#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:39:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214987.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_7214987
loop_
_publ_author_name
'Chen, Kai'
'Liang, Li-Li'
'Liu, Hao-Jing'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Tao, Zhu'
'Xiao, Xin'
'Zhu, Qian-Jiang'
'Lindoy, Leonard F.'
'Wei, Gang'
_publ_section_title
;
 Hydroquinone-assisted assembly of coordination polymers from lanthanides
 and cucurbit[5]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7994
_journal_paper_doi               10.1039/c2ce26200b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H74 Cl3 Lu N20 O29'
_chemical_formula_weight         1532.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.515(4)
_cell_length_b                   14.515
_cell_length_c                   45.826(13)
_cell_measurement_temperature    223(2)
_cell_volume                     8361(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            53064
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.458
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9487
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0673P)²+100.2557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                9130
_reflns_number_total             9487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26200b.txt
_cod_data_source_block           08
_cod_database_code               7214987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+1/6'
'y, -x+y, z+5/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.8287(10) -1.4315(11) 0.1473(4) 0.106(5) Uani 0.50 1 d P . .
Cl2 Cl -1.0082(13) -1.5959(16) 0.1245(6) 0.160(9) Uani 0.50 1 d P . .
Cl3 Cl -1.032(3) -1.555(3) 0.0600(13) 0.160(9) Uani 0.232(18) 1 d P A 1
Cl4 Cl -0.875(2) -1.5545(16) 0.0460(12) 0.53(4) Uani 0.768(18) 1 d P A 2
Cl5 Cl -0.937(3) -0.7851(13) 0.0881(10) 0.56(3) Uani 1 1 d . . .
O1W O -0.4802(6) -1.1503(6) 0.0944(3) 0.0310(18) Uani 1 1 d . . .
O2W O -0.4607(6) -1.4359(6) 0.0928(2) 0.0298(18) Uani 1 1 d . . .
O3W O -0.6670(7) -1.4962(7) 0.0839(2) 0.030(2) Uani 1 1 d . . .
O4W O -0.6716(6) -1.3067(6) 0.1110(2) 0.0279(19) Uani 1 1 d . . .
Lu1 Lu -0.53219(3) -1.32578(4) 0.09496(8) 0.01907(13) Uani 1 1 d . . .
C31 C -0.8593(9) -1.0073(9) 0.1073(3) 0.056(6) Uani 1 1 d D . .
C32 C -0.9260(14) -1.0405(15) 0.0834(3) 0.075(7) Uani 1 1 d D . .
H32 H -0.9460 -0.9954 0.0741 0.090 Uiso 1 1 calc R . .
C33 C -0.9620(17) -1.1429(14) 0.0737(4) 0.082(7) Uani 1 1 d D . .
H33 H -1.0045 -1.1691 0.0569 0.098 Uiso 1 1 calc R . .
C34 C -0.9335(14) -1.2057(17) 0.0896(4) 0.095(10) Uani 1 1 d D . .
C35 C -0.8608(14) -1.1721(10) 0.1121(4) 0.097(10) Uani 1 1 d D . .
H35 H -0.8356 -1.2149 0.1201 0.117 Uiso 1 1 calc R . .
C36 C -0.8283(9) -1.0705(9) 0.1219(2) 0.0256(9) Uani 1 1 d D . .
H36 H -0.7850 -1.0443 0.1386 0.031 Uiso 1 1 calc R . .
O11 O -0.8139(14) -0.9078(15) 0.1200(5) 0.118(5) Uani 1 1 d . . .
H11 H -0.8360 -0.8718 0.1116 0.176 Uiso 1 1 calc R . .
O12 O -0.9798(14) -1.3140(15) 0.0765(5) 0.118(5) Uani 1 1 d . . .
H12 H -0.9580 -1.3489 0.0855 0.176 Uiso 1 1 calc R . .
C1 C -0.6476(9) -1.3364(9) 0.0283(2) 0.0193(10) Uani 1 1 d . . .
C2 C -0.7505(10) -1.3646(9) -0.0138(3) 0.028(3) Uani 1 1 d . . .
H2 H -0.8237 -1.4251 -0.0164 0.034 Uiso 1 1 calc R . .
