#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:16:27 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002979.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_4002979
loop_
_publ_author_name
'Cao, Liling'
'Song, Yunxia'
'Peng, Guang'
'Luo, Min'
'Yang, Yi'
'Lin, Chen-sheng'
'Zhao, Dan'
'Xu, Feng'
'Lin, Zheshuai'
'Ye, Ning'
_publ_section_title
;
 Refractive Index Modulates Second-Harmonic Responses in RE8O(CO3)3(OH)15X
 (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet
 Nonlinear Optical Materials
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2130
_journal_paper_doi               10.1021/acs.chemmater.9b00068
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C3 H0 Br Cs0 Lu8 N0 O25 Zn0'
_chemical_formula_weight         1918.72
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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            2
_cell_length_a                   9.3440(16)
_cell_length_b                   9.3440(16)
_cell_length_c                   14.498(4)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5670
_cell_measurement_theta_min      2.5170
_cell_volume                     1096.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.2056
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9429
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    37.593
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3955
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    5.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         5.295
_refine_diff_density_min         -4.934
_refine_diff_density_rms         0.941
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                1378
_reflns_number_total             1645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b00068_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P63
_cod_database_code               4002979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
Lu1 Lu 0.70664(12) 0.56893(12) 0.63094(10) 0.0089(3) Uani 1 1 d U
Lu2 Lu 0.28180(12) 0.41193(13) 0.54006(9) 0.0080(3) Uani 1 1 d U
Lu3 Lu 0.6667 0.3333 0.8361(3) 0.0092(4) Uani 1 3 d SU
Lu4 Lu 1.0000 1.0000 0.6604(2) 0.0085(5) Uani 1 3 d SU
O1 O 0.505(2) 0.368(2) 0.5346(16) 0.006(3) Uani 1 1 d U
O2 O 0.200(2) 0.160(2) 0.2671(17) 0.018(4) Uani 1 1 d U
O3 O 0.805(2) 0.814(2) 0.5499(15) 0.008(3) Uani 1 1 d U
O4 O 0.274(2) 0.255(2) 0.6620(16) 0.008(3) Uani 1 1 d U
O5 O 0.495(2) 0.627(2) 0.6344(17) 0.007(3) Uani 1 1 d U
O6 O 0.237(2) 0.254(2) 0.4081(18) 0.014(3) Uani 1 1 d U
O7 O 0.149(2) 0.517(2) 0.4518(16) 0.011(4) Uani 1 1 d U
O9 O 0.6667 0.3333 0.688(3) 0.009(3) Uani 1 3 d SU
Br1 Br 0.6667 0.3333 0.3336(9) 0.0300(13) Uani 1 3 d SU
C1 C 0.249(3) 0.278(3) 0.322(2) 0.007(4) Uani 1 1 d U
O8 O 0.313(3) 0.418(2) 0.289(2) 0.023(5) Uani 1 1 d U
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O9 Lu1 O4 98.2(5) . 3_665
O9 Lu1 O5 119.5(5) . .
O4 Lu1 O5 132.0(6) 3_665 .
O9 Lu1 O8 72.5(10) . 4_665
O4 Lu1 O8 82.0(8) 3_665 4_665
O5 Lu1 O8 82.4(8) . 4_665
O9 Lu1 O3 164.6(7) . .
O4 Lu1 O3 72.5(6) 3_665 .
O5 Lu1 O3 75.0(6) . .
O8 Lu1 O3 117.0(7) 4_665 .
O9 Lu1 O1 75.9(9) . .
O4 Lu1 O1 146.2(7) 3_665 .
O5 Lu1 O1 76.2(6) . .
O8 Lu1 O1 125.6(7) 4_665 .
O3 Lu1 O1 104.7(7) . .
