#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:20:46 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244142.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_7244142
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            'C34 H58 N6 O26 Y4'
_chemical_formula_weight         1322.50
_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                99.49(3)
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                101.53(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5730(19)
_cell_length_b                   14.857(3)
_cell_length_c                   19.601(4)
_cell_measurement_reflns_used    22868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     2670.4(10)
_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 0.816
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.816
_diffrn_reflns_Laue_measured_fraction_max 0.659
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15358
_diffrn_reflns_point_group_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.659
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.178
_diffrn_reflns_theta_min         1.603
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       'blunt rod'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.006
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5144
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01429c2.cif
_cod_data_source_block           Yfum_Cl
_cod_depositor_comments
'Adding full bibliography for 7244137--7244142.cif.'
_cod_database_code               7244142
_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   0.964
_shelx_estimated_absorpt_t_max   0.994
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
Y1 Y 1.000000 1.500000 0.500000 0.0785(9) Uani 1 2 d S . P . .
Y2 Y 0.500000 1.000000 0.500000 0.0793(9) Uani 1 2 d S . P . .
Y3 Y 0.63184(11) 0.95980(7) 0.25237(4) 0.0785(8) Uani 1 1 d . . . . .
Y4 Y 0.15378(11) 0.45148(7) 0.25172(4) 0.0788(8) Uani 1 1 d . . . . .
Y5 Y 0.000000 0.500000 0.000000 0.0870(9) Uani 1 2 d S . P . .
Y6 Y -0.500000 0.000000 0.000000 0.0845(9) Uani 1 2 d S . P . .
O1A O 1.0149(9) 1.3833(5) 0.4157(4) 0.099(3) Uani 1 1 d . . . . .
O2A O 1.0012(8) 1.3486(5) 0.3002(3) 0.088(2) Uani 1 1 d . . . . .
O3A O 0.6685(8) 1.1001(5) 0.4588(3) 0.091(2) Uani 1 1 d . . . . .
O4A O 0.6694(11) 1.0734(6) 0.3457(4) 0.118(3) Uani 1 1 d . . . . .
C1A C 0.9674(12) 1.3309(7) 0.3579(5) 0.082(3) Uani 1 1 d . . . . .
C2A C 0.8663(12) 1.2389(7) 0.3547(5) 0.083(3) Uani 1 1 d . . . . .
H2A H 0.837234 1.198164 0.310727 0.100 Uiso 1 1 calc R U . . .
C3A C 0.8165(12) 1.2119(7) 0.4090(5) 0.082(3) Uani 1 1 d . . . . .
H3A H 0.849029 1.250923 0.453523 0.098 Uiso 1 1 calc R U . . .
C4A C 0.7095(12) 1.1217(8) 0.4044(5) 0.083(3) Uani 1 1 d . . . . .
O1B O 0.4253(9) 0.9047(5) 0.3973(4) 0.099(3) Uani 1 1 d . . . . .
O2B O 0.4782(10) 0.8511(6) 0.2937(4) 0.107(3) Uani 1 1 d . . . . .
O3B O 0.1357(8) 0.6071(5) 0.4492(3) 0.087(2) Uani 1 1 d . . . . .
O4B O 0.2201(8) 0.5571(5) 0.3520(3) 0.084(2) Uani 1 1 d . . . . .
C1B C 0.4194(13) 0.8409(7) 0.3455(5) 0.086(3) Uani 1 1 d . . . . .
C2B C 0.3404(13) 0.7432(8) 0.3466(5) 0.088(3) Uani 1 1 d . . . . .
H2B H 0.331178 0.696921 0.305798 0.105 Uiso 1 1 calc R U . . .
C3B C 0.2841(13) 0.7184(7) 0.4001(5) 0.085(3) Uani 1 1 d . . . . .
H3B H 0.292034 0.764636 0.440902 0.102 Uiso 1 1 calc R U . . .
C4B C 0.2071(12) 0.6205(7) 0.4008(5) 0.078(3) Uani 1 1 d . . . . .
O1C O 0.5269(9) 0.8703(5) 0.1489(3) 0.089(2) Uani 1 1 d . . . . .
O2C O 0.3989(9) 0.8811(5) 0.0504(4) 0.095(2) Uani 1 1 d . . . . .
O3C O 0.2582(9) 0.5725(5) 0.2015(3) 0.089(2) Uani 1 1 d . . . . .
O4C O 0.1581(10) 0.5661(6) 0.0939(4) 0.110(3) Uani 1 1 d . . . . .
C1C C 0.4263(11) 0.8402(7) 0.1003(5) 0.080(3) Uani 1 1 d . . . . .
C2C C 0.3333(11) 0.7439(7) 0.0968(5) 0.076(3) Uani 1 1 d . . . . .
H2C H 0.267421 0.715926 0.055875 0.091 Uiso 1 1 calc R U . . .
C3C C 0.3402(13) 0.6978(7) 0.1480(5) 0.089(3) Uani 1 1 d . . . . .
H3C H 0.410186 0.724500 0.187621 0.106 Uiso 1 1 calc R U . . .
C4C C 0.2441(12) 0.6057(7) 0.1471(5) 0.083(3) Uani 1 1 d . . . . .
