#------------------------------------------------------------------------------
#$Date: 2021-01-26 01:51:46 +0200 (Tue, 26 Jan 2021) $
#$Revision: 261202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135546.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_4135546
loop_
_publ_author_name
'Lv, Xiu-Liang'
'Feng, Liang'
'Xie, Lin-Hua'
'He, Tao'
'Wu, Wei'
'Wang, Kun-Yu'
'Si, Guangrui'
'Wang, Bin'
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Linker Desymmetrization: Access to a Series of Rare-Earth
 Tetracarboxylate Frameworks with Eight-Connected Hexanuclear Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11546
_journal_year                    2021
_chemical_formula_sum            'C168 H84 N3 O47 Y9'
_chemical_formula_weight         3696.57
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   25.8315(2)
_cell_length_b                   25.8315(2)
_cell_length_c                   18.5628(3)
_cell_measurement_reflns_used    19980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6290
_cell_measurement_theta_min      4.1460
_cell_volume                     10726.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1688
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66868
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.222
_diffrn_reflns_theta_min         3.952
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    0.572
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_refine_diff_density_max         2.413
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     457
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3528
_reflns_number_total             4048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11546_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4135546
_shelx_shelxl_version_number     2018/1
_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'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.000000 0.1914(3) 0.6272(6) 0.120(3) Uani 1 2 d S TU P . .
C2 C 1.000000 0.2427(3) 0.6645(5) 0.159(5) Uani 1 2 d DS TU P . .
C3 C 1.0401(6) 0.2692(6) 0.7210(7) 0.185(7) Uani 0.5 1 d D U P . .
H3 H 1.066616 0.256007 0.732469 0.222 Uiso 0.5 1 calc R U P . .
C4 C 1.0409(9) 0.3165(8) 0.7618(9) 0.216(7) Uani 0.5 1 d D U P . .
C5 C 1.000000 0.3323(6) 0.7437(9) 0.238(7) Uani 1 2 d DS TU P . .
C6 C 0.9594(8) 0.3067(8) 0.6887(9) 0.208(7) Uani 0.5 1 d D U P . .
H6 H 0.932059 0.319104 0.678642 0.249 Uiso 0.5 1 calc R U P . .
C7 C 0.9601(7) 0.2616(7) 0.6483(9) 0.206(7) Uani 0.5 1 d D U P . .
H7 H 0.933555 0.244190 0.610226 0.247 Uiso 0.5 1 calc R U P . .
C8 C 1.000000 0.3821(5) 0.7628(8) 0.257(7) Uani 1 2 d DS TU P . .
H8 H 0.975322 0.392998 0.738728 0.309 Uiso 0.5 1 calc R U P . .
C12 C 1.000000 0.500000 0.8152(9) 0.163(9) Uani 0.5 4 d DS TU P . .
H12 H 1.000000 0.500000 0.765080 0.195 Uiso 0.5 4 calc R U P . .
C13 C 1.0216(7) 0.4664(6) 0.8510(6) 0.190(7) Uani 0.5 1 d D U P . .
C14 C 1.0207(7) 0.4658(5) 0.9273(5) 0.180(7) Uani 0.5 1 d D U P . .
C15 C 1.000000 0.500000 0.9634(7) 0.198(7) Uani 1 4 d DS TU P . .
N1 N 1.0254(18) 0.4438(14) 1.000000 0.164(9) Uani 0.25 2 d DS TU P . .
C16 C 1.0435(17) 0.3962(14) 1.000000 0.123(10) Uani 0.25 2 d DS TU P . .
H16A H 1.045408 0.384719 0.951299 0.185 Uiso 0.125 1 calc R U P . .
H16B H 1.081988 0.411756 1.022296 0.185 Uiso 0.125 1 calc R U P . .
H16C H 1.014518 0.361890 1.026405 0.185 Uiso 0.125 1 calc R U P . .
O1 O 1.000000 0.10572(17) 0.500000 0.0593(13) Uani 1 4 d S TU P . .
O2 O 1.000000 0.000000 0.5703(4) 0.0303(14) Uani 1 12 d S TU P . .
O3 O 0.9634(3) 0.0366(3) 0.7213(6) 0.136(5) Uani 0.5 2 d S TU P . .