C3 C -0.6625(9) -1.3954(8) -0.0193(3) 0.018(2) Uani 1 1 d . . .
H3 H -0.6954 -1.4706 -0.0256 0.022 Uiso 1 1 calc R . .
C4 C -0.6358(9) -1.2572(9) -0.0510(3) 0.0193(10) Uani 1 1 d . . .
C5 C -0.5283(9) -1.4063(10) 0.0151(3) 0.0256(9) Uani 1 1 d . . .
H5A H -0.5380 -1.4321 0.0352 0.031 Uiso 1 1 calc R . .
H5B H -0.5357 -1.4637 0.0023 0.031 Uiso 1 1 calc R . .
C6 C -0.5048(11) -1.3190(10) -0.0540(3) 0.0256(9) Uani 1 1 d . . .
H6A H -0.4939 -1.2937 -0.0742 0.031 Uiso 1 1 calc R . .
H6B H -0.5145 -1.3908 -0.0541 0.031 Uiso 1 1 calc R . .
C7 C -0.3739(9) -1.2522(8) 0.0341(3) 0.018(2) Uani 1 1 d . . .
C8 C -0.3680(9) -1.2906(9) -0.0151(3) 0.025(3) Uani 1 1 d . . .
H8 H -0.3579 -1.3488 -0.0226 0.030 Uiso 1 1 calc R . .
C9 C -0.2589(9) -1.1889(9) -0.0063(3) 0.018(2) Uani 1 1 d . . .
H9 H -0.1990 -1.2029 -0.0080 0.022 Uiso 1 1 calc R . .
C10 C -0.3384(9) -1.1481(9) -0.0457(3) 0.0193(10) Uani 1 1 d . . .
C11 C -0.1918(9) -1.0898(10) 0.0425(3) 0.0256(9) Uani 1 1 d . . .
H11A H -0.2071 -1.1156 0.0626 0.031 Uiso 1 1 calc R . .
H11B H -0.1227 -1.0815 0.0371 0.031 Uiso 1 1 calc R . .
C12 C -0.1644(10) -1.0003(11) -0.0296(3) 0.031(3) Uani 1 1 d . . .
H12A H -0.0973 -0.9991 -0.0259 0.037 Uiso 1 1 calc R . .
H12B H -0.1607 -0.9734 -0.0495 0.037 Uiso 1 1 calc R . .
C13 C -0.2315(9) -0.9552(9) 0.0618(2) 0.023(3) Uani 1 1 d . . .
C14 C -0.1258(9) -0.9081(8) 0.0191(3) 0.021(2) Uani 1 1 d . . .
H14 H -0.0498 -0.8879 0.0188 0.025 Uiso 1 1 calc R . .
C15 C -0.1430(9) -0.8144(9) 0.0296(3) 0.022(2) Uani 1 1 d . . .
H15 H -0.0746 -0.7519 0.0355 0.026 Uiso 1 1 calc R . .
C16 C -0.2040(9) -0.8567(9) -0.0178(3) 0.0193(10) Uani 1 1 d . . .
C17 C -0.2411(9) -0.7944(10) 0.0737(3) 0.0256(9) Uani 1 1 d . . .
H17A H -0.1831 -0.7204 0.0728 0.031 Uiso 1 1 calc R . .
H17B H -0.2455 -0.8191 0.0938 0.031 Uiso 1 1 calc R . .
C18 C -0.2162(9) -0.7079(10) 0.0049(3) 0.0256(9) Uani 1 1 d . . .
H18A H -0.1662 -0.6502 0.0177 0.031 Uiso 1 1 calc R . .
H18B H -0.2102 -0.6782 -0.0147 0.031 Uiso 1 1 calc R . .
C19 C -0.4352(9) -0.8720(9) 0.0782(3) 0.020(2) Uani 1 1 d . . .
C20 C -0.3509(8) -0.7325(9) 0.0445(3) 0.0170(13) Uani 1 1 d . . .
H20 H -0.3139 -0.6566 0.0502 0.020 Uiso 1 1 calc R . .
C21 C -0.4728(8) -0.7797(8) 0.0426(3) 0.0170(13) Uani 1 1 d . . .
H21 H -0.4932 -0.7252 0.0466 0.020 Uiso 1 1 calc R . .