O1D O 0.0131(10) 0.3751(5) 0.1521(3) 0.101(3) Uani 1 1 d . . . . .
O2D O -0.0572(10) 0.3674(5) 0.0419(4) 0.110(3) Uani 1 1 d . . . . .
O3D O -0.2626(8) 0.0810(5) 0.2035(3) 0.090(2) Uani 1 1 d . . . . .
O4D O -0.3648(10) 0.0781(6) 0.0977(4) 0.108(3) Uani 1 1 d . . . . .
C1D C -0.0608(12) 0.3358(7) 0.0963(5) 0.084(3) Uani 1 1 d . . . . .
C2D C -0.1606(12) 0.2404(7) 0.0936(5) 0.085(3) Uani 1 1 d . . . . .
H2D H -0.215324 0.207804 0.050524 0.102 Uiso 1 1 calc R U . . .
C3D C -0.1723(12) 0.2028(7) 0.1492(5) 0.083(3) Uani 1 1 d . . . . .
H3D H -0.112894 0.234266 0.191346 0.100 Uiso 1 1 calc R U . . .
C4D C -0.2732(12) 0.1139(7) 0.1495(5) 0.081(3) Uani 1 1 d . . . . .
O1W O 0.7663(4) 1.5109(2) 0.42478(16) 0.0322(11) Uani 1 1 d . . . . .
O2W O 0.6774(4) 0.8964(2) 0.52700(16) 0.0327(11) Uani 1 1 d . . . . .
O3W O -0.2038(6) 0.5509(4) 0.0635(2) 0.0674(17) Uani 1 1 d . . . . .
O4W O -0.2980(5) -0.0880(4) -0.0236(2) 0.0533(14) Uani 1 1 d . . . . .
O1SA O 0.7811(14) 0.9233(10) 0.3409(6) 0.157(5) Uani 1 1 d . . . . .
C1SA C 0.7968(19) 0.8672(13) 0.3710(7) 0.128(6) Uani 1 1 d . . . . .
H1SA H 0.707757 0.826478 0.373050 0.154 Uiso 1 1 calc R U . . .
N1SA N 0.9008(13) 0.8435(8) 0.4030(6) 0.104(3) Uani 1 1 d . . . . .
C2SA C 0.870(3) 0.7571(14) 0.4310(11) 0.201(11) Uani 1 1 d . . . . .
H2SA H 0.778798 0.751663 0.450172 0.302 Uiso 1 1 calc R U . . .
H2SB H 0.947673 0.758476 0.467962 0.302 Uiso 1 1 calc R U . . .
H2SC H 0.864164 0.703264 0.393543 0.302 Uiso 1 1 calc R U . . .
C3SA C 1.031(2) 0.9049(16) 0.4214(12) 0.189(9) Uani 1 1 d . . . . .
H3SA H 1.031597 0.959102 0.398911 0.284 Uiso 1 1 calc R U . . .
H3SB H 1.107439 0.873835 0.406306 0.284 Uiso 1 1 calc R U . . .
H3SC H 1.048600 0.925620 0.472198 0.284 Uiso 1 1 calc R U . . .
O1SB O 0.8187(10) 0.9049(7) 0.2072(5) 0.110(3) Uani 1 1 d . . . . .
C1SB C 0.8460(16) 0.8892(10) 0.1463(7) 0.107(4) Uani 1 1 d . . . . .
H1SB H 0.781047 0.897558 0.109301 0.129 Uiso 1 1 calc R U . . .
N1SB N 0.9669(15) 0.8605(9) 0.1321(6) 0.124(4) Uani 1 1 d . . . . .
C2SB C 1.003(2) 0.8389(17) 0.0650(8) 0.174(9) Uani 1 1 d . . . . .
H2SD H 1.025051 0.776635 0.057776 0.260 Uiso 1 1 calc R U . . .
H2SE H 1.087731 0.885350 0.059481 0.260 Uiso 1 1 calc R U . . .
H2SF H 0.922322 0.839696 0.030632 0.260 Uiso 1 1 calc R U . . .
C3SB C 1.079(2) 0.8445(14) 0.1888(8) 0.143(6) Uani 1 1 d . . . . .
H3SD H 1.163913 0.896220 0.197132 0.214 Uiso 1 1 calc R U . . .
H3SE H 1.107614 0.785503 0.172911 0.214 Uiso 1 1 calc R U . . .
H3SF H 1.036735 0.841594 0.232180 0.214 Uiso 1 1 calc R U . . .
O1SC O 0.4220(12) 1.0220(8) 0.2376(4) 0.111(3) Uani 1 1 d . . . . .
C1SC C 0.3411(17) 1.0452(12) 0.2691(8) 0.116(5) Uani 1 1 d . . . . .
H1SC H 0.344913 1.031648 0.314831 0.139 Uiso 1 1 calc R U . . .
N1SC N 0.2399(12) 1.0892(9) 0.2514(5) 0.106(3) Uani 1 1 d . . . . .
C2SC C 0.149(2) 1.1196(19) 0.3033(10) 0.193(11) Uani 1 1 d . . . . .
H2SG H 0.050737 1.082413 0.290255 0.290 Uiso 1 1 calc R U . . .
