#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/55/4335505.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_4335505
loop_
_publ_author_name
'Jingui Duan'
'Masakazu Higuchi'
'Maw Lin Foo'
'Satoshi Horike'
'Koya Prabhakara Rao'
'Susumu Kitagawa'
_publ_section_title
;
 A Family of Rare Earth Porous Coordination Polymers with Different
 Flexibility for CO2/C2H4 and CO2/C2H6 Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8244
_journal_page_last               8249
_journal_paper_doi               10.1021/ic401157n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C33 H25 N4 O10 Y'
_chemical_formula_sum            'C33 H25 N4 O10 Y'
_chemical_formula_weight         726.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.418(4)
_cell_length_b                   7.9129(16)
_cell_length_c                   39.212(11)
_cell_measurement_temperature    223(2)
_cell_volume                     5415(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34236
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.891
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.612
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0089(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1358
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3663
_refine_ls_wR_factor_ref         0.3821
_reflns_number_gt                5957
_reflns_number_total             9519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401157n_si_003.cif
_cod_data_source_block           Y-PCP
_cod_original_sg_symbol_Hall     -P2yc
_cod_database_code               4335505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C -0.3657(5) 0.5262(11) 0.0488(3) 0.044(2) Uani 1 1 d .
C2 C -0.2877(5) 0.4743(11) 0.0638(2) 0.041(2) Uani 1 1 d .
C3 C -0.2670(5) 0.3921(11) 0.0400(3) 0.048(2) Uani 1 1 d .
H3 H -0.3049 0.3641 0.0137 0.058 Uiso 1 1 calc R
C4 C -0.1882(5) 0.3478(12) 0.0547(3) 0.049(2) Uani 1 1 d .
H4 H -0.1752 0.2957 0.0374 0.059 Uiso 1 1 calc R
C5 C -0.1319(5) 0.3806(13) 0.0933(3) 0.055(2) Uani 1 1 d .
C6 C -0.1582(5) 0.4579(14) 0.1193(3) 0.060(3) Uani 1 1 d .
H6 H -0.1218 0.4848 0.1459 0.072 Uiso 1 1 calc R
C7 C -0.2322(5) 0.4890(12) 0.1052(3) 0.052(2) Uani 1 1 d .
H7 H -0.2478 0.5213 0.1229 0.062 Uiso 1 1 calc R
C8 C -0.0205(6) 0.2445(12) 0.0973(3) 0.056(3) Uani 1 1 d .
C9 C 0.0593(6) 0.2193(15) 0.1254(3) 0.059(3) Uani 1 1 d .
C10 C 0.1020(6) 0.1622(17) 0.1085(3) 0.070(3) Uani 1 1 d .
H10 H 0.0774 0.1468 0.0807 0.083 Uiso 1 1 calc R
C11 C 0.1831(6) 0.1272(15) 0.1333(3) 0.063(3) Uani 1 1 d .
C12 C 0.2152(5) 0.1366(13) 0.1740(2) 0.055(3) Uani 1 1 d .
H12 H 0.2664 0.1030 0.1909 0.065 Uiso 1 1 calc R
C13 C 0.1754(5) 0.1921(14) 0.1902(3) 0.055(3) Uani 1 1 d .
C14 C 0.0995(6) 0.2333(12) 0.1683(3) 0.052(3) Uani 1 1 d .
H14 H 0.0737 0.2703 0.1810 0.063 Uiso 1 1 calc R
C15 C 0.2314(6) 0.0810(16) 0.1169(3) 0.067(3) Uani 1 1 d .
C16 C 0.2462(5) 0.0978(14) 0.0573(3) 0.059(3) Uani 1 1 d .
C17 C 0.2446(8) 0.2236(13) 0.0330(4) 0.067(3) Uani 1 1 d .
H17 H 0.2151 0.3216 0.0284 0.081 Uiso 1 1 calc R
C18 C 0.2884(6) 0.2013(13) 0.0151(3) 0.051(2) Uani 1 1 d .
