#------------------------------------------------------------------------------
#$Date: 2017-09-23 05:23:28 +0300 (Sat, 23 Sep 2017) $
#$Revision: 201195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044315.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_7044315
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 The crystalline α,ω-dicarboxylate metal complex with the longest
 aliphatic chain to date: uranyl 1,15-pentadecanedioate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03273K
_journal_year                    2017
_chemical_formula_sum            'C49 H94 N2 O16 U2'
_chemical_formula_weight         1443.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.896(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.683(2)
_cell_length_b                   13.1767(9)
_cell_length_c                   16.5993(8)
_cell_measurement_reflns_used    158636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.06
_cell_volume                     6970.2(7)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 10 ω scans with 2° steps (704 frames)'
_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  0.0361
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.060
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
# Solvent Accessible Volume =      1411
# Electrons Found in S.A.V. =       580
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.573 0.502 0.360 !       2.58 eA-3
C102 0.430 0.499 0.302 !       2.29 eA-3
C103 0.421 0.502-0.004 !       2.25 eA-3
C104 0.561 0.501 0.055 !       2.24 eA-3
C105 0.086 0.019 0.306 !       2.22 eA-3
C106 0.432 0.483 0.479 !       2.10 eA-3
C107 0.422 0.495 0.339 !       2.01 eA-3
C108 0.390 0.455 0.303 !       1.57 eA-3
C109 0.380 0.473 0.238 !       1.18 eA-3
Q110 0.265 0.403 0.112 !       1.08 eA-3
C111 0.484 0.499 0.038 !       1.06 eA-3
Q112 0.867 0.022 0.077 !       0.97 eA-3
C113 0.016 0.060 0.058 !       0.97 eA-3
C114 0.585 0.438 0.113 !       0.97 eA-3
Q115 0.251 0.405 0.688 !       0.97 eA-3
C116 0.967 0.127 0.316 !       0.90 eA-3
C117 0.004 0.051 0.409 !       0.87 eA-3
C118 0.989 0.119 0.388 !       0.87 eA-3
Q119 0.195 0.052 0.339 !       0.85 eA-3
Q120 0.610 0.215 0.177 !       0.84 eA-3
Q121 0.907 0.219 0.188 !       0.84 eA-3
Q122 0.398 0.346 0.987 !       0.82 eA-3
Q123 0.783 0.376 0.268 !       0.81 eA-3
Q124 0.306 0.266 0.487 !       0.80 eA-3
Q125 0.008 0.193 0.411 !       0.80 eA-3
Q126 0.508 0.693 0.411 !       0.80 eA-3
C127 0.413 0.376 0.706 !       0.80 eA-3
Q128 0.549 0.359 0.063 !       0.80 eA-3
Q129 0.741 0.116 0.110 !       0.80 eA-3
Q130 0.950 0.287 0.966 !       0.79 eA-3
Q131 0.960 0.169 0.357 !       0.78 eA-3
Q132 0.515 0.251 0.283 !       0.77 eA-3
Q133 0.111 0.247 0.361 !       0.77 eA-3
C134 0.459 0.431 0.222 !       0.77 eA-3
Q135 0.050 0.264 0.176 !       0.77 eA-3
Q136 0.929 0.235 0.579 !       0.76 eA-3
Q137 0.445 0.188 0.120 !       0.76 eA-3
Q138 0.740 0.247 0.140 !       0.76 eA-3
Q139 0.327 0.083 0.863 !       0.76 eA-3
Q140 0.033 0.285 0.828 !       0.75 eA-3
C141 0.035 0.076 0.134 !       0.75 eA-3
C142 0.008 0.133 0.439 !       0.75 eA-3
Q143 0.376 0.324 0.606 !       0.75 eA-3
Q144 0.649 0.239 0.250 !       0.75 eA-3
Q145 0.017 0.283 0.107 !       0.75 eA-3