H2SH H 0.149487 1.185876 0.304851 0.290 Uiso 1 1 calc R U . . .
H2SI H 0.187445 1.110731 0.349320 0.290 Uiso 1 1 calc R U . . .
C3SC C 0.210(3) 1.127(2) 0.1872(10) 0.230(13) Uani 1 1 d . . . . .
H3SG H 0.262079 1.192694 0.194284 0.346 Uiso 1 1 calc R U . . .
H3SH H 0.106868 1.123350 0.177157 0.346 Uiso 1 1 calc R U . . .
H3SI H 0.242766 1.090679 0.147832 0.346 Uiso 1 1 calc R U . . .
O1SD O 0.3114(10) 0.3889(6) 0.3201(4) 0.102(3) Uani 1 1 d . . . . .
C1SD C 0.3426(13) 0.3945(8) 0.3824(6) 0.090(3) Uani 1 1 d . . . . .
H1SD H 0.301896 0.434699 0.413723 0.108 Uiso 1 1 calc R U . . .
N1SD N 0.4300(11) 0.3476(7) 0.4083(5) 0.093(3) Uani 1 1 d . . . . .
C2SD C 0.4992(18) 0.2847(10) 0.3622(7) 0.123(5) Uani 1 1 d . . . . .
H2SJ H 0.462559 0.282225 0.313298 0.185 Uiso 1 1 calc R U . . .
H2SK H 0.476960 0.221767 0.373006 0.185 Uiso 1 1 calc R U . . .
H2SL H 0.603568 0.308812 0.369749 0.185 Uiso 1 1 calc R U . . .
C3SD C 0.4731(15) 0.3597(10) 0.4847(6) 0.111(4) Uani 1 1 d . . . . .
H3SJ H 0.419832 0.401515 0.509699 0.167 Uiso 1 1 calc R U . . .
H3SK H 0.576552 0.386719 0.495942 0.167 Uiso 1 1 calc R U . . .
H3SL H 0.451483 0.298687 0.498977 0.167 Uiso 1 1 calc R U . . .
O1SE O 0.3068(11) 0.3869(7) 0.1832(4) 0.111(3) Uani 1 1 d . . . . .
C1SE C 0.3280(16) 0.3795(9) 0.1226(6) 0.102(4) Uani 1 1 d . . . . .
H1SE H 0.262097 0.397855 0.091146 0.123 Uiso 1 1 calc R U . . .
N1SE N 0.4351(14) 0.3482(9) 0.0974(6) 0.113(4) Uani 1 1 d . . . . .
C2SE C 0.450(3) 0.3360(15) 0.0191(10) 0.189(10) Uani 1 1 d . . . . .
H2SM H 0.414237 0.270117 -0.002946 0.284 Uiso 1 1 calc R U . . .
H2SN H 0.551659 0.355489 0.013308 0.284 Uiso 1 1 calc R U . . .
H2SO H 0.394213 0.374533 -0.002827 0.284 Uiso 1 1 calc R U . . .
C3SE C 0.545(2) 0.3120(18) 0.1464(12) 0.187(9) Uani 1 1 d . . . . .
H3SM H 0.641041 0.351589 0.149977 0.280 Uiso 1 1 calc R U . . .
H3SN H 0.546167 0.247277 0.126516 0.280 Uiso 1 1 calc R U . . .
H3SO H 0.514145 0.314842 0.192864 0.280 Uiso 1 1 calc R U . . .
O1SF O -0.0307(12) 0.5325(6) 0.2560(4) 0.110(3) Uani 1 1 d . . . . .
C1SF C -0.1550(13) 0.5211(11) 0.2569(6) 0.095(4) Uani 1 1 d . . . . .
H1SF H -0.200652 0.460477 0.262899 0.114 Uiso 1 1 calc R U . . .
N1SF N -0.2369(14) 0.5754(10) 0.2515(5) 0.110(4) Uani 1 1 d . . . . .
C2SF C -0.178(2) 0.6672(12) 0.2368(9) 0.145(6) Uani 1 1 d . . . . .
H2SP H -0.090857 0.696744 0.269286 0.217 Uiso 1 1 calc R U . . .
H2SQ H -0.249542 0.706063 0.242355 0.217 Uiso 1 1 calc R U . . .
H2SR H -0.155357 0.660574 0.188803 0.217 Uiso 1 1 calc R U . . .
C3SF C -0.382(2) 0.5552(14) 0.2558(13) 0.195(10) Uani 1 1 d . . . . .
H3SP H -0.418025 0.487196 0.246765 0.292 Uiso 1 1 calc R U . . .
H3SQ H -0.432535 0.582082 0.221013 0.292 Uiso 1 1 calc R U . . .
H3SR H -0.399316 0.581872 0.302555 0.292 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 0.0047 0.0022 '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 0.0089 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0081 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.9820 0.6376 '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
O1A Y1 O1A 180.0(3) . 2_786 ?
O1A Y1 O3B 88.3(2) . 2_676 ?
O1A Y1 O3B 91.7(2) 2_786 2_676 ?
O1A Y1 O3B 91.7(2) . 1_665 ?
O1A Y1 O3B 88.3(2) 2_786 1_665 ?