H18 H 0.2928 0.2929 0.0011 0.062 Uiso 1 1 calc R
C19 C 0.3251(5) 0.0530(11) 0.0169(3) 0.049(2) Uani 1 1 d .
C20 C 0.3227(6) -0.0703(14) 0.0419(3) 0.059(3) Uani 1 1 d .
H20 H 0.3467 -0.1747 0.0443 0.071 Uiso 1 1 calc R
C21 C 0.2870(7) -0.0466(15) 0.0632(3) 0.069(3) Uani 1 1 d .
H21 H 0.2908 -0.1286 0.0815 0.083 Uiso 1 1 calc R
C22 C 0.3756(5) 0.0322(12) 0.0010(3) 0.048(2) Uani 1 1 d .
C23 C 0.2124(6) 0.2196(15) 0.2347(3) 0.062(3) Uani 1 1 d .
C24 C 0.3145(5) 0.1308(14) 0.3017(3) 0.051(2) Uani 1 1 d .
C25 C 0.3458(6) -0.0207(15) 0.3214(3) 0.066(3) Uani 1 1 d .
H25 H 0.3397 -0.1196 0.3067 0.079 Uiso 1 1 calc R
C26 C 0.3843(6) -0.0252(13) 0.3606(3) 0.063(3) Uani 1 1 d .
H26 H 0.4037 -0.1292 0.3736 0.076 Uiso 1 1 calc R
C27 C 0.3976(6) 0.1245(11) 0.3844(2) 0.047(2) Uani 1 1 d .
C28 C 0.3643(7) 0.2749(12) 0.3637(3) 0.059(3) Uani 1 1 d .
H28 H 0.3691 0.3755 0.3776 0.070 Uiso 1 1 calc R
C29 C 0.3236(6) 0.2723(12) 0.3216(3) 0.050(3) Uani 1 1 d .
H29 H 0.3025 0.3732 0.3074 0.060 Uiso 1 1 calc R
C30 C 0.4387(5) 0.1158(11) 0.4288(3) 0.044(2) Uani 1 1 d .
C31 C -0.5388(6) 0.5034(12) 0.0747(3) 0.058(3) Uani 1 1 d .
H31 H -0.5513 0.4127 0.0568 0.070 Uiso 1 1 calc R
C32 C -0.5570(7) 0.3118(17) 0.1166(4) 0.078(3) Uani 1 1 d .
H32A H -0.5778 0.2393 0.0933 0.116 Uiso 1 1 calc R
H32B H -0.5943 0.3237 0.1247 0.116 Uiso 1 1 calc R
H32C H -0.5105 0.2619 0.1382 0.116 Uiso 1 1 calc R
C33 C -0.5134(10) 0.5936(19) 0.1380(4) 0.108(5) Uani 1 1 d .
H33A H -0.4666 0.6468 0.1426 0.162 Uiso 1 1 calc R
H33B H -0.5033 0.5336 0.1618 0.162 Uiso 1 1 calc R
H33C H -0.5521 0.6795 0.1315 0.162 Uiso 1 1 calc R
N1 N -0.0567(4) 0.3439(11) 0.1124(2) 0.052(2) Uani 1 1 d .
H1A H -0.0265 0.3884 0.1368 0.062 Uiso 1 1 d R
N2 N 0.2072(5) 0.1387(11) 0.0785(2) 0.061(2) Uani 1 1 d .
H2A H 0.1653 0.2047 0.0662 0.073 Uiso 1 1 d R
N3 N 0.2720(6) 0.1182(12) 0.2590(2) 0.075(3) Uani 1 1 d .
H3A H 0.2861 0.0386 0.2476 0.090 Uiso 1 1 d R
N4 N -0.5394(5) 0.4816(12) 0.1067(2) 0.065(2) Uani 1 1 d .
O1 O -0.3802(3) 0.6243(7) 0.06973(16) 0.0416(14) Uani 1 1 d .
O2 O -0.4216(3) 0.4960(6) 0.01312(16) 0.0357(13) Uani 1 1 d .