O4 O 0.95017(2) 0.04983(2) 0.60463(6) 0.0623(4) Uani 0.5 2 d S TU P . .
O5 O 1.0460(4) 0.2128(4) 0.5798(5) 0.109(3) Uani 0.5 1 d . U P . .
O6 O 0.9649(4) 0.1401(4) 0.6359(5) 0.110(2) Uani 0.5 1 d . U P . .
Y1 Y 0.95017(2) 0.04983(2) 0.60463(6) 0.0623(4) Uani 0.5 2 d S TU P . .
Y2 Y 0.91134(3) 0.08866(3) 0.500000 0.0669(5) Uani 0.5 4 d S TU P . .
C10 C 1.0735(10) 0.3997(9) 0.8419(12) 0.255(8) Uani 0.5 1 d D U P . .
H10 H 1.097309 0.420629 0.881002 0.306 Uiso 0.5 1 calc R U P . .
C9 C 1.0353(9) 0.4168(9) 0.8166(11) 0.238(8) Uani 0.5 1 d D U P . .
C11 C 1.0800(10) 0.3550(9) 0.8154(12) 0.254(8) Uani 0.5 1 d D U P . .
H11 H 1.110578 0.349239 0.832431 0.305 Uiso 0.5 1 calc R U P . .
O7 O 0.8568(4) 0.1432(4) 0.500000 0.169(8) Uani 0.5 4 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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
O6 C1 O6 83.2(11) . 24_765 ?
O6 C1 O5 124.8(9) . . ?
O6 C1 O5 64.0(7) 24_765 . ?
O6 C1 O5 64.0(7) . 24_765 ?
O6 C1 O5 124.8(9) 24_765 24_765 ?
O5 C1 O5 98.9(11) . 24_765 ?
O6 C1 C2 126.1(6) . . ?
O6 C1 C2 126.1(6) 24_765 . ?
O5 C1 C2 109.1(6) . . ?
O5 C1 C2 109.1(6) 24_765 . ?
C7 C2 C7 80.8(17) 24_765 . ?
C7 C2 C3 70.0(10) 24_765 . ?
C7 C2 C3 119.6(8) . . ?
C7 C2 C3 119.6(8) 24_765 24_765 ?
C7 C2 C3 70.0(10) . 24_765 ?
C3 C2 C3 80.2(12) . 24_765 ?
C7 C2 C1 123.1(6) 24_765 . ?
C7 C2 C1 123.1(6) . . ?
C3 C2 C1 117.2(6) . . ?
C3 C2 C1 117.2(6) 24_765 . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C11 110.7(8) . . ?
C5 C4 C3 116.6(8) . . ?
C11 C4 C3 132.4(11) . . ?
C5 C4 C6 55.4(8) . 24_765 ?
C11 C4 C6 115.7(17) . 24_765 ?
C3 C4 C6 88.5(10) . 24_765 ?
C5 C4 C4 47.4(11) . 24_765 ?
C11 C4 C4 128.3(12) . 24_765 ?
C3 C4 C4 89.3(9) . 24_765 ?
C6 C4 C4 89.8(12) 24_765 24_765 ?
C4 C5 C4 85(2) 24_765 . ?
C4 C5 C8 127.0(7) 24_765 . ?
C4 C5 C8 127.0(7) . . ?
C4 C5 C6 70.6(12) 24_765 . ?
C4 C5 C6 124.2(8) . . ?
C8 C5 C6 107.2(12) . . ?
C4 C5 C6 124.2(8) 24_765 24_765 ?
C4 C5 C6 70.6(12) . 24_765 ?
C8 C5 C6 107.2(12) . 24_765 ?
C6 C5 C6 82.8(19) . 24_765 ?
C5 C6 C7 118.5(9) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.3(9) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
C5 C8 H8 119.6 . . ?
C9 C8 H8 78.3(12) . 24_765 ?
C5 C8 H8 119.6(7) . 24_765 ?
H8 C8 H8 72.8 . 24_765 ?
C13 C12 C13 123.8(9) 4_765 . ?
C13 C12 H12 118.1 4_765 . ?
C13 C12 H12 118.1 . . ?
C13 C13 C12 70.0(7) 24_765 . ?
C13 C13 C14 89.2(6) 24_765 . ?
C12 C13 C14 117.9(6) . . ?
