#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:14 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007002.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_7007002
loop_
_publ_author_name
'Bag, Pradip'
'Flörke, Ulrich'
'Nag, Kamalaksha'
_publ_section_title
;
 Synthesis and structural characterization of lanthanide(III) nitrate
 complexes of a tetraiminodiphenol macrocycle in the solid state and in
 solution.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3236
_journal_page_last               3248
_journal_paper_doi               10.1039/b516306d
_journal_year                    2006
_chemical_formula_sum            'C24 H30 Lu N7 O12'
_chemical_formula_weight         783.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.750(2)
_cell_angle_beta                 105.067(2)
_cell_angle_gamma                97.636(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6659(8)
_cell_length_b                   10.0860(8)
_cell_length_c                   15.6100(13)
_cell_measurement_reflns_used    2064
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.32
_cell_volume                     1445.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14662
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         2091
_exptl_absorpt_coefficient_mu    3.490
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0512
_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)+(0.0265P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4316
_reflns_number_total             6874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516306d.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007002
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 0.81435(4) 0.79642(3) 0.25351(2) 0.04107(12) Uani 1 1 d . . .
O1 O 0.7819(5) 0.6344(4) 0.1444(3) 0.0446(12) Uani 1 1 d . A .
O2 O 0.8660(5) 0.6231(4) 0.3269(3) 0.0462(12) Uani 1 1 d . A .
N101 N 0.8351(17) 0.9960(15) 0.3945(10) 0.057(4) Uiso 0.50 1 d P A 1
O111 O 0.8380(13) 0.8729(11) 0.4098(7) 0.053(3) Uiso 0.50 1 d P A 1
O121 O 0.8237(15) 1.0793(12) 0.4528(9) 0.080(4) Uiso 0.50 1 d P A 1
N102 N 0.7519(17) 0.9853(15) 0.3775(10) 0.056(4) Uiso 0.50 1 d P A 2
O112 O 0.7594(13) 0.8648(11) 0.3916(7) 0.053(3) Uiso 0.50 1 d P A 2
O122 O 0.7190(13) 1.0647(11) 0.4297(8) 0.063(3) Uiso 0.50 1 d P A 2
O13 O 0.8101(8) 1.0201(5) 0.3126(4) 0.082(2) Uani 1 1 d . A .
N20 N 0.6917(8) 0.0565(7) -0.0301(5) 0.064(2) Uani 1 1 d . . .
O211 O 0.7202(17) 0.1038(14) 0.0510(10) 0.089(4) Uiso 0.50 1 d P B 3
O212 O 0.6346(14) 0.0831(12) 0.0331(9) 0.067(3) Uiso 0.50 1 d P B 4
O22 O 0.7537(7) -0.0420(6) -0.0345(5) 0.087(2) Uani 1 1 d . B .
O23 O 0.6539(6) 0.1165(5) -0.0970(4) 0.0696(16) Uani 1 1 d . B .
N30 N 0.4969(10) 0.6974(7) 0.2775(4) 0.070(2) Uani 1 1 d D . .
O31 O 0.5908(9) 0.6550(6) 0.2443(4) 0.077(2) Uani 1 1 d . A .
O321 O 0.5346(17) 0.8292(12) 0.2945(9) 0.084(4) Uiso 0.50 1 d PD A 5
O331 O 0.3946(14) 0.6455(16) 0.2951(10) 0.080(5) Uiso 0.50 1 d PD A 5
O322 O 0.4538(19) 0.8032(15) 0.2804(11) 0.107(6) Uiso 0.50 1 d PD A 6
O332 O 0.4250(16) 0.5929(14) 0.2968(10) 0.084(5) Uiso 0.50 1 d PD A 6
N1 N 0.9538(7) 0.8913(5) 0.1594(4) 0.0481(16) Uani 1 1 d . A .
N2 N 1.0755(8) 0.8550(6) 0.3430(4) 0.0553(18) Uani 1 1 d . A .
N3 N 0.6917(7) 0.3960(6) 0.3171(4) 0.0453(15) Uani 1 1 d . A .
H3C H 0.6961 0.4808 0.3069 0.054 Uiso 1 1 calc R . .
N4 N 0.5958(6) 0.4078(6) 0.1029(4) 0.0456(15) Uani 1 1 d . A .
H4B H 0.6353 0.4774 0.1439 0.055 Uiso 1 1 calc R . .
C1 C 1.0326(9) 1.0314(7) 0.1885(5) 0.060(2) Uani 1 1 d . . .