O3B Y1 O3B 180.0 2_676 1_665 ?
O1A Y1 O1W 86.6(3) . . ?
O1A Y1 O1W 93.4(3) 2_786 . ?
O3B Y1 O1W 88.8(2) 2_676 . ?
O3B Y1 O1W 91.2(2) 1_665 . ?
O1A Y1 O1W 93.4(3) . 2_786 ?
O1A Y1 O1W 86.6(3) 2_786 2_786 ?
O3B Y1 O1W 91.2(2) 2_676 2_786 ?
O3B Y1 O1W 88.8(2) 1_665 2_786 ?
O1W Y1 O1W 180.00(12) . 2_786 ?
O1B Y2 O1B 180.0 2_676 . ?
O1B Y2 O3A 94.6(2) 2_676 2_676 ?
O1B Y2 O3A 85.4(2) . 2_676 ?
O1B Y2 O3A 85.4(2) 2_676 . ?
O1B Y2 O3A 94.6(2) . . ?
O3A Y2 O3A 180.0 2_676 . ?
O1B Y2 O2W 91.3(3) 2_676 . ?
O1B Y2 O2W 88.7(3) . . ?
O3A Y2 O2W 87.3(2) 2_676 . ?
O3A Y2 O2W 92.7(2) . . ?
O1B Y2 O2W 88.7(3) 2_676 2_676 ?
O1B Y2 O2W 91.3(3) . 2_676 ?
O3A Y2 O2W 92.7(2) 2_676 2_676 ?
O3A Y2 O2W 87.3(2) . 2_676 ?
O2W Y2 O2W 180.0 . 2_676 ?
O4A Y3 O1C 158.9(4) . . ?
O4A Y3 O2B 97.6(3) . . ?
O1C Y3 O2B 82.1(2) . . ?
O4A Y3 O3D 81.4(3) . 1_665 ?
O1C Y3 O3D 93.8(2) . 1_665 ?
O2B Y3 O3D 166.2(4) . 1_665 ?
O4A Y3 O1SB 121.7(4) . . ?
O1C Y3 O1SB 76.8(3) . . ?
O2B Y3 O1SB 113.5(4) . . ?
O3D Y3 O1SB 78.0(3) 1_665 . ?
O4A Y3 O1SA 70.9(5) . . ?
O1C Y3 O1SA 129.0(4) . . ?
O2B Y3 O1SA 77.5(4) . . ?
O3D Y3 O1SA 114.7(4) 1_665 . ?
O1SB Y3 O1SA 69.8(4) . . ?
O4A Y3 O1SC 78.3(4) . . ?
O1C Y3 O1SC 80.8(3) . . ?
O2B Y3 O1SC 81.9(4) . . ?
O3D Y3 O1SC 84.5(3) 1_665 . ?
O1SB Y3 O1SC 150.3(3) . . ?
O1SA Y3 O1SC 139.8(4) . . ?
O4B Y4 O1D 156.8(3) . . ?
O4B Y4 O2A 93.8(2) . 1_445 ?
O1D Y4 O2A 82.9(2) . 1_445 ?
O4B Y4 O3C 84.2(2) . . ?
O1D Y4 O3C 93.3(2) . . ?
O2A Y4 O3C 165.4(3) 1_445 . ?
O4B Y4 O1SE 126.2(3) . . ?
O1D Y4 O1SE 75.0(4) . . ?
O2A Y4 O1SE 115.6(3) 1_445 . ?
O3C Y4 O1SE 76.6(3) . . ?
O4B Y4 O1SF 76.2(3) . . ?
O1D Y4 O1SF 80.6(3) . . ?
O2A Y4 O1SF 83.1(3) 1_445 . ?
O3C Y4 O1SF 82.4(3) . . ?
O1SE Y4 O1SF 146.5(3) . . ?
O4B Y4 O1SD 75.0(3) . . ?
O1D Y4 O1SD 125.8(3) . . ?
O2A Y4 O1SD 77.0(3) 1_445 . ?
O3C Y4 O1SD 116.1(3) . . ?
O1SE Y4 O1SD 69.9(3) . . ?
O1SF Y4 O1SD 143.6(3) . . ?
O4C Y5 O4C 180.0 . 2_565 ?
O4C Y5 O2D 88.8(3) . 2_565 ?
O4C Y5 O2D 91.2(3) 2_565 2_565 ?
O4C Y5 O2D 91.2(3) . . ?
O4C Y5 O2D 88.8(3) 2_565 . ?
O2D Y5 O2D 180.0 2_565 . ?
O4C Y5 O3W 90.3(3) . . ?
O4C Y5 O3W 89.7(3) 2_565 . ?
O2D Y5 O3W 94.3(3) 2_565 . ?
O2D Y5 O3W 85.7(3) . . ?
O4C Y5 O3W 89.7(3) . 2_565 ?
O4C Y5 O3W 90.3(3) 2_565 2_565 ?
O2D Y5 O3W 85.7(3) 2_565 2_565 ?
O2D Y5 O3W 94.3(3) . 2_565 ?
O3W Y5 O3W 180.0(3) . 2_565 ?
O4D Y6 O4D 180.0(3) 2_455 . ?
O4D Y6 O2C 93.5(2) 2_455 2_565 ?