C13 C13 C9 100.9(9) 24_765 . ?
C12 C13 C9 127.6(8) . . ?
C14 C13 C9 113.2(9) . . ?
C13 C13 C14 56.2(8) 24_765 24_765 ?
C12 C13 C14 101.7(9) . 24_765 ?
C14 C13 C14 33.0(10) . 24_765 ?
C9 C13 C14 115.5(12) . 24_765 ?
C13 C13 C9 51.3(6) 24_765 24_765 ?
C12 C13 C9 102.7(10) . 24_765 ?
C14 C13 C9 107.6(9) . 24_765 ?
C9 C13 C9 49.5(13) . 24_765 ?
C14 C13 C9 84.9(10) 24_765 24_765 ?
C14 C14 C15 70.8(6) 24_765 . ?
C14 C14 C13 90.8(6) 24_765 . ?
C15 C14 C13 118.5(6) . . ?
C14 C14 N1 94.1(15) 24_765 . ?
C15 C14 N1 86.4(11) . . ?
C13 C14 N1 154.7(10) . . ?
C14 C14 C13 56.2(8) 24_765 24_765 ?
C15 C14 C13 102.1(9) . 24_765 ?
C13 C14 C13 34.6(10) . 24_765 ?
N1 C14 C13 142.3(16) . 24_765 ?
C14 C14 N1 55.3(13) 24_765 9_767 ?
C15 C14 N1 75.1(10) . 9_767 ?
C13 C14 N1 138.9(13) . 9_767 ?
N1 C14 N1 39(3) . 9_767 ?
C13 C14 N1 107.6(16) 24_765 9_767 ?
C15 C15 C14 118.4(4) 13_767 21 ?
C15 C15 C14 118.4(4) 13_767 24_765 ?
C14 C15 C14 123.3(9) 21 24_765 ?
C15 C15 C14 118.4(4) 13_767 . ?
C14 C15 C14 109.4(10) 21 . ?
C14 C15 C14 38.4(13) 24_765 . ?
C15 C15 C14 118.4(4) 13_767 4_765 ?
C14 C15 C14 38.4(13) 21 4_765 ?
C14 C15 C14 109.4(10) 24_765 4_765 ?
C14 C15 C14 123.3(9) . 4_765 ?
C14 N1 C14 129.4(19) 16_557 . ?
C14 N1 C16 115.1(10) 16_557 . ?
C14 N1 C16 115.1(10) . . ?
C14 N1 C14 30.7(11) 16_557 9_767 ?
C14 N1 C14 119(2) . 9_767 ?
C16 N1 C14 119.1(14) . 9_767 ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C16 H16A 109.47(10) . 16_557 ?
H16A C16 H16A 140.7 . 16_557 ?
H16B C16 H16A 61.4 . 16_557 ?
H16C C16 H16A 51.1 . 16_557 ?
N1 C16 H16B 109.5(18) . 16_557 ?
H16A C16 H16B 61.4 . 16_557 ?
H16B C16 H16B 51.1 . 16_557 ?
H16C C16 H16B 140.7 . 16_557 ?
H16A C16 H16B 109.5 16_557 16_557 ?
N1 C16 H16C 109.5(17) . 16_557 ?
H16A C16 H16C 51.1 . 16_557 ?
H16B C16 H16C 140.7 . 16_557 ?
H16C C16 H16C 61.4 . 16_557 ?
H16A C16 H16C 109.5 16_557 16_557 ?
H16B C16 H16C 109.5 16_557 16_557 ?
Y2 O1 Y2 140.9(2) 14_666 . ?
Y2 O1 Y1 70.79(3) 14_666 14_666 ?
Y2 O1 Y1 123.665(18) . 14_666 ?
Y2 O1 Y1 123.665(18) 14_666 . ?
Y2 O1 Y1 70.79(3) . . ?
Y1 O1 Y1 140.7(2) 14_666 . ?
Y1 O2 Y1 112.75(14) 3_765 2_645 ?
Y1 O2 Y1 57.47(5) 3_765 4_755 ?
Y1 O2 Y1 57.47(5) 2_645 4_755 ?
Y1 O2 Y1 112.75(14) 3_765 . ?
Y1 O2 Y1 112.75(14) 2_645 . ?
