#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:16:44 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002980.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_4002980
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 N0 O25 Y8 Zn0'
_chemical_formula_weight         1227.22
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.4927(9)
_cell_length_b                   9.4927(9)
_cell_length_c                   14.752(3)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4829
_cell_measurement_theta_min      2.4775
_cell_volume                     1151.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.477
_exptl_absorpt_coefficient_mu    21.758
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.540
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.032
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.256
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.60(5)
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1429
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0138P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1153
_reflns_number_total             1429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm9b00068_si_004.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_cell_volume        1151.3(3)
_cod_database_code               4002980
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Y1 Y 0.58908(18) 0.71845(19) 0.23210(10) 0.0078(4) Uani 1 1 d . U .
Y2 Y 0.42970(17) 0.29330(17) 0.14101(11) 0.0081(4) Uani 1 1 d . U .
Y3 Y 0.6667 0.3333 -0.0642(3) 0.0088(5) Uani 1 3 d S TU P
Y4 Y 0.0000 0.0000 0.1107(2) 0.0076(5) Uani 1 3 d S TU P
Br Br 0.6667 0.3333 0.4389(4) 0.0360(8) Uani 1 3 d S TU P
O1 O 0.4910(12) 0.8647(12) 0.1398(8) 0.008(2) Uani 1 1 d . U .
O2 O 0.6347(13) 0.4975(13) 0.2373(8) 0.011(2) Uani 1 1 d . U .
O3 O -0.1919(13) -0.0087(12) 0.2211(7) 0.009(2) Uiso 1 1 d . . .
O4 O 0.7457(13) 0.7644(13) 0.3633(8) 0.012(2) Uiso 1 1 d . . .
O5 O 0.2746(12) 0.0160(12) 0.1100(8) 0.010(2) Uani 1 1 d . U .
O6 O 0.6338(12) 0.4815(13) -0.1752(8) 0.010(2) Uani 1 1 d . U .
O7 O 0.6913(14) 0.1183(14) -0.0198(8) 0.018(3) Uani 1 1 d . U .
O8 O 0.1693(14) 0.2009(15) 0.0055(8) 0.018(3) Uani 1 1 d . U .
O9 O 0.6667 0.3333 0.0868(13) 0.022(6) Uiso 1 3 d S . P
C1 C 0.2768(17) 0.2459(17) -0.0522(11) 0.010(3) 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'
Y Y -2.7962 3.5667 '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'
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
O5 Y1 O4 108.1(4) 3_665 .
O5 Y1 O2 69.8(4) 3_665 .
O4 Y1 O2 75.9(4) . .
O5 Y1 O6 149.8(4) 3_665 5_565
O4 Y1 O6 80.0(4) . 5_565
O2 Y1 O6 139.5(4) . 5_565
O5 Y1 O3 73.7(4) 3_665 1_665
O4 Y1 O3 74.1(4) . 1_665
O2 Y1 O3 121.6(4) . 1_665
O6 Y1 O3 81.1(3) 5_565 1_665
O5 Y1 O1 81.0(4) 3_665 3_565
O4 Y1 O1 144.0(4) . 3_565
O2 Y1 O1 75.1(3) . 3_565
O6 Y1 O1 109.9(4) 5_565 3_565
O3 Y1 O1 140.4(4) 1_665 3_565
O5 Y1 O6 138.9(4) 3_665 4_665
O4 Y1 O6 84.5(4) . 4_665
O2 Y1 O6 76.2(4) . 4_665
O6 Y1 O6 69.5(5) 5_565 4_665
O3 Y1 O6 146.3(4) 1_665 4_665
O1 Y1 O6 68.3(3) 3_565 4_665
O5 Y1 O1 87.7(4) 3_665 .
O4 Y1 O1 137.9(4) . .
O2 Y1 O1 145.3(5) . .
O6 Y1 O1 69.1(3) 5_565 .
O3 Y1 O1 73.5(3) 1_665 .
O1 Y1 O1 75.4(5) 3_565 .
O6 Y1 O1 109.1(3) 4_665 .