O4D Y6 O2C 86.5(2) . 2_565 ?
O4D Y6 O2C 86.5(2) 2_455 1_445 ?
O4D Y6 O2C 93.5(2) . 1_445 ?
O2C Y6 O2C 180.0(3) 2_565 1_445 ?
O4D Y6 O4W 88.0(3) 2_455 2_455 ?
O4D Y6 O4W 92.0(3) . 2_455 ?
O2C Y6 O4W 87.4(3) 2_565 2_455 ?
O2C Y6 O4W 92.6(3) 1_445 2_455 ?
O4D Y6 O4W 92.0(3) 2_455 . ?
O4D Y6 O4W 88.0(3) . . ?
O2C Y6 O4W 92.6(3) 2_565 . ?
O2C Y6 O4W 87.4(3) 1_445 . ?
O4W Y6 O4W 180.0 2_455 . ?
C1A O1A Y1 150.7(9) . . ?
C1A O2A Y4 142.6(7) . 1_665 ?
C4A O3A Y2 143.1(7) . . ?
C4A O4A Y3 163.8(10) . . ?
O1A C1A O2A 124.5(9) . . ?
O1A C1A C2A 119.7(8) . . ?
O2A C1A C2A 115.7(9) . . ?
C3A C2A C1A 123.3(9) . . ?
C3A C2A H2A 118.3 . . ?
C1A C2A H2A 118.3 . . ?
C2A C3A C4A 122.6(9) . . ?
C2A C3A H3A 118.7 . . ?
C4A C3A H3A 118.7 . . ?
O4A C4A O3A 124.5(9) . . ?
O4A C4A C3A 116.7(8) . . ?
O3A C4A C3A 118.9(9) . . ?
C1B O1B Y2 160.8(9) . . ?
C1B O2B Y3 140.7(7) . . ?
C4B O3B Y1 146.4(7) . 1_445 ?
C4B O4B Y4 156.9(8) . . ?
O2B C1B O1B 124.9(9) . . ?
O2B C1B C2B 115.8(9) . . ?
O1B C1B C2B 119.2(8) . . ?
C3B C2B C1B 123.8(10) . . ?
C3B C2B H2B 118.1 . . ?
C1B C2B H2B 118.1 . . ?
C2B C3B C4B 123.2(10) . . ?
C2B C3B H3B 118.4 . . ?
C4B C3B H3B 118.4 . . ?
O3B C4B O4B 124.5(9) . . ?
O3B C4B C3B 118.1(10) . . ?
O4B C4B C3B 117.4(8) . . ?
C1C O1C Y3 153.7(8) . . ?
C1C O2C Y6 140.5(7) . 1_665 ?
C4C O3C Y4 141.1(7) . . ?
C4C O4C Y5 177.8(10) . . ?
O1C C1C O2C 125.5(8) . . ?
O1C C1C C2C 118.3(8) . . ?
O2C C1C C2C 116.0(8) . . ?
C3C C2C C1C 122.5(9) . . ?
C3C C2C H2C 118.8 . . ?
C1C C2C H2C 118.8 . . ?
C2C C3C C4C 123.2(10) . . ?
C2C C3C H3C 118.4 . . ?
C4C C3C H3C 118.4 . . ?
O4C C4C O3C 124.5(9) . . ?
O4C C4C C3C 119.6(8) . . ?
O3C C4C C3C 115.8(9) . . ?
C1D O1D Y4 177.5(6) . . ?
C1D O2D Y5 143.3(7) . . ?
C4D O3D Y3 141.4(7) . 1_445 ?
C4D O4D Y6 170.0(10) . . ?
O1D C1D O2D 124.1(9) . . ?
O1D C1D C2D 118.0(8) . . ?
O2D C1D C2D 117.9(8) . . ?
C3D C2D C1D 121.7(9) . . ?
C3D C2D H2D 119.2 . . ?
C1D C2D H2D 119.2 . . ?
C2D C3D C4D 123.2(9) . . ?
C2D C3D H3D 118.4 . . ?
C4D C3D H3D 118.4 . . ?
O3D C4D O4D 124.3(9) . . ?
O3D C4D C3D 116.4(9) . . ?
O4D C4D C3D 119.3(8) . . ?
C1SA O1SA Y3 144.0(14) . . ?
O1SA C1SA N1SA 137(2) . . ?
O1SA C1SA H1SA 111.3 . . ?
N1SA C1SA H1SA 111.3 . . ?
C1SA N1SA C3SA 120.3(15) . . ?
C1SA N1SA C2SA 118.0(16) . . ?
C3SA N1SA C2SA 120.7(17) . . ?
N1SA C2SA H2SA 109.5 . . ?
N1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
N1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
N1SA C3SA H3SA 109.5 . . ?
N1SA C3SA H3SB 109.5 . . ?
H3SA C3SA H3SB 109.5 . . ?
N1SA C3SA H3SC 109.5 . . ?
H3SA C3SA H3SC 109.5 . . ?
H3SB C3SA H3SC 109.5 . . ?
C1SB O1SB Y3 131.0(10) . . ?
O1SB C1SB N1SB 120.7(15) . . ?
O1SB C1SB H1SB 119.6 . . ?