O3 O 0.3959(3) 0.1604(7) -0.00955(19) 0.0508(16) Uani 1 1 d .
O4 O 0.3940(3) -0.1214(8) -0.00228(17) 0.0483(15) Uani 1 1 d .
O5 O 0.4574(3) -0.0277(7) 0.44498(17) 0.0428(14) Uani 1 1 d .
O6 O 0.4428(3) 0.2508(5) 0.44866(14) 0.0210(11) Uani 1 1 d .
O7 O -0.0533(4) 0.1890(14) 0.0646(3) 0.089(3) Uani 1 1 d .
O8 O 0.2882(5) 0.0027(16) 0.1374(2) 0.116(4) Uani 1 1 d .
O9 O 0.1904(6) 0.3304(16) 0.2483(3) 0.123(4) Uani 1 1 d .
O10 O -0.5217(4) 0.6446(8) 0.0665(2) 0.0597(18) Uani 1 1 d .
Y1 Y -0.49574(5) 0.74007(8) 0.01649(2) 0.0313(4) Uani 1 1 d .
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'
Y Y -2.7962 3.5667 '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
O1 C1 O2 116.3(8) . .
O1 C1 C2 119.3(7) . .
O2 C1 C2 124.0(9) . .
O1 C1 Y1 56.3(4) . .
O2 C1 Y1 61.9(4) . .
C2 C1 Y1 158.9(6) . .
C3 C2 C7 118.0(8) . .
C3 C2 C1 121.5(8) . .
C7 C2 C1 120.0(8) . .
C2 C3 C4 121.2(9) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 121.0(9) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C4 129.2(9) . .
N1 C5 C6 114.7(8) . .
C4 C5 C6 115.9(8) . .
C7 C6 C5 121.3(8) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C2 121.3(9) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
O7 C8 N1 122.6(9) . .
O7 C8 C9 124.3(10) . .
N1 C8 C9 113.1(8) . .
C10 C9 C8 114.6(9) . .
C10 C9 C14 117.1(9) . .
C8 C9 C14 128.1(9) . .
C9 C10 C11 121.0(8) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 117.3(8) . .
C12 C11 C15 119.6(9) . .
C10 C11 C15 123.1(9) . .
C13 C12 C11 121.8(9) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 123.5(10) . .
C12 C13 C23 122.0(8) . .
C14 C13 C23 114.5(9) . .
C13 C14 C9 119.1(10) . .
C13 C14 H14 120.5 . .
C9 C14 H14 120.4 . .
O8 C15 N2 125.1(10) . .
O8 C15 C11 118.4(9) . .
N2 C15 C11 116.5(9) . .
C21 C16 C17 121.4(9) . .
C21 C16 N2 123.9(10) . .
C17 C16 N2 114.5(9) . .
C16 C17 C18 117.8(9) . .
C16 C17 H17 121.1 . .
C18 C17 H17 121.1 . .
C19 C18 C17 123.6(9) . .
C19 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
C18 C19 C20 114.4(8) . .
C18 C19 C22 124.0(9) . .
C20 C19 C22 120.5(8) . .
C21 C20 C19 123.5(10) . .
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C16 C21 C20 118.7(10) . .
C16 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
O3 C22 O4 124.3(9) . .
O3 C22 C19 118.7(9) . .
O4 C22 C19 116.9(8) . .
O9 C23 N3 121.1(10) . .
O9 C23 C13 121.8(10) . .
N3 C23 C13 117.1(9) . .
C29 C24 C25 121.4(9) . .
C29 C24 N3 124.2(9) . .
C25 C24 N3 114.4(9) . .
C26 C25 C24 119.7(10) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 122.1(10) . .
C25 C26 H26 119.0 . .
C27 C26 H26 119.0 . .
C28 C27 C26 116.8(8) . .
C28 C27 C30 121.7(8) . .
C26 C27 C30 121.3(8) . .
C27 C28 C29 118.6(9) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C24 C29 C28 121.3(9) . .
