#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208932.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_7208932
loop_
_publ_author_name
'Qin, Xiao'
'Ni, Xin-Long'
'Hu, Jing-Xu'
'Chen, Kai'
'Zhang, Yun-Qian'
'Redshaw, Carl'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Macrocycle-based metal ion complexation: a study of the lanthanide
 contraction effect towards hexacyclohexanocucurbit[6]uil
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c2ce26225h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C60 H136 Cl2 Lu2 N28 O56'
_chemical_formula_weight         2566.81
_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                 111.594(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7064(13)
_cell_length_b                   26.467(2)
_cell_length_c                   21.9800(16)
_cell_measurement_temperature    223(2)
_cell_volume                     9577.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42116
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_T_max  0.6061
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5264
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.472
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+4.4089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                7527
_reflns_number_total             9283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26225h.txt
_cod_data_source_block           a5
_cod_original_cell_volume        9577.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208932
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
Cl1 Cl 0.1003(2) -0.09488(16) 0.12135(18) 0.2193(17) Uani 1 1 d .
O1W O 0.44855(13) -0.13465(8) 0.30327(10) 0.0325(6) Uani 1 1 d .
O2W O 0.46799(14) -0.04000(10) 0.35332(11) 0.0394(7) Uani 1 1 d .
O3W O 0.40596(13) -0.00129(9) 0.22691(10) 0.0318(6) Uani 1 1 d .
O4W O 0.24303(14) -0.04443(10) 0.18039(12) 0.0405(7) Uani 1 1 d .
O5W O 0.27069(15) -0.13767(10) 0.23112(11) 0.0438(7) Uani 1 1 d .
O6W O 0.38470(13) -0.09873(9) 0.17838(10) 0.0345(6) Uani 1 1 d .
Lu1 Lu 0.355192(7) -0.067992(5) 0.266853(5) 0.02130(4) Uani 1 1 d .
C1 C 0.29543(17) -0.10074(11) 0.39561(13) 0.0221(7) Uani 1 1 d .
C2 C 0.27182(16) -0.12486(11) 0.48995(13) 0.0221(7) Uani 1 1 d .
C3 C 0.21134(17) -0.08141(12) 0.45310(14) 0.0233(7) Uani 1 1 d .
C4 C 0.29920(19) -0.05177(13) 0.55530(14) 0.0288(8) Uani 1 1 d .
C5 C 0.18861(17) -0.03852(12) 0.34280(14) 0.0251(8) Uani 1 1 d .
H5A H 0.1311 -0.0384 0.3372 0.030 Uiso 1 1 calc R
H5B H 0.1923 -0.0510 0.3020 0.030 Uiso 1 1 calc R
C6 C 0.1940(2) 0.00811(13) 0.49271(15) 0.0325(8) Uani 1 1 d .
H6A H 0.2020 0.0211 0.5364 0.039 Uiso 1 1 calc R
H6B H 0.1357 0.0024 0.4698 0.039 Uiso 1 1 calc R
C7 C 0.27507(17) 0.02969(11) 0.33074(13) 0.0210(7) Uani 1 1 d .
C8 C 0.18956(17) 0.05193(12) 0.38643(14) 0.0243(7) Uani 1 1 d .
C9 C 0.23586(16) 0.10039(11) 0.37695(14) 0.0222(7) Uani 1 1 d .
C10 C 0.27051(18) 0.08520(13) 0.48873(15) 0.0299(8) Uani 1 1 d .
C11 C 0.33174(17) 0.10969(12) 0.31192(14) 0.0246(7) Uani 1 1 d .
H11A H 0.3383 0.0897 0.2767 0.030 Uiso 1 1 calc R
H11B H 0.2991 0.1394 0.2919 0.030 Uiso 1 1 calc R
C12 C 0.32871(18) 0.16189(13) 0.46153(16) 0.0346(9) Uani 1 1 d .
