#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:20:46 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244139.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_7244139
loop_
_publ_author_name
'Park, Jiwon'
'Koo, Jin Young'
'Choi, Hee Cheul'
_publ_section_title
;
 The solvent influenced coordination variation of flexible ligands to
 Y(iii) towards MOF structural diversity
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              846
_journal_page_last               853
_journal_paper_doi               10.1039/D1CE01429C
_journal_volume                  24
_journal_year                    2022
_chemical_formula_sum            'C12 H13 N O7 Y'
_chemical_formula_weight         372.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                115.76(3)
_cell_angle_beta                 105.96(3)
_cell_angle_gamma                95.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6350(15)
_cell_length_b                   10.112(2)
_cell_length_c                   11.216(2)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     727.5(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7014
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       'blunt rod'
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.254
_refine_diff_density_min         -2.627
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1161P)²+0.3779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01429c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7244137--7244142.cif.'
_cod_original_cell_volume        727.5(3)
_cod_database_code               7244139
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
O1SA O 0.5251(3) 0.2092(3) 0.9273(3) 0.0260(5) Uani 1 1 d . . . . .
N1SA N 0.3415(6) -0.0276(7) 0.7993(5) 0.0371(11) Uani 0.776(8) 1 d . . P A 1
C1SA C 0.4732(7) 0.0851(6) 0.8242(5) 0.0317(10) Uani 0.776(8) 1 d . . P A 1
H1SA H 0.531551 0.067328 0.755753 0.038 Uiso 0.776(8) 1 calc R U P A 1
C2SA C 0.2890(10) -0.1733(8) 0.6722(8) 0.0542(17) Uani 0.776(8) 1 d . . P A 1
H2SA H 0.153901 -0.198895 0.620391 0.081 Uiso 0.776(8) 1 calc R U P A 1
H2SB H 0.319528 -0.251310 0.698393 0.081 Uiso 0.776(8) 1 calc R U P A 1
H2SC H 0.358365 -0.167774 0.612110 0.081 Uiso 0.776(8) 1 calc R U P A 1
C3SA C 0.2387(11) -0.0052(11) 0.8952(8) 0.0402(14) Uani 0.776(8) 1 d . . P A 1
H3SA H 0.104239 -0.026629 0.843408 0.060 Uiso 0.776(8) 1 calc R U P A 1
H3SB H 0.282215 0.099792 0.971489 0.060 Uiso 0.776(8) 1 calc R U P A 1
H3SC H 0.260192 -0.073688 0.935343 0.060 Uiso 0.776(8) 1 calc R U P A 1
N1SB N 0.303(3) 0.028(3) 0.897(2) 0.035(4) Uani 0.224(8) 1 d . . P A -1
C1SB C 0.395(2) 0.1660(19) 0.9544(15) 0.027(3) Uani 0.224(8) 1 d . . P A -1
H1SB H 0.357824 0.240558 1.023774 0.032 Uiso 0.224(8) 1 calc R U P A -1
C2SB C 0.331(4) -0.106(4) 0.789(3) 0.0542(17) Uani 0.224(8) 1 d . . P A -1
H2SD H 0.237144 -0.136357 0.696967 0.081 Uiso 0.224(8) 1 calc R U P A -1
H2SE H 0.318947 -0.188935 0.812351 0.081 Uiso 0.224(8) 1 calc R U P A -1
H2SF H 0.457245 -0.084004 0.786380 0.081 Uiso 0.224(8) 1 calc R U P A -1
C3SB C 0.141(3) -0.006(3) 0.943(2) 0.042(5) Uani 0.224(8) 1 d . . P A -1
H3SD H 0.027232 -0.065457 0.859143 0.063 Uiso 0.224(8) 1 calc R U P A -1
H3SE H 0.117625 0.088770 1.005519 0.063 Uiso 0.224(8) 1 calc R U P A -1
H3SF H 0.173434 -0.064331 0.992988 0.063 Uiso 0.224(8) 1 calc R U P A -1
Y1 Y 0.73539(3) 0.42710(3) 0.98258(2) 0.01596(11) Uani 1 1 d . . . . .
O1A O 0.8879(3) 0.5428(3) 0.8928(2) 0.0238(5) Uani 1 1 d . . . . .
O2A O 1.1092(3) 0.6270(3) 0.8349(2) 0.0216(4) Uani 1 1 d . . . . .
O3A O 0.4577(3) 0.6852(3) 0.2779(2) 0.0266(5) Uani 1 1 d . . . . .
O4A O 0.5386(3) 0.5019(3) 0.1234(2) 0.0218(4) Uani 1 1 d . . . . .
C1A C 0.9394(4) 0.5950(4) 0.8212(3) 0.0200(5) Uani 1 1 d . . . . .
