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#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112136.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_7112136
loop_
_publ_author_name
'Lei Mei'
'Qun-yan Wu'
'Cai-ming Liu'
'Yu-liang Zhao'
'Zhi-fang Chai'
'Wei-qun Shi'
_publ_section_title
;
 The first case of an actinide polyrotaxane incorporating cucurbituril: a
 unique 'dragon-like' twist induced by a specific coordination pattern of
 uranium
;
_journal_name_full               Chem.Commun.
_journal_page_first              3612
_journal_paper_doi               10.1039/c4cc00690a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C56 H74 N30 O25'
_chemical_formula_weight         1567.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 114.223(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.608(4)
_cell_length_b                   20.323(3)
_cell_length_c                   13.2407(18)
_cell_measurement_temperature    296(2)
_cell_volume                     6529.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18581
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1322P)²+7.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                3408
_reflns_number_total             5738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00690a.cif
_cod_data_source_block           1
_cod_original_cell_volume        6529.6(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.07088(16) 0.2090(2) 0.3339(4) 0.0474(10) Uani 1 1 d .
C2 C 0.05452(16) 0.2468(2) 0.4941(4) 0.0511(11) Uani 1 1 d .
H2A H 0.0286 0.2280 0.5204 0.061 Uiso 1 1 calc R
H2B H 0.0358 0.2820 0.4430 0.061 Uiso 1 1 calc R
C3 C 0.12643(16) 0.3313(2) 0.5823(4) 0.0472(10) Uani 1 1 d .
C4 C 0.18621(17) 0.41186(19) 0.7166(4) 0.0512(11) Uani 1 1 d .
H4A H 0.1640 0.4417 0.6580 0.061 Uiso 1 1 calc R
H4B H 0.1824 0.4248 0.7836 0.061 Uiso 1 1 calc R
C5 C 0.25883(17) 0.45015(18) 0.6614(3) 0.0460(10) Uani 1 1 d .
C6 C 0.34600(18) 0.4818(2) 0.6487(4) 0.0504(10) Uani 1 1 d .
H6A H 0.3777 0.5047 0.7023 0.060 Uiso 1 1 calc R
H6B H 0.3230 0.5140 0.5959 0.060 Uiso 1 1 calc R
C7 C 0.33962(17) 0.42094(19) 0.8114(3) 0.0465(10) Uani 1 1 d .
H7A H 0.3634 0.4510 0.8691 0.056 Uiso 1 1 calc R
C8 C 0.28928(17) 0.39890(18) 0.8332(3) 0.0464(10) Uani 1 1 d .
H8A H 0.2887 0.4197 0.8994 0.056 Uiso 1 1 calc R
C9 C 0.16560(17) 0.2968(2) 0.7676(3) 0.0487(10) Uani 1 1 d .
H9A H 0.1543 0.3156 0.8233 0.058 Uiso 1 1 calc R
C10 C 0.12430(17) 0.24428(19) 0.6957(3) 0.0482(10) Uani 1 1 d .
H10A H 0.0963 0.2341 0.7236 0.058 Uiso 1 1 calc R
C11 C 0.07492(16) 0.12700(19) 0.4620(3) 0.0460(10) Uani 1 1 d .
H11A H 0.0425 0.1107 0.4716 0.055 Uiso 1 1 calc R
C12 C 0.08027(16) 0.0948(2) 0.3614(3) 0.0482(10) Uani 1 1 d .
H12A H 0.0518 0.0614 0.3270 0.058 Uiso 1 1 calc R
C13 C 0.15845(17) 0.06995(19) 0.5219(4) 0.0456(10) Uani 1 1 d .
C14 C 0.13726(19) 0.1222(2) 0.6677(3) 0.0526(11) Uani 1 1 d .
H14C H 0.1640 0.0903 0.7139 0.063 Uiso 1 1 calc R
H14D H 0.1039 0.1167 0.6795 0.063 Uiso 1 1 calc R
C15 C 0.21239(19) 0.1980(2) 0.7761(3) 0.0503(10) Uani 1 1 d .
C16 C 0.26799(18) 0.2873(2) 0.8955(3) 0.0510(10) Uani 1 1 d .
H16A H 0.2609 0.3135 0.9494 0.061 Uiso 1 1 calc R
H16B H 0.2921 0.2514 0.9349 0.061 Uiso 1 1 calc R
C17 C 0.34325(17) 0.3067(2) 0.8378(3) 0.0454(10) Uani 1 1 d .
