#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117522.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_7117522
loop_
_publ_author_name
'Lei Mei'
'Lin Wang'
'Li-yong Yuan'
'Shu-wen An'
'Yu-liang Zhao'
'Zhi-fang Chai'
'Peter C. Burns'
'Wei-qun Shi'
_publ_section_title
;
 Supramolecular inclusion-based molecular integral rigidity: a feasible
 strategy for controlling the structural connectivity of uranyl
 polyrotaxane networks
;
_journal_name_full               Chem.Commun.
_journal_page_first              11990
_journal_paper_doi               10.1039/C5cc04409J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C54 H56 N26 O16'
_chemical_formula_weight         1325.25
_chemical_name_systematic        C6BPC-CB6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14j2d4
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.538(4)
_cell_angle_beta                 97.085(5)
_cell_angle_gamma                107.693(5)
_cell_formula_units_Z            1
_cell_length_a                   12.0755(7)
_cell_length_b                   12.3189(6)
_cell_length_c                   12.3197(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1628.94(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11534
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.875
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+2.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4872
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04409j2.cif
_cod_data_source_block           C6BPC@CB6
_cod_original_cell_volume        1628.92(15)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7117522
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.41547(15) 0.14049(15) 0.10027(14) 0.0231(4) Uani 1 1 d . . .
O2 O -0.28908(15) 0.11998(15) -0.15055(14) 0.0247(4) Uani 1 1 d . . .
O3 O 0.07101(15) 0.36158(16) 0.33908(15) 0.0248(4) Uani 1 1 d . . .
O4 O 0.06841(16) -0.07437(16) -0.38506(15) 0.0256(4) Uani 1 1 d . . .
O5 O -0.04754(15) 0.38686(15) 0.06676(15) 0.0248(4) Uani 1 1 d . . .
O6 O 0.30714(16) 0.17116(16) -0.15693(15) 0.0260(4) Uani 1 1 d . . .
O7 O 0.66455(17) 0.54730(16) 0.26399(16) 0.0304(4) Uani 1 1 d . . .
O8 O 0.64088(19) 0.49338(17) 0.42074(16) 0.0335(5) Uani 1 1 d . . .
N6 N 0.21827(18) 0.27890(18) 0.35722(17) 0.0195(4) Uani 1 1 d . . .
N1 N -0.27165(18) -0.02164(18) -0.30981(17) 0.0204(4) Uani 1 1 d . . .
N10 N 0.16059(18) 0.25067(18) -0.18861(17) 0.0197(4) Uani 1 1 d . . .
N13 N 0.78277(18) 0.18707(18) 0.18217(17) 0.0200(4) Uani 1 1 d . . .
N2 N -0.13649(18) 0.16475(18) -0.24574(17) 0.0206(4) Uani 1 1 d . . .
N11 N 0.00289(18) 0.08804(18) -0.34206(17) 0.0206(4) Uani 1 1 d . . .
N7 N 0.37089(18) 0.20928(18) 0.27928(17) 0.0208(4) Uani 1 1 d . . .
N12 N -0.13146(18) -0.09883(17) -0.40564(17) 0.0205(4) Uani 1 1 d . . .
N5 N 0.22988(18) 0.39764(18) 0.25041(17) 0.0210(4) Uani 1 1 d . . .
N3 N 0.02192(18) 0.33528(18) -0.10012(17) 0.0214(4) Uani 1 1 d . . .
N8 N 0.37035(18) 0.31467(18) 0.15995(17) 0.0208(4) Uani 1 1 d . . .
N4 N 0.15243(18) 0.41896(18) 0.06983(17) 0.0222(4) Uani 1 1 d . . .
N9 N 0.29388(18) 0.33663(19) -0.01943(17) 0.0229(4) Uani 1 1 d . . .
C1 C 0.0327(2) 0.3802(2) 0.0173(2) 0.0204(5) Uani 1 1 d . . .
C2 C 0.1632(2) 0.3479(2) 0.3177(2) 0.0205(5) Uani 1 1 d . . .
C3 C -0.2369(2) 0.0914(2) -0.2271(2) 0.0196(5) Uani 1 1 d . . .