H1A H 0.9686 1.0878 0.2095 0.072 Uiso 1 1 calc R A .
H1B H 1.0578 1.0695 0.1371 0.072 Uiso 1 1 calc R . .
C2 C 1.1697(10) 1.0350(8) 0.2631(5) 0.068(3) Uani 1 1 d . A .
H2A H 1.2256 1.1274 0.2745 0.082 Uiso 1 1 calc R . .
H2B H 1.2298 0.9738 0.2425 0.082 Uiso 1 1 calc R . .
C3 C 1.1462(10) 0.9954(7) 0.3503(5) 0.072(3) Uani 1 1 d . . .
H3A H 1.2412 1.0084 0.3960 0.087 Uiso 1 1 calc R A .
H3B H 1.0857 1.0559 0.3711 0.087 Uiso 1 1 calc R . .
C4 C 1.1586(9) 0.7771(7) 0.3823(4) 0.049(2) Uani 1 1 d . . .
H4A H 1.2576 0.8157 0.4074 0.059 Uiso 1 1 calc R A .
C5 C 1.1199(8) 0.6369(7) 0.3931(4) 0.0410(18) Uani 1 1 d . A .
C6 C 1.2289(8) 0.5695(7) 0.4336(4) 0.0443(18) Uani 1 1 d . . .
H6A H 1.3254 0.6171 0.4528 0.053 Uiso 1 1 calc R A .
C7 C 1.2048(8) 0.4354(7) 0.4480(4) 0.0401(17) Uani 1 1 d . A .
C8 C 1.0673(8) 0.3710(7) 0.4246(4) 0.0401(17) Uani 1 1 d . . .
H8A H 1.0490 0.2803 0.4364 0.048 Uiso 1 1 calc R A .
C9 C 0.9506(8) 0.4322(6) 0.3836(4) 0.0335(16) Uani 1 1 d . A .
C10 C 0.9761(8) 0.5665(7) 0.3667(4) 0.0386(17) Uani 1 1 d . . .
C11 C 0.8103(8) 0.3560(7) 0.3570(4) 0.0423(18) Uani 1 1 d . . .
H11A H 0.8021 0.2653 0.3699 0.051 Uiso 1 1 calc R A .
C12 C 1.3322(8) 0.3681(7) 0.4908(5) 0.056(2) Uani 1 1 d . . .
H12A H 1.2964 0.2823 0.5089 0.084 Uiso 1 1 calc R A .
H12B H 1.3949 0.4270 0.5434 0.084 Uiso 1 1 calc R . .
H12C H 1.3877 0.3514 0.4477 0.084 Uiso 1 1 calc R . .
C13 C 0.5519(8) 0.3100(7) 0.2882(4) 0.0497(19) Uani 1 1 d . . .
H13A H 0.4748 0.3658 0.2875 0.060 Uiso 1 1 calc R A .
H13B H 0.5464 0.2447 0.3316 0.060 Uiso 1 1 calc R . .
C14 C 0.5241(9) 0.2326(7) 0.1947(5) 0.057(2) Uani 1 1 d . A .
H14A H 0.6136 0.1971 0.1914 0.068 Uiso 1 1 calc R . .
H14B H 0.4470 0.1542 0.1878 0.068 Uiso 1 1 calc R . .
C15 C 0.4804(9) 0.3112(8) 0.1174(5) 0.057(2) Uani 1 1 d . . .
H15A H 0.4391 0.2467 0.0624 0.068 Uiso 1 1 calc R A .
H15B H 0.4023 0.3604 0.1266 0.068 Uiso 1 1 calc R . .
C16 C 0.6428(8) 0.3962(7) 0.0327(5) 0.0481(19) Uani 1 1 d . . .
H16A H 0.6043 0.3166 -0.0081 0.058 Uiso 1 1 calc R A .
C17 C 0.7468(8) 0.4915(7) 0.0109(4) 0.0387(16) Uani 1 1 d . A .
C18 C 0.7828(8) 0.4649(7) -0.0702(4) 0.0447(18) Uani 1 1 d . . .
H18A H 0.7402 0.3820 -0.1069 0.054 Uiso 1 1 calc R A .
C19 C 0.8757(8) 0.5532(7) -0.0977(4) 0.0372(16) Uani 1 1 d . A .
C20 C 0.9323(8) 0.6722(7) -0.0434(4) 0.0447(18) Uani 1 1 d . . .