C2A C 0.7947(4) 0.6182(4) 0.7179(3) 0.0234(6) Uani 1 1 d . . . . .
H2A H 0.681388 0.637500 0.733600 0.028 Uiso 1 1 calc R U . . .
C3A C 0.8214(4) 0.6125(4) 0.6027(3) 0.0216(5) Uani 1 1 d . . . . .
H3A H 0.939157 0.598951 0.592945 0.026 Uiso 1 1 calc R U . . .
C4A C 0.6854(4) 0.6252(4) 0.4920(3) 0.0227(6) Uani 1 1 d . . . . .
H4A H 0.578178 0.659532 0.508104 0.027 Uiso 1 1 calc R U . . .
C5A C 0.7051(4) 0.5902(4) 0.3674(3) 0.0231(6) Uani 1 1 d . . . . .
H5A H 0.815416 0.560912 0.352710 0.028 Uiso 1 1 calc R U . . .
C6A C 0.5601(4) 0.5959(4) 0.2517(3) 0.0201(5) Uani 1 1 d . . . . .
O1B O 0.8544(3) 0.2333(3) 0.8526(2) 0.0235(4) Uani 1 1 d . . . . .
O2B O 1.1184(3) 0.3263(3) 0.8329(2) 0.0231(4) Uani 1 1 d . . . . .
C1B C 0.9694(4) 0.2286(4) 0.7898(3) 0.0208(5) Uani 1 1 d . . . . .
C2B C 0.9191(5) 0.0908(4) 0.6497(3) 0.0276(6) Uani 1 1 d . . . . .
H2B H 0.805367 0.017752 0.615806 0.033 Uiso 1 1 calc R U . . .
C3B C 1.0269(5) 0.0651(4) 0.5694(3) 0.0289(7) Uani 1 1 d . . . . .
H3B H 1.143697 0.135494 0.605156 0.035 Uiso 1 1 calc R 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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.2915 3.4598 '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
C1SB O1SA C1SA 85.1(8) . . ?
C1SB O1SA Y1 142.5(8) . . ?
C1SA O1SA Y1 130.5(3) . . ?
C2SB N1SA N1SB 100(3) . . ?
C2SB N1SA C1SA 139(2) . . ?
N1SB N1SA C1SA 100.0(13) . . ?
C2SB N1SA C2SA 49(2) . . ?
N1SB N1SA C2SA 138.9(13) . . ?
C1SA N1SA C2SA 121.1(5) . . ?
C2SB N1SA C3SA 85(2) . . ?
N1SB N1SA C3SA 20.6(11) . . ?
C1SA N1SA C3SA 120.3(6) . . ?
C2SA N1SA C3SA 118.5(6) . . ?
C2SB N1SA C1SB 135(2) . . ?
N1SB N1SA C1SB 41.8(13) . . ?
C1SA N1SA C1SB 58.6(5) . . ?
C2SA N1SA C1SB 175.1(7) . . ?
C3SA N1SA C1SB 61.7(6) . . ?
O1SA C1SA N1SA 125.1(5) . . ?
O1SA C1SA C1SB 47.6(6) . . ?
N1SA C1SA C1SB 77.9(6) . . ?
O1SA C1SA N1SB 88.8(8) . . ?
N1SA C1SA N1SB 36.3(8) . . ?
C1SB C1SA N1SB 41.9(9) . . ?
O1SA C1SA C2SB 130.8(9) . . ?
N1SA C1SA C2SB 14.5(8) . . ?
C1SB C1SA C2SB 86.3(10) . . ?
N1SB C1SA C2SB 44.7(11) . . ?
C2SB C2SA N1SA 30.3(18) . . ?
N1SB C3SA C3SB 146(4) . . ?
N1SB C3SA N1SA 45(3) . . ?
C3SB C3SA N1SA 167.0(15) . . ?
N1SB C3SA C2SB 68(3) . . ?
C3SB C3SA C2SB 145(2) . . ?
N1SA C3SA C2SB 28.2(13) . . ?
N1SB C3SA C1SB 28(3) . . ?
C3SB C3SA C1SB 119.0(16) . . ?
N1SA C3SA C1SB 71.3(6) . . ?
C2SB C3SA C1SB 95.6(14) . . ?
C3SA N1SB N1SA 114(4) . . ?
C3SA N1SB C1SB 140(4) . . ?
N1SA N1SB C1SB 102.1(17) . . ?
C3SA N1SB C2SB 92(4) . . ?
N1SA N1SB C2SB 30.3(15) . . ?
C1SB N1SB C2SB 128(2) . . ?
C3SA N1SB C3SB 22(2) . . ?