Y1 O2 Y1 148.1(3) 4_755 . ?
O3 O3 O3 119.997(2) 6_545 5_665 ?
O3 O3 Y1 97.56(18) 6_545 . ?
O3 O3 Y1 97.56(18) 5_665 . ?
O6 O5 C1 51.9(6) 24_765 . ?
O6 O5 Y2 100.3(6) 24_765 14_666 ?
C1 O5 Y2 139.1(6) . 14_666 ?
C1 O6 O5 64.1(8) . 24_765 ?
C1 O6 O6 48.4(5) . 24_765 ?
O5 O6 O6 100.3(6) 24_765 24_765 ?
C1 O6 Y1 139.8(7) . . ?
O5 O6 Y1 111.1(6) 24_765 . ?
O6 O6 Y1 98.4(2) 24_765 . ?
C1 O6 Y2 108.7(9) . . ?
O5 O6 Y2 52.0(5) 24_765 . ?
O6 O6 Y2 114.71(18) 24_765 . ?
Y1 O6 Y2 59.9(2) . . ?
O4 Y1 O4 120.000(1) 6_545 5_665 ?
O4 Y1 O3 82.44(18) 6_545 . ?
O4 Y1 O3 82.44(18) 5_665 . ?
O4 Y1 O6 154.2(2) 6_545 . ?
O4 Y1 O6 81.6(2) 5_665 . ?
O3 Y1 O6 87.1(4) . . ?
O4 Y1 O6 81.6(2) 6_545 19_665 ?
O4 Y1 O6 154.2(2) 5_665 19_665 ?
O3 Y1 O6 87.1(4) . 19_665 ?
O6 Y1 O6 74.4(5) . 19_665 ?
O4 Y1 O2 61.27(3) 6_545 . ?
O4 Y1 O2 61.27(3) 5_665 . ?
O3 Y1 O2 90.7(4) . . ?
O6 Y1 O2 142.7(2) . . ?
O6 Y1 O2 142.7(2) 19_665 . ?
O4 Y1 O1 62.05(3) 6_545 15_546 ?
O4 Y1 O1 121.72(9) 5_665 15_546 ?
O3 Y1 O1 143.41(10) . 15_546 ?
O6 Y1 O1 121.0(3) . 15_546 ?
O6 Y1 O1 79.7(3) 19_665 15_546 ?
O2 Y1 O1 80.23(17) . 15_546 ?
O4 Y1 O1 121.72(9) 6_545 . ?
O4 Y1 O1 62.05(3) 5_665 . ?
O3 Y1 O1 143.41(10) . . ?
O6 Y1 O1 79.7(3) . . ?
O6 Y1 O1 121.0(3) 19_665 . ?
O2 Y1 O1 80.23(17) . . ?
O1 Y1 O1 70.08(9) 15_546 . ?
O4 Y1 Y2 109.471(12) 6_545 . ?
O4 Y1 Y2 109.471(12) 5_665 . ?
O3 Y1 Y2 153.4(4) . . ?
O6 Y1 Y2 72.0(3) . . ?
O6 Y1 Y2 72.0(3) 19_665 . ?
O2 Y1 Y2 115.86(17) . . ?
O1 Y1 Y2 49.70(6) 15_546 . ?
O1 Y1 Y2 49.70(6) . . ?
O4 Y1 O6 163.8(2) 6_545 24_765 ?
O4 Y1 O6 49.42(18) 5_665 24_765 ?
O3 Y1 O6 83.7(3) . 24_765 ?
O6 Y1 O6 32.2(4) . 24_765 ?
O6 Y1 O6 106.09(16) 19_665 24_765 ?
O2 Y1 O6 110.63(18) . 24_765 ?
O1 Y1 O6 132.7(2) 15_546 24_765 ?
O1 Y1 O6 67.1(2) . 24_765 ?
Y2 Y1 O6 86.7(2) . 24_765 ?
O4 Y1 O6 49.42(18) 6_545 6_545 ?
O4 Y1 O6 163.8(2) 5_665 6_545 ?
O3 Y1 O6 83.7(3) . 6_545 ?
O6 Y1 O6 106.09(16) . 6_545 ?
O6 Y1 O6 32.2(4) 19_665 6_545 ?
O2 Y1 O6 110.63(18) . 6_545 ?