C22 C -0.4101(9) -0.7987(9) -0.0022(2) 0.0193(10) Uani 1 1 d . . .
C23 C -0.6252(9) -0.9383(9) 0.0696(3) 0.023(2) Uani 1 1 d . . .
H23A H -0.6334 -0.9702 0.0889 0.027 Uiso 1 1 calc R . .
H23B H -0.6645 -0.8996 0.0697 0.027 Uiso 1 1 calc R . .
C24 C -0.5991(9) -0.8520(9) -0.0011(3) 0.022(2) Uani 1 1 d . . .
H24A H -0.6341 -0.8184 0.0091 0.027 Uiso 1 1 calc R . .
H24B H -0.5850 -0.8246 -0.0211 0.027 Uiso 1 1 calc R . .
C25 C -0.6957(8) -1.1216(9) 0.0558(2) 0.018(2) Uani 1 1 d . . .
C26 C -0.7338(8) -1.0219(8) 0.0234(2) 0.018(2) Uani 1 1 d . . .
H26 H -0.7870 -1.0010 0.0286 0.021 Uiso 1 1 calc R . .
C27 C -0.7870(8) -1.1373(8) 0.0125(3) 0.0170(13) Uani 1 1 d . . .
H27 H -0.8648 -1.1681 0.0103 0.020 Uiso 1 1 calc R . .
C28 C -0.6750(9) -1.0320(10) -0.0246(3) 0.025(3) Uani 1 1 d . . .
C29 C -0.7942(9) -1.3039(10) 0.0345(3) 0.0256(9) Uani 1 1 d . . .
H29A H -0.7936 -1.3280 0.0544 0.031 Uiso 1 1 calc R . .
H29B H -0.8672 -1.3448 0.0271 0.031 Uiso 1 1 calc R . .
C30 C -0.7771(10) -1.2181(10) -0.0361(3) 0.0256(9) Uani 1 1 d . . .
H30A H -0.7711 -1.1902 -0.0560 0.031 Uiso 1 1 calc R . .
H30B H -0.8529 -1.2656 -0.0321 0.031 Uiso 1 1 calc R . .
N1 N -0.7263(7) -1.3248(6) 0.0167(2) 0.0119(17) Uani 1 1 d . . .
N2 N -0.6119(7) -1.3812(7) 0.0080(2) 0.0175(19) Uani 1 1 d . . .
N3 N -0.7224(8) -1.2805(7) -0.0350(2) 0.022(2) Uani 1 1 d . . .
N4 N -0.6010(9) -1.3249(8) -0.0431(2) 0.029(2) Uani 1 1 d . . .
N5 N -0.4230(7) -1.3169(7) 0.0120(2) 0.0181(19) Uani 1 1 d . . .
N6 N -0.2743(8) -1.1692(8) 0.0232(2) 0.022(2) Uani 1 1 d . . .
N7 N -0.4097(8) -1.2497(9) -0.0372(2) 0.028(2) Uani 1 1 d . . .
N8 N -0.2497(7) -1.1088(7) -0.0285(2) 0.022(2) Uani 1 1 d . . .
N9 N -0.1855(8) -0.9874(8) 0.0409(3) 0.028(2) Uani 1 1 d . . .
N10 N -0.2153(7) -0.8585(7) 0.0547(2) 0.0200(11) Uani 1 1 d . . .
N11 N -0.1727(7) -0.9299(8) -0.0097(2) 0.019(2) Uani 1 1 d . . .
N12 N -0.1870(7) -0.7900(7) 0.0037(2) 0.0200(11) Uani 1 1 d . . .
N13 N -0.3408(8) -0.7979(8) 0.0664(3) 0.027(2) Uani 1 1 d . . .
N14 N -0.5130(7) -0.8620(7) 0.0650(2) 0.0153(18) Uani 1 1 d . . .
N15 N -0.3214(7) -0.7469(7) 0.0154(2) 0.0175(19) Uani 1 1 d . . .
N16 N -0.4991(7) -0.8199(7) 0.0130(2) 0.0164(18) Uani 1 1 d . . .
N17 N -0.6731(7) -1.0215(7) 0.0487(2) 0.020(2) Uani 1 1 d . . .
N18 N -0.7623(7) -1.1911(7) 0.0351(2) 0.0159(18) Uani 1 1 d . . .