H20A H 0.9954 0.7362 -0.0627 0.054 Uiso 1 1 calc R A .
C21 C 0.9040(8) 0.7062(7) 0.0383(4) 0.0403(17) Uani 1 1 d . A .
C22 C 0.8092(8) 0.6132(7) 0.0680(5) 0.0432(18) Uani 1 1 d . . .
C23 C 0.9698(8) 0.8380(7) 0.0852(5) 0.0464(18) Uani 1 1 d . . .
H23A H 1.0317 0.8915 0.0586 0.056 Uiso 1 1 calc R A .
C24 C 0.9088(8) 0.5250(7) -0.1858(4) 0.053(2) Uani 1 1 d . . .
H24A H 0.8937 0.4274 -0.2030 0.079 Uiso 1 1 calc R A .
H24B H 1.0100 0.5629 -0.1801 0.079 Uiso 1 1 calc R . .
H24C H 0.8443 0.5663 -0.2316 0.079 Uiso 1 1 calc R . .
O100 O 0.6535(6) 0.8829(5) 0.1437(3) 0.0571(14) Uani 1 1 d . A .
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'
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 77.97(16) . . ?
O1 Lu1 O100 81.57(17) . . ?
O2 Lu1 O100 147.98(18) . . ?
O1 Lu1 O13 153.61(17) . . ?
O2 Lu1 O13 128.34(17) . . ?
O100 Lu1 O13 73.80(19) . . ?
O1 Lu1 O31 72.9(2) . . ?
O2 Lu1 O31 72.2(2) . . ?
O100 Lu1 O31 78.5(2) . . ?
O13 Lu1 O31 110.3(2) . . ?
O1 Lu1 N1 76.15(18) . . ?
O2 Lu1 N1 123.57(19) . . ?
O100 Lu1 N1 73.87(19) . . ?
O13 Lu1 N1 87.88(19) . . ?
O31 Lu1 N1 140.9(2) . . ?
O1 Lu1 O112 146.0(3) . . ?
O2 Lu1 O112 79.7(3) . . ?
O100 Lu1 O112 105.4(3) . . ?
O13 Lu1 O112 53.4(3) . . ?
O31 Lu1 O112 76.0(3) . . ?
N1 Lu1 O112 137.9(3) . . ?
O1 Lu1 O111 150.9(3) . . ?
O2 Lu1 O111 74.3(3) . . ?
O100 Lu1 O111 118.7(3) . . ?
O13 Lu1 O111 54.4(3) . . ?
O31 Lu1 O111 90.1(3) . . ?
N1 Lu1 O111 127.4(3) . . ?
O112 Lu1 O111 17.3(3) . . ?
O1 Lu1 N2 111.99(18) . . ?
O2 Lu1 N2 73.37(18) . . ?
O100 Lu1 N2 137.84(18) . . ?
O13 Lu1 N2 81.6(2) . . ?
O31 Lu1 N2 143.1(2) . . ?
N1 Lu1 N2 71.46(19) . . ?
O112 Lu1 N2 85.5(3) . . ?
O111 Lu1 N2 68.2(3) . . ?
O1 Lu1 N101 175.7(3) . . ?
O2 Lu1 N101 101.2(3) . . ?
O100 Lu1 N101 97.4(3) . . ?
O13 Lu1 N101 27.2(3) . . ?
O31 Lu1 N101 102.8(3) . . ?
N1 Lu1 N101 107.6(3) . . ?
O112 Lu1 N101 30.3(4) . . ?
O111 Lu1 N101 27.3(3) . . ?
N2 Lu1 N101 71.6(3) . . ?
O1 Lu1 N102 160.4(3) . . ?
O2 Lu1 N102 105.3(3) . . ?
O100 Lu1 N102 86.6(3) . . ?
O13 Lu1 N102 27.8(3) . . ?
O31 Lu1 N102 89.5(4) . . ?
N1 Lu1 N102 115.4(3) . . ?
O112 Lu1 N102 26.2(3) . . ?
O111 Lu1 N102 32.8(4) . . ?
N2 Lu1 N102 87.2(3) . . ?
N101 Lu1 N102 15.6(3) . . ?
C22 O1 Lu1 140.1(4) . . ?
C10 O2 Lu1 141.7(4) . . ?
O121 N101 O111 119.5(14) . . ?
O121 N101 O13 121.0(14) . . ?
O111 N101 O13 117.5(12) . . ?
O121 N101 Lu1 171.2(13) . . ?