H12A H 0.3351 0.1705 0.5065 0.041 Uiso 1 1 calc R
H12B H 0.2981 0.1893 0.4331 0.041 Uiso 1 1 calc R
C13 C 0.48070(17) 0.10732(11) 0.35142(13) 0.0226(7) Uani 1 1 d .
C14 C 0.42524(17) 0.17010(11) 0.39885(14) 0.0233(7) Uani 1 1 d .
C15 C 0.52099(16) 0.17509(11) 0.42554(13) 0.0208(7) Uani 1 1 d .
C16 C 0.54772(19) 0.22738(12) 0.41288(15) 0.0295(8) Uani 1 1 d .
H16A H 0.6071 0.2281 0.4271 0.035 Uiso 1 1 calc R
H16B H 0.5317 0.2523 0.4389 0.035 Uiso 1 1 calc R
C16' C 0.47675(18) 0.15611(13) 0.51229(14) 0.0293(8) Uani 1 1 d .
C17 C 0.62572(17) 0.12754(12) 0.39128(13) 0.0238(7) Uani 1 1 d .
H17A H 0.6220 0.1086 0.3520 0.029 Uiso 1 1 calc R
H17B H 0.6493 0.1606 0.3888 0.029 Uiso 1 1 calc R
C18 C 0.62269(17) 0.17189(12) 0.54458(14) 0.0240(7) Uani 1 1 d .
H18A H 0.6449 0.2031 0.5340 0.029 Uiso 1 1 calc R
H18B H 0.6167 0.1770 0.5867 0.029 Uiso 1 1 calc R
C19 C 0.22735(18) -0.17219(12) 0.49697(14) 0.0263(8) Uani 1 1 d .
H19A H 0.2667 -0.1970 0.5238 0.032 Uiso 1 1 calc R
H19B H 0.1991 -0.1871 0.4537 0.032 Uiso 1 1 calc R
C20 C 0.16567(18) -0.15997(13) 0.52880(15) 0.0321(8) Uani 1 1 d .
H20A H 0.1349 -0.1906 0.5295 0.039 Uiso 1 1 calc R
H20B H 0.1949 -0.1495 0.5742 0.039 Uiso 1 1 calc R
C21 C 0.1064(2) -0.11821(16) 0.49305(19) 0.0478(10) Uani 1 1 d .
H21A H 0.1097 -0.0908 0.5239 0.057 Uiso 1 1 calc R
H21B H 0.0510 -0.1317 0.4777 0.057 Uiso 1 1 calc R
C22 C 0.12311(18) -0.09672(14) 0.43469(17) 0.0349(9) Uani 1 1 d .
H22A H 0.1092 -0.1222 0.3999 0.042 Uiso 1 1 calc R
H22B H 0.0883 -0.0672 0.4176 0.042 Uiso 1 1 calc R
C24 C 0.09780(19) 0.05815(13) 0.35728(18) 0.0341(9) Uani 1 1 d .
H24A H 0.0795 0.0584 0.3094 0.041 Uiso 1 1 calc R
H24B H 0.0721 0.0294 0.3701 0.041 Uiso 1 1 calc R
C25 C 0.0720(2) 0.10677(15) 0.3804(2) 0.0513(11) Uani 1 1 d .
H25A H 0.0856 0.1049 0.4278 0.062 Uiso 1 1 calc R
H25B H 0.0129 0.1104 0.3595 0.062 Uiso 1 1 calc R
C26 C 0.1130(2) 0.15365(15) 0.3648(2) 0.0469(11) Uani 1 1 d .
H26A H 0.0714 0.1751 0.3338 0.056 Uiso 1 1 calc R
H26B H 0.1389 0.1731 0.4051 0.056 Uiso 1 1 calc R
C27 C 0.17685(18) 0.14059(13) 0.33583(17) 0.0329(9) Uani 1 1 d .