N19 N -0.6703(7) -0.9624(7) -0.0022(2) 0.0169(19) Uani 1 1 d . . .
N20 N -0.7358(7) -1.1292(7) -0.0156(2) 0.0200(11) Uani 1 1 d . . .
O1 O -0.6145(7) -1.3153(7) 0.0538(2) 0.0251(18) Uani 1 1 d . . .
O2 O -0.3982(7) -1.2562(6) 0.05986(19) 0.0248(18) Uani 1 1 d . . .
O3 O -0.2750(7) -1.0061(7) 0.0839(2) 0.030(2) Uani 1 1 d . . .
O4 O -0.4491(6) -0.9356(6) 0.0971(2) 0.0226(16) Uani 1 1 d . . .
O5 O -0.6635(7) -1.1445(6) 0.07773(19) 0.0253(18) Uani 1 1 d . . .
O6 O -0.6015(7) -1.1949(7) -0.0710(2) 0.0323(18) Uani 1 1 d . . .
O7 O -0.3486(6) -1.1007(7) -0.0664(2) 0.0284(19) Uani 1 1 d . . .
O8 O -0.2394(7) -0.8548(6) -0.0432(2) 0.0233(17) Uani 1 1 d . . .
O9 O -0.4106(6) -0.8244(6) -0.02811(18) 0.0191(16) Uani 1 1 d . . .
O10 O -0.6298(7) -1.0001(7) -0.0480(2) 0.0278(19) 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
O1W Lu1 O9 116.7(3) . 5_445
O1W Lu1 O8 72.2(3) . 5_445
O9 Lu1 O8 76.6(3) 5_445 5_445
O1W Lu1 O1 78.9(3) . .
O9 Lu1 O1 135.6(3) 5_445 .
O8 Lu1 O1 145.0(3) 5_445 .
O1W Lu1 O4W 71.7(3) . .
O9 Lu1 O4W 72.4(3) 5_445 .
O8 Lu1 O4W 113.1(3) 5_445 .
O1 Lu1 O4W 74.6(3) . .
O1W Lu1 O2W 140.1(3) . .
O9 Lu1 O2W 79.3(3) 5_445 .
O8 Lu1 O2W 77.3(3) 5_445 .
O1 Lu1 O2W 116.3(3) . .
O4W Lu1 O2W 145.9(3) . .
O1W Lu1 O3W 145.8(3) . .
O9 Lu1 O3W 74.6(3) 5_445 .
O8 Lu1 O3W 140.6(3) 5_445 .
O1 Lu1 O3W 72.5(3) . .
O4W Lu1 O3W 82.7(3) . .
O2W Lu1 O3W 71.5(3) . .
O1W Lu1 O2 76.6(3) . .
O9 Lu1 O2 146.0(3) 5_445 .
O8 Lu1 O2 78.8(3) 5_445 .
O1 Lu1 O2 75.6(3) . .
O4W Lu1 O2 139.8(3) . .
O2W Lu1 O2 72.7(3) . .
O3W Lu1 O2 112.9(3) . .
C32 C31 O11 125.7(14) . .
C32 C31 C36 123.9(14) . .
O11 C31 C36 110.4(16) . .
C31 C32 C33 117.0(18) . .
C31 C32 H32 121.5 . .
C33 C32 H32 121.5 . .
C32 C33 C34 118(2) . .
C32 C33 H33 121.1 . .
C34 C33 H33 121.1 . .
C33 C34 C35 126(2) . .
C33 C34 O12 111.0(18) . .
C35 C34 O12 122.4(17) . .
C36 C35 C34 114.5(17) . .
C36 C35 H35 122.8 . .
C34 C35 H35 122.8 . .
C35 C36 C31 120.1(13) . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C31 O11 H11 109.5 . .
C34 O12 H12 109.5 . .
O1 C1 N1 126.2(10) . .
O1 C1 N2 124.2(10) . .
N1 C1 N2 109.5(9) . .
N3 C2 N1 113.0(9) . .
N3 C2 C3 101.9(9) . .
N1 C2 C3 101.1(9) . .
N3 C2 H2 113.2 . .
N1 C2 H2 113.2 . .
C3 C2 H2 113.2 . .
N2 C3 N4 118.0(9) . .