O1 Y1 O6 67.1(2) 15_546 6_545 ?
O1 Y1 O6 132.7(2) . 6_545 ?
Y2 Y1 O6 86.7(2) . 6_545 ?
O6 Y1 O6 136.8(4) 24_765 6_545 ?
O4 Y1 Y1 90.0 6_545 3_765 ?
O4 Y1 Y1 30.000(1) 5_665 3_765 ?
O3 Y1 Y1 76.8(3) . 3_765 ?
O6 Y1 Y1 110.5(2) . 3_765 ?
O6 Y1 Y1 162.7(3) 19_665 3_765 ?
O2 Y1 Y1 33.63(7) . 3_765 ?
O1 Y1 Y1 109.66(10) 15_546 3_765 ?
O1 Y1 Y1 76.25(7) . 3_765 ?
Y2 Y1 Y1 125.26(2) . 3_765 ?
O6 Y1 Y1 78.65(18) 24_765 3_765 ?
O6 Y1 Y1 137.14(19) 6_545 3_765 ?
O1 Y2 O1 80.9(2) . 15_546 ?
O1 Y2 O5 134.8(3) . 15_546 ?
O1 Y2 O5 79.7(2) 15_546 15_546 ?
O1 Y2 O5 79.7(2) . 24_765 ?
O1 Y2 O5 134.8(3) 15_546 24_765 ?
O5 Y2 O5 139.5(5) 15_546 24_765 ?
O1 Y2 O5 134.8(3) . 6_545 ?
O1 Y2 O5 79.7(2) 15_546 6_545 ?
O5 Y2 O5 80.5(5) 15_546 6_545 ?
O5 Y2 O5 85.8(5) 24_765 6_545 ?
O1 Y2 O5 79.7(2) . 9_766 ?
O1 Y2 O5 134.8(3) 15_546 9_766 ?
O5 Y2 O5 85.8(5) 15_546 9_766 ?
O5 Y2 O5 80.5(5) 24_765 9_766 ?
O5 Y2 O5 139.5(5) 6_545 9_766 ?
O1 Y2 O7 139.55(12) . . ?
O1 Y2 O7 139.55(12) 15_546 . ?
O5 Y2 O7 69.8(2) 15_546 . ?
O5 Y2 O7 69.8(2) 24_765 . ?
O5 Y2 O7 69.8(2) 6_545 . ?
O5 Y2 O7 69.8(2) 9_766 . ?
O1 Y2 O4 59.51(7) . 16_556 ?
O1 Y2 O4 59.51(7) 15_546 16_556 ?
O5 Y2 O4 75.5(2) 15_546 16_556 ?
O5 Y2 O4 135.4(2) 24_765 16_556 ?
O5 Y2 O4 135.4(2) 6_545 16_556 ?
O5 Y2 O4 75.5(2) 9_766 16_556 ?
O7 Y2 O4 131.81(3) . 16_556 ?
O1 Y2 Y1 59.51(7) . . ?
O1 Y2 Y1 59.51(7) 15_546 . ?
O5 Y2 Y1 135.4(2) 15_546 . ?
O5 Y2 Y1 75.5(2) 24_765 . ?
O5 Y2 Y1 75.5(2) 6_545 . ?
O5 Y2 Y1 135.4(2) 9_766 . ?
O7 Y2 Y1 131.81(3) . . ?
O4 Y2 Y1 96.38(6) 16_556 . ?
O1 Y2 O6 71.37(17) . . ?
O1 Y2 O6 107.1(2) 15_546 . ?
O5 Y2 O6 153.7(3) 15_546 . ?
O5 Y2 O6 27.7(3) 24_765 . ?
O5 Y2 O6 76.0(3) 6_545 . ?
O5 Y2 O6 104.6(3) 9_766 . ?
O7 Y2 O6 90.94(17) . . ?
O4 Y2 O6 130.21(17) 16_556 . ?
Y1 Y2 O6 48.13(19) . . ?
O1 Y2 O6 107.1(2) . 10_666 ?
O1 Y2 O6 71.37(17) 15_546 10_666 ?
O5 Y2 O6 27.7(3) 15_546 10_666 ?
O5 Y2 O6 153.7(3) 24_765 10_666 ?
O5 Y2 O6 104.6(3) 6_545 10_666 ?