H27A H 0.2072 0.1711 0.3339 0.039 Uiso 1 1 calc R
H27B H 0.1498 0.1281 0.2911 0.039 Uiso 1 1 calc R
C28 C 0.3835(2) 0.21753(13) 0.36330(18) 0.0367(9) Uani 1 1 d .
H28A H 0.3905 0.2448 0.3951 0.044 Uiso 1 1 calc R
H28B H 0.3252 0.2111 0.3417 0.044 Uiso 1 1 calc R
C29 C 0.4185(2) 0.23424(15) 0.31191(19) 0.0483(11) Uani 1 1 d .
H29A H 0.4054 0.2087 0.2773 0.058 Uiso 1 1 calc R
H29B H 0.3925 0.2660 0.2919 0.058 Uiso 1 1 calc R
C30 C 0.5105(2) 0.24183(15) 0.34084(17) 0.0420(10) Uani 1 1 d .
H30A H 0.5354 0.2214 0.3161 0.050 Uiso 1 1 calc R
H30B H 0.5227 0.2774 0.3360 0.050 Uiso 1 1 calc R
N1 N 0.31989(14) -0.13186(9) 0.44837(11) 0.0220(6) Uani 1 1 d .
N2 N 0.23148(15) -0.07270(9) 0.39486(12) 0.0229(6) Uani 1 1 d .
N3 N 0.31946(14) -0.10096(10) 0.55193(11) 0.0236(6) Uani 1 1 d .
N4 N 0.23596(15) -0.04000(10) 0.49965(12) 0.0287(7) Uani 1 1 d .
N5 N 0.21879(14) 0.01290(9) 0.35356(11) 0.0231(6) Uani 1 1 d .
N6 N 0.28720(14) 0.07977(10) 0.34280(12) 0.0231(6) Uani 1 1 d .
N7 N 0.22090(16) 0.04651(11) 0.45727(12) 0.0295(7) Uani 1 1 d .
N8 N 0.28171(14) 0.11583(10) 0.44310(12) 0.0285(7) Uani 1 1 d .
N9 N 0.41107(14) 0.12652(10) 0.35517(11) 0.0246(6) Uani 1 1 d .
N10 N 0.54411(14) 0.13526(9) 0.39033(11) 0.0221(6) Uani 1 1 d .
N11 N 0.40863(14) 0.15935(10) 0.45759(12) 0.0268(6) Uani 1 1 d .
N12 N 0.54336(14) 0.16345(10) 0.49527(11) 0.0244(6) Uani 1 1 d .
O1 O 0.32597(12) -0.09970(8) 0.35272(10) 0.0276(5) Uani 1 1 d .
O2 O 0.30873(12) 0.00381(8) 0.30181(10) 0.0281(5) Uani 1 1 d .
O3 O 0.48496(14) 0.07215(9) 0.31620(11) 0.0354(6) Uani 1 1 d .
O4 O 0.33130(17) -0.02317(10) 0.60095(11) 0.0498(8) Uani 1 1 d .
O5 O 0.47913(14) 0.14906(12) 0.56789(10) 0.0485(8) Uani 1 1 d .
O6 O 0.29860(15) 0.09209(11) 0.54773(11) 0.0452(7) Uani 1 1 d .
N13 N 0.28282(18) 0.27853(12) 0.16580(13) 0.0408(8) Uani 1 1 d .
N14 N 0.1636(3) 0.07368(14) 0.17038(19) 0.0618(12) Uani 1 1 d .
O7 O 0.23515(16) 0.28134(11) 0.19556(14) 0.0556(8) Uani 1 1 d .
O8 O 0.33067(17) 0.31354(11) 0.16995(13) 0.0522(8) Uani 1 1 d .
O9 O 0.28085(18) 0.24079(12) 0.13188(15) 0.0639(9) Uani 1 1 d .
O10 O 0.1837(4) 0.11636(18) 0.1831(2) 0.138(2) Uani 1 1 d .
O11 O 0.1199(3) 0.0520(2) 0.1920(3) 0.135(2) Uani 1 1 d .