N2 C3 C2 104.8(9) . .
N4 C3 C2 102.7(8) . .
N2 C3 H3 110.3 . .
N4 C3 H3 110.3 . .
C2 C3 H3 110.3 . .
O6 C4 N3 125.8(11) . .
O6 C4 N4 125.6(10) . .
N3 C4 N4 108.1(10) . .
N5 C5 N2 113.1(9) . .
N5 C5 H5A 109.0 . .
N2 C5 H5A 109.0 . .
N5 C5 H5B 109.0 . .
N2 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N4 C6 N7 114.4(11) . .
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 131.6(11) . .
O2 C7 N6 121.4(10) . .
N5 C7 N6 106.9(10) . .
N5 C8 N7 115.2(9) . .
N5 C8 C9 101.2(9) . .
N7 C8 C9 102.9(9) . .
N5 C8 H8 112.2 . .
N7 C8 H8 112.2 . .
C9 C8 H8 112.2 . .
N6 C9 N8 116.8(9) . .
N6 C9 C8 104.1(9) . .
N8 C9 C8 102.1(9) . .
N6 C9 H9 111.0 . .
N8 C9 H9 111.0 . .
C8 C9 H9 111.0 . .
O7 C10 N8 124.5(10) . .
O7 C10 N7 125.9(11) . .
N8 C10 N7 109.5(10) . .
N9 C11 N6 112.6(10) . .
N9 C11 H11A 109.1 . .
N6 C11 H11A 109.1 . .
N9 C11 H11B 109.1 . .
N6 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 115.3(10) . .
N11 C12 H12A 108.4 . .
N8 C12 H12A 108.4 . .
N11 C12 H12B 108.4 . .
N8 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
O3 C13 N10 126.7(11) . .
O3 C13 N9 124.2(12) . .
N10 C13 N9 109.0(10) . .
N9 C14 N11 115.4(9) . .
N9 C14 C15 100.8(9) . .
N11 C14 C15 102.0(9) . .
N9 C14 H14 112.5 . .
N11 C14 H14 112.5 . .
C15 C14 H14 112.5 . .
N10 C15 N12 115.7(9) . .
N10 C15 C14 104.4(9) . .
N12 C15 C14 103.8(9) . .
N10 C15 H15 110.8 . .
N12 C15 H15 110.8 . .
C14 C15 H15 110.8 . .
O8 C16 N12 126.6(11) . .
O8 C16 N11 122.9(10) . .
N12 C16 N11 110.5(10) . .
N10 C17 N13 114.1(10) . .
N10 C17 H17A 108.7 . .
N13 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N13 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N15 C18 N12 112.5(10) . .
N15 C18 H18A 109.1 . .
N12 C18 H18A 109.1 . .
N15 C18 H18B 109.1 . .
N12 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
O4 C19 N14 125.0(10) . .
O4 C19 N13 127.4(11) . .
N14 C19 N13 107.7(10) . .
N13 C20 N15 114.3(9) . .
N13 C20 C21 102.6(9) . .
N15 C20 C21 103.9(9) . .
N13 C20 H20 111.8 . .
N15 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N16 C21 N14 114.4(9) . .
N16 C21 C20 104.0(8) . .
N14 C21 C20 103.0(8) . .
N16 C21 H21 111.6 . .
N14 C21 H21 111.6 . .
C20 C21 H21 111.6 . .
O9 C22 N16 123.8(10) . .
O9 C22 N15 125.9(10) . .
N16 C22 N15 110.3(10) . .
N17 C23 N14 115.9(9) . .
N17 C23 H23A 108.3 . .
N14 C23 H23A 108.3 . .
N17 C23 H23B 108.3 . .
N14 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
N19 C24 N16 115.6(9) . .
N19 C24 H24A 108.4 . .
N16 C24 H24A 108.4 . .
N19 C24 H24B 108.4 . .
N16 C24 H24B 108.4 . .
H24A C24 H24B 107.4 . .
O5 C25 N17 124.4(10) . .
O5 C25 N18 126.5(10) . .
N17 C25 N18 109.1(9) . .
N17 C26 N19 115.6(9) . .
N17 C26 C27 103.7(8) . .
N19 C26 C27 102.0(9) . .
N17 C26 H26 111.6 . .