C24 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
O5 C30 O6 122.0(8) . .
O5 C30 C27 118.1(8) . .
O6 C30 C27 119.0(7) . .
O10 C31 N4 121.1(9) . .
O10 C31 H31 119.5 . .
N4 C31 H31 119.4 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C5 N1 C8 126.0(8) . .
C5 N1 H1A 117.2 . .
C8 N1 H1A 116.8 . .
C15 N2 C16 123.5(9) . .
C15 N2 H2A 118.3 . .
C16 N2 H2A 118.2 . .
C23 N3 C24 123.9(9) . .
C23 N3 H3A 117.9 . .
C24 N3 H3A 118.2 . .
C31 N4 C33 126.5(10) . .
C31 N4 C32 120.3(9) . .
C33 N4 C32 112.4(9) . .
C1 O1 Y1 97.2(5) . .
C1 O2 Y1 132.9(5) . 3_465
C1 O2 Y1 91.1(5) . .
Y1 O2 Y1 109.7(2) 3_465 .
C22 O3 Y1 141.1(6) . 3_565
C22 O4 Y1 135.6(5) . 1_645
C30 O5 Y1 170.2(5) . 2_545
C30 O6 Y1 123.5(5) . 4_666
C31 O10 Y1 134.0(6) . .
O5 Y1 O4 76.2(2) 2_565 1_465
O5 Y1 O6 123.22(17) 2_565 4_465
O4 Y1 O6 75.6(2) 1_465 4_465
O5 Y1 O3 77.4(2) 2_565 3_565
O4 Y1 O3 125.7(2) 1_465 3_565
O6 Y1 O3 80.7(2) 4_465 3_565
O5 Y1 O1 83.4(2) 2_565 .
O4 Y1 O1 147.3(2) 1_465 .
O6 Y1 O1 137.04(19) 4_465 .
O3 Y1 O1 72.8(2) 3_565 .
O5 Y1 O2 151.95(19) 2_565 3_465
O4 Y1 O2 83.53(19) 1_465 3_465
O6 Y1 O2 68.50(17) 4_465 3_465
O3 Y1 O2 130.6(2) 3_565 3_465
O1 Y1 O2 104.79(19) . 3_465
O5 Y1 O10 81.7(2) 2_565 .
O4 Y1 O10 79.3(2) 1_465 .
O6 Y1 O10 137.9(2) 4_465 .
O3 Y1 O10 141.1(2) 3_565 .
O1 Y1 O10 72.6(2) . .
O2 Y1 O10 75.5(2) 3_465 .
O5 Y1 O2 131.23(19) 2_565 .
O4 Y1 O2 152.52(19) 1_465 .
O6 Y1 O2 86.82(17) 4_465 .
O3 Y1 O2 70.41(18) 3_565 .
O1 Y1 O2 52.88(18) . .
O2 Y1 O2 70.3(2) 3_465 .
O10 Y1 O2 101.31(19) . .
O5 Y1 C1 105.6(2) 2_565 .
O4 Y1 C1 168.8(2) 1_465 .
O6 Y1 C1 111.2(2) 4_465 .
O3 Y1 C1 65.2(2) 3_565 .
O1 Y1 C1 26.4(2) . .
O2 Y1 C1 90.7(2) 3_465 .
O10 Y1 C1 90.0(2) . .
O2 Y1 C1 27.1(2) . .
O5 Y1 Y1 159.88(15) 2_565 3_465
O4 Y1 Y1 119.26(15) 1_465 3_465
O6 Y1 Y1 75.33(9) 4_465 3_465
O3 Y1 Y1 100.25(15) 3_565 3_465
O1 Y1 Y1 76.93(14) . 3_465
O2 Y1 Y1 36.15(13) 3_465 3_465
O10 Y1 Y1 88.51(16) . 3_465
O2 Y1 Y1 34.13(12) . 3_465
C1 Y1 Y1 56.57(17) . 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.270(11) .
C1 O2 1.289(9) .
C1 C2 1.442(13) .
C1 Y1 2.833(9) .