N1SA N1SB C3SB 136(2) . . ?
C1SB N1SB C3SB 118.8(19) . . ?
C2SB N1SB C3SB 113(2) . . ?
C3SA N1SB C1SA 156(3) . . ?
N1SA N1SB C1SA 43.7(8) . . ?
C1SB N1SB C1SA 58.8(11) . . ?
C2SB N1SB C1SA 70.0(16) . . ?
C3SB N1SB C1SA 169.9(17) . . ?
O1SA C1SB N1SB 125.5(16) . . ?
O1SA C1SB C1SA 47.3(5) . . ?
N1SB C1SB C1SA 79.3(12) . . ?
O1SA C1SB C3SA 137.2(12) . . ?
N1SB C1SB C3SA 11.9(11) . . ?
C1SA C1SB C3SA 90.5(8) . . ?
O1SA C1SB N1SA 90.6(8) . . ?
N1SB C1SB N1SA 36.1(10) . . ?
C1SA C1SB N1SA 43.5(4) . . ?
C3SA C1SB N1SA 47.1(5) . . ?
N1SA C2SB C2SA 101(4) . . ?
N1SA C2SB N1SB 49.8(19) . . ?
C2SA C2SB N1SB 140(3) . . ?
N1SA C2SB C3SA 66(2) . . ?
C2SA C2SB C3SA 135(2) . . ?
N1SB C2SB C3SA 20.7(8) . . ?
N1SA C2SB C1SA 26.4(15) . . ?
C2SA C2SB C1SA 101(2) . . ?
N1SB C2SB C1SA 65.2(16) . . ?
C3SA C2SB C1SA 85.3(15) . . ?
C3SA C3SB N1SB 11.7(13) . . ?
O1A Y1 O1B 79.63(9) . . ?
O1A Y1 O1SA 144.53(9) . . ?
O1B Y1 O1SA 76.64(10) . . ?
O1A Y1 O2B 74.34(9) . 2_767 ?
O1B Y1 O2B 131.92(9) . 2_767 ?
O1SA Y1 O2B 140.67(9) . 2_767 ?
O1A Y1 O2A 123.67(9) . 2_767 ?
O1B Y1 O2A 81.83(8) . 2_767 ?
O1SA Y1 O2A 78.47(9) . 2_767 ?
O2B Y1 O2A 80.11(9) 2_767 2_767 ?
O1A Y1 O4A 133.57(9) . 1_556 ?
O1B Y1 O4A 146.57(9) . 1_556 ?
O1SA Y1 O4A 72.02(9) . 1_556 ?
O2B Y1 O4A 72.26(9) 2_767 1_556 ?
O2A Y1 O4A 80.81(7) 2_767 1_556 ?
O1A Y1 O4A 85.19(8) . 2_666 ?
O1B Y1 O4A 123.34(8) . 2_666 ?
O1SA Y1 O4A 86.22(9) . 2_666 ?
O2B Y1 O4A 94.11(9) 2_767 2_666 ?
O2A Y1 O4A 146.64(7) 2_767 2_666 ?
O4A Y1 O4A 66.25(8) 1_556 2_666 ?
O1A Y1 O3A 72.98(9) . 2_666 ?
O1B Y1 O3A 71.05(8) . 2_666 ?
O1SA Y1 O3A 74.56(10) . 2_666 ?
O2B Y1 O3A 134.32(9) 2_767 2_666 ?
O2A Y1 O3A 145.29(9) 2_767 2_666 ?
O4A Y1 O3A 110.48(8) 1_556 2_666 ?
O4A Y1 O3A 52.32(8) 2_666 2_666 ?
O1A Y1 O1A 73.91(9) . 2_767 ?
O1B Y1 O1A 65.44(9) . 2_767 ?
O1SA Y1 O1A 117.94(9) . 2_767 ?
O2B Y1 O1A 68.80(9) 2_767 2_767 ?
O2A Y1 O1A 50.05(8) 2_767 2_767 ?
O4A Y1 O1A 120.64(7) 1_556 2_767 ?
O4A Y1 O1A 155.76(8) 2_666 2_767 ?
O3A Y1 O1A 128.83(8) 2_666 2_767 ?
O1A Y1 C6A 76.98(9) . 2_666 ?
O1B Y1 C6A 96.74(9) . 2_666 ?
O1SA Y1 C6A 80.02(10) . 2_666 ?
O2B Y1 C6A 115.29(9) 2_767 2_666 ?
O2A Y1 C6A 158.19(9) 2_767 2_666 ?
O4A Y1 C6A 89.14(8) 1_556 2_666 ?
O4A Y1 C6A 26.65(8) 2_666 2_666 ?
O3A Y1 C6A 25.69(8) 2_666 2_666 ?