N19 C26 H26 111.6 . .
C27 C26 H26 111.6 . .
N18 C27 N20 114.8(9) . .
N18 C27 C26 103.4(9) . .
N20 C27 C26 103.8(8) . .
N18 C27 H27 111.4 . .
N20 C27 H27 111.4 . .
C26 C27 H27 111.4 . .
O10 C28 N20 129.4(12) . .
O10 C28 N19 122.8(11) . .
N20 C28 N19 107.8(10) . .
N1 C29 N18 112.7(9) . .
N1 C29 H29A 109.1 . .
N18 C29 H29A 109.1 . .
N1 C29 H29B 109.1 . .
N18 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N20 C30 N3 114.3(10) . .
N20 C30 H30A 108.7 . .
N3 C30 H30A 108.7 . .
N20 C30 H30B 108.7 . .
N3 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C1 N1 C29 121.4(9) . .
C1 N1 C2 112.0(9) . .
C29 N1 C2 124.6(9) . .
C1 N2 C3 112.2(9) . .
C1 N2 C5 121.4(10) . .
C3 N2 C5 126.5(10) . .
C4 N3 C2 114.2(10) . .
C4 N3 C30 123.4(10) . .
C2 N3 C30 121.9(10) . .
C4 N4 C6 124.2(10) . .
C4 N4 C3 112.9(10) . .
C6 N4 C3 122.3(10) . .
C7 N5 C8 116.6(9) . .
C7 N5 C5 121.2(10) . .
C8 N5 C5 122.1(9) . .
C9 N6 C7 110.9(9) . .
C9 N6 C11 125.5(10) . .
C7 N6 C11 122.3(9) . .
C10 N7 C8 113.2(10) . .
C10 N7 C6 122.7(10) . .
C8 N7 C6 122.1(10) . .
C10 N8 C12 123.4(10) . .
C10 N8 C9 111.5(9) . .
C12 N8 C9 124.7(10) . .
C13 N9 C14 114.3(10) . .
C13 N9 C11 121.6(10) . .
C14 N9 C11 124.0(10) . .
C13 N10 C17 123.9(10) . .
C13 N10 C15 111.0(9) . .
C17 N10 C15 123.1(9) . .
C16 N11 C12 123.7(10) . .
C16 N11 C14 111.7(9) . .
C12 N11 C14 123.0(10) . .
C16 N12 C18 127.5(10) . .
C16 N12 C15 111.7(10) . .
C18 N12 C15 120.5(9) . .
C19 N13 C20 113.8(10) . .
C19 N13 C17 121.6(10) . .
C20 N13 C17 124.3(9) . .
C19 N14 C23 122.1(9) . .
C19 N14 C21 112.9(9) . .
C23 N14 C21 124.2(9) . .
C22 N15 C18 122.8(10) . .
C22 N15 C20 110.8(8) . .
C18 N15 C20 126.3(9) . .
C22 N16 C24 122.5(10) . .
C22 N16 C21 110.9(9) . .
C24 N16 C21 124.7(8) . .
C25 N17 C23 120.3(10) . .
C25 N17 C26 111.3(9) . .
C23 N17 C26 125.3(9) . .
C25 N18 C27 111.9(9) . .
C25 N18 C29 123.4(9) . .
C27 N18 C29 124.4(9) . .
C24 N19 C28 125.6(9) . .
C24 N19 C26 121.9(9) . .
C28 N19 C26 111.4(9) . .
C28 N20 C27 114.1(9) . .
C28 N20 C30 120.5(10) . .
C27 N20 C30 121.9(9) . .
C1 O1 Lu1 156.0(7) . .
C7 O2 Lu1 147.6(8) . .
C16 O8 Lu1 146.8(7) . 6_654
C22 O9 Lu1 149.3(7) . 6_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Lu1 2.265(8) .
O2W Lu1 2.301(7) .
O3W Lu1 2.316(8) .
O4W Lu1 2.296(9) .
Lu1 O9 2.271(8) 5_445
Lu1 O8 2.278(8) 5_445
Lu1 O1 2.279(8) .
Lu1 O2 2.329(8) .
C31 C32 1.380(2) .
C31 O11 1.38(2) .
C31 C36 1.380(2) .