O9 Lu1 O1 75.7(9) . 3_665
O4 Lu1 O1 69.1(7) 3_665 3_665
O5 Lu1 O1 144.4(9) . 3_665
O8 Lu1 O1 132.8(8) 4_665 3_665
O3 Lu1 O1 89.4(6) . 3_665
O1 Lu1 O1 77.2(9) . 3_665
O9 Lu1 Lu1 36.7(5) . 2_655
O4 Lu1 Lu1 132.8(4) 3_665 2_655
O5 Lu1 Lu1 92.7(4) . 2_655
O8 Lu1 Lu1 91.6(5) 4_665 2_655
O3 Lu1 Lu1 146.2(5) . 2_655
O1 Lu1 Lu1 41.4(5) . 2_655
O1 Lu1 Lu1 82.6(4) 3_665 2_655
O9 Lu1 Lu1 36.7(5) . 3_665
O4 Lu1 Lu1 74.2(4) 3_665 3_665
O5 Lu1 Lu1 152.7(4) . 3_665
O8 Lu1 Lu1 96.3(6) 4_665 3_665
O3 Lu1 Lu1 127.9(4) . 3_665
O1 Lu1 Lu1 82.8(4) . 3_665
O1 Lu1 Lu1 41.1(5) 3_665 3_665
Lu1 Lu1 Lu1 60.0 2_655 3_665
O9 Lu1 Lu4 136.8(6) . .
O4 Lu1 Lu4 43.1(4) 3_665 .
O5 Lu1 Lu4 89.8(4) . .
O8 Lu1 Lu4 81.9(5) 4_665 .
O3 Lu1 Lu4 41.2(5) . .
O1 Lu1 Lu4 145.9(5) . .
O1 Lu1 Lu4 99.3(4) 3_665 .
Lu1 Lu1 Lu4 172.68(6) 2_655 .
Lu1 Lu1 Lu4 117.14(4) 3_665 .
O9 Lu1 Lu3 33.4(9) . .
O4 Lu1 Lu3 88.3(5) 3_665 .
O5 Lu1 Lu3 106.7(6) . .
O8 Lu1 Lu3 39.3(5) 4_665 .
O3 Lu1 Lu3 152.9(5) . .
O1 Lu1 Lu3 101.8(5) . .
O1 Lu1 Lu3 101.6(5) 3_665 .
Lu1 Lu1 Lu3 60.67(3) 2_655 .
Lu1 Lu1 Lu3 60.67(3) 3_665 .
Lu4 Lu1 Lu3 112.02(8) . .
O9 Lu1 Lu2 97.2(3) . 3_665
O4 Lu1 Lu2 35.2(5) 3_665 3_665
O5 Lu1 Lu2 143.0(5) . 3_665
O8 Lu1 Lu2 115.4(6) 4_665 3_665
O3 Lu1 Lu2 68.0(4) . 3_665
O1 Lu1 Lu2 111.6(5) . 3_665
O1 Lu1 Lu2 37.0(4) 3_665 3_665
Lu1 Lu1 Lu2 117.38(3) 2_655 3_665
Lu1 Lu1 Lu2 61.63(3) 3_665 3_665
Lu4 Lu1 Lu2 63.17(3) . 3_665
Lu3 Lu1 Lu2 106.69(3) . 3_665
O4 Lu2 O7 148.4(6) . .
O4 Lu2 O6 107.1(7) . .
O7 Lu2 O6 81.3(7) . .
O4 Lu2 O1 69.7(6) . .
O7 Lu2 O1 140.9(7) . .
O6 Lu2 O1 75.7(7) . .
O4 Lu2 O3 74.0(7) . 3_565
O7 Lu2 O3 79.6(6) . 3_565
O6 Lu2 O3 74.1(7) . 3_565
O1 Lu2 O3 122.3(6) . 3_565
O4 Lu2 O7 137.8(6) . 2_665
O7 Lu2 O7 72.0(9) . 2_665
O6 Lu2 O7 85.3(7) . 2_665
O1 Lu2 O7 75.0(6) . 2_665
O3 Lu2 O7 147.1(7) 3_565 2_665
O4 Lu2 O5 87.4(7) . 3_565
O7 Lu2 O5 68.2(7) . 3_565
O6 Lu2 O5 138.1(7) . 3_565
O1 Lu2 O5 145.0(9) . 3_565
O3 Lu2 O5 72.6(6) 3_565 3_565
O7 Lu2 O5 110.3(6) 2_665 3_565
O4 Lu2 O5 81.1(7) . .