O1A Y1 C6A 148.07(8) 2_767 2_666 ?
O1A Y1 C1A 99.15(9) . 2_767 ?
O1B Y1 C1A 71.76(9) . 2_767 ?
O1SA Y1 C1A 98.02(10) . 2_767 ?
O2B Y1 C1A 73.40(9) 2_767 2_767 ?
O2A Y1 C1A 24.72(8) 2_767 2_767 ?
O4A Y1 C1A 101.15(8) 1_556 2_767 ?
O4A Y1 C1A 164.89(8) 2_666 2_767 ?
O3A Y1 C1A 142.79(8) 2_666 2_767 ?
O1A Y1 C1A 25.33(8) 2_767 2_767 ?
C6A Y1 C1A 168.43(9) 2_666 2_767 ?
O1A Y1 Y1 41.07(6) . 2_767 ?
O1B Y1 Y1 67.31(7) . 2_767 ?
O1SA Y1 Y1 141.26(7) . 2_767 ?
O2B Y1 Y1 66.45(7) 2_767 2_767 ?
O2A Y1 Y1 82.75(6) 2_767 2_767 ?
O4A Y1 Y1 137.52(6) 1_556 2_767 ?
O4A Y1 Y1 125.18(6) 2_666 2_767 ?
O3A Y1 Y1 105.28(7) 2_666 2_767 ?
O1A Y1 Y1 32.84(5) 2_767 2_767 ?
C6A Y1 Y1 116.95(7) 2_666 2_767 ?
C1A Y1 Y1 58.11(7) 2_767 2_767 ?
C1A O1A Y1 167.7(2) . . ?
C1A O1A Y1 85.21(17) . 2_767 ?
Y1 O1A Y1 106.09(9) . 2_767 ?
C1A O2A Y1 103.03(18) . 2_767 ?
C6A O3A Y1 91.69(17) . 2_666 ?
C6A O4A Y1 136.9(2) . 1_554 ?
C6A O4A Y1 95.11(18) . 2_666 ?
Y1 O4A Y1 113.75(8) 1_554 2_666 ?
O2A C1A O1A 121.7(3) . . ?
O2A C1A C2A 119.7(3) . . ?
O1A C1A C2A 118.7(3) . . ?
O2A C1A Y1 52.25(14) . 2_767 ?
O1A C1A Y1 69.46(16) . 2_767 ?
C2A C1A Y1 171.8(2) . 2_767 ?
C3A C2A C1A 121.0(3) . . ?
C2A C3A C4A 125.3(3) . . ?
C5A C4A C3A 122.4(3) . . ?
C4A C5A C6A 122.0(3) . . ?
O3A C6A O4A 120.8(3) . . ?
O3A C6A C5A 120.9(3) . . ?
O4A C6A C5A 118.3(3) . . ?
O3A C6A Y1 62.62(15) . 2_666 ?
O4A C6A Y1 58.25(14) . 2_666 ?
C5A C6A Y1 173.8(2) . 2_666 ?
C1B O1B Y1 132.6(2) . . ?
C1B O2B Y1 137.43(19) . 2_767 ?
O2B C1B O1B 126.9(3) . . ?
O2B C1B C2B 118.2(3) . . ?
O1B C1B C2B 114.9(3) . . ?
C3B C2B C1B 123.1(3) . . ?
C2B C3B C3B 122.8(5) . 2_756 ?
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
O1SA C1SB 1.216(15) . ?
O1SA C1SA 1.211(6) . ?
O1SA Y1 2.333(3) . ?
N1SA C2SB 0.75(3) . ?
N1SA N1SB 1.13(2) . ?
N1SA C1SA 1.323(8) . ?
N1SA C2SA 1.455(9) . ?
N1SA C3SA 1.452(9) . ?
N1SA C1SB 1.879(16) . ?
C1SA C1SB 1.641(15) . ?
C1SA N1SB 1.88(2) . ?
C1SA C2SB 1.95(3) . ?
C2SA C2SB 1.12(3) . ?
C3SA N1SB 0.559(17) . ?
C3SA C3SB 1.03(2) . ?
C3SA C2SB 1.58(3) . ?
C3SA C1SB 1.746(19) . ?
N1SB C1SB 1.28(3) . ?
N1SB C2SB 1.46(4) . ?
N1SB C3SB 1.53(3) . ?
Y1 O1A 2.272(2) . ?
Y1 O1B 2.314(2) . ?
Y1 O2B 2.343(3) 2_767 ?
Y1 O2A 2.378(2) 2_767 ?
Y1 O4A 2.407(2) 1_556 ?
Y1 O4A 2.439(2) 2_666 ?