C32 C33 1.380(2) .
C32 H32 0.9400 .
C33 C34 1.380(2) .
C33 H33 0.9400 .
C34 C35 1.380(2) .
C34 O12 1.49(3) .
C35 C36 1.380(2) .
C35 H35 0.9400 .
C36 H36 0.9400 .
O11 H11 0.8300 .
O12 H12 0.8300 .
C1 O1 1.241(14) .
C1 N1 1.344(14) .
C1 N2 1.377(14) .
C2 N3 1.450(14) .
C2 N1 1.487(16) .
C2 C3 1.570(17) .
C2 H2 0.9900 .
C3 N2 1.412(14) .
C3 N4 1.456(15) .
C3 H3 0.9900 .
C4 O6 1.206(14) .
C4 N3 1.344(15) .
C4 N4 1.359(15) .
C5 N5 1.434(14) .
C5 N2 1.468(15) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.444(17) .
C6 N7 1.456(17) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.227(14) .
C7 N5 1.321(15) .
C7 N6 1.431(15) .
C8 N5 1.420(16) .
C8 N7 1.449(16) .
C8 C9 1.585(16) .
C8 H8 0.9900 .
C9 N6 1.422(15) .
C9 N8 1.498(14) .
C9 H9 0.9900 .
C10 O7 1.226(14) .
C10 N8 1.367(15) .
C10 N7 1.368(16) .
C11 N9 1.445(16) .
C11 N6 1.470(15) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.419(16) .
C12 N8 1.438(16) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.228(14) .
C13 N10 1.341(16) .
C13 N9 1.375(16) .
C14 N9 1.440(15) .
C14 N11 1.447(15) .
C14 C15 1.575(17) .
C14 H14 0.9900 .
C15 N10 1.470(14) .
C15 N12 1.471(14) .
C15 H15 0.9900 .
C16 O8 1.278(14) .
C16 N12 1.316(14) .
C16 N11 1.398(15) .
C17 N10 1.455(15) .
C17 N13 1.461(15) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.421(15) .
C18 N12 1.453(16) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.207(14) .
C19 N14 1.351(15) .
C19 N13 1.361(15) .
C20 N13 1.439(15) .
C20 N15 1.446(14) .
C20 C21 1.548(14) .
C20 H20 0.9900 .
C21 N16 1.453(15) .
C21 N14 1.457(13) .
C21 H21 0.9900 .
C22 O9 1.244(13) .
C22 N16 1.360(14) .
C22 N15 1.380(14) .
C23 N17 1.418(15) .
C23 N14 1.456(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.408(15) .
C24 N16 1.436(15) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.222(14) .
C25 N17 1.360(15) .
C25 N18 1.369(14) .
C26 N17 1.458(15) .
C26 N19 1.472(12) .
C26 C27 1.535(15) .
C26 H26 0.9900 .
C27 N18 1.447(13) .
C27 N20 1.461(14) .
C27 H27 0.9900 .
C28 O10 1.223(15) .
C28 N20 1.302(16) .
C28 N19 1.418(16) .
C29 N1 1.425(15) .
C29 N18 1.462(15) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.463(15) .
C30 N3 1.474(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
O8 Lu1 2.278(8) 6_654
O9 Lu1 2.271(8) 6_654
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 -0.060 0.176 0.178 147 75 ' '
2 -0.236 -0.060 0.344 147 75 ' '
3 0.064 0.601 0.344 44 14 ' '
4 -0.176 0.764 0.511 147 75 ' '
5 0.181 0.434 0.515 91 61 ' '
6 0.059 0.824 0.678 147 75 ' '
7 0.235 1.059 0.844 147 75 ' '
8 -0.064 0.399 0.844 44 14 ' '
9 0.176 0.236 1.011 146 75 ' '
10 -0.182 0.566 1.014 92 61 ' '
11 0.252 0.818 0.181 92 61 ' '
12 0.433 0.252 0.348 90 60 ' '
13 0.399 0.463 0.678 44 14 ' '
14 0.463 0.064 0.511 44 14 ' '
15 0.537 0.936 0.011 44 14 ' '
16 0.566 0.748 0.848 90 60 ' '
17 0.601 0.537 0.178 44 14 ' '
18 0.748 0.181 0.681 91 60 ' '