Q146 0.722 0.109 0.423 !       0.74 eA-3
Q147 0.656 0.442 0.297 !       0.74 eA-3
Q148 0.737 0.204 0.440 !       0.74 eA-3
Q149 0.919 0.143 0.544 !       0.73 eA-3
Q150 0.596 0.423 0.471 !       0.72 eA-3
Q151 0.705 0.394 0.419 !       0.72 eA-3
C152 0.486 0.450 0.265 !       0.72 eA-3
Q153 0.931 0.250 0.267 !       0.72 eA-3
Q154 0.749 0.329 0.140 !       0.72 eA-3
Q155 0.429 0.315 0.746 !       0.71 eA-3
Q156 0.444 0.344 0.161 !       0.71 eA-3
Q157 0.710 0.344 0.394 !       0.71 eA-3
Q158 0.303 0.152 0.155 !       0.71 eA-3
Q159 0.973 0.329 0.018 !       0.71 eA-3
Q160 0.626 0.376 0.184 !       0.71 eA-3
Q161 0.814 0.247 0.638 !       0.71 eA-3
Q162 0.890 0.051 0.452 !       0.71 eA-3
Q163 0.148 0.025 0.471 !       0.70 eA-3
C164 0.533 0.422 0.328 !       0.70 eA-3
Q165 0.916 0.287 0.203 !       0.70 eA-3
Q166 0.626 0.375 0.218 !       0.70 eA-3
Q167 0.079 0.276 0.575 !       0.70 eA-3
Q168 0.835 0.282 0.358 !       0.70 eA-3
Q169 0.844 0.282 0.393 !       0.70 eA-3
Q170 0.126 0.360 0.685 !       0.69 eA-3
Q171 0.672 0.392 0.294 !       0.69 eA-3
Q172 0.801 0.277 0.294 !       0.69 eA-3
Q173 0.605 0.335 0.818 !       0.69 eA-3
Q174 0.269 0.331 0.701 !       0.68 eA-3
Q175 0.992 0.282 0.078 !       0.68 eA-3
Q176 0.023 0.251 0.472 !       0.68 eA-3
Q177 0.313 0.235 0.380 !       0.68 eA-3
Q178 0.935 0.336 0.267 !       0.68 eA-3
Q179 0.932 0.148 0.297 !       0.68 eA-3
Q180 0.523 0.251 0.965 !       0.68 eA-3
Q181 0.742 0.185 0.135 !       0.68 eA-3
Q182 0.713 0.229 0.424 !       0.68 eA-3
Q183 0.188 0.222 0.157 !       0.67 eA-3
Q184 0.905 0.221 0.501 !       0.67 eA-3
Q185 0.908 0.325 0.203 !       0.67 eA-3
Q186 0.971 0.360 0.684 !       0.67 eA-3
Q187 0.310 0.193 0.486 !       0.67 eA-3
Q188 0.740 0.247 0.469 !       0.67 eA-3
C189 0.554 0.393 0.408 !       0.67 eA-3
Q190 0.374 0.392 0.676 !       0.66 eA-3
Q191 0.577 0.361 0.092 !       0.66 eA-3
Q192 0.187 0.343 0.176 !       0.66 eA-3
Q193 0.409 0.268 0.331 !       0.66 eA-3
Q194 0.512 0.324 0.332 !       0.66 eA-3
Q195 0.795 0.434 0.296 !       0.66 eA-3
Q196 0.186 0.216 0.192 !       0.65 eA-3
Q197 0.969 0.208 0.970 !       0.65 eA-3
Q198 0.844 0.306 0.077 !       0.65 eA-3
Q199 0.259 0.410 0.342 !       0.65 eA-3
;
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0377
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4884
_reflns_number_total             6593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03273k2.cif
_cod_data_source_block           1
_cod_database_code               7044315
_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.
;
_shelxl_version_number           2014-3
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.25006(2) 0.09948(2) 0.86186(2) 0.05322(10) Uani 1 1 d . . .
O1 O 0.21929(14) 0.1349(4) 0.9249(3) 0.0784(13) Uani 1 1 d . . .
O2 O 0.28081(14) 0.0618(3) 0.7994(2) 0.0670(11) Uani 1 1 d . . .
O3 O 0.30224(13) 0.2283(3) 0.9291(3) 0.0641(11) Uani 1 1 d . . .
O4 O 0.31148(14) 0.0802(3) 0.9934(3) 0.0628(11) Uani 1 1 d . . .
O5 O 0.75081(13) 0.4268(3) 1.9198(3) 0.0609(10) Uani 1 1 d . . .
O6 O 0.70457(15) 0.4561(3) 1.7941(3) 0.0831(14) Uani 1 1 d . . .
O7 O 0.19241(15) 0.1467(4) 0.7323(3) 0.0886(15) Uani 1 1 d . . .
O8 O 0.23588(13) 0.2678(3) 0.7924(3) 0.0774(13) Uani 1 1 d . . .