C4 C 0.7133(2) 0.3792(2) 0.2763(2) 0.0189(5) Uani 1 1 d . . .
C5 C 0.3879(2) 0.2136(2) 0.1719(2) 0.0186(5) Uani 1 1 d . . .
C6 C -0.0122(2) -0.0333(2) -0.37706(19) 0.0200(5) Uani 1 1 d . . .
C7 C 0.1358(2) 0.3583(2) -0.1323(2) 0.0194(5) Uani 1 1 d . . .
H7 H 0.1461 0.4127 -0.1779 0.023 Uiso 1 1 calc R . .
C8 C 0.7343(2) 0.2340(2) 0.1122(2) 0.0226(5) Uani 1 1 d . . .
H8 H 0.7241 0.2009 0.0322 0.027 Uiso 1 1 calc R . .
C9 C 0.3409(2) 0.3105(2) 0.3443(2) 0.0194(5) Uani 1 1 d . . .
H9 H 0.3978 0.3567 0.4196 0.023 Uiso 1 1 calc R . .
C10 C 0.6697(2) 0.4825(2) 0.3253(2) 0.0220(5) Uani 1 1 d . . .
C11 C -0.2037(2) -0.0234(2) -0.3988(2) 0.0200(5) Uani 1 1 d . . .
H11 H -0.2545 -0.0417 -0.4750 0.024 Uiso 1 1 calc R . .
C12 C 0.6993(2) 0.3307(2) 0.1574(2) 0.0225(5) Uani 1 1 d . . .
H12 H 0.6663 0.3633 0.1081 0.027 Uiso 1 1 calc R . .
C13 C -0.1095(2) 0.1075(2) -0.3544(2) 0.0189(5) Uani 1 1 d . . .
H13 H -0.1169 0.1497 -0.4099 0.023 Uiso 1 1 calc R . .
C14 C 0.3468(2) 0.3870(2) 0.2643(2) 0.0205(5) Uani 1 1 d . . .
H14 H 0.4105 0.4666 0.3000 0.025 Uiso 1 1 calc R . .
C15 C 0.2583(2) 0.2449(2) -0.1252(2) 0.0202(5) Uani 1 1 d . . .
C16 C 0.8013(2) 0.2350(2) 0.2987(2) 0.0237(5) Uani 1 1 d . . .
H16 H 0.8380 0.2034 0.3465 0.028 Uiso 1 1 calc R . .
C17 C 0.2277(2) 0.4177(2) -0.0135(2) 0.0204(5) Uani 1 1 d . . .
H17 H 0.2800 0.4998 -0.0038 0.024 Uiso 1 1 calc R . .
C18 C 0.7663(2) 0.3303(2) 0.3469(2) 0.0234(5) Uani 1 1 d . . .
H18 H 0.7781 0.3624 0.4273 0.028 Uiso 1 1 calc R . .
C19 C 0.3981(2) 0.3573(2) 0.0654(2) 0.0225(5) Uani 1 1 d . . .
H19A H 0.4443 0.4435 0.0969 0.027 Uiso 1 1 calc R . .
H19B H 0.4474 0.3168 0.0271 0.027 Uiso 1 1 calc R . .
C20 C 0.1974(2) 0.4763(2) 0.1942(2) 0.0225(5) Uani 1 1 d . . .
H20A H 0.1370 0.5016 0.2279 0.027 Uiso 1 1 calc R . .
H20B H 0.2670 0.5484 0.2099 0.027 Uiso 1 1 calc R . .
C21 C -0.1803(2) -0.2303(2) -0.4457(2) 0.0221(5) Uani 1 1 d . . .
H21A H -0.2481 -0.2588 -0.5110 0.026 Uiso 1 1 calc R . .
H21B H -0.1203 -0.2612 -0.4734 0.026 Uiso 1 1 calc R . .
C22 C 0.1171(2) 0.1838(2) -0.3119(2) 0.0212(5) Uani 1 1 d . . .
H22A H 0.1111 0.2398 -0.3521 0.025 Uiso 1 1 calc R . .