O5 Y1 Y3 174.5(2) 3_665 4_665
O4 Y1 Y3 70.8(3) . 4_665
O2 Y1 Y3 104.7(3) . 4_665
O6 Y1 Y3 35.8(3) 5_565 4_665
O3 Y1 Y3 110.8(3) 1_665 4_665
O1 Y1 Y3 96.7(3) 3_565 4_665
O6 Y1 Y3 36.1(2) 4_665 4_665
O1 Y1 Y3 96.7(3) . 4_665
O5 Y1 Y2 35.6(3) 3_665 3_665
O4 Y1 Y2 82.6(3) . 3_665
O2 Y1 Y2 37.6(3) . 3_665
O6 Y1 Y2 161.9(3) 5_565 3_665
O3 Y1 Y2 89.5(2) 1_665 3_665
O1 Y1 Y2 87.2(3) 3_565 3_665
O6 Y1 Y2 113.7(2) 4_665 3_665
O1 Y1 Y2 123.0(3) . 3_665
Y3 Y1 Y2 139.59(5) 4_665 3_665
O5 Y1 Y2 70.2(2) 3_665 .
O4 Y1 Y2 111.7(3) . .
O2 Y1 Y2 37.9(3) . .
O6 Y1 Y2 135.1(2) 5_565 .
O3 Y1 Y2 143.4(3) 1_665 .
O1 Y1 Y2 37.3(2) 3_565 .
O6 Y1 Y2 68.9(3) 4_665 .
O1 Y1 Y2 110.3(3) . .
Y3 Y1 Y2 104.99(4) 4_665 .
Y2 Y1 Y2 57.15(5) 3_665 .
O5 Y1 Y2 80.8(2) 3_665 2_665
O4 Y1 Y2 105.7(3) . 2_665
O2 Y1 Y2 149.1(3) . 2_665
O6 Y1 Y2 69.0(3) 5_565 2_665
O3 Y1 Y2 36.6(3) 1_665 2_665
O1 Y1 Y2 110.1(3) 3_565 2_665
O6 Y1 Y2 134.5(2) 4_665 2_665
O1 Y1 Y2 37.1(2) . 2_665
Y3 Y1 Y2 104.76(4) 4_665 2_665
Y2 Y1 Y2 111.53(6) 3_665 2_665
Y2 Y1 Y2 137.99(6) . 2_665
O9 Y2 O5 97.8(3) . .
O9 Y2 O3 163.6(4) . 3
O5 Y2 O3 72.5(4) . 3
O9 Y2 O1 119.6(3) . 3_565
O5 Y2 O1 133.6(3) . 3_565
O3 Y2 O1 75.5(3) 3 3_565
O9 Y2 O7 70.9(6) . 3_665
O5 Y2 O7 81.6(4) . 3_665
O3 Y2 O7 119.1(4) 3 3_665
O1 Y2 O7 85.7(4) 3_565 3_665
O9 Y2 O2 74.9(4) . 2_655
O5 Y2 O2 68.4(4) . 2_655
O3 Y2 O2 89.1(4) 3 2_655
O1 Y2 O2 143.4(5) 3_565 2_655
O7 Y2 O2 130.3(4) 3_665 2_655
O9 Y2 O2 74.6(5) . .
O5 Y2 O2 145.7(4) . .
O3 Y2 O2 105.7(4) 3 .
O1 Y2 O2 75.4(4) 3_565 .
O7 Y2 O2 124.7(4) 3_665 .
O2 Y2 O2 77.3(5) 2_655 .
O9 Y2 Y2 36.0(3) . 2_655
O5 Y2 Y2 73.4(3) . 2_655
O3 Y2 Y2 127.7(3) 3 2_655
O1 Y2 Y2 152.2(2) 3_565 2_655
O7 Y2 Y2 93.3(3) 3_665 2_655
O2 Y2 Y2 41.3(3) 2_655 2_655
O2 Y2 Y2 82.5(3) . 2_655
O9 Y2 Y2 36.0(3) . 3_665
O5 Y2 Y2 132.0(3) . 3_665
O3 Y2 Y2 146.7(3) 3 3_665
O1 Y2 Y2 92.2(2) 3_565 3_665
O7 Y2 Y2 89.9(3) 3_665 3_665
O2 Y2 Y2 82.7(3) 2_655 3_665
O2 Y2 Y2 41.0(3) . 3_665
Y2 Y2 Y2 60.0 2_655 3_665
O9 Y2 Y4 137.3(3) . .
O5 Y2 Y4 43.8(2) . .
O3 Y2 Y4 40.9(3) 3 .
O1 Y2 Y4 90.6(2) 3_565 .
O7 Y2 Y4 83.2(3) 3_665 .
O2 Y2 Y4 99.2(3) 2_655 .