N1 N 0.2830(3) 0.4328(5) 0.8831(5) 0.120(3) Uani 1 1 d . . .
H1A H 0.2802 0.4254 0.8270 0.145 Uiso 1 1 calc R U .
H1B H 0.2805 0.3701 0.9038 0.145 Uiso 1 1 calc R U .
C1 C 0.32240(19) 0.1715(5) 0.9912(4) 0.0601(15) Uani 1 1 d . . .
C2 C 0.35813(18) 0.2182(4) 1.0614(4) 0.0630(15) Uani 1 1 d . . .
H2A H 0.3779 0.2486 1.0352 0.076 Uiso 1 1 calc R U .
H2B H 0.3466 0.2743 1.0867 0.076 Uiso 1 1 calc R U .
C3 C 0.38279(19) 0.1499(5) 1.1324(4) 0.0653(15) Uani 1 1 d . . .
H3A H 0.3980 0.0990 1.1097 0.078 Uiso 1 1 calc R U .
H3B H 0.3633 0.1132 1.1556 0.078 Uiso 1 1 calc R U .
C4 C 0.41435(18) 0.2097(4) 1.2042(3) 0.0595(14) Uani 1 1 d . . .
H4A H 0.4324 0.2498 1.1793 0.071 Uiso 1 1 calc R U .
H4B H 0.3986 0.2583 1.2279 0.071 Uiso 1 1 calc R U .
C5 C 0.4423(2) 0.1468(5) 1.2764(4) 0.0665(16) Uani 1 1 d . . .
H5A H 0.4243 0.1054 1.3005 0.080 Uiso 1 1 calc R U .
H5B H 0.4587 0.0995 1.2532 0.080 Uiso 1 1 calc R U .
C6 C 0.47230(18) 0.2069(5) 1.3473(4) 0.0627(15) Uani 1 1 d . . .
H6A H 0.4559 0.2516 1.3728 0.075 Uiso 1 1 calc R U .
H6B H 0.4893 0.2510 1.3229 0.075 Uiso 1 1 calc R U .
C7 C 0.50140(18) 0.1428(5) 1.4166(4) 0.0663(16) Uani 1 1 d . . .
H7A H 0.5188 0.1009 1.3914 0.080 Uiso 1 1 calc R U .
H7B H 0.4843 0.0959 1.4384 0.080 Uiso 1 1 calc R U .
C8 C 0.53062(18) 0.2023(5) 1.4918(4) 0.0625(15) Uani 1 1 d . . .
H8A H 0.5477 0.2493 1.4701 0.075 Uiso 1 1 calc R U .
H8B H 0.5133 0.2439 1.5173 0.075 Uiso 1 1 calc R U .
C9 C 0.5597(2) 0.1374(5) 1.5607(4) 0.0668(16) Uani 1 1 d . . .
H9A H 0.5774 0.0975 1.5350 0.080 Uiso 1 1 calc R U .
H9B H 0.5424 0.0887 1.5803 0.080 Uiso 1 1 calc R U .
C10 C 0.58840(19) 0.1922(5) 1.6382(4) 0.0663(15) Uani 1 1 d . . .
H10A H 0.6050 0.2431 1.6190 0.080 Uiso 1 1 calc R U .
H10B H 0.5709 0.2292 1.6663 0.080 Uiso 1 1 calc R U .
C11 C 0.6182(2) 0.1230(5) 1.7029(4) 0.0738(18) Uani 1 1 d . . .
H11A H 0.6017 0.0666 1.7152 0.089 Uiso 1 1 calc R U .
H11B H 0.6379 0.0932 1.6763 0.089 Uiso 1 1 calc R U .
C12 C 0.6437(2) 0.1705(5) 1.7865(4) 0.0748(18) Uani 1 1 d . . .
H12A H 0.6243 0.1932 1.8169 0.090 Uiso 1 1 calc R U .
H12B H 0.6623 0.1181 1.8221 0.090 Uiso 1 1 calc R U .
C13 C 0.6697(2) 0.2586(5) 1.7775(4) 0.0637(15) Uani 1 1 d . . .
H13A H 0.6510 0.3135 1.7462 0.076 Uiso 1 1 calc R U .
H13B H 0.6875 0.2375 1.7431 0.076 Uiso 1 1 calc R U .
C14 C 0.6982(2) 0.3004(5) 1.8638(4) 0.0746(18) Uani 1 1 d . . .
H14A H 0.6811 0.3087 1.9018 0.089 Uiso 1 1 calc R U .