H22B H 0.1750 0.1493 -0.3394 0.025 Uiso 1 1 calc R . .
C23 C -0.3836(2) -0.1159(2) -0.3226(2) 0.0198(5) Uani 1 1 d . . .
H23A H -0.4341 -0.0795 -0.2817 0.024 Uiso 1 1 calc R . .
H23B H -0.4237 -0.1527 -0.4044 0.024 Uiso 1 1 calc R . .
C24 C 0.8130(2) 0.0782(2) 0.1291(2) 0.0252(5) Uani 1 1 d . . .
H24A H 0.7470 0.0207 0.0652 0.030 Uiso 1 1 calc R . .
H24B H 0.8222 0.0399 0.1867 0.030 Uiso 1 1 calc R . .
C25 C -0.0886(2) 0.2949(2) -0.1845(2) 0.0217(5) Uani 1 1 d . . .
H25A H -0.0760 0.3359 -0.2408 0.026 Uiso 1 1 calc R . .
H25B H -0.1471 0.3179 -0.1453 0.026 Uiso 1 1 calc R . .
C26 C 0.9247(2) 0.1058(2) 0.0847(2) 0.0262(5) Uani 1 1 d . . .
H26A H 0.9923 0.1584 0.1491 0.031 Uiso 1 1 calc R . .
H26B H 0.9181 0.1479 0.0301 0.031 Uiso 1 1 calc R . .
C27 C 0.9454(2) -0.0102(2) 0.0251(2) 0.0265(6) Uani 1 1 d . . .
H27A H 0.9534 -0.0508 0.0809 0.032 Uiso 1 1 calc R . .
H27B H 0.8760 -0.0635 -0.0370 0.032 Uiso 1 1 calc R . .
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'
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
C2 N6 C21 120.89(19) . 2
C2 N6 C9 110.83(19) . .
C21 N6 C9 122.15(19) 2 .
C3 N1 C23 121.87(19) . .
C3 N1 C11 112.27(19) . .
C23 N1 C11 123.68(19) . .
C15 N10 C22 121.83(19) . .
C15 N10 C7 112.00(19) . .
C22 N10 C7 122.55(19) . .
C8 N13 C16 120.9(2) . .
C8 N13 C24 118.8(2) . .
C16 N13 C24 120.3(2) . .
C3 N2 C13 112.03(19) . .
C3 N2 C25 121.68(19) . .
C13 N2 C25 123.38(19) . .
C6 N11 C22 123.7(2) . .
C6 N11 C13 112.4(2) . .
C22 N11 C13 123.44(19) . .
C5 N7 C23 123.62(19) . 2
C5 N7 C9 112.43(19) . .
C23 N7 C9 123.94(19) 2 .
C6 N12 C11 112.64(19) . .
C6 N12 C21 123.4(2) . .
C11 N12 C21 123.9(2) . .
C2 N5 C14 112.25(19) . .
C2 N5 C20 122.4(2) . .
C14 N5 C20 123.8(2) . .
C1 N3 C25 123.5(2) . .
C1 N3 C7 113.0(2) . .
C25 N3 C7 122.04(19) . .
C5 N8 C19 122.83(19) . .
C5 N8 C14 112.31(19) . .
C19 N8 C14 123.5(2) . .
C1 N4 C20 122.4(2) . .
C1 N4 C17 112.58(19) . .
C20 N4 C17 124.0(2) . .
C15 N9 C19 121.6(2) . .
C15 N9 C17 112.3(2) . .
C19 N9 C17 125.3(2) . .
O5 C1 N3 126.6(2) . .
O5 C1 N4 126.2(2) . .
N3 C1 N4 107.2(2) . .
O3 C2 N5 126.4(2) . .
O3 C2 N6 126.0(2) . .
N5 C2 N6 107.6(2) . .
O2 C3 N2 126.6(2) . .
O2 C3 N1 124.9(2) . .
N2 C3 N1 108.5(2) . .
C12 C4 C18 118.3(2) . .
C12 C4 C10 119.5(2) . .
C18 C4 C10 122.2(2) . .
O1 C5 N8 126.1(2) . .