Y1 O3A 2.538(2) 2_666 ?
Y1 O1A 2.753(3) 2_767 ?
Y1 C6A 2.857(3) 2_666 ?
Y1 C1A 2.930(3) 2_767 ?
Y1 Y1 4.0258(12) 2_767 ?
O1A C1A 1.258(4) . ?
O2A C1A 1.258(4) . ?
O3A C6A 1.239(4) . ?
O4A C6A 1.287(3) . ?
C1A C2A 1.482(4) . ?
C2A C3A 1.340(4) . ?
C3A C4A 1.445(4) . ?
C4A C5A 1.340(4) . ?
C5A C6A 1.483(4) . ?
O1B C1B 1.261(4) . ?
O2B C1B 1.258(4) . ?
C1B C2B 1.492(4) . ?
C2B C3B 1.342(5) . ?
C3B C3B 1.448(6) 2_756 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1SB O1SA C1SA N1SA -7.9(10) . . . . ?
Y1 O1SA C1SA N1SA -174.5(4) . . . . ?
Y1 O1SA C1SA C1SB -166.6(9) . . . . ?
C1SB O1SA C1SA N1SB -8.0(11) . . . . ?
Y1 O1SA C1SA N1SB -174.6(7) . . . . ?
C1SB O1SA C1SA C2SB -24.9(15) . . . . ?
Y1 O1SA C1SA C2SB 168.5(12) . . . . ?
C2SB N1SA C1SA O1SA -118(4) . . . . ?
N1SB N1SA C1SA O1SA -0.2(13) . . . . ?
C2SA N1SA C1SA O1SA -179.7(5) . . . . ?
C3SA N1SA C1SA O1SA 3.8(8) . . . . ?
C1SB N1SA C1SA O1SA 6.0(7) . . . . ?
C2SB N1SA C1SA C1SB -124(4) . . . . ?
N1SB N1SA C1SA C1SB -6.1(13) . . . . ?
C2SA N1SA C1SA C1SB 174.3(8) . . . . ?
C3SA N1SA C1SA C1SB -2.2(8) . . . . ?
C2SB N1SA C1SA N1SB -118(4) . . . . ?
C2SA N1SA C1SA N1SB -179.5(14) . . . . ?
C3SA N1SA C1SA N1SB 3.9(13) . . . . ?
C1SB N1SA C1SA N1SB 6.1(13) . . . . ?
N1SB N1SA C1SA C2SB 118(4) . . . . ?
C2SA N1SA C1SA C2SB -61(4) . . . . ?
C3SA N1SA C1SA C2SB 122(4) . . . . ?
C1SB N1SA C1SA C2SB 124(4) . . . . ?
N1SB N1SA C2SA C2SB -49(3) . . . . ?
C1SA N1SA C2SA C2SB 130(3) . . . . ?
C3SA N1SA C2SA C2SB -53(3) . . . . ?
C2SB N1SA C3SA N1SB 135(4) . . . . ?
C1SA N1SA C3SA N1SB -11(4) . . . . ?
C2SA N1SA C3SA N1SB 172(4) . . . . ?
C1SB N1SA C3SA N1SB -13(4) . . . . ?
C2SB N1SA C3SA C3SB -68(7) . . . . ?
N1SB N1SA C3SA C3SB 157(9) . . . . ?
C1SA N1SA C3SA C3SB 146(7) . . . . ?
C2SA N1SA C3SA C3SB -31(7) . . . . ?
C1SB N1SA C3SA C3SB 144(7) . . . . ?
N1SB N1SA C3SA C2SB -135(4) . . . . ?
C1SA N1SA C3SA C2SB -146(2) . . . . ?
C2SA N1SA C3SA C2SB 37(2) . . . . ?
C1SB N1SA C3SA C2SB -148(2) . . . . ?
C2SB N1SA C3SA C1SB 148(2) . . . . ?
N1SB N1SA C3SA C1SB 13(4) . . . . ?
C1SA N1SA C3SA C1SB 2.1(7) . . . . ?
C2SA N1SA C3SA C1SB -174.5(8) . . . . ?
C3SB C3SA N1SB N1SA -171(3) . . . . ?
C2SB C3SA N1SB N1SA 21(2) . . . . ?
C1SB C3SA N1SB N1SA -153(7) . . . . ?
C3SB C3SA N1SB C1SB -18(9) . . . . ?
N1SA C3SA N1SB C1SB 153(7) . . . . ?
C2SB C3SA N1SB C1SB 174(5) . . . . ?
C3SB C3SA N1SB C2SB 168(4) . . . . ?
N1SA C3SA N1SB C2SB -21(2) . . . . ?
C1SB C3SA N1SB C2SB -174(5) . . . . ?