O7 Lu2 O5 110.5(6) . .
O6 Lu2 O5 143.6(7) . .
O1 Lu2 O5 74.3(6) . .
O3 Lu2 O5 140.6(8) 3_565 .
O7 Lu2 O5 67.4(7) 2_665 .
O5 Lu2 O5 76.3(9) 3_565 .
O4 Lu2 Lu3 174.2(4) . 4_664
O7 Lu2 Lu3 37.3(5) . 4_664
O6 Lu2 Lu3 70.8(5) . 4_664
O1 Lu2 Lu3 104.5(5) . 4_664
O3 Lu2 Lu3 110.1(5) 3_565 4_664
O7 Lu2 Lu3 37.5(5) 2_665 4_664
O5 Lu2 Lu3 97.7(5) 3_565 4_664
O5 Lu2 Lu3 97.4(5) . 4_664
O4 Lu2 Lu1 35.1(5) . 2_655
O7 Lu2 Lu1 162.5(5) . 2_655
O6 Lu2 Lu1 82.3(5) . 2_655
O1 Lu2 Lu1 37.7(5) . 2_655
O3 Lu2 Lu1 90.1(4) 3_565 2_655
O7 Lu2 Lu1 112.6(4) 2_665 2_655
O5 Lu2 Lu1 122.3(5) 3_565 2_655
O5 Lu2 Lu1 86.4(4) . 2_655
Lu3 Lu2 Lu1 139.39(4) 4_664 2_655
O4 Lu2 Lu1 70.3(4) . .
O7 Lu2 Lu1 136.1(4) . .
O6 Lu2 Lu1 111.2(5) . .
O1 Lu2 Lu1 37.4(5) . .
O3 Lu2 Lu1 143.8(5) 3_565 .
O7 Lu2 Lu1 67.6(5) 2_665 .
O5 Lu2 Lu1 110.7(5) 3_565 .
O5 Lu2 Lu1 37.0(4) . .
Lu3 Lu2 Lu1 105.15(3) 4_664 .
Lu1 Lu2 Lu1 56.76(3) 2_655 .
O4 Lu2 Lu1 81.1(4) . 3_565
O7 Lu2 Lu1 67.4(5) . 3_565
O6 Lu2 Lu1 105.8(5) . 3_565
O1 Lu2 Lu1 149.4(5) . 3_565
O3 Lu2 Lu1 36.3(4) 3_565 3_565
O7 Lu2 Lu1 135.4(4) 2_665 3_565
O5 Lu2 Lu1 36.5(4) 3_565 3_565
O5 Lu2 Lu1 110.5(5) . 3_565
Lu3 Lu2 Lu1 104.71(3) 4_664 3_565
Lu1 Lu2 Lu1 111.71(4) 2_655 3_565
Lu1 Lu2 Lu1 138.27(5) . 3_565
O9 Lu3 O7 136.6(5) . 6_655
O9 Lu3 O7 136.6(5) . 4_665
O7 Lu3 O7 73.0(8) 6_655 4_665
O9 Lu3 O7 136.6(5) . 5
O7 Lu3 O7 73.0(8) 6_655 5
O7 Lu3 O7 73.0(8) 4_665 5
O9 Lu3 O8 73.0(7) . 6_655
O7 Lu3 O8 86.9(8) 6_655 6_655
O7 Lu3 O8 80.1(8) 4_665 6_655
O7 Lu3 O8 150.0(9) 5 6_655
O9 Lu3 O8 73.0(7) . 5
O7 Lu3 O8 80.1(8) 6_655 5
O7 Lu3 O8 150.0(9) 4_665 5
O7 Lu3 O8 86.9(8) 5 5
O8 Lu3 O8 111.8(6) 6_655 5
O9 Lu3 O8 73.0(7) . 4_665