O12 O 0.1938(4) 0.0500(2) 0.1393(3) 0.234(2) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
O4W Lu1 O1 113.35(9) . .
O4W Lu1 O3W 79.28(8) . .
O1 Lu1 O3W 146.60(8) . .
O4W Lu1 O2 75.17(8) . .
O1 Lu1 O2 79.13(8) . .
O3W Lu1 O2 74.48(8) . .
O4W Lu1 O2W 145.41(9) . .
O1 Lu1 O2W 80.16(8) . .
O3W Lu1 O2W 74.16(8) . .
O2 Lu1 O2W 76.64(8) . .
O4W Lu1 O5W 71.28(9) . .
O1 Lu1 O5W 71.04(8) . .
O3W Lu1 O5W 140.83(8) . .
O2 Lu1 O5W 120.10(9) . .
O2W Lu1 O5W 141.81(9) . .
O4W Lu1 O6W 78.11(9) . .
O1 Lu1 O6W 138.16(8) . .
O3W Lu1 O6W 73.19(8) . .
O2 Lu1 O6W 141.12(8) . .
O2W Lu1 O6W 113.89(8) . .
O5W Lu1 O6W 75.86(9) . .
O4W Lu1 O1W 141.27(8) . .
O1 Lu1 O1W 77.77(8) . .
O3W Lu1 O1W 112.48(8) . .
O2 Lu1 O1W 142.80(7) . .
O2W Lu1 O1W 70.97(8) . .
O5W Lu1 O1W 78.68(8) . .
O6W Lu1 O1W 71.17(8) . .
O1 C1 N2 125.0(3) . .
O1 C1 N1 124.6(3) . .
N2 C1 N1 110.3(3) . .
N3 C2 N1 111.5(2) . .
N3 C2 C19 114.0(2) . .
N1 C2 C19 113.6(2) . .
N3 C2 C3 102.3(2) . .
N1 C2 C3 102.2(2) . .
C19 C2 C3 112.0(2) . .
N4 C3 N2 112.9(3) . .
N4 C3 C22 113.7(3) . .
N2 C3 C22 111.5(2) . .
N4 C3 C2 102.6(2) . .
N2 C3 C2 103.0(2) . .
C22 C3 C2 112.3(3) . .
O4 C4 N4 125.5(3) . .
O4 C4 N3 126.0(3) . .
N4 C4 N3 108.5(3) . .
N2 C5 N5 114.0(2) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 114.2(3) . .
N4 C6 H6A 108.7 . .
N7 C6 H6A 108.7 . .
N4 C6 H6B 108.7 . .
N7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 125.2(3) . .
O2 C7 N6 125.1(3) . .
N5 C7 N6 109.6(3) . .
N7 C8 N5 113.2(2) . .
N7 C8 C24 112.9(3) . .
N5 C8 C24 112.7(2) . .
N7 C8 C9 102.1(2) . .
N5 C8 C9 102.3(2) . .
C24 C8 C9 112.5(3) . .
N8 C9 N6 113.2(2) . .
N8 C9 C27 114.0(3) . .
N6 C9 C27 111.7(3) . .
N8 C9 C8 103.0(2) . .
N6 C9 C8 102.3(2) . .
C27 C9 C8 111.6(2) . .
O6 C10 N8 125.6(3) . .
O6 C10 N7 126.0(3) . .
N8 C10 N7 108.4(3) . .
N9 C11 N6 115.1(2) . .
N9 C11 H11A 108.5 . .
N6 C11 H11A 108.5 . .
N9 C11 H11B 108.5 . .
N6 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
N8 C12 N11 114.7(3) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 125.6(3) . .
O3 C13 N9 125.9(3) . .
N10 C13 N9 108.4(3) . .
N11 C14 N9 112.8(2) . .
N11 C14 C28 113.5(3) . .
N9 C14 C28 112.4(2) . .