O2 Y2 Y4 146.6(3) . .
Y2 Y2 Y4 116.95(6) 2_655 .
Y2 Y2 Y4 172.40(7) 3_665 .
O9 Y2 Y3 34.5(5) . .
O5 Y2 Y3 87.9(3) . .
O3 Y2 Y3 152.5(3) 3 .
O1 Y2 Y3 107.2(3) 3_565 .
O7 Y2 Y3 36.6(3) 3_665 .
O2 Y2 Y3 101.6(3) 2_655 .
O2 Y2 Y3 101.3(3) . .
Y2 Y2 Y3 60.58(4) 2_655 .
Y2 Y2 Y3 60.58(4) 3_665 .
Y4 Y2 Y3 111.83(9) . .
O9 Y2 Y1 96.70(17) . 2_655
O5 Y2 Y1 34.9(3) . 2_655
O3 Y2 Y1 67.7(3) 3 2_655
O1 Y2 Y1 143.1(3) 3_565 2_655
O7 Y2 Y1 114.3(3) 3_665 2_655
O2 Y2 Y1 36.8(3) 2_655 2_655
O2 Y2 Y1 111.6(3) . 2_655
Y2 Y2 Y1 61.49(5) 2_655 2_655
Y2 Y2 Y1 117.20(4) 3_665 2_655
Y4 Y2 Y1 63.31(5) . 2_655
Y3 Y2 Y1 106.66(4) . 2_655
O9 Y3 O7 73.2(3) . .
O9 Y3 O7 73.2(3) . 2_655
O7 Y3 O7 112.0(3) . 2_655
O9 Y3 O7 73.2(3) . 3_665
O7 Y3 O7 112.0(3) . 3_665
O7 Y3 O7 112.0(3) 2_655 3_665
O9 Y3 O6 135.9(3) . .
O7 Y3 O6 150.6(4) . .
O7 Y3 O6 85.4(4) 2_655 .
O7 Y3 O6 80.3(4) 3_665 .
O9 Y3 O6 135.9(3) . 2_655
O7 Y3 O6 80.3(4) . 2_655
O7 Y3 O6 150.6(4) 2_655 2_655
O7 Y3 O6 85.4(4) 3_665 2_655
O6 Y3 O6 74.1(4) . 2_655
O9 Y3 O6 135.9(3) . 3_665
O7 Y3 O6 85.4(4) . 3_665
O7 Y3 O6 80.3(4) 2_655 3_665
O7 Y3 O6 150.6(4) 3_665 3_665
O6 Y3 O6 74.1(4) . 3_665
O6 Y3 O6 74.1(4) 2_655 3_665
O9 Y3 Y2 34.56(4) . 2_655
O7 Y3 Y2 38.7(3) . 2_655
O7 Y3 Y2 90.1(3) 2_655 2_655
O7 Y3 Y2 93.6(3) 3_665 2_655
O6 Y3 Y2 170.5(3) . 2_655
O6 Y3 Y2 113.0(3) 2_655 2_655
O6 Y3 Y2 113.5(3) 3_665 2_655
O9 Y3 Y2 34.56(4) . 3_665
O7 Y3 Y2 93.6(3) . 3_665
O7 Y3 Y2 38.7(3) 2_655 3_665
O7 Y3 Y2 90.1(3) 3_665 3_665
O6 Y3 Y2 113.5(3) . 3_665
O6 Y3 Y2 170.5(3) 2_655 3_665
O6 Y3 Y2 113.0(3) 3_665 3_665
Y2 Y3 Y2 58.85(7) 2_655 3_665
O9 Y3 Y2 34.56(4) . .
O7 Y3 Y2 90.1(3) . .
O7 Y3 Y2 93.6(3) 2_655 .
O7 Y3 Y2 38.7(3) 3_665 .
O6 Y3 Y2 113.0(3) . .
O6 Y3 Y2 113.5(3) 2_655 .
O6 Y3 Y2 170.5(3) 3_665 .
Y2 Y3 Y2 58.85(7) 2_655 .
Y2 Y3 Y2 58.85(7) 3_665 .