N1SA C3SA N1SB C3SB 171(3) . . . . ?
C2SB C3SA N1SB C3SB -168(4) . . . . ?
C1SB C3SA N1SB C3SB 18(9) . . . . ?
C3SB C3SA N1SB C1SA -154(5) . . . . ?
N1SA C3SA N1SB C1SA 17(6) . . . . ?
C2SB C3SA N1SB C1SA 38(8) . . . . ?
C1SB C3SA N1SB C1SA -136(12) . . . . ?
C2SB N1SA N1SB C3SA -46(4) . . . . ?
C1SA N1SA N1SB C3SA 170(3) . . . . ?
C2SA N1SA N1SB C3SA -10(5) . . . . ?
C1SB N1SA N1SB C3SA 162(5) . . . . ?
C2SB N1SA N1SB C1SB 152(2) . . . . ?
C1SA N1SA N1SB C1SB 7.9(16) . . . . ?
C2SA N1SA N1SB C1SB -172.7(11) . . . . ?
C3SA N1SA N1SB C1SB -162(5) . . . . ?
C1SA N1SA N1SB C2SB -144(2) . . . . ?
C2SA N1SA N1SB C2SB 35(2) . . . . ?
C3SA N1SA N1SB C2SB 46(4) . . . . ?
C1SB N1SA N1SB C2SB -152(2) . . . . ?
C2SB N1SA N1SB C3SB -50(4) . . . . ?
C1SA N1SA N1SB C3SB 165(3) . . . . ?
C2SA N1SA N1SB C3SB -15(4) . . . . ?
C3SA N1SA N1SB C3SB -4.9(18) . . . . ?
C1SB N1SA N1SB C3SB 158(4) . . . . ?
C2SB N1SA N1SB C1SA 144(2) . . . . ?
C2SA N1SA N1SB C1SA 179.4(18) . . . . ?
C3SA N1SA N1SB C1SA -170(3) . . . . ?
C1SB N1SA N1SB C1SA -7.9(16) . . . . ?
O1SA C1SA N1SB C3SA 157(9) . . . . ?
N1SA C1SA N1SB C3SA -23(8) . . . . ?
C1SB C1SA N1SB C3SA 148(10) . . . . ?
C2SB C1SA N1SB C3SA -41(9) . . . . ?
O1SA C1SA N1SB N1SA 179.9(11) . . . . ?
C1SB C1SA N1SB N1SA 171.0(19) . . . . ?
C2SB C1SA N1SB N1SA -18.3(13) . . . . ?
O1SA C1SA N1SB C1SB 8.9(11) . . . . ?
N1SA C1SA N1SB C1SB -171.0(19) . . . . ?
C2SB C1SA N1SB C1SB 171(2) . . . . ?
O1SA C1SA N1SB C2SB -161.8(14) . . . . ?
N1SA C1SA N1SB C2SB 18.3(13) . . . . ?
C1SB C1SA N1SB C2SB -171(2) . . . . ?
O1SA C1SA N1SB C3SB 88(10) . . . . ?
N1SA C1SA N1SB C3SB -92(10) . . . . ?
C1SB C1SA N1SB C3SB 79(11) . . . . ?
C2SB C1SA N1SB C3SB -110(11) . . . . ?
C1SA O1SA C1SB N1SB 14.6(18) . . . . ?
Y1 O1SA C1SB N1SB 177.8(12) . . . . ?
Y1 O1SA C1SB C1SA 163.2(10) . . . . ?
C1SA O1SA C1SB C3SA 12.1(16) . . . . ?
Y1 O1SA C1SB C3SA 175.3(7) . . . . ?
C1SA O1SA C1SB N1SA 4.5(5) . . . . ?
Y1 O1SA C1SB N1SA 167.8(6) . . . . ?
C3SA N1SB C1SB O1SA -172(4) . . . . ?
N1SA N1SB C1SB O1SA -17(3) . . . . ?
C2SB N1SB C1SB O1SA 0(4) . . . . ?
C3SB N1SB C1SB O1SA -179.5(16) . . . . ?
C1SA N1SB C1SB O1SA -10.9(14) . . . . ?
C3SA N1SB C1SB C1SA -161(5) . . . . ?
N1SA N1SB C1SB C1SA -6.4(13) . . . . ?
C2SB N1SB C1SB C1SA 11(2) . . . . ?
C3SB N1SB C1SB C1SA -168.7(18) . . . . ?
N1SA N1SB C1SB C3SA 155(6) . . . . ?
C2SB N1SB C1SB C3SA 172(7) . . . . ?
C3SB N1SB C1SB C3SA -8(4) . . . . ?
C1SA N1SB C1SB C3SA 161(5) . . . . ?