C18 C 0.42267(16) 0.3551(2) 0.8173(3) 0.0511(11) Uani 1 1 d .
H18A H 0.4430 0.3938 0.8553 0.061 Uiso 1 1 calc R
H18B H 0.4407 0.3170 0.8615 0.061 Uiso 1 1 calc R
C19 C 0.0754(3) 0.4262(3) -0.1188(5) 0.0872(18) Uani 1 1 d .
C20 C 0.0677(2) 0.4223(2) -0.0166(4) 0.0630(13) Uani 1 1 d .
C21 C 0.0148(2) 0.4192(2) -0.0205(4) 0.0679(14) Uani 1 1 d .
H21A H -0.0158 0.4189 -0.0880 0.081 Uiso 1 1 calc R
C22 C 0.0083(2) 0.4165(2) 0.0774(4) 0.0658(13) Uani 1 1 d .
H22A H -0.0268 0.4154 0.0765 0.079 Uiso 1 1 calc R
C23 C 0.05471(19) 0.4153(2) 0.1782(4) 0.0600(12) Uani 1 1 d .
H23A H 0.0502 0.4127 0.2441 0.072 Uiso 1 1 calc R
C24 C 0.10683(17) 0.41791(19) 0.1809(3) 0.0475(10) Uani 1 1 d .
C25 C 0.11367(19) 0.4222(2) 0.0831(4) 0.0593(12) Uani 1 1 d .
H25A H 0.1488 0.4250 0.0843 0.071 Uiso 1 1 calc R
C26 C 0.15632(18) 0.4124(2) 0.2891(4) 0.0529(11) Uani 1 1 d .
H26A H 0.1887 0.4285 0.2809 0.063 Uiso 1 1 calc R
H26B H 0.1510 0.4387 0.3450 0.063 Uiso 1 1 calc R
C27 C 0.21574(17) 0.3288(2) 0.4205(3) 0.0495(10) Uani 1 1 d .
H27A H 0.2162 0.3542 0.4829 0.059 Uiso 1 1 calc R
H27B H 0.2466 0.3430 0.4047 0.059 Uiso 1 1 calc R
C28 C 0.22264(18) 0.2564(2) 0.4515(4) 0.0567(12) Uani 1 1 d .
H28A H 0.1928 0.2425 0.4707 0.068 Uiso 1 1 calc R
H28B H 0.2207 0.2307 0.3883 0.068 Uiso 1 1 calc R
N1 N 0.07397(14) 0.14981(16) 0.2879(3) 0.0495(9) Uani 1 1 d .
N2 N 0.07002(13) 0.19663(16) 0.4348(3) 0.0493(9) Uani 1 1 d .
N3 N 0.10049(14) 0.27448(16) 0.5875(3) 0.0511(9) Uani 1 1 d .
N4 N 0.16506(13) 0.34556(16) 0.6872(3) 0.0480(9) Uani 1 1 d .
N5 N 0.24335(14) 0.41864(16) 0.7343(3) 0.0489(9) Uani 1 1 d .
N6 N 0.31507(14) 0.45308(16) 0.7054(3) 0.0488(9) Uani 1 1 d .
N7 N 0.36760(13) 0.35917(15) 0.8122(3) 0.0470(8) Uani 1 1 d .
N8 N 0.29630(14) 0.32768(16) 0.8457(3) 0.0486(9) Uani 1 1 d .
N9 N 0.21639(14) 0.25993(16) 0.8180(3) 0.0498(9) Uani 1 1 d .
N10 N 0.15878(14) 0.18797(16) 0.7023(3) 0.0493(9) Uani 1 1 d .
N11 N 0.12523(14) 0.10856(17) 0.5537(3) 0.0500(9) Uani 1 1 d .
N12 N 0.13514(14) 0.06606(16) 0.4092(3) 0.0462(8) Uani 1 1 d .
N13 N 0.0805(3) 0.4289(4) -0.1993(5) 0.124(2) Uani 1 1 d .
N14 N 0.16427(14) 0.34178(16) 0.3239(3) 0.0490(9) Uani 1 1 d .
H14A H 0.1358 0.3290 0.3394 0.059 Uiso 1 1 calc R
H14B H 0.1636 0.3172 0.2669 0.059 Uiso 1 1 calc R
N15 N 0.5094(4) 0.5565(5) 0.8886(6) 0.143(3) Uani 1 1 d .