N11 C14 C15 103.1(2) . .
N9 C14 C15 102.2(2) . .
C28 C14 C15 112.0(2) . .
N10 C15 N12 112.5(2) . .
N10 C15 C16 113.3(3) . .
N12 C15 C16 113.6(2) . .
N10 C15 C14 102.4(2) . .
N12 C15 C14 102.1(2) . .
C16 C15 C14 111.8(2) . .
C15 C16 C30 112.0(3) . .
C15 C16 H16A 109.2 . .
C30 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
C30 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
O5 C16' N11 126.0(3) . .
O5 C16' N12 125.2(3) . .
N11 C16' N12 108.8(3) . .
N3 C17 N10 115.3(2) 5_656 .
N3 C17 H17A 108.4 5_656 .
N10 C17 H17A 108.4 . .
N3 C17 H17B 108.4 5_656 .
N10 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
N1 C18 N12 115.0(2) 5_656 .
N1 C18 H18A 108.5 5_656 .
N12 C18 H18A 108.5 . .
N1 C18 H18B 108.5 5_656 .
N12 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C2 C19 C20 110.8(3) . .
C2 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
C2 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C21 C20 C19 112.8(3) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 C22 113.1(3) . .
C20 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
C20 C21 H21B 109.0 . .
C22 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C3 C22 C21 112.0(3) . .
C3 C22 H22A 109.2 . .
C21 C22 H22A 109.2 . .
C3 C22 H22B 109.2 . .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
C25 C24 C8 111.0(3) . .
C25 C24 H24A 109.4 . .
C8 C24 H24A 109.4 . .
C25 C24 H24B 109.4 . .
C8 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 112.6(3) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C27 C26 C25 113.2(3) . .
C27 C26 H26A 108.9 . .
C25 C26 H26A 108.9 . .
C27 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.8 . .
C26 C27 C9 111.1(3) . .
C26 C27 H27A 109.4 . .
C9 C27 H27A 109.4 . .
C26 C27 H27B 109.4 . .
C9 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C14 C28 C29 111.3(3) . .
C14 C28 H28A 109.4 . .
C29 C28 H28A 109.4 . .
C14 C28 H28B 109.4 . .
C29 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 112.8(3) . .
C30 C29 H29A 109.0 . .
C28 C29 H29A 109.0 . .
C30 C29 H29B 109.0 . .
C28 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C16 C30 C29 112.8(3) . .
C16 C30 H30A 109.0 . .
C29 C30 H30A 109.0 . .
C16 C30 H30B 109.0 . .
C29 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C1 N1 C18 122.0(3) . 5_656
C1 N1 C2 112.3(2) . .
C18 N1 C2 125.0(2) 5_656 .
C1 N2 C5 123.5(3) . .
C1 N2 C3 112.0(2) . .
C5 N2 C3 124.5(2) . .
C4 N3 C17 121.6(2) . 5_656
C4 N3 C2 113.2(2) . .
C17 N3 C2 124.6(2) 5_656 .
C4 N4 C3 113.3(3) . .
C4 N4 C6 121.1(3) . .
C3 N4 C6 125.3(2) . .
C7 N5 C5 121.9(3) . .
C7 N5 C8 113.4(2) . .
C5 N5 C8 124.6(3) . .
C7 N6 C11 121.2(3) . .
C7 N6 C9 112.2(2) . .
C11 N6 C9 125.3(3) . .
C10 N7 C8 113.0(3) . .
C10 N7 C6 121.9(3) . .
C8 N7 C6 124.6(3) . .
C10 N8 C9 113.2(3) . .
C10 N8 C12 121.4(3) . .
C9 N8 C12 125.1(3) . .
C13 N9 C11 121.8(3) . .
C13 N9 C14 113.2(2) . .
C11 N9 C14 124.4(2) . .
C13 N10 C17 121.5(3) . .
C13 N10 C15 113.7(2) . .
C17 N10 C15 124.6(2) . .