N1SB C1SB H1SB 119.6 . . ?
C1SB N1SB C2SB 124.2(16) . . ?
C1SB N1SB C3SB 123.5(12) . . ?
C2SB N1SB C3SB 112.4(15) . . ?
N1SB C2SB H2SD 109.5 . . ?
N1SB C2SB H2SE 109.5 . . ?
H2SD C2SB H2SE 109.5 . . ?
N1SB C2SB H2SF 109.5 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 109.5 . . ?
N1SB C3SB H3SD 109.5 . . ?
N1SB C3SB H3SE 109.5 . . ?
H3SD C3SB H3SE 109.5 . . ?
N1SB C3SB H3SF 109.5 . . ?
H3SD C3SB H3SF 109.5 . . ?
H3SE C3SB H3SF 109.5 . . ?
C1SC O1SC Y3 139.0(11) . . ?
O1SC C1SC N1SC 128.6(15) . . ?
O1SC C1SC H1SC 115.7 . . ?
N1SC C1SC H1SC 115.7 . . ?
C1SC N1SC C2SC 119.7(14) . . ?
C1SC N1SC C3SC 130.1(16) . . ?
C2SC N1SC C3SC 109.6(18) . . ?
N1SC C2SC H2SG 109.5 . . ?
N1SC C2SC H2SH 109.5 . . ?
H2SG C2SC H2SH 109.5 . . ?
N1SC C2SC H2SI 109.5 . . ?
H2SG C2SC H2SI 109.5 . . ?
H2SH C2SC H2SI 109.5 . . ?
N1SC C3SC H3SG 109.5 . . ?
N1SC C3SC H3SH 109.5 . . ?
H3SG C3SC H3SH 109.5 . . ?
N1SC C3SC H3SI 109.5 . . ?
H3SG C3SC H3SI 109.5 . . ?
H3SH C3SC H3SI 109.5 . . ?
C1SD O1SD Y4 134.4(9) . . ?
O1SD C1SD N1SD 122.8(12) . . ?
O1SD C1SD H1SD 118.6 . . ?
N1SD C1SD H1SD 118.6 . . ?
C1SD N1SD C3SD 121.8(11) . . ?
C1SD N1SD C2SD 121.2(10) . . ?
C3SD N1SD C2SD 116.8(11) . . ?
N1SD C2SD H2SJ 109.5 . . ?
N1SD C2SD H2SK 109.5 . . ?
H2SJ C2SD H2SK 109.5 . . ?
N1SD C2SD H2SL 109.5 . . ?
H2SJ C2SD H2SL 109.5 . . ?
H2SK C2SD H2SL 109.5 . . ?
N1SD C3SD H3SJ 109.5 . . ?
N1SD C3SD H3SK 109.5 . . ?
H3SJ C3SD H3SK 109.5 . . ?
N1SD C3SD H3SL 109.5 . . ?
H3SJ C3SD H3SL 109.5 . . ?
H3SK C3SD H3SL 109.5 . . ?
C1SE O1SE Y4 136.6(10) . . ?
O1SE C1SE N1SE 124.9(14) . . ?
O1SE C1SE H1SE 117.5 . . ?
N1SE C1SE H1SE 117.5 . . ?
C1SE N1SE C2SE 121.9(15) . . ?
C1SE N1SE C3SE 120.0(13) . . ?
C2SE N1SE C3SE 117.8(16) . . ?
N1SE C2SE H2SM 109.5 . . ?
N1SE C2SE H2SN 109.5 . . ?
H2SM C2SE H2SN 109.5 . . ?
N1SE C2SE H2SO 109.5 . . ?
H2SM C2SE H2SO 109.5 . . ?
H2SN C2SE H2SO 109.5 . . ?
N1SE C3SE H3SM 109.5 . . ?
N1SE C3SE H3SN 109.5 . . ?
H3SM C3SE H3SN 109.5 . . ?
N1SE C3SE H3SO 109.5 . . ?
H3SM C3SE H3SO 109.5 . . ?
H3SN C3SE H3SO 109.5 . . ?
C1SF O1SF Y4 141.6(11) . . ?
O1SF C1SF N1SF 130.4(15) . . ?
O1SF C1SF H1SF 114.8 . . ?
N1SF C1SF H1SF 114.8 . . ?
C1SF N1SF C3SF 125.4(15) . . ?
C1SF N1SF C2SF 118.5(14) . . ?
C3SF N1SF C2SF 116.0(17) . . ?
N1SF C2SF H2SP 109.5 . . ?
N1SF C2SF H2SQ 109.5 . . ?
H2SP C2SF H2SQ 109.5 . . ?
N1SF C2SF H2SR 109.5 . . ?
H2SP C2SF H2SR 109.5 . . ?
H2SQ C2SF H2SR 109.5 . . ?
N1SF C3SF H3SP 109.5 . . ?
N1SF C3SF H3SQ 109.5 . . ?
H3SP C3SF H3SQ 109.5 . . ?
N1SF C3SF H3SR 109.5 . . ?
H3SP C3SF H3SR 109.5 . . ?
H3SQ C3SF H3SR 109.5 . . ?
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
Y1 O1A 2.226(8) . ?