O9 Y3 Y1 143.50(4) . 5_554
O7 Y3 Y1 70.5(3) . 5_554
O7 Y3 Y1 117.8(3) 2_655 5_554
O7 Y3 Y1 124.4(3) 3_665 5_554
O6 Y3 Y1 80.6(3) . 5_554
O6 Y3 Y1 39.0(3) 2_655 5_554
O6 Y3 Y1 37.6(3) 3_665 5_554
Y2 Y3 Y1 108.96(3) 2_655 5_554
Y2 Y3 Y1 145.15(4) 3_665 5_554
Y2 Y3 Y1 147.21(4) . 5_554
O9 Y3 Y1 143.50(4) . 4_664
O7 Y3 Y1 117.8(3) . 4_664
O7 Y3 Y1 124.4(3) 2_655 4_664
O7 Y3 Y1 70.5(3) 3_665 4_664
O6 Y3 Y1 39.0(3) . 4_664
O6 Y3 Y1 37.6(3) 2_655 4_664
O6 Y3 Y1 80.6(3) 3_665 4_664
Y2 Y3 Y1 145.15(4) 2_655 4_664
Y2 Y3 Y1 147.21(4) 3_665 4_664
Y2 Y3 Y1 108.96(3) . 4_664
Y1 Y3 Y1 62.01(7) 5_554 4_664
O8 Y4 O8 81.4(5) . 2
O8 Y4 O8 81.4(5) . 3
O8 Y4 O8 81.4(5) 2 3
O8 Y4 O3 132.0(4) . .
O8 Y4 O3 83.7(4) 2 .
O8 Y4 O3 140.5(4) 3 .
O8 Y4 O3 83.7(4) . 3
O8 Y4 O3 140.5(4) 2 3
O8 Y4 O3 132.0(4) 3 3
O3 Y4 O3 79.5(4) . 3
O8 Y4 O3 140.5(4) . 2
O8 Y4 O3 132.0(4) 2 2
O8 Y4 O3 83.7(4) 3 2
O3 Y4 O3 79.5(4) . 2
O3 Y4 O3 79.5(4) 3 2
O8 Y4 O5 71.6(4) . .
O8 Y4 O5 138.3(4) 2 .
O8 Y4 O5 63.9(4) 3 .
O3 Y4 O5 137.8(4) . .
O3 Y4 O5 68.0(3) 3 .
O3 Y4 O5 69.0(3) 2 .
O8 Y4 O5 138.3(4) . 3
O8 Y4 O5 63.9(4) 2 3
O8 Y4 O5 71.6(4) 3 3
O3 Y4 O5 69.0(3) . 3
O3 Y4 O5 137.8(4) 3 3
O3 Y4 O5 68.0(3) 2 3
O5 Y4 O5 119.998(4) . 3
O8 Y4 O5 63.9(4) . 2
O8 Y4 O5 71.6(4) 2 2
O8 Y4 O5 138.3(4) 3 2
O3 Y4 O5 68.0(3) . 2
O3 Y4 O5 69.0(3) 3 2
O3 Y4 O5 137.8(4) 2 2
O5 Y4 O5 119.999(4) . 2
O5 Y4 O5 119.998(4) 3 2
O8 Y4 Y2 134.8(3) . 3
O8 Y4 Y2 97.3(3) 2 3
O8 Y4 Y2 54.0(3) 3 3
O3 Y4 Y2 92.3(2) . 3
O3 Y4 Y2 118.8(3) 3 3
O3 Y4 Y2 39.7(2) 2 3
O5 Y4 Y2 81.2(2) . 3
O5 Y4 Y2 39.5(2) 3 3
O5 Y4 Y2 157.9(2) 2 3
O8 Y4 Y2 54.0(3) . .
O8 Y4 Y2 134.8(3) 2 .
O8 Y4 Y2 97.3(3) 3 .
O3 Y4 Y2 118.8(3) . .
O3 Y4 Y2 39.7(2) 3 .
O3 Y4 Y2 92.3(2) 2 .
O5 Y4 Y2 39.5(2) . .
O5 Y4 Y2 157.9(2) 3 .
O5 Y4 Y2 81.2(2) 2 .
Y2 Y4 Y2 118.51(3) 3 .
O8 Y4 Y2 97.3(3) . 2
O8 Y4 Y2 54.0(3) 2 2
O8 Y4 Y2 134.8(3) 3 2
O3 Y4 Y2 39.7(2) . 2
O3 Y4 Y2 92.3(2) 3 2
O3 Y4 Y2 118.8(3) 2 2
O5 Y4 Y2 157.9(2) . 2
O5 Y4 Y2 81.2(2) 3 2
O5 Y4 Y2 39.5(2) 2 2
Y2 Y4 Y2 118.51(3) 3 2
Y2 Y4 Y2 118.51(3) . 2
Y2 O1 Y1 104.1(4) 2_665 2_665
Y2 O1 Y1 104.4(4) 2_665 .