C2 C3 1.371(12) .
C2 C7 1.421(12) .
C3 C4 1.444(12) .
C3 H3 0.9400 .
C4 C5 1.370(12) .
C4 H4 0.9400 .
C5 N1 1.346(11) .
C5 C6 1.504(13) .
C6 C7 1.335(13) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 O7 1.180(12) .
C8 N1 1.403(13) .
C8 C9 1.429(15) .
C9 C10 1.416(14) .
C9 C14 1.446(13) .
C10 C11 1.445(15) .
C10 H10 0.9400 .
C11 C12 1.379(12) .
C11 C15 1.476(14) .
C12 C13 1.337(13) .
C12 H12 0.9400 .
C13 C14 1.365(13) .
C13 C23 1.513(14) .
C14 H14 0.9400 .
C15 O8 1.186(12) .
C15 N2 1.397(12) .
C16 C21 1.361(14) .
C16 C17 1.367(14) .
C16 N2 1.454(12) .
C17 C18 1.405(14) .
C17 H17 0.9400 .
C18 C19 1.375(13) .
C18 H18 0.9400 .
C19 C20 1.403(13) .
C19 C22 1.463(13) .
C20 C21 1.378(13) .
C20 H20 0.9400 .
C21 H21 0.9400 .
C22 O3 1.246(10) .
C22 O4 1.300(11) .
C23 O9 1.228(13) .
C23 N3 1.352(13) .
C24 C29 1.321(13) .
C24 C25 1.388(14) .
C24 N3 1.437(12) .
C25 C26 1.316(12) .
C25 H25 0.9400 .
C26 C27 1.444(13) .
C26 H26 0.9400 .
C27 C28 1.402(13) .
C27 C30 1.490(12) .
C28 C29 1.413(12) .
C28 H28 0.9400 .
C29 H29 0.9400 .
C30 O5 1.260(10) .
C30 O6 1.299(10) .
C31 O10 1.261(11) .
C31 N4 1.275(12) .
C31 H31 0.9400 .
C32 N4 1.494(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 N4 1.376(16) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
N1 H1A 0.9002 .
N2 H2A 0.9000 .
N3 H3A 0.9000 .
O1 Y1 2.377(5) .
O2 Y1 2.377(5) 3_465
O2 Y1 2.499(5) .
O3 Y1 2.329(6) 3_565
O4 Y1 2.255(6) 1_645
O5 Y1 2.246(6) 2_545
O6 Y1 2.278(5) 4_666
O10 Y1 2.402(6) .
Y1 O5 2.246(6) 2_565
Y1 O4 2.255(6) 1_465
Y1 O6 2.278(5) 4_465
Y1 O3 2.329(6) 3_565
Y1 O2 2.377(5) 3_465
Y1 Y1 3.9880(15) 3_465
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_4
O1 C1 C2 C3 -169.1(8) . .
O2 C1 C2 C3 2.3(13) . .
Y1 C1 C2 C3 -97.4(19) . .
O1 C1 C2 C7 18.6(12) . .
O2 C1 C2 C7 -170.0(8) . .
Y1 C1 C2 C7 90.4(18) . .
C7 C2 C3 C4 -10.7(13) . .
C1 C2 C3 C4 176.9(8) . .
C2 C3 C4 C5 2.6(14) . .
C3 C4 C5 N1 177.7(10) . .
C3 C4 C5 C6 2.3(14) . .
N1 C5 C6 C7 -174.9(10) . .
C4 C5 C6 C7 1.1(15) . .
C5 C6 C7 C2 -9.5(16) . .
C3 C2 C7 C6 14.2(14) . .
C1 C2 C7 C6 -173.3(9) . .
O7 C8 C9 C10 16.5(18) . .
N1 C8 C9 C10 -163.1(10) . .
O7 C8 C9 C14 -158.6(13) . .
N1 C8 C9 C14 21.7(16) . .
C8 C9 C10 C11 -178.5(10) . .
C14 C9 C10 C11 -2.8(17) . .