Y1 O1A 2.226(8) 2_786 ?
Y1 O3B 2.271(6) 2_676 ?
Y1 O3B 2.271(6) 1_665 ?
Y1 O1W 2.608(4) . ?
Y1 O1W 2.608(4) 2_786 ?
Y2 O1B 2.225(7) 2_676 ?
Y2 O1B 2.225(7) . ?
Y2 O3A 2.270(6) 2_676 ?
Y2 O3A 2.270(6) . ?
Y2 O2W 2.583(4) . ?
Y2 O2W 2.583(4) 2_676 ?
Y3 O4A 2.222(8) . ?
Y3 O1C 2.253(7) . ?
Y3 O2B 2.267(7) . ?
Y3 O3D 2.282(6) 1_665 ?
Y3 O1SB 2.301(10) . ?
Y3 O1SA 2.345(12) . ?
Y3 O1SC 2.386(12) . ?
Y4 O4B 2.252(7) . ?
Y4 O1D 2.253(7) . ?
Y4 O2A 2.285(6) 1_445 ?
Y4 O3C 2.292(6) . ?
Y4 O1SE 2.320(10) . ?
Y4 O1SF 2.328(11) . ?
Y4 O1SD 2.350(9) . ?
Y5 O4C 2.218(7) . ?
Y5 O4C 2.218(7) 2_565 ?
Y5 O2D 2.246(7) 2_565 ?
Y5 O2D 2.246(7) . ?
Y5 O3W 2.583(5) . ?
Y5 O3W 2.583(5) 2_565 ?
Y6 O4D 2.210(7) 2_455 ?
Y6 O4D 2.210(7) . ?
Y6 O2C 2.260(6) 2_565 ?
Y6 O2C 2.260(6) 1_445 ?
Y6 O4W 2.577(5) 2_455 ?
Y6 O4W 2.577(5) . ?
O1A C1A 1.252(12) . ?
O2A C1A 1.260(11) . ?
O3A C4A 1.239(11) . ?
O4A C4A 1.233(12) . ?
C1A C2A 1.498(13) . ?
C2A C3A 1.297(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.498(14) . ?
C3A H3A 0.9500 . ?
O1B C1B 1.258(12) . ?
O2B C1B 1.222(12) . ?
O3B C4B 1.240(12) . ?
O4B C4B 1.261(13) . ?
C1B C2B 1.501(14) . ?
C2B C3B 1.297(14) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.496(13) . ?
C3B H3B 0.9500 . ?
O1C C1C 1.244(12) . ?
O2C C1C 1.268(12) . ?
O3C C4C 1.253(11) . ?
O4C C4C 1.246(12) . ?
C1C C2C 1.513(13) . ?
C2C C3C 1.310(14) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.486(13) . ?
C3C H3C 0.9500 . ?
O1D C1D 1.230(11) . ?
O2D C1D 1.235(11) . ?
O3D C4D 1.241(11) . ?
O4D C4D 1.243(12) . ?
C1D C2D 1.532(13) . ?
C2D C3D 1.307(13) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.474(13) . ?
C3D H3D 0.9500 . ?
O1SA C1SA 1.122(17) . ?
C1SA N1SA 1.267(18) . ?
C1SA H1SA 0.9500 . ?
N1SA C3SA 1.37(2) . ?
N1SA C2SA 1.466(19) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
C3SA H3SA 0.9800 . ?
C3SA H3SB 0.9800 . ?
C3SA H3SC 0.9800 . ?
O1SB C1SB 1.240(15) . ?
C1SB N1SB 1.35(2) . ?
C1SB H1SB 0.9500 . ?
N1SB C2SB 1.394(19) . ?
N1SB C3SB 1.55(2) . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
C3SB H3SD 0.9800 . ?
C3SB H3SE 0.9800 . ?
C3SB H3SF 0.9800 . ?
O1SC C1SC 1.108(19) . ?
C1SC N1SC 1.32(2) . ?
C1SC H1SC 0.9500 . ?
N1SC C2SC 1.47(2) . ?
N1SC C3SC 1.49(2) . ?
C2SC H2SG 0.9800 . ?
C2SC H2SH 0.9800 . ?
C2SC H2SI 0.9800 . ?
C3SC H3SG 0.9800 . ?
C3SC H3SH 0.9800 . ?
C3SC H3SI 0.9800 . ?
O1SD C1SD 1.215(12) . ?
C1SD N1SD 1.308(15) . ?
C1SD H1SD 0.9500 . ?
N1SD C3SD 1.487(15) . ?
N1SD C2SD 1.487(18) . ?
C2SD H2SJ 0.9800 . ?
C2SD H2SK 0.9800 . ?
C2SD H2SL 0.9800 . ?
C3SD H3SJ 0.9800 . ?
C3SD H3SK 0.9800 . ?
C3SD H3SL 0.9800 . ?
O1SE C1SE 1.215(14) . ?
C1SE N1SE 1.314(18) . ?
C1SE H1SE 0.9500 . ?
N1SE C2SE 1.54(2) . ?
N1SE C3SE 1.59(3) . ?
C2SE H2SM 0.9800 . ?
C2SE H2SN 0.9800 . ?
C2SE H2SO 0.9800 . ?