C3SA N1SB C1SB N1SA -155(6) . . . . ?
C2SB N1SB C1SB N1SA 17.5(18) . . . . ?
C3SB N1SB C1SB N1SA -162(3) . . . . ?
C1SA N1SB C1SB N1SA 6.4(13) . . . . ?
N1SA C1SA C1SB O1SA 173.4(8) . . . . ?
N1SB C1SA C1SB O1SA 168.0(15) . . . . ?
C2SB C1SA C1SB O1SA 161.4(11) . . . . ?
O1SA C1SA C1SB N1SB -168.0(15) . . . . ?
N1SA C1SA C1SB N1SB 5.4(11) . . . . ?
C2SB C1SA C1SB N1SB -6.6(14) . . . . ?
O1SA C1SA C1SB C3SA -171.8(11) . . . . ?
N1SA C1SA C1SB C3SA 1.6(6) . . . . ?
N1SB C1SA C1SB C3SA -3.9(11) . . . . ?
C2SB C1SA C1SB C3SA -10.4(10) . . . . ?
O1SA C1SA C1SB N1SA -173.4(8) . . . . ?
N1SB C1SA C1SB N1SA -5.4(11) . . . . ?
C2SB C1SA C1SB N1SA -12.0(9) . . . . ?
N1SB C3SA C1SB O1SA 10(5) . . . . ?
C3SB C3SA C1SB O1SA 178(2) . . . . ?
N1SA C3SA C1SB O1SA -10.4(16) . . . . ?
C2SB C3SA C1SB O1SA 4(2) . . . . ?
C3SB C3SA C1SB N1SB 168(5) . . . . ?
N1SA C3SA C1SB N1SB -20(5) . . . . ?
C2SB C3SA C1SB N1SB -6(5) . . . . ?
N1SB C3SA C1SB C1SA 19(5) . . . . ?
C3SB C3SA C1SB C1SA -172.8(16) . . . . ?
N1SA C3SA C1SB C1SA -1.5(5) . . . . ?
C2SB C3SA C1SB C1SA 13.0(14) . . . . ?
N1SB C3SA C1SB N1SA 20(5) . . . . ?
C3SB C3SA C1SB N1SA -171.3(16) . . . . ?
C2SB C3SA C1SB N1SA 14.4(12) . . . . ?
C2SB N1SA C1SB O1SA 125(3) . . . . ?
N1SB N1SA C1SB O1SA 166(2) . . . . ?
C1SA N1SA C1SB O1SA -4.9(6) . . . . ?
C3SA N1SA C1SB O1SA 173.0(11) . . . . ?
C2SB N1SA C1SB N1SB -41(3) . . . . ?
C1SA N1SA C1SB N1SB -170.9(19) . . . . ?
C3SA N1SA C1SB N1SB 6.9(18) . . . . ?
C2SB N1SA C1SB C1SA 130(3) . . . . ?
N1SB N1SA C1SB C1SA 170.9(19) . . . . ?
C3SA N1SA C1SB C1SA 177.8(8) . . . . ?
C2SB N1SA C1SB C3SA -48(3) . . . . ?
N1SB N1SA C1SB C3SA -6.9(18) . . . . ?
C1SA N1SA C1SB C3SA -177.8(8) . . . . ?
N1SB N1SA C2SB C2SA 149.6(19) . . . . ?
C1SA N1SA C2SB C2SA -92(3) . . . . ?
C3SA N1SA C2SB C2SA 135(2) . . . . ?
C1SB N1SA C2SB C2SA 176.0(9) . . . . ?
C1SA N1SA C2SB N1SB 118(3) . . . . ?
C2SA N1SA C2SB N1SB -149.6(19) . . . . ?
C3SA N1SA C2SB N1SB -14.6(12) . . . . ?
C1SB N1SA C2SB N1SB 26(2) . . . . ?
N1SB N1SA C2SB C3SA 14.6(11) . . . . ?
C1SA N1SA C2SB C3SA 133(3) . . . . ?
C2SA N1SA C2SB C3SA -135(2) . . . . ?
C1SB N1SA C2SB C3SA 41(2) . . . . ?
N1SB N1SA C2SB C1SA -118(3) . . . . ?
C2SA N1SA C2SB C1SA 92(3) . . . . ?
C3SA N1SA C2SB C1SA -133(3) . . . . ?
C1SB N1SA C2SB C1SA -92(3) . . . . ?
N1SA C2SA C2SB N1SB 37(3) . . . . ?
N1SA C2SA C2SB C3SA 67(4) . . . . ?
N1SA C2SA C2SB C1SA -26.9(17) . . . . ?
C3SA N1SB C2SB N1SA 139(4) . . . . ?