O5 Y2 O6 76.0(3) 9_766 10_666 ?
O7 Y2 O6 90.94(17) . 10_666 ?
O4 Y2 O6 48.14(19) 16_556 10_666 ?
Y1 Y2 O6 130.21(17) . 10_666 ?
O6 Y2 O6 178.1(3) . 10_666 ?
C9 C10 C11 125.4(10) . . ?
C9 C10 H10 117.3 . . ?
C11 C10 H10 117.3 . . ?
C8 C9 C10 113.7(9) . . ?
C8 C9 C9 54.1(10) . 24_765 ?
C10 C9 C9 129.2(16) . 24_765 ?
C8 C9 C13 118.4(10) . . ?
C10 C9 C13 127.2(10) . . ?
C9 C9 C13 79.1(9) 24_765 . ?
C8 C9 C13 95.7(11) . 24_765 ?
C10 C9 C13 141.4(17) . 24_765 ?
C9 C9 C13 51.3(6) 24_765 24_765 ?
C13 C9 C13 27.8(9) . 24_765 ?
C8 C9 H8 38.2(5) . 24_765 ?
C10 C9 H8 121.2(16) . 24_765 ?
C9 C9 H8 80.7(9) 24_765 24_765 ?
C13 C9 H8 105.0(10) . 24_765 ?
C13 C9 H8 97.4(9) 24_765 24_765 ?
C10 C11 C4 120.8(10) . . ?
C10 C11 H11 119.6 . . ?
C4 C11 H11 119.6 . . ?
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
C1 O6 1.184(10) . ?
C1 O6 1.184(10) 24_765 ?
C1 O5 1.354(11) . ?
C1 O5 1.354(11) 24_765 ?
C1 C2 1.495(11) . ?
C2 C7 1.375(11) 24_765 ?
C2 C7 1.375(11) . ?
C2 C3 1.391(11) . ?
C2 C3 1.391(11) 24_765 ?
C3 C4 1.427(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(11) . ?
C4 C11 1.412(12) . ?
C4 C6 1.57(2) 24_765 ?
C4 C4 1.83(4) 24_765 ?
C5 C8 1.335(11) . ?
C5 C6 1.373(11) . ?
C5 C6 1.373(11) 24_765 ?
C6 C7 1.393(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.347(12) . ?
C8 H8 0.9300 . ?
C8 H8 0.9300 24_765 ?
C12 C13 1.412(10) 4_765 ?
C12 C13 1.412(10) . ?
C12 H12 0.9300 . ?
C13 C13 0.97(3) 24_765 ?
C13 C14 1.416(10) . ?
C13 C9 1.621(13) . ?
C13 C14 1.70(2) 24_765 ?
C13 C9 2.04(2) 24_765 ?
C14 C14 0.93(3) 24_765 ?
C14 C15 1.411(10) . ?
C14 N1 1.493(14) . ?
C14 N1 1.81(3) 9_767 ?
C15 C15 1.36(2) 13_767 ?
N1 C16 1.518(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 16_557 ?
C16 H16B 0.9600 16_557 ?
C16 H16C 0.9599 16_557 ?
O1 Y2 2.1047(19) 14_666 ?
O1 Y2 2.1047(19) . ?
O1 Y1 2.3780(18) 14_666 ?
O1 Y1 2.3780(18) . ?
O2 Y1 2.319(2) 3_765 ?
O2 Y1 2.319(2) 2_645 ?
O2 Y1 2.319(2) 4_755 ?
O2 Y1 2.319(2) . ?
O3 O3 1.638(15) 6_545 ?
O3 O3 1.638(15) 5_665 ?
O3 Y1 2.246(12) . ?
O5 O6 1.353(13) 24_765 ?
O5 Y2 2.293(9) 14_666 ?
O6 O6 1.572(19) 24_765 ?
O6 Y1 2.243(8) . ?
O6 Y2 2.864(10) . ?
Y1 Y2 2.6058(15) . ?
Y1 Y1 3.8615(16) 3_765 ?
Y2 O7 2.440(17) . ?
C10 C9 1.352(12) . ?
C10 C11 1.340(12) . ?
C10 H10 0.9300 . ?
C9 C9 1.58(4) 24_765 ?
C11 H11 0.9300 . ?