O111 N101 Lu1 60.3(7) . . ?
O13 N101 Lu1 57.4(6) . . ?
N101 O111 Lu1 92.4(9) . . ?
O122 N102 O112 121.5(14) . . ?
O122 N102 O13 124.7(13) . . ?
O112 N102 O13 112.5(12) . . ?
O122 N102 Lu1 177.4(13) . . ?
O112 N102 Lu1 58.0(8) . . ?
O13 N102 Lu1 56.4(6) . . ?
N102 O112 Lu1 95.7(9) . . ?
N101 O13 N102 34.1(8) . . ?
N101 O13 Lu1 95.3(7) . . ?
N102 O13 Lu1 95.7(7) . . ?
O22 N20 O23 120.1(7) . . ?
O22 N20 O211 108.1(10) . . ?
O23 N20 O211 127.6(9) . . ?
O22 N20 O212 122.3(9) . . ?
O23 N20 O212 115.8(9) . . ?
O211 N20 O212 36.5(8) . . ?
O331 N30 O322 90.2(14) . . ?
O331 N30 O31 134.0(11) . . ?
O322 N30 O31 133.1(12) . . ?
O331 N30 O332 29.7(10) . . ?
O322 N30 O332 119.7(15) . . ?
O31 N30 O332 106.0(10) . . ?
O331 N30 O321 119.8(13) . . ?
O322 N30 O321 34.7(9) . . ?
O31 N30 O321 106.2(10) . . ?
O332 N30 O321 145.4(12) . . ?
N30 O31 Lu1 121.0(5) . . ?
C23 N1 C1 113.9(6) . . ?
C23 N1 Lu1 129.1(5) . . ?
C1 N1 Lu1 117.0(4) . . ?
C4 N2 C3 114.2(7) . . ?
C4 N2 Lu1 128.3(5) . . ?
C3 N2 Lu1 117.5(5) . . ?
C11 N3 C13 123.9(6) . . ?
C16 N4 C15 123.1(6) . . ?
N1 C1 C2 111.2(6) . . ?
C1 C2 C3 115.1(8) . . ?
N2 C3 C2 113.2(6) . . ?
N2 C4 C5 127.8(7) . . ?
C6 C5 C10 118.0(6) . . ?
C6 C5 C4 118.1(7) . . ?
C10 C5 C4 123.8(7) . . ?
C5 C6 C7 123.2(7) . . ?
C8 C7 C6 118.0(7) . . ?
C8 C7 C12 122.4(6) . . ?
C6 C7 C12 119.6(7) . . ?
C7 C8 C9 122.3(6) . . ?
C8 C9 C10 119.3(6) . . ?
C8 C9 C11 119.0(6) . . ?
C10 C9 C11 121.6(7) . . ?
O2 C10 C9 119.1(6) . . ?
O2 C10 C5 121.8(6) . . ?
C9 C10 C5 119.0(7) . . ?
N3 C11 C9 127.0(7) . . ?
N3 C13 C14 112.5(6) . . ?
C15 C14 C13 116.1(6) . . ?
N4 C15 C14 115.8(6) . . ?
N4 C16 C17 126.1(7) . . ?
C18 C17 C22 120.6(7) . . ?
C18 C17 C16 118.8(6) . . ?
C22 C17 C16 120.6(6) . . ?
C19 C18 C17 122.4(7) . . ?
C18 C19 C20 116.7(6) . . ?
C18 C19 C24 121.6(6) . . ?
C20 C19 C24 121.6(6) . . ?
C19 C20 C21 124.7(7) . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 C23 117.1(7) . . ?
C22 C21 C23 124.1(6) . . ?
O1 C22 C21 122.7(6) . . ?
O1 C22 C17 120.5(7) . . ?
C21 C22 C17 116.8(6) . . ?
N1 C23 C21 127.2(7) . . ?
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 2.191(4) . ?
Lu1 O2 2.210(4) . ?
Lu1 O100 2.311(5) . ?
Lu1 O13 2.375(5) . ?
Lu1 O31 2.389(7) . ?
Lu1 N1 2.411(6) . ?
Lu1 O112 2.418(10) . ?
Lu1 O111 2.439(10) . ?
Lu1 N2 2.511(7) . ?
Lu1 N101 2.805(14) . ?
Lu1 N102 2.836(15) . ?
O1 C22 1.293(7) . ?
O2 C10 1.312(8) . ?
N101 O121 1.223(16) . ?