O1 C5 N7 125.9(2) . .
N8 C5 N7 108.01(19) . .
O4 C6 N12 126.3(2) . .
O4 C6 N11 125.4(2) . .
N12 C6 N11 108.2(2) . .
N3 C7 N10 114.78(19) . .
N3 C7 C17 103.51(18) . .
N10 C7 C17 103.75(18) . .
N13 C8 C12 120.7(2) . .
N7 C9 N6 114.74(19) . .
N7 C9 C14 103.43(18) . .
N6 C9 C14 103.68(18) . .
O8 C10 O7 126.6(2) . .
O8 C10 C4 117.4(2) . .
O7 C10 C4 116.0(2) . .
N1 C11 N12 115.47(19) . .
N1 C11 C13 103.01(18) . .
N12 C11 C13 103.39(19) . .
C8 C12 C4 119.7(2) . .
N11 C13 N2 114.80(19) . .
N11 C13 C11 103.16(18) . .
N2 C13 C11 103.48(18) . .
N5 C14 N8 115.4(2) . .
N5 C14 C9 103.08(18) . .
N8 C14 C9 103.60(18) . .
O6 C15 N10 126.1(2) . .
O6 C15 N9 125.5(2) . .
N10 C15 N9 108.4(2) . .
N13 C16 C18 120.1(2) . .
N9 C17 N4 115.73(19) . .
N9 C17 C7 103.01(18) . .
N4 C17 C7 102.93(19) . .
C16 C18 C4 120.2(2) . .
N9 C19 N8 113.4(2) . .
N4 C20 N5 113.17(19) . .
N6 C21 N12 113.57(19) 2 .
N11 C22 N10 114.06(19) . .
N7 C23 N1 113.92(19) 2 .
N13 C24 C26 113.6(2) . .
N3 C25 N2 113.61(19) . .
C24 C26 C27 110.6(2) . .
C27 C27 C26 113.7(3) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.226(3) .
O2 C3 1.226(3) .
O3 C2 1.224(3) .
O4 C6 1.228(3) .
O5 C1 1.217(3) .
O6 C15 1.227(3) .
O7 C10 1.255(3) .
O8 C10 1.249(3) .
N6 C2 1.379(3) .
N6 C21 1.444(3) 2
N6 C9 1.453(3) .
N1 C3 1.373(3) .
N1 C23 1.446(3) .
N1 C11 1.447(3) .
N10 C15 1.365(3) .
N10 C22 1.445(3) .
N10 C7 1.449(3) .
N13 C8 1.336(3) .
N13 C16 1.349(3) .
N13 C24 1.489(3) .
N2 C3 1.364(3) .
N2 C13 1.450(3) .
N2 C25 1.454(3) .
N11 C6 1.379(3) .
N11 C22 1.438(3) .
N11 C13 1.446(3) .
N7 C5 1.377(3) .
N7 C23 1.438(3) 2
N7 C9 1.451(3) .
N12 C6 1.362(3) .
N12 C11 1.448(3) .
N12 C21 1.452(3) .
N5 C2 1.366(3) .
N5 C14 1.451(3) .
N5 C20 1.456(3) .
N3 C1 1.368(3) .
N3 C25 1.438(3) .
N3 C7 1.445(3) .
N8 C5 1.369(3) .
N8 C19 1.443(3) .
N8 C14 1.456(3) .
N4 C1 1.382(3) .
N4 C20 1.445(3) .
N4 C17 1.452(3) .
N9 C15 1.374(3) .
N9 C19 1.439(3) .
N9 C17 1.449(3) .
C4 C12 1.381(3) .
C4 C18 1.387(3) .
C4 C10 1.521(3) .
C7 C17 1.551(3) .
C8 C12 1.376(3) .
C9 C14 1.540(3) .
C11 C13 1.557(3) .
C16 C18 1.370(3) .
C21 N6 1.444(3) 2
C23 N7 1.438(3) 2
C24 C26 1.497(3) .
C26 C27 1.520(3) .
C27 C27 1.507(5) 2_755
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 -0.499 0.001 0.500 403 134 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186357