C9 C10 C11 C12 5.9(18) . .
C9 C10 C11 C15 -174.8(12) . .
C10 C11 C12 C13 -6.6(17) . .
C15 C11 C12 C13 174.1(11) . .
C11 C12 C13 C14 4.3(18) . .
C11 C12 C13 C23 -173.6(11) . .
C12 C13 C14 C9 -0.9(16) . .
C23 C13 C14 C9 177.2(10) . .
C10 C9 C14 C13 0.2(16) . .
C8 C9 C14 C13 175.3(11) . .
C12 C11 C15 O8 23.6(19) . .
C10 C11 C15 O8 -155.7(13) . .
C12 C11 C15 N2 -154.4(11) . .
C10 C11 C15 N2 26.3(17) . .
C21 C16 C17 C18 -1.9(19) . .
N2 C16 C17 C18 172.8(10) . .
C16 C17 C18 C19 8.1(19) . .
C17 C18 C19 C20 -6.9(16) . .
C17 C18 C19 C22 -175.1(11) . .
C18 C19 C20 C21 -0.2(16) . .
C22 C19 C20 C21 168.5(10) . .
C17 C16 C21 C20 -4.7(18) . .
N2 C16 C21 C20 -178.9(10) . .
C19 C20 C21 C16 5.8(18) . .
C18 C19 C22 O3 10.9(15) . .
C20 C19 C22 O3 -156.7(9) . .
C18 C19 C22 O4 -166.8(9) . .
C20 C19 C22 O4 25.6(13) . .
C12 C13 C23 O9 148.1(14) . .
C14 C13 C23 O9 -30.1(18) . .
C12 C13 C23 N3 -30.9(17) . .
C14 C13 C23 N3 151.0(11) . .
C29 C24 C25 C26 1.3(16) . .
N3 C24 C25 C26 -178.2(10) . .
C24 C25 C26 C27 -2.3(18) . .
C25 C26 C27 C28 3.0(17) . .
C25 C26 C27 C30 177.7(10) . .
C26 C27 C28 C29 -2.8(16) . .
C30 C27 C28 C29 -177.4(10) . .
C25 C24 C29 C28 -1.3(17) . .
N3 C24 C29 C28 178.2(10) . .
C27 C28 C29 C24 2.1(18) . .
C28 C27 C30 O5 170.0(9) . .
C26 C27 C30 O5 -4.3(14) . .
C28 C27 C30 O6 0.9(14) . .
C26 C27 C30 O6 -173.4(9) . .
C4 C5 N1 C8 -7.8(18) . .
C6 C5 N1 C8 167.6(10) . .
O7 C8 N1 C5 4.0(18) . .
C9 C8 N1 C5 -176.4(10) . .
O8 C15 N2 C16 5(2) . .
C11 C15 N2 C16 -177.0(10) . .
C21 C16 N2 C15 28.5(17) . .
C17 C16 N2 C15 -146.0(11) . .
O9 C23 N3 C24 -1(2) . .
C13 C23 N3 C24 178.4(10) . .
C29 C24 N3 C23 -28.7(17) . .
C25 C24 N3 C23 150.8(11) . .
O10 C31 N4 C33 -8.8(19) . .
O10 C31 N4 C32 -177.8(10) . .
O2 C1 O1 Y1 -16.3(7) . .
C2 C1 O1 Y1 155.8(7) . .
O1 C1 O2 Y1 -103.2(8) . 3_465
C2 C1 O2 Y1 85.2(10) . 3_465
Y1 C1 O2 Y1 -118.5(6) . 3_465
O1 C1 O2 Y1 15.3(7) . .
C2 C1 O2 Y1 -156.3(7) . .
O4 C22 O3 Y1 -29.7(15) . 3_565
C19 C22 O3 Y1 152.8(7) . 3_565
O3 C22 O4 Y1 53.0(13) . 1_645
C19 C22 O4 Y1 -129.4(8) . 1_645
O6 C30 O5 Y1 -1(4) . 2_545
C27 C30 O5 Y1 -170(3) . 2_545
O5 C30 O6 Y1 11.9(11) . 4_666
C27 C30 O6 Y1 -179.4(6) . 4_666
N4 C31 O10 Y1 170.1(7) . .