N101 O111 1.286(15) . ?
N101 O13 1.289(15) . ?
N102 O122 1.225(15) . ?
N102 O112 1.260(15) . ?
N102 O13 1.331(15) . ?
N20 O22 1.232(8) . ?
N20 O23 1.247(8) . ?
N20 O211 1.261(15) . ?
N20 O212 1.277(13) . ?
N30 O331 1.163(11) . ?
N30 O322 1.198(12) . ?
N30 O31 1.260(10) . ?
N30 O332 1.285(12) . ?
N30 O321 1.316(11) . ?
N1 C23 1.290(8) . ?
N1 C1 1.487(8) . ?
N2 C4 1.277(9) . ?
N2 C3 1.470(8) . ?
N3 C11 1.287(8) . ?
N3 C13 1.446(8) . ?
N4 C16 1.294(8) . ?
N4 C15 1.457(9) . ?
C1 C2 1.513(11) . ?
C2 C3 1.515(10) . ?
C4 C5 1.450(9) . ?
C5 C6 1.373(9) . ?
C5 C10 1.413(9) . ?
C6 C7 1.388(9) . ?
C7 C8 1.342(9) . ?
C7 C12 1.514(10) . ?
C8 C9 1.392(9) . ?
C9 C10 1.403(8) . ?
C9 C11 1.407(9) . ?
C13 C14 1.537(9) . ?
C14 C15 1.498(9) . ?
C16 C17 1.423(9) . ?
C17 C18 1.413(9) . ?
C17 C22 1.417(9) . ?
C18 C19 1.354(9) . ?
C19 C20 1.368(9) . ?
C19 C24 1.504(8) . ?
C20 C21 1.397(9) . ?
C21 C22 1.415(9) . ?
C21 C23 1.442(9) . ?
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
O2 Lu1 O1 C22 -137.4(7) . . . . ?
O100 Lu1 O1 C22 67.4(7) . . . . ?
O13 Lu1 O1 C22 46.4(9) . . . . ?
O31 Lu1 O1 C22 147.9(7) . . . . ?
N1 Lu1 O1 C22 -7.9(7) . . . . ?
O112 Lu1 O1 C22 172.5(8) . . . . ?
O111 Lu1 O1 C22 -155.5(8) . . . . ?
N2 Lu1 O1 C22 -71.0(7) . . . . ?
N101 Lu1 O1 C22 143(4) . . . . ?
N102 Lu1 O1 C22 120.7(11) . . . . ?
O1 Lu1 O2 C10 96.5(6) . . . . ?
O100 Lu1 O2 C10 147.9(6) . . . . ?
O13 Lu1 O2 C10 -85.7(7) . . . . ?
O31 Lu1 O2 C10 172.2(7) . . . . ?
N1 Lu1 O2 C10 32.3(7) . . . . ?
O112 Lu1 O2 C10 -109.4(7) . . . . ?
O111 Lu1 O2 C10 -92.6(7) . . . . ?
N2 Lu1 O2 C10 -21.1(6) . . . . ?
N101 Lu1 O2 C10 -87.9(7) . . . . ?
N102 Lu1 O2 C10 -103.4(7) . . . . ?
O1 Lu1 N101 O121 -23(11) . . . . ?
O2 Lu1 N101 O121 -101(8) . . . . ?
O100 Lu1 N101 O121 53(8) . . . . ?
O13 Lu1 N101 O121 83(8) . . . . ?
O31 Lu1 N101 O121 -27(8) . . . . ?
N1 Lu1 N101 O121 128(8) . . . . ?
O112 Lu1 N101 O121 -55(7) . . . . ?
O111 Lu1 N101 O121 -91(8) . . . . ?
N2 Lu1 N101 O121 -169(8) . . . . ?
N102 Lu1 N101 O121 6(6) . . . . ?
O1 Lu1 N101 O111 69(5) . . . . ?
O2 Lu1 N101 O111 -9.9(10) . . . . ?
O100 Lu1 N101 O111 143.9(9) . . . . ?
O13 Lu1 N101 O111 173.9(15) . . . . ?
O31 Lu1 N101 O111 64.1(10) . . . . ?
N1 Lu1 N101 O111 -140.8(9) . . . . ?
O112 Lu1 N101 O111 35.8(7) . . . . ?
N2 Lu1 N101 O111 -78.0(9) . . . . ?
N102 Lu1 N101 O111 97(2) . . . . ?
O1 Lu1 N101 O13 -105(4) . . . . ?