H14B H 0.7201 0.2492 1.8900 0.089 Uiso 1 1 calc R U .
C15 C 0.7193(2) 0.3990(4) 1.8598(4) 0.0603(15) Uani 1 1 d . . .
C16 C 0.2029(2) 0.2398(5) 0.7359(5) 0.0775(19) Uani 1 1 d . . .
C17 C 0.1762(2) 0.3162(5) 0.6750(4) 0.0749(18) Uani 1 1 d . . .
H17A H 0.1620 0.3597 0.7060 0.090 Uiso 1 1 calc R U .
H17B H 0.1945 0.3603 0.6540 0.090 Uiso 1 1 calc R U .
C18 C 0.1441(2) 0.2696(5) 0.6012(4) 0.0751(18) Uani 1 1 d . . .
H18A H 0.1254 0.2267 0.6222 0.090 Uiso 1 1 calc R U .
H18B H 0.1583 0.2250 0.5711 0.090 Uiso 1 1 calc R U .
C19 C 0.1169(2) 0.3486(5) 0.5368(4) 0.0711(17) Uani 1 1 d . . .
H19A H 0.1022 0.3931 0.5660 0.085 Uiso 1 1 calc R U .
H19B H 0.1352 0.3917 0.5149 0.085 Uiso 1 1 calc R U .
C20 C 0.08544(19) 0.2956(5) 0.4641(4) 0.0712(17) Uani 1 1 d . . .
H20A H 0.0672 0.2535 0.4869 0.085 Uiso 1 1 calc R U .
H20B H 0.1006 0.2492 0.4372 0.085 Uiso 1 1 calc R U .
C21 C 0.05787(19) 0.3652(5) 0.3959(4) 0.0623(15) Uani 1 1 d . . .
H21A H 0.0758 0.4095 0.3741 0.075 Uiso 1 1 calc R U .
H21B H 0.0412 0.4091 0.4213 0.075 Uiso 1 1 calc R U .
C22 C 0.02813(19) 0.3054(5) 0.3219(4) 0.0651(15) Uani 1 1 d . . .
H22A H 0.0452 0.2600 0.2986 0.078 Uiso 1 1 calc R U .
H22B H 0.0103 0.2618 0.3446 0.078 Uiso 1 1 calc R U .
C23 C 0.0000 0.3676(6) 0.2500 0.060(2) Uani 1 2 d S T P
H23A H -0.0176 0.4118 0.2728 0.072 Uiso 1 1 d R U .
C24 C 0.2487(3) 0.4953(8) 0.8893(5) 0.138(5) Uani 1 1 d . . .
H24A H 0.2512 0.5042 0.9494 0.207 Uiso 1 1 calc R U .
H24B H 0.2219 0.4620 0.8593 0.207 Uiso 1 1 calc R U .
H24C H 0.2497 0.5617 0.8635 0.207 Uiso 1 1 calc R U .
C25 C 0.3256(5) 0.4705(8) 0.9277(9) 0.198(6) Uani 1 1 d . . .
H25A H 0.3285 0.5398 0.9088 0.298 Uiso 1 1 calc R U .
H25B H 0.3462 0.4264 0.9149 0.298 Uiso 1 1 calc R U .
H25C H 0.3306 0.4705 0.9893 0.298 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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'
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
O2 U1 O1 178.93(19) . . yes
O2 U1 O3 89.52(18) . . yes
O1 U1 O3 91.11(19) . . yes
O2 U1 O6 84.95(19) . 3_444 yes
O1 U1 O6 94.4(2) . 3_444 yes
O3 U1 O6 173.05(15) . 3_444 yes
O2 U1 O7 90.30(19) . . yes
O1 U1 O7 90.2(2) . . yes
O3 U1 O7 118.08(14) . . yes
O6 U1 O7 66.26(15) 3_444 . yes
O2 U1 O5 92.02(17) . 3_444 yes
O1 U1 O5 86.92(19) . 3_444 yes
O3 U1 O5 123.30(14) . 3_444 yes
O6 U1 O5 52.90(14) 3_444 3_444 yes
O7 U1 O5 118.58(15) . 3_444 yes
O2 U1 O8 92.31(18) . . yes
O1 U1 O8 88.74(19) . . yes
O3 U1 O8 65.85(14) . . yes
O6 U1 O8 118.50(14) 3_444 . yes
O7 U1 O8 52.29(14) . . yes
O5 U1 O8 169.92(14) 3_444 . yes
O2 U1 O4 90.40(17) . . yes
O1 U1 O4 89.28(19) . . yes
O3 U1 O4 52.98(13) . . yes
O6 U1 O4 122.71(13) 3_444 . yes
O7 U1 O4 171.02(14) . . yes
O5 U1 O4 70.33(13) 3_444 . yes
O8 U1 O4 118.73(13) . . yes
C1 O3 U1 94.4(3) . . ?