C1 O1 Y1 O5 -147.6(5) . 2_565
C1 O1 Y1 O4 161.0(5) . 1_465
C1 O1 Y1 O6 -14.4(6) . 4_465
C1 O1 Y1 O3 -68.8(5) . 3_565
C1 O1 Y1 O2 59.8(5) . 3_465
C1 O1 Y1 O10 129.0(5) . .
C1 O1 Y1 O2 9.4(4) . .
C1 O1 Y1 Y1 36.5(5) . 3_465
C31 O10 Y1 O5 -169.1(9) . 2_565
C31 O10 Y1 O4 113.4(9) . 1_465
C31 O10 Y1 O6 59.3(10) . 4_465
C31 O10 Y1 O3 -111.3(9) . 3_565
C31 O10 Y1 O1 -83.5(9) . .
C31 O10 Y1 O2 27.4(9) . 3_465
C31 O10 Y1 O2 -38.6(9) . .
C31 O10 Y1 C1 -63.3(9) . .
C31 O10 Y1 Y1 -6.8(9) . 3_465
C1 O2 Y1 O5 22.0(5) . 2_565
Y1 O2 Y1 O5 158.8(2) 3_465 2_565
C1 O2 Y1 O4 -155.3(5) . 1_465
Y1 O2 Y1 O4 -18.5(5) 3_465 1_465
C1 O2 Y1 O6 154.9(5) . 4_465
Y1 O2 Y1 O6 -68.3(2) 3_465 4_465
C1 O2 Y1 O3 73.6(5) . 3_565
Y1 O2 Y1 O3 -149.5(3) 3_465 3_565
C1 O2 Y1 O1 -9.2(4) . .
Y1 O2 Y1 O1 127.7(3) 3_465 .
C1 O2 Y1 O2 -136.8(5) . 3_465
Y1 O2 Y1 O2 0.0 3_465 3_465
C1 O2 Y1 O10 -66.9(5) . .
Y1 O2 Y1 O10 70.0(3) 3_465 .
Y1 O2 Y1 C1 136.8(5) 3_465 .
C1 O2 Y1 Y1 -136.8(5) . 3_465
O1 C1 Y1 O5 33.6(5) . 2_565
O2 C1 Y1 O5 -163.0(4) . 2_565
C2 C1 Y1 O5 -51.0(18) . 2_565
O1 C1 Y1 O4 -64.5(13) . 1_465
O2 C1 Y1 O4 98.9(12) . 1_465
C2 C1 Y1 O4 -149.1(15) . 1_465
O1 C1 Y1 O6 169.5(4) . 4_465
O2 C1 Y1 O6 -27.1(5) . 4_465
C2 C1 Y1 O6 84.9(18) . 4_465
O1 C1 Y1 O3 101.3(5) . 3_565
O2 C1 Y1 O3 -95.3(5) . 3_565
C2 C1 Y1 O3 16.7(17) . 3_565
O2 C1 Y1 O1 163.4(8) . .
C2 C1 Y1 O1 -84.6(18) . .
O1 C1 Y1 O2 -123.3(5) . 3_465
O2 C1 Y1 O2 40.1(5) . 3_465
C2 C1 Y1 O2 152.1(18) . 3_465
O1 C1 Y1 O10 -47.8(5) . .
O2 C1 Y1 O10 115.6(4) . .
C2 C1 Y1 O10 -132.4(18) . .
O1 C1 Y1 O2 -163.4(8) . .
C2 C1 Y1 O2 112.0(19) . .
O1 C1 Y1 Y1 -136.1(5) . 3_465
O2 C1 Y1 Y1 27.4(3) . 3_465
C2 C1 Y1 Y1 139.4(19) . 3_465
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.003 -0.014 0.003 2930 1164 ' '