O2 Lu1 N101 O13 176.2(7) . . . . ?
O100 Lu1 N101 O13 -30.0(8) . . . . ?
O31 Lu1 N101 O13 -109.8(8) . . . . ?
N1 Lu1 N101 O13 45.3(8) . . . . ?
O112 Lu1 N101 O13 -138.1(14) . . . . ?
O111 Lu1 N101 O13 -173.9(15) . . . . ?
N2 Lu1 N101 O13 108.1(8) . . . . ?
N102 Lu1 N101 O13 -76.9(18) . . . . ?
O121 N101 O111 Lu1 169.8(15) . . . . ?
O13 N101 O111 Lu1 5.8(14) . . . . ?
O1 Lu1 O111 N101 -171.7(8) . . . . ?
O2 Lu1 O111 N101 169.9(10) . . . . ?
O100 Lu1 O111 N101 -41.8(10) . . . . ?
O13 Lu1 O111 N101 -3.4(9) . . . . ?
O31 Lu1 O111 N101 -118.7(9) . . . . ?
N1 Lu1 O111 N101 49.4(10) . . . . ?
O112 Lu1 O111 N101 -83.8(16) . . . . ?
N2 Lu1 O111 N101 91.9(9) . . . . ?
N102 Lu1 O111 N101 -29.6(8) . . . . ?
O1 Lu1 N102 O122 3(25) . . . . ?
O2 Lu1 N102 O122 -94(25) . . . . ?
O100 Lu1 N102 O122 56(25) . . . . ?
O13 Lu1 N102 O122 116(25) . . . . ?
O31 Lu1 N102 O122 -23(25) . . . . ?
N1 Lu1 N102 O122 126(25) . . . . ?
O112 Lu1 N102 O122 -81(25) . . . . ?
O111 Lu1 N102 O122 -114(25) . . . . ?
N2 Lu1 N102 O122 -166(25) . . . . ?
N101 Lu1 N102 O122 -171(26) . . . . ?
O1 Lu1 N102 O112 83.7(13) . . . . ?
O2 Lu1 N102 O112 -13.5(10) . . . . ?
O100 Lu1 N102 O112 136.3(10) . . . . ?
O13 Lu1 N102 O112 -162.7(15) . . . . ?
O31 Lu1 N102 O112 57.9(10) . . . . ?
N1 Lu1 N102 O112 -153.3(9) . . . . ?
O111 Lu1 N102 O112 -33.0(8) . . . . ?
N2 Lu1 N102 O112 -85.4(10) . . . . ?
N101 Lu1 N102 O112 -90.1(19) . . . . ?
O1 Lu1 N102 O13 -113.6(9) . . . . ?
O2 Lu1 N102 O13 149.2(7) . . . . ?
O100 Lu1 N102 O13 -61.0(7) . . . . ?
O31 Lu1 N102 O13 -139.4(8) . . . . ?
N1 Lu1 N102 O13 9.4(9) . . . . ?
O112 Lu1 N102 O13 162.7(15) . . . . ?
O111 Lu1 N102 O13 129.7(13) . . . . ?
N2 Lu1 N102 O13 77.3(7) . . . . ?
N101 Lu1 N102 O13 72.6(18) . . . . ?
O122 N102 O112 Lu1 177.0(15) . . . . ?
O13 N102 O112 Lu1 -15.5(13) . . . . ?
O1 Lu1 O112 N102 -143.5(8) . . . . ?
O2 Lu1 O112 N102 166.8(10) . . . . ?
O100 Lu1 O112 N102 -45.7(10) . . . . ?
O13 Lu1 O112 N102 9.9(9) . . . . ?
O31 Lu1 O112 N102 -119.2(10) . . . . ?
N1 Lu1 O112 N102 37.2(12) . . . . ?
O111 Lu1 O112 N102 96.8(17) . . . . ?
N2 Lu1 O112 N102 92.9(10) . . . . ?
N101 Lu1 O112 N102 32.3(8) . . . . ?
O121 N101 O13 N102 -77(2) . . . . ?
O111 N101 O13 N102 86(2) . . . . ?
Lu1 N101 O13 N102 92.4(18) . . . . ?
O121 N101 O13 Lu1 -169.8(15) . . . . ?
O111 N101 O13 Lu1 -6.0(15) . . . . ?
O122 N102 O13 N101 92(2) . . . . ?
O112 N102 O13 N101 -75(2) . . . . ?