O7 Lu3 O8 150.0(9) 6_655 4_665
O7 Lu3 O8 86.9(8) 4_665 4_665
O7 Lu3 O8 80.1(8) 5 4_665
O8 Lu3 O8 111.8(6) 6_655 4_665
O8 Lu3 O8 111.8(6) 5 4_665
O9 Lu3 Lu1 34.44(4) . 2_655
O7 Lu3 Lu1 113.5(5) 6_655 2_655
O7 Lu3 Lu1 171.0(5) 4_665 2_655
O7 Lu3 Lu1 114.3(5) 5 2_655
O8 Lu3 Lu1 93.9(7) 6_655 2_655
O8 Lu3 Lu1 38.7(7) 5 2_655
O8 Lu3 Lu1 89.4(6) 4_665 2_655
O9 Lu3 Lu1 34.44(4) . 3_665
O7 Lu3 Lu1 114.3(5) 6_655 3_665
O7 Lu3 Lu1 113.5(5) 4_665 3_665
O7 Lu3 Lu1 171.0(5) 5 3_665
O8 Lu3 Lu1 38.7(7) 6_655 3_665
O8 Lu3 Lu1 89.4(6) 5 3_665
O8 Lu3 Lu1 93.9(7) 4_665 3_665
Lu1 Lu3 Lu1 58.66(7) 2_655 3_665
O9 Lu3 Lu1 34.44(4) . .
O7 Lu3 Lu1 171.0(5) 6_655 .
O7 Lu3 Lu1 114.3(5) 4_665 .
O7 Lu3 Lu1 113.5(5) 5 .
O8 Lu3 Lu1 89.4(6) 6_655 .
O8 Lu3 Lu1 93.9(7) 5 .
O8 Lu3 Lu1 38.7(7) 4_665 .
Lu1 Lu3 Lu1 58.66(7) 2_655 .
Lu1 Lu3 Lu1 58.66(7) 3_665 .
O9 Lu3 Lu2 143.60(4) . 6_655
O7 Lu3 Lu2 37.5(5) 6_655 6_655
O7 Lu3 Lu2 38.4(5) 4_665 6_655
O7 Lu3 Lu2 79.8(5) 5 6_655
O8 Lu3 Lu2 70.9(7) 6_655 6_655
O8 Lu3 Lu2 117.4(7) 5 6_655
O8 Lu3 Lu2 125.1(6) 4_665 6_655
Lu1 Lu3 Lu2 145.27(3) 2_655 6_655
Lu1 Lu3 Lu2 109.16(3) 3_665 6_655
Lu1 Lu3 Lu2 147.26(3) . 6_655
O9 Lu3 Lu2 143.60(4) . 4_665
O7 Lu3 Lu2 79.8(5) 6_655 4_665
O7 Lu3 Lu2 37.5(4) 4_665 4_665
O7 Lu3 Lu2 38.4(5) 5 4_665
O8 Lu3 Lu2 117.4(7) 6_655 4_665
O8 Lu3 Lu2 125.1(6) 5 4_665
O8 Lu3 Lu2 70.9(7) 4_665 4_665
Lu1 Lu3 Lu2 147.26(3) 2_655 4_665
Lu1 Lu3 Lu2 145.27(3) 3_665 4_665
Lu1 Lu3 Lu2 109.16(3) . 4_665
Lu2 Lu3 Lu2 61.86(7) 6_655 4_665
O2 Lu4 O2 79.9(9) 6_665 5_665
O2 Lu4 O2 79.9(9) 6_665 4_665
O2 Lu4 O2 79.9(9) 5_665 4_665
O2 Lu4 O3 142.5(7) 6_665 .
O2 Lu4 O3 130.4(7) 5_665 .
O2 Lu4 O3 84.5(8) 4_665 .