O1W O 0.2184(2) 0.4027(2) -0.0085(3) 0.1012(14) Uani 1 1 d .
O1 O 0.06746(12) 0.26278(14) 0.2914(3) 0.0576(8) Uani 1 1 d .
O2 O 0.11645(12) 0.36498(14) 0.5008(3) 0.0562(8) Uani 1 1 d .
O2W O 0.6163(4) 0.6467(4) 0.9030(5) 0.223(4) Uani 1 1 d .
O3 O 0.22757(12) 0.47278(15) 0.5717(2) 0.0587(8) Uani 1 1 d .
O3W O -0.0988(5) 0.2667(6) 0.5845(7) 0.265(5) Uani 1 1 d .
O4 O 0.36041(13) 0.25017(14) 0.8514(2) 0.0569(8) Uani 1 1 d .
O4W O 0.0000 0.2586(8) 0.7500 0.295(8) Uani 1 2 d S
O5 O 0.24969(13) 0.15767(15) 0.8014(3) 0.0627(9) Uani 1 1 d .
O6 O 0.20121(12) 0.04392(13) 0.5840(2) 0.0553(8) Uani 1 1 d .
O7 O 0.5099(5) 0.6291(5) 0.8972(7) 0.247(5) Uani 1 1 d .
O8 O 0.5662(3) 0.5532(5) 0.9304(6) 0.201(4) Uani 1 1 d .
O9 O 0.4719(2) 0.5131(3) 0.8703(5) 0.129(2) Uani 1 1 d .
H1WA H 0.2233 0.4438 0.0112 0.155 Uiso 1 1 d R
H1WB H 0.2314 0.3867 0.0574 0.155 Uiso 1 1 d R
H2WA H 0.6188 0.6175 0.8575 0.155 Uiso 1 1 d R
H4WB H 0.0206 0.2274 0.7862 0.194 Uiso 0.50 1 d PR
H3WB H -0.0908 0.2965 0.5486 0.194 Uiso 1 1 d R
H4WA H 0.0132 0.2970 0.7304 0.194 Uiso 0.50 1 d PR
H3WA H -0.0719 0.2490 0.5732 0.194 Uiso 1 1 d R
H2WB H 0.6443 0.6691 0.9474 0.194 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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 N1 126.3(4) . .
O1 C1 N2 126.1(4) . .
N1 C1 N2 107.6(4) . .
N2 C2 N3 114.1(3) . .
O2 C3 N3 126.4(4) . .
O2 C3 N4 125.4(4) . .
N3 C3 N4 108.2(4) . .
N5 C4 N4 113.4(3) . .
O3 C5 N5 125.7(4) . .
O3 C5 N6 125.9(4) . .
N5 C5 N6 108.4(3) . .
N6 C6 N12 113.5(3) . 7_556
N6 C7 N7 115.1(3) . .
N6 C7 C8 103.4(3) . .
N7 C7 C8 103.2(3) . .
N5 C8 N8 113.7(3) . .
N5 C8 C7 103.1(3) . .
N8 C8 C7 103.2(3) . .
N9 C9 N4 114.7(3) . .
N9 C9 C10 102.6(3) . .
N4 C9 C10 103.2(3) . .
N3 C10 N10 113.9(3) . .
N3 C10 C9 103.2(3) . .
N10 C10 C9 103.7(3) . .
N11 C11 N2 114.9(3) . .
N11 C11 C12 103.6(3) . .
N2 C11 C12 103.3(3) . .
N1 C12 N12 114.9(3) . .
N1 C12 C11 103.2(3) . .
N12 C12 C11 103.1(3) . .
O6 C13 N12 126.4(4) . .
O6 C13 N11 125.6(4) . .
N12 C13 N11 108.0(3) . .
N11 C14 N10 113.5(3) . .
O5 C15 N9 126.1(4) . .
O5 C15 N10 125.8(4) . .
N9 C15 N10 108.1(4) . .
N8 C16 N9 114.6(3) . .
O4 C17 N7 125.9(4) . .
O4 C17 N8 125.6(4) . .
N7 C17 N8 108.6(3) . .
N1 C18 N7 115.2(3) 7_556 .
N13 C19 C20 178.9(8) . .
C25 C20 C21 121.4(5) . .
C25 C20 C19 118.7(5) . .
C21 C20 C19 119.8(5) . .
C22 C21 C20 118.9(5) . .
C21 C22 C23 119.8(5) . .