C1SB N1SB C2SB N1SA -36(3) . . . . ?
C3SB N1SB C2SB N1SA 144(2) . . . . ?
C1SA N1SB C2SB N1SA -25.6(16) . . . . ?
C3SA N1SB C2SB C2SA 88(5) . . . . ?
N1SA N1SB C2SB C2SA -51(4) . . . . ?
C1SB N1SB C2SB C2SA -87(5) . . . . ?
C3SB N1SB C2SB C2SA 93(5) . . . . ?
C1SA N1SB C2SB C2SA -76(4) . . . . ?
N1SA N1SB C2SB C3SA -139(4) . . . . ?
C1SB N1SB C2SB C3SA -175(4) . . . . ?
C3SB N1SB C2SB C3SA 4.9(18) . . . . ?
C1SA N1SB C2SB C3SA -165(3) . . . . ?
C3SA N1SB C2SB C1SA 165(3) . . . . ?
N1SA N1SB C2SB C1SA 25.6(16) . . . . ?
C1SB N1SB C2SB C1SA -10(2) . . . . ?
C3SB N1SB C2SB C1SA 169.7(18) . . . . ?
N1SB C3SA C2SB N1SA -33(3) . . . . ?
C3SB C3SA C2SB N1SA 159(3) . . . . ?
C1SB C3SA C2SB N1SA -30(2) . . . . ?
N1SB C3SA C2SB C2SA -114(5) . . . . ?
C3SB C3SA C2SB C2SA 77(6) . . . . ?
N1SA C3SA C2SB C2SA -81(5) . . . . ?
C1SB C3SA C2SB C2SA -111(4) . . . . ?
C3SB C3SA C2SB N1SB -168(4) . . . . ?
N1SA C3SA C2SB N1SB 33(3) . . . . ?
C1SB C3SA C2SB N1SB 3(3) . . . . ?
N1SB C3SA C2SB C1SA -14(3) . . . . ?
C3SB C3SA C2SB C1SA 178(3) . . . . ?
N1SA C3SA C2SB C1SA 19.1(12) . . . . ?
C1SB C3SA C2SB C1SA -10.9(11) . . . . ?
N1SA C3SA C3SB N1SB -150(11) . . . . ?
C2SB C3SA C3SB N1SB 160(7) . . . . ?
C1SB C3SA C3SB N1SB -10(5) . . . . ?
N1SA N1SB C3SB C3SA 12(4) . . . . ?
C1SB N1SB C3SB C3SA 167(7) . . . . ?
C2SB N1SB C3SB C3SA -13(5) . . . . ?
C1SA N1SB C3SB C3SA 93(11) . . . . ?
Y1 O2A C1A O1A -2.1(4) 2_767 . . . ?
Y1 O2A C1A C2A 178.2(2) 2_767 . . . ?
Y1 O1A C1A O2A -155.0(9) . . . . ?
Y1 O1A C1A O2A 1.8(3) 2_767 . . . ?
Y1 O1A C1A C2A 24.6(12) . . . . ?
Y1 O1A C1A C2A -178.6(3) 2_767 . . . ?
Y1 O1A C1A Y1 -156.8(10) . . . 2_767 ?
O2A C1A C2A C3A 27.3(5) . . . . ?
O1A C1A C2A C3A -152.3(3) . . . . ?
C1A C2A C3A C4A 176.4(3) . . . . ?
C2A C3A C4A C5A -167.0(4) . . . . ?
C3A C4A C5A C6A 176.7(3) . . . . ?
Y1 O3A C6A O4A 3.3(3) 2_666 . . . ?
Y1 O3A C6A C5A -174.2(3) 2_666 . . . ?
Y1 O4A C6A O3A 130.0(3) 1_554 . . . ?
Y1 O4A C6A O3A -3.4(3) 2_666 . . . ?
Y1 O4A C6A C5A -52.4(5) 1_554 . . . ?
Y1 O4A C6A C5A 174.1(3) 2_666 . . . ?
Y1 O4A C6A Y1 133.4(3) 1_554 . . 2_666 ?
C4A C5A C6A O3A 29.2(5) . . . . ?
C4A C5A C6A O4A -148.3(4) . . . . ?
Y1 O2B C1B O1B -9.5(5) 2_767 . . . ?
Y1 O2B C1B C2B 170.5(2) 2_767 . . . ?
Y1 O1B C1B O2B 40.5(5) . . . . ?
Y1 O1B C1B C2B -139.5(3) . . . . ?
O2B C1B C2B C3B 1.4(5) . . . . ?
O1B C1B C2B C3B -178.6(3) . . . . ?
C1B C2B C3B C3B -176.9(4) . . . 2_756 ?