C3SE H3SM 0.9800 . ?
C3SE H3SN 0.9800 . ?
C3SE H3SO 0.9800 . ?
O1SF C1SF 1.170(15) . ?
C1SF N1SF 1.242(19) . ?
C1SF H1SF 0.9500 . ?
N1SF C3SF 1.38(2) . ?
N1SF C2SF 1.452(19) . ?
C2SF H2SP 0.9800 . ?
C2SF H2SQ 0.9800 . ?
C2SF H2SR 0.9800 . ?
C3SF H3SP 0.9800 . ?
C3SF H3SQ 0.9800 . ?
C3SF H3SR 0.9800 . ?
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
Y1 O1A C1A O2A 89.6(17) . . . . ?
Y1 O1A C1A C2A -92.2(15) . . . . ?
Y4 O2A C1A O1A 8(2) 1_665 . . . ?
Y4 O2A C1A C2A -170.6(9) 1_665 . . . ?
O1A C1A C2A C3A 4.6(19) . . . . ?
O2A C1A C2A C3A -177.0(12) . . . . ?
C1A C2A C3A C4A 176.8(10) . . . . ?
Y3 O4A C4A O3A -68(3) . . . . ?
Y3 O4A C4A C3A 112(2) . . . . ?
Y2 O3A C4A O4A -14(2) . . . . ?
Y2 O3A C4A C3A 167.1(9) . . . . ?
C2A C3A C4A O4A -0.4(19) . . . . ?
C2A C3A C4A O3A 178.9(12) . . . . ?
Y3 O2B C1B O1B 6(2) . . . . ?
Y3 O2B C1B C2B -171.3(9) . . . . ?
Y2 O1B C1B O2B -89(2) . . . . ?
Y2 O1B C1B C2B 88(2) . . . . ?
O2B C1B C2B C3B 173.1(13) . . . . ?
O1B C1B C2B C3B -4(2) . . . . ?
C1B C2B C3B C4B -179.3(11) . . . . ?
Y1 O3B C4B O4B 4(2) 1_445 . . . ?
Y1 O3B C4B C3B -175.9(9) 1_445 . . . ?
Y4 O4B C4B O3B 76.7(19) . . . . ?
Y4 O4B C4B C3B -103.6(16) . . . . ?
C2B C3B C4B O3B -167.5(12) . . . . ?
C2B C3B C4B O4B 12.7(18) . . . . ?
Y3 O1C C1C O2C 81.6(17) . . . . ?
Y3 O1C C1C C2C -102.8(15) . . . . ?
Y6 O2C C1C O1C 14(2) 1_665 . . . ?
Y6 O2C C1C C2C -162.1(8) 1_665 . . . ?
O1C C1C C2C C3C 10.8(18) . . . . ?
O2C C1C C2C C3C -173.1(12) . . . . ?
C1C C2C C3C C4C 176.4(11) . . . . ?
Y4 O3C C4C O4C -9(2) . . . . ?
Y4 O3C C4C C3C 172.4(9) . . . . ?
C2C C3C C4C O4C 5(2) . . . . ?
C2C C3C C4C O3C -176.2(12) . . . . ?
Y5 O2D C1D O1D -23(2) . . . . ?
Y5 O2D C1D C2D 159.0(10) . . . . ?
O1D C1D C2D C3D 2.7(19) . . . . ?
O2D C1D C2D C3D -178.9(13) . . . . ?
C1D C2D C3D C4D 176.4(11) . . . . ?
Y3 O3D C4D O4D -1(2) 1_445 . . . ?
Y3 O3D C4D C3D 176.5(9) 1_445 . . . ?
Y6 O4D C4D O3D -87(4) . . . . ?
Y6 O4D C4D C3D 95(4) . . . . ?
C2D C3D C4D O3D 172.5(12) . . . . ?
C2D C3D C4D O4D -9(2) . . . . ?
Y3 O1SA C1SA N1SA 152.8(17) . . . . ?
O1SA C1SA N1SA C3SA 16(3) . . . . ?
O1SA C1SA N1SA C2SA -175(2) . . . . ?
Y3 O1SB C1SB N1SB 177.1(9) . . . . ?
O1SB C1SB N1SB C2SB 178.1(16) . . . . ?
O1SB C1SB N1SB C3SB 0(2) . . . . ?
Y3 O1SC C1SC N1SC 170.8(10) . . . . ?
O1SC C1SC N1SC C2SC -175.7(18) . . . . ?
O1SC C1SC N1SC C3SC -5(3) . . . . ?
Y4 O1SD C1SD N1SD 175.9(8) . . . . ?
O1SD C1SD N1SD C3SD 176.4(11) . . . . ?
O1SD C1SD N1SD C2SD 1.0(18) . . . . ?
Y4 O1SE C1SE N1SE 171.6(9) . . . . ?
O1SE C1SE N1SE C2SE 176.7(14) . . . . ?
O1SE C1SE N1SE C3SE 3(2) . . . . ?
Y4 O1SF C1SF N1SF -170.7(10) . . . . ?
O1SF C1SF N1SF C3SF -177.6(18) . . . . ?
O1SF C1SF N1SF C2SF 5(2) . . . . ?