C24 C23 C22 120.8(5) . .
C23 C24 C25 119.8(4) . .
C23 C24 C26 120.3(4) . .
C25 C24 C26 119.8(4) . .
C24 C25 C20 119.2(4) . .
N14 C26 C24 108.9(3) . .
N14 C27 C28 112.2(3) . .
C28 C28 C27 111.3(4) 7_556 .
C1 N1 C18 122.2(4) . 7_556
C1 N1 C12 113.0(4) . .
C18 N1 C12 124.3(4) 7_556 .
C1 N2 C2 121.5(4) . .
C1 N2 C11 112.6(3) . .
C2 N2 C11 124.7(4) . .
C3 N3 C10 112.7(3) . .
C3 N3 C2 123.6(4) . .
C10 N3 C2 123.7(3) . .
C3 N4 C9 112.0(3) . .
C3 N4 C4 120.9(3) . .
C9 N4 C4 123.4(4) . .
C5 N5 C8 112.9(3) . .
C5 N5 C4 122.4(3) . .
C8 N5 C4 124.5(4) . .
C5 N6 C7 112.1(3) . .
C5 N6 C6 123.6(3) . .
C7 N6 C6 124.2(3) . .
C17 N7 C18 121.5(3) . .
C17 N7 C7 112.5(3) . .
C18 N7 C7 123.8(3) . .
C17 N8 C16 121.5(3) . .
C17 N8 C8 112.4(3) . .
C16 N8 C8 123.3(4) . .
C15 N9 C16 122.5(4) . .
C15 N9 C9 112.9(3) . .
C16 N9 C9 124.2(3) . .
C15 N10 C10 111.9(3) . .
C15 N10 C14 121.4(4) . .
C10 N10 C14 123.4(3) . .
C13 N11 C14 122.7(4) . .
C13 N11 C11 112.5(3) . .
C14 N11 C11 124.4(4) . .
C13 N12 C6 121.1(3) . 7_556
C13 N12 C12 112.2(4) . .
C6 N12 C12 122.9(3) 7_556 .
C27 N14 C26 114.0(3) . .
O9 N15 O8 133.1(9) . .
O9 N15 O7 133.2(8) . .
O8 N15 O7 92.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.216(5) .
C1 N1 1.366(5) .
C1 N2 1.369(6) .
C2 N2 1.445(5) .
C2 N3 1.450(5) .
C3 O2 1.212(5) .
C3 N3 1.362(5) .
C3 N4 1.377(5) .
C4 N5 1.447(5) .
C4 N4 1.451(5) .
C5 O3 1.226(5) .
C5 N5 1.356(5) .
C5 N6 1.366(5) .
C6 N6 1.445(5) .
C6 N12 1.450(5) 7_556
C7 N6 1.439(5) .
C7 N7 1.458(5) .
C7 C8 1.548(6) .
C8 N5 1.434(5) .
C8 N8 1.460(5) .
C9 N9 1.447(5) .
C9 N4 1.450(5) .
C9 C10 1.548(6) .
C10 N3 1.444(5) .
C10 N10 1.447(5) .
C11 N11 1.440(5) .
C11 N2 1.453(5) .
C11 C12 1.541(6) .
C12 N1 1.446(5) .
C12 N12 1.455(5) .
C13 O6 1.218(5) .
C13 N12 1.363(5) .
C13 N11 1.371(6) .
C14 N11 1.435(5) .
C14 N10 1.453(5) .
C15 O5 1.223(5) .
C15 N9 1.362(5) .
C15 N10 1.374(5) .
C16 N8 1.443(5) .
C16 N9 1.446(5) .
C17 O4 1.221(5) .
C17 N7 1.362(5) .
C17 N8 1.364(5) .
C18 N1 1.435(6) 7_556
C18 N7 1.441(5) .
C19 N13 1.130(8) .
C19 C20 1.452(8) .
C20 C25 1.384(6) .
C20 C21 1.389(7) .
C21 C22 1.376(7) .
C22 C23 1.397(6) .
C23 C24 1.373(6) .
C24 C25 1.383(6) .
C24 C26 1.500(6) .
C26 N14 1.495(5) .
C27 N14 1.464(5) .
C27 C28 1.518(6) .
C28 C28 1.518(8) 7_556
N1 C18 1.435(6) 7_556
N12 C6 1.450(5) 7_556
N15 O9 1.279(10) .
N15 O8 1.380(9) .
N15 O7 1.481(12) .