O2 Lu4 O3 130.4(7) 6_665 2_765
O2 Lu4 O3 84.5(8) 5_665 2_765
O2 Lu4 O3 142.5(7) 4_665 2_765
O3 Lu4 O3 80.1(7) . 2_765
O2 Lu4 O3 84.5(7) 6_665 3_675
O2 Lu4 O3 142.5(7) 5_665 3_675
O2 Lu4 O3 130.4(7) 4_665 3_675
O3 Lu4 O3 80.1(7) . 3_675
O3 Lu4 O3 80.1(7) 2_765 3_675
O2 Lu4 O4 136.8(8) 6_665 3_665
O2 Lu4 O4 62.8(7) 5_665 3_665
O2 Lu4 O4 73.1(7) 4_665 3_665
O3 Lu4 O4 67.7(6) . 3_665
O3 Lu4 O4 69.5(6) 2_765 3_665
O3 Lu4 O4 138.5(7) 3_675 3_665
O2 Lu4 O4 62.8(7) 6_665 1_665
O2 Lu4 O4 73.1(7) 5_665 1_665
O2 Lu4 O4 136.8(8) 4_665 1_665
O3 Lu4 O4 138.5(7) . 1_665
O3 Lu4 O4 67.7(6) 2_765 1_665
O3 Lu4 O4 69.5(6) 3_675 1_665
O4 Lu4 O4 119.99(3) 3_665 1_665
O2 Lu4 O4 73.1(7) 6_665 2_665
O2 Lu4 O4 136.8(8) 5_665 2_665
O2 Lu4 O4 62.8(7) 4_665 2_665
O3 Lu4 O4 69.5(6) . 2_665
O3 Lu4 O4 138.5(7) 2_765 2_665
O3 Lu4 O4 67.7(6) 3_675 2_665
O4 Lu4 O4 119.99(3) 3_665 2_665
O4 Lu4 O4 119.99(2) 1_665 2_665
O2 Lu4 Lu1 135.4(6) 6_665 .
O2 Lu4 Lu1 95.2(5) 5_665 .
O2 Lu4 Lu1 55.7(5) 4_665 .
O3 Lu4 Lu1 39.6(4) . .
O3 Lu4 Lu1 92.4(4) 2_765 .
O3 Lu4 Lu1 119.3(4) 3_675 .
O4 Lu4 Lu1 38.8(4) 3_665 .
O4 Lu4 Lu1 157.4(4) 1_665 .
O4 Lu4 Lu1 81.9(4) 2_665 .
O2 Lu4 Lu1 95.2(5) 6_665 2_765
O2 Lu4 Lu1 55.7(6) 5_665 2_765
O2 Lu4 Lu1 135.4(6) 4_665 2_765
O3 Lu4 Lu1 119.3(4) . 2_765
O3 Lu4 Lu1 39.6(4) 2_765 2_765
O3 Lu4 Lu1 92.4(4) 3_675 2_765
O4 Lu4 Lu1 81.9(4) 3_665 2_765
O4 Lu4 Lu1 38.8(4) 1_665 2_765
O4 Lu4 Lu1 157.4(4) 2_665 2_765
Lu1 Lu4 Lu1 118.61(2) . 2_765
O2 Lu4 Lu1 55.7(5) 6_665 3_675
O2 Lu4 Lu1 135.4(6) 5_665 3_675
O2 Lu4 Lu1 95.2(5) 4_665 3_675
O3 Lu4 Lu1 92.4(4) . 3_675
O3 Lu4 Lu1 119.3(4) 2_765 3_675
O3 Lu4 Lu1 39.6(4) 3_675 3_675
O4 Lu4 Lu1 157.4(4) 3_665 3_675
O4 Lu4 Lu1 81.9(4) 1_665 3_675
O4 Lu4 Lu1 38.8(4) 2_665 3_675
Lu1 Lu4 Lu1 118.61(2) . 3_675
Lu1 Lu4 Lu1 118.61(2) 2_765 3_675
Lu2 O1 Lu1 105.7(7) . .
Lu2 O1 Lu1 105.2(7) . 2_655
Lu1 O1 Lu1 97.4(8) . 2_655
C1 O2 Lu4 145.0(17) . 4_664
Lu1 O3 Lu2 106.9(7) . 2_665
Lu1 O3 Lu4 99.3(8) . .
Lu2 O3 Lu4 107.9(7) 2_665 .
Lu1 O4 Lu2 109.7(9) 2_655 .