Lu1 N102 O13 N101 -91.0(18) . . . . ?
O122 N102 O13 Lu1 -177.2(15) . . . . ?
O112 N102 O13 Lu1 15.8(14) . . . . ?
O1 Lu1 O13 N101 170.6(8) . . . . ?
O2 Lu1 O13 N101 -4.8(9) . . . . ?
O100 Lu1 O13 N101 148.9(8) . . . . ?
O31 Lu1 O13 N101 78.1(8) . . . . ?
N1 Lu1 O13 N101 -137.3(8) . . . . ?
O112 Lu1 O13 N101 24.8(8) . . . . ?
O111 Lu1 O13 N101 3.4(9) . . . . ?
N2 Lu1 O13 N101 -65.7(8) . . . . ?
N102 Lu1 O13 N101 34.2(8) . . . . ?
O1 Lu1 O13 N102 136.3(7) . . . . ?
O2 Lu1 O13 N102 -39.0(9) . . . . ?
O100 Lu1 O13 N102 114.7(8) . . . . ?
O31 Lu1 O13 N102 43.9(8) . . . . ?
N1 Lu1 O13 N102 -171.5(8) . . . . ?
O112 Lu1 O13 N102 -9.4(8) . . . . ?
O111 Lu1 O13 N102 -30.8(8) . . . . ?
N2 Lu1 O13 N102 -100.0(8) . . . . ?
N101 Lu1 O13 N102 -34.2(8) . . . . ?
O331 N30 O31 Lu1 -164.8(13) . . . . ?
O322 N30 O31 Lu1 39.7(17) . . . . ?
O332 N30 O31 Lu1 -153.1(8) . . . . ?
O321 N30 O31 Lu1 13.9(10) . . . . ?
O1 Lu1 O31 N30 -160.0(6) . . . . ?
O2 Lu1 O31 N30 117.5(6) . . . . ?
O100 Lu1 O31 N30 -75.4(6) . . . . ?
O13 Lu1 O31 N30 -7.6(6) . . . . ?
N1 Lu1 O31 N30 -120.8(6) . . . . ?
O112 Lu1 O31 N30 33.9(6) . . . . ?
O111 Lu1 O31 N30 44.0(6) . . . . ?
N2 Lu1 O31 N30 96.0(6) . . . . ?
N101 Lu1 O31 N30 19.7(7) . . . . ?
N102 Lu1 O31 N30 11.3(6) . . . . ?
O1 Lu1 N1 C23 1.0(6) . . . . ?
O2 Lu1 N1 C23 66.1(7) . . . . ?
O100 Lu1 N1 C23 -84.0(6) . . . . ?
O13 Lu1 N1 C23 -157.8(6) . . . . ?
O31 Lu1 N1 C23 -37.4(8) . . . . ?
O112 Lu1 N1 C23 -179.3(7) . . . . ?
O111 Lu1 N1 C23 161.8(6) . . . . ?
N2 Lu1 N1 C23 120.3(6) . . . . ?
N101 Lu1 N1 C23 -176.8(7) . . . . ?
N102 Lu1 N1 C23 -162.1(7) . . . . ?
O1 Lu1 N1 C1 -179.6(5) . . . . ?
O2 Lu1 N1 C1 -114.5(5) . . . . ?
O100 Lu1 N1 C1 95.3(5) . . . . ?
O13 Lu1 N1 C1 21.5(5) . . . . ?
O31 Lu1 N1 C1 141.9(5) . . . . ?
O112 Lu1 N1 C1 0.0(7) . . . . ?
O111 Lu1 N1 C1 -18.8(7) . . . . ?
N2 Lu1 N1 C1 -60.3(5) . . . . ?
N101 Lu1 N1 C1 2.5(6) . . . . ?
N102 Lu1 N1 C1 17.2(6) . . . . ?
O1 Lu1 N2 C4 -55.4(6) . . . . ?
O2 Lu1 N2 C4 13.8(6) . . . . ?
O100 Lu1 N2 C4 -157.5(5) . . . . ?
O13 Lu1 N2 C4 148.1(6) . . . . ?
O31 Lu1 N2 C4 35.2(8) . . . . ?
N1 Lu1 N2 C4 -121.3(6) . . . . ?
O112 Lu1 N2 C4 94.5(6) . . . . ?
O111 Lu1 N2 C4 93.2(6) . . . . ?
N101 Lu1 N2 C4 122.0(7) . . . . ?
N102 Lu1 N2 C4 120.7(7) . . . . ?
