) . ?
C41 C42 1.511(8) . ?
C42 C43 1.377(8) . ?
C43 C44 1.352(8) . ?
C44 C45 1.385(8) . ?
C45 C46 1.370(7) . ?
C46 C47 1.515(7) . ?
C48 C49 1.530(10) . ?
C50 C51 1.527(10) . ?
C52 C53 1.502(8) . ?
C53 C54 1.390(8) . ?
C54 C55 1.392(8) . ?
C55 C56 1.388(8) . ?
C56 C57 1.384(8) . ?
C57 C58 1.493(7) . ?
C59 C60 1.504(9) . ?
C61 C62 1.491(11) . ?
C63 C64 1.485(8) . ?
C64 C65 1.386(8) . ?
C65 C66 1.375(9) . ?
C66 C67 1.385(9) . ?
C67 C68 1.386(8) . ?
C68 C69 1.497(8) . ?
C70 C71 1.489(12) . ?
C72 C73A 1.46(2) . ?
C72 C73B 1.524(19) . ?
N81 C81 0.943(19) . ?
C81 C82 1.378(17) . ?
N91 C91 1.3900 . ?
N91 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
N101 C101 1.3900 . ?
N101 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