C16' N11 C12 121.2(3) . .
C16' N11 C14 113.3(2) . .
C12 N11 C14 124.4(2) . .
C16' N12 C18 120.9(2) . .
C16' N12 C15 112.6(2) . .
C18 N12 C15 124.5(3) . .
C1 O1 Lu1 157.2(2) . .
C7 O2 Lu1 158.5(2) . .
O8 N13 O9 121.0(3) . .
O8 N13 O7 119.7(3) . .
O9 N13 O7 119.3(3) . .
O10 N14 O12 118.6(6) . .
O10 N14 O11 123.0(6) . .
O12 N14 O11 118.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Lu1 2.348(2) .
O2W Lu1 2.314(2) .
O3W Lu1 2.297(2) .
O4W Lu1 2.273(2) .
O5W Lu1 2.322(2) .
O6W Lu1 2.337(2) .
Lu1 O1 2.292(2) .
Lu1 O2 2.312(2) .
C1 O1 1.248(4) .
C1 N2 1.349(4) .
C1 N1 1.357(4) .
C2 N3 1.457(3) .
C2 N1 1.472(4) .
C2 C19 1.517(4) .
C2 C3 1.577(4) .
C3 N4 1.453(4) .
C3 N2 1.468(4) .
C3 C22 1.518(4) .
C4 O4 1.218(4) .
C4 N4 1.356(4) .
C4 N3 1.360(4) .
C5 N2 1.437(4) .
C5 N5 1.449(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.454(4) .
C6 N7 1.463(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.228(4) .
C7 N5 1.345(4) .
C7 N6 1.353(4) .
C8 N7 1.455(4) .
C8 N5 1.460(4) .
C8 C24 1.520(4) .
C8 C9 1.577(4) .
C9 N8 1.439(4) .
C9 N6 1.480(4) .
C9 C27 1.532(4) .
C10 O6 1.220(4) .
C10 N8 1.360(4) .
C10 N7 1.361(4) .
C11 N9 1.447(3) .
C11 N6 1.450(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.447(4) .
C12 N11 1.451(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.231(4) .
C13 N10 1.354(4) .
C13 N9 1.364(4) .
C14 N11 1.454(4) .
C14 N9 1.462(4) .
C14 C28 1.519(4) .
C14 C15 1.582(4) .
C15 N10 1.453(4) .
C15 N12 1.468(4) .
C15 C16 1.521(4) .
C16 C30 1.523(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16' O5 1.222(4) .
C16' N11 1.357(4) .
C16' N12 1.376(4) .
C17 N3 1.450(3) 5_656
C17 N10 1.452(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N1 1.437(4) 5_656
C18 N12 1.441(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 C20 1.533(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 C21 1.528(5) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 C22 1.528(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C24 C25 1.515(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 C26 1.540(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 C27 1.527(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.540(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C29 C30 1.528(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
N1 C18 1.437(4) 5_656
N3 C17 1.450(3) 5_656
N13 O8 1.236(4) .
N13 O9 1.239(4) .
N13 O7 1.246(4) .
N14 O10 1.186(6) .
N14 O12 1.189(7) .
N14 O11 1.194(7) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 44 22 ' '
2 0.000 0.000 0.500 44 22 ' '
3 0.000 0.087 0.750 67 26 ' '
4 -0.163 0.250 0.087 649 236 ' '
5 0.000 0.500 0.500 84 31 ' '
6 0.000 0.500 1.000 84 31 ' '
7 -0.014 0.750 0.736 649 236 ' '
8 0.000 0.913 0.250 67 26 ' '
9 0.500 0.000 1.000 84 31 ' '
10 0.500 1.000 0.500 84 31 ' '
11 0.500 0.413 0.250 67 26 ' '
12 0.500 0.587 0.750 67 26 ' '
13 0.500 0.500 1.000 44 22 ' '
14 0.500 0.500 0.500 44 22 ' '