Y1 O1 Y1 104.5(5) 2_665 .
Y1 O2 Y2 105.6(4) . 3_665
Y1 O2 Y2 105.3(4) . .
Y2 O2 Y2 97.7(5) 3_665 .
Y2 O3 Y1 106.3(4) 2 1_445
Y2 O3 Y4 99.4(4) 2 .
Y1 O3 Y4 108.5(4) 1_445 .
C1 O4 Y1 137.3(10) 4_665 .
Y1 O5 Y2 109.5(4) 2_655 .
Y1 O5 Y4 107.4(4) 2_655 .
Y2 O5 Y4 96.7(4) . .
Y3 O6 Y1 106.6(4) . 6_654
Y3 O6 Y1 104.8(4) . 4_664
Y1 O6 Y1 106.1(4) 6_654 4_664
C1 O7 Y3 137.7(10) 2_655 .
C1 O7 Y2 111.9(10) 2_655 2_655
Y3 O7 Y2 104.7(5) . 2_655
C1 O8 Y4 148.0(11) . .
Y3 O9 Y2 111.0(5) . 2_655
Y3 O9 Y2 111.0(5) . 3_665
Y2 O9 Y2 107.9(5) 2_655 3_665
Y3 O9 Y2 111.0(5) . .
Y2 O9 Y2 107.9(5) 2_655 .
Y2 O9 Y2 107.9(5) 3_665 .
O8 C1 O4 125.4(15) . 4_664
O8 C1 O7 115.1(15) . 3_665
O4 C1 O7 119.5(14) 4_664 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O5 2.290(11) 3_665
Y1 O4 2.345(13) .
Y1 O2 2.345(11) .
Y1 O6 2.381(11) 5_565
Y1 O3 2.382(10) 1_665
Y1 O1 2.433(11) 3_565
Y1 O6 2.436(11) 4_665
Y1 O1 2.437(11) .
Y1 Y3 3.738(4) 4_665
Y1 Y2 3.774(2) 3_665
Y1 Y2 3.7785(17) .
Y1 Y2 3.790(2) 2_665
Y2 O9 2.234(7) .
Y2 O5 2.330(10) .
Y2 O3 2.355(10) 3
Y2 O1 2.359(10) 3_565
Y2 O7 2.378(12) 3_665
Y2 O2 2.391(12) 2_655
Y2 O2 2.406(12) .
Y2 Y2 3.612(2) 2_655
Y2 Y2 3.612(2) 3_665
Y2 Y4 3.6378(15) .
Y2 Y3 3.676(4) .
Y2 Y1 3.774(2) 2_655
Y3 O9 2.228(19) .
Y3 O7 2.265(12) .
Y3 O7 2.265(12) 2_655
Y3 O7 2.265(12) 3_665
Y3 O6 2.279(11) .
Y3 O6 2.279(11) 2_655
Y3 O6 2.279(11) 3_665
Y3 Y2 3.676(4) 2_655
Y3 Y2 3.676(4) 3_665
Y3 Y1 3.738(4) 5_554
Y3 Y1 3.738(4) 4_664
Y4 O8 2.359(12) .
Y4 O8 2.359(12) 2
Y4 O8 2.359(12) 3
Y4 O3 2.414(11) .
Y4 O3 2.414(11) 3
Y4 O3 2.414(11) 2
Y4 O5 2.534(10) .
Y4 O5 2.534(10) 3
Y4 O5 2.534(10) 2
Y4 Y2 3.6378(15) 3
Y4 Y2 3.6379(15) 2
O1 Y2 2.359(10) 2_665
O1 Y1 2.433(11) 2_665
O2 Y2 2.391(12) 3_665
O3 Y2 2.355(10) 2
O3 Y1 2.382(10) 1_445
O4 C1 1.26(2) 4_665
O5 Y1 2.290(11) 2_655
O6 Y1 2.381(11) 6_654
O6 Y1 2.436(11) 4_664
O7 C1 1.329(17) 2_655
O7 Y2 2.378(12) 2_655
O8 C1 1.230(18) .
O9 Y2 2.234(7) 2_655
O9 Y2 2.234(7) 3_665
C1 O4 1.26(2) 4_664
C1 O7 1.329(17) 3_665