Lu1 O4 Lu4 98.0(6) 2_655 1_445
Lu2 O4 Lu4 107.3(8) . 1_445
Lu1 O5 Lu2 105.1(7) . 2_665
Lu1 O5 Lu2 103.8(7) . .
Lu2 O5 Lu2 102.8(9) 2_665 .
C1 O6 Lu2 136.9(16) . .
Lu3 O7 Lu2 105.2(7) 4_664 .
Lu3 O7 Lu2 104.1(7) 4_664 3_565
Lu2 O7 Lu2 108.0(9) . 3_565
Lu3 O9 Lu1 112.2(9) . 3_665
Lu3 O9 Lu1 112.2(9) . 2_655
Lu1 O9 Lu1 106.6(10) 3_665 2_655
Lu3 O9 Lu1 112.2(9) . .
Lu1 O9 Lu1 106.6(10) 3_665 .
Lu1 O9 Lu1 106.6(10) 2_655 .
O8 C1 O2 117(3) . .
O8 C1 O6 122(3) . .
O2 C1 O6 121(2) . .
C1 O8 Lu1 116(2) . 4_664
C1 O8 Lu3 134(2) . 4_664
Lu1 O8 Lu3 102.0(9) 4_664 4_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O9 2.204(14) .
Lu1 O4 2.273(17) 3_665
Lu1 O5 2.302(17) .
Lu1 O8 2.31(3) 4_665
Lu1 O3 2.316(18) .
Lu1 O1 2.345(19) .
Lu1 O1 2.358(19) 3_665
Lu1 Lu1 3.5342(18) 2_655
Lu1 Lu1 3.5342(18) 3_665
Lu1 Lu4 3.5887(12) .
Lu1 Lu3 3.608(3) .
Lu1 Lu2 3.7175(17) 3_665
Lu2 O4 2.27(2) .
Lu2 O7 2.316(19) .
Lu2 O6 2.32(2) .
Lu2 O1 2.321(17) .
Lu2 O3 2.340(16) 3_565
Lu2 O7 2.35(2) 2_665
Lu2 O5 2.407(19) 3_565
Lu2 O5 2.423(19) .
Lu2 Lu3 3.673(3) 4_664
Lu2 Lu1 3.7175(17) 2_655
Lu2 Lu1 3.7399(16) 3_565
Lu3 O9 2.14(4) .
Lu3 O7 2.31(2) 6_655
Lu3 O7 2.31(2) 4_665
Lu3 O7 2.31(2) 5
Lu3 O8 2.33(2) 6_655
Lu3 O8 2.33(2) 5
Lu3 O8 2.33(2) 4_665
Lu3 Lu1 3.608(3) 2_655
Lu3 Lu1 3.608(3) 3_665
Lu3 Lu2 3.673(3) 6_655
Lu3 Lu2 3.673(3) 4_665
Lu4 O2 2.31(2) 6_665
Lu4 O2 2.31(2) 5_665
Lu4 O2 2.31(2) 4_665
Lu4 O3 2.39(2) .
Lu4 O3 2.393(19) 2_765
Lu4 O3 2.393(19) 3_675
Lu4 O4 2.477(16) 3_665
Lu4 O4 2.477(16) 1_665
Lu4 O4 2.477(16) 2_665
Lu4 Lu1 3.5887(12) 2_765
Lu4 Lu1 3.5887(12) 3_675
O1 Lu1 2.358(19) 2_655
O2 C1 1.25(3) .
O2 Lu4 2.31(2) 4_664
O3 Lu2 2.340(16) 2_665
O4 Lu1 2.273(17) 2_655
O4 Lu4 2.477(16) 1_445
O5 Lu2 2.407(19) 2_665
O6 C1 1.26(4) .
O7 Lu3 2.31(2) 4_664
O7 Lu2 2.35(2) 3_565
O9 Lu1 2.204(14) 3_665
O9 Lu1 2.204(14) 2_655
C1 O8 1.23(3) .
O8 Lu1 2.31(3) 4_664
O8 Lu3 2.33(2) 4_664