C1 O4 U1 92.6(4) . . ?
C15 O5 U1 93.5(4) . 3_556 ?
C15 O6 U1 92.8(3) . 3_556 ?
C16 O7 U1 94.2(4) . . ?
C16 O8 U1 94.3(4) . . ?
C24 N1 C25 116.3(8) . . ?
C24 N1 H1A 108.2 . . ?
C25 N1 H1A 108.2 . . ?
C24 N1 H1B 108.2 . . ?
C25 N1 H1B 108.2 . . ?
H1A N1 H1B 107.4 . . ?
O4 C1 O3 119.9(5) . . ?
O4 C1 C2 122.2(6) . . ?
O3 C1 C2 117.8(6) . . ?
O4 C1 U1 61.1(3) . . ?
O3 C1 U1 58.9(3) . . ?
C2 C1 U1 174.3(4) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C3 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C2 C3 C4 111.8(5) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 115.7(5) . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 114.9(5) . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 114.1(5) . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 115.0(5) . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 114.6(5) . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 116.9(5) . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C11 C10 C9 114.1(5) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 116.8(6) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C13 C12 C11 114.0(5) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 113.1(5) . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 115.5(5) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
O5 C15 O6 119.9(5) . . ?
O5 C15 C14 120.8(6) . . ?
O6 C15 C14 119.3(6) . . ?
O5 C15 U1 60.4(3) . 3_556 ?
O6 C15 U1 60.2(3) . 3_556 ?
C14 C15 U1 171.3(5) . 3_556 ?
O8 C16 O7 119.0(6) . . ?
O8 C16 C17 119.9(6) . . ?
O7 C16 C17 121.1(6) . . ?
O8 C16 U1 59.7(3) . . ?
O7 C16 U1 59.4(3) . . ?
C17 C16 U1 175.0(5) . . ?
C18 C17 C16 113.4(6) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 113.6(5) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 110.3(5) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 114.9(6) . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 111.7(5) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 115.9(5) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C22 114.0(7) 2 . ?
C22 C23 H23A 108.8 2 . ?
C22 C23 H23A 108.6 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
U1 O2 1.757(4) . yes
U1 O1 1.758(4) . yes
U1 O3 2.439(4) . yes
U1 O6 2.463(4) 3_444 yes
U1 O7 2.465(4) . yes
U1 O5 2.468(4) 3_444 yes
U1 O8 2.474(4) . yes
U1 O4 2.487(4) . yes
O3 C1 1.277(7) . ?
O4 C1 1.261(7) . ?
O5 C15 1.252(7) . ?
O5 U1 2.467(4) 3_556 ?
O6 C15 1.285(7) . ?
O6 U1 2.463(4) 3_556 ?
O7 C16 1.273(8) . ?
O8 C16 1.254(8) . ?
N1 C24 1.451(10) . ?
N1 C25 1.472(14) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.508(8) . ?
C2 C3 1.501(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.504(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.506(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.532(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.507(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.518(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.493(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.544(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.493(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 U1 2.834(6) 3_556 ?
C16 C17 1.503(9) . ?
C17 C18 1.479(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.560(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.496(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.504(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C22 1.504(7) 2 ?
C23 H23A 0.9901 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O3 0.91 2.00 2.818(8) 148.6 .
N1 H1A O6 0.91 2.27 3.117(10) 155.5 2_657
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 -0.000 -0.000 -0.001 721 297 ' '
2 0.500 0.500 0.751 721 297 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.278
4 0 0 2.557
1 1 0 1.672
3 1 0 2.463
5 1 0 3.551
7 1 0 4.737
0 2 0 3.092
2 2 0 3.346
3 3 0 5.023
5 3 0 5.639
7 3 0 6.455
-3 1 1 2.477
-1 1 1 1.985
1 1 1 2.240
-4 0 2 2.995
-2 0 2 2.493
0 0 2 2.594
2 0 2 3.242
-3 1 2 3.094
-1 1 2 2.908
0 2 2 4.037