O1 Lu1 N2 C3 122.8(5) . . . . ?
O2 Lu1 N2 C3 -168.0(5) . . . . ?
O100 Lu1 N2 C3 20.6(6) . . . . ?
O13 Lu1 N2 C3 -33.7(5) . . . . ?
O31 Lu1 N2 C3 -146.6(5) . . . . ?
N1 Lu1 N2 C3 56.8(5) . . . . ?
O112 Lu1 N2 C3 -87.4(6) . . . . ?
O111 Lu1 N2 C3 -88.6(6) . . . . ?
N101 Lu1 N2 C3 -59.8(6) . . . . ?
N102 Lu1 N2 C3 -61.1(6) . . . . ?
C23 N1 C1 C2 -103.0(8) . . . . ?
Lu1 N1 C1 C2 77.6(7) . . . . ?
N1 C1 C2 C3 -66.2(9) . . . . ?
C4 N2 C3 C2 109.2(8) . . . . ?
Lu1 N2 C3 C2 -69.2(9) . . . . ?
C1 C2 C3 N2 63.4(10) . . . . ?
C3 N2 C4 C5 175.0(6) . . . . ?
Lu1 N2 C4 C5 -6.8(10) . . . . ?
N2 C4 C5 C6 176.4(7) . . . . ?
N2 C4 C5 C10 -5.5(11) . . . . ?
C10 C5 C6 C7 1.5(9) . . . . ?
C4 C5 C6 C7 179.7(6) . . . . ?
C5 C6 C7 C8 -3.2(9) . . . . ?
C5 C6 C7 C12 178.2(6) . . . . ?
C6 C7 C8 C9 2.7(9) . . . . ?
C12 C7 C8 C9 -178.7(6) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C7 C8 C9 C11 176.9(6) . . . . ?
Lu1 O2 C10 C9 -162.3(4) . . . . ?
Lu1 O2 C10 C5 17.7(10) . . . . ?
C8 C9 C10 O2 179.0(5) . . . . ?
C11 C9 C10 O2 1.5(9) . . . . ?
C8 C9 C10 C5 -1.0(8) . . . . ?
C11 C9 C10 C5 -178.5(6) . . . . ?
C6 C5 C10 O2 -179.4(6) . . . . ?
C4 C5 C10 O2 2.5(9) . . . . ?
C6 C5 C10 C9 0.5(9) . . . . ?
C4 C5 C10 C9 -177.5(6) . . . . ?
C13 N3 C11 C9 177.1(6) . . . . ?
C8 C9 C11 N3 -178.7(6) . . . . ?
C10 C9 C11 N3 -1.1(10) . . . . ?
C11 N3 C13 C14 -86.4(8) . . . . ?
N3 C13 C14 C15 -78.0(9) . . . . ?
C16 N4 C15 C14 114.4(8) . . . . ?
C13 C14 C15 N4 74.1(9) . . . . ?
C15 N4 C16 C17 174.9(7) . . . . ?
N4 C16 C17 C18 -178.0(7) . . . . ?
N4 C16 C17 C22 -0.3(11) . . . . ?
C22 C17 C18 C19 -0.7(10) . . . . ?
C16 C17 C18 C19 177.0(6) . . . . ?
C17 C18 C19 C20 -1.1(10) . . . . ?
C17 C18 C19 C24 -177.9(6) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C24 C19 C20 C21 178.7(6) . . . . ?
C19 C20 C21 C22 -0.7(10) . . . . ?
C19 C20 C21 C23 -178.2(6) . . . . ?
Lu1 O1 C22 C21 11.4(11) . . . . ?
Lu1 O1 C22 C17 -170.4(5) . . . . ?
C20 C21 C22 O1 177.1(6) . . . . ?
C23 C21 C22 O1 -5.7(11) . . . . ?
C20 C21 C22 C17 -1.2(9) . . . . ?
C23 C21 C22 C17 176.1(6) . . . . ?
C18 C17 C22 O1 -176.4(6) . . . . ?
C16 C17 C22 O1 5.9(10) . . . . ?
C18 C17 C22 C21 1.8(10) . . . . ?
C16 C17 C22 C21 -175.8(6) . . . . ?
C1 N1 C23 C21 -177.9(7) . . . . ?
Lu1 N1 C23 C21 1.5(11) . . . . ?
C20 C21 C23 N1 177.2(7) . . . . ?
C22 C21 C23 N1 0.0(12) . . . . ?
