#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:28:29 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/88/7248839.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_7248839
loop_
_publ_author_name
'Atoini, Youssef'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 4-(Ammoniomethyl)benzoate, a protic zwitterionic bifunctional linker in
 uranyl ion carboxylate complexes
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3714
_journal_page_last               3725
_journal_paper_doi               10.1039/D4CE00381K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration
;
Refined as an inversion twin.
;
_chemical_formula_sum            'C19 H18.5 N1.5 O10 U'
_chemical_formula_weight         665.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3970(4)
_cell_length_b                   13.1905(4)
_cell_length_c                   23.2768(6)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5082
_cell_measurement_theta_min      2.1664
_cell_volume                     4113.3(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.0.27 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83254
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.952
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.796
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.442(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0265P)²+17.7426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                7602
_reflns_number_total             7797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00381k1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248834--7248840.cif.
;
_cod_original_formula_sum        'C19 H18.50 N1.50 O10 U'
_cod_database_code               7248839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.35277(2) 0.95581(2) 0.58463(2) 0.01918(8) Uani d . . . 1.000000 . .
U U2 0.37252(3) 0.64991(2) 0.42711(2) 0.02657(9) Uani d . . D 1.000000 . .
O O1 0.2226(5) 0.9479(5) 0.5788(4) 0.0361(16) Uani d U . . 1.000000 . .
O O2 0.4820(6) 0.9637(7) 0.5873(6) 0.057(2) Uani d U . . 1.000000 . .
O O3A 0.2496(6) 0.6842(9) 0.4395(5) 0.028(3) Uani d U P D 0.555(9) A 1
O O4A 0.5039(5) 0.6269(9) 0.4219(6) 0.029(2) Uani d U P D 0.555(9) A 1
O O3B 0.2426(5) 0.6218(12) 0.4318(7) 0.029(3) Uani d U P D 0.445(9) A 2
O O4B 0.4940(6) 0.6914(12) 0.4174(6) 0.030(3) Uani d U P D 0.445(9) A 2
O O5 0.3617(6) 0.9652(6) 0.4798(4) 0.0241(19) Uani d . . . 1.000000 . .
O O6A 0.4212(8) 0.8206(7) 0.4445(4) 0.020(3) Uani d U P D 0.555(9) A 1
O O7A 0.3521(9) 1.4843(8) 0.4501(5) 0.024(3) Uani d U P D 0.555(9) A 1
O O8A 0.4682(8) 1.3709(9) 0.4303(7) 0.034(3) Uani d U P D 0.555(9) A 1
O O6B 0.3140(10) 0.8180(9) 0.4440(5) 0.020(3) Uani d U P D 0.445(9) A 2
O O7B 0.4059(12) 1.4822(9) 0.4422(6) 0.028(4) Uani d U P D 0.445(9) A 2
O O8B 0.4894(10) 1.3441(10) 0.4210(8) 0.032(3) Uani d U P D 0.445(9) A 2
O O9 0.3539(6) 1.0526(5) 0.3798(3) 0.0285(19) Uani d . . . 1.000000 . .
O O10 0.3225(7) 1.2416(5) 0.3929(3) 0.0408(18) Uani d . . D 1.000000 . .
O O11 0.3595(7) 0.7868(7) 0.5644(4) 0.053(2) Uani d U . . 1.000000 . .
O O12 0.3945(7) 0.6343(6) 0.5304(3) 0.036(2) Uani d . . . 1.000000 . .
O O13 0.3427(8) 0.1300(6) 0.5710(3) 0.057(3) Uani d . . . 1.000000 . .
O O14 0.4338(7) 0.2614(6) 0.5488(3) 0.048(2) Uani d . . . 1.000000 . .
O O15 0.4193(5) 0.5560(4) 0.6344(2) 0.0208(13) Uani d . . . 1.000000 . .
O O16 0.3853(5) 0.3625(5) 0.6401(3) 0.0233(15) Uani d . . . 1.000000 . .
O O17 0.3457(6) 0.8673(5) 0.6755(3) 0.0278(16) Uani d . . . 1.000000 . .
O O18 0.3498(6) 1.0327(5) 0.6811(3) 0.0287(16) Uani d . . . 1.000000 . .
O O19 0.3492(5) 0.5631(5) 0.3369(3) 0.0251(14) Uani d U . . 1.000000 . .
O O20 0.3630(7) 0.7256(7) 0.3313(4) 0.046(2) Uani d U . . 1.000000 . .
N N1 0.5073(7) 0.8463(6) 0.9562(3) 0.0307(18) Uani d . . D 1.000000 . .
H H1A 0.566(7) 0.888(5) 0.948(3) 0.037000 Uiso d U . D 1.000000 . .
H H1B 0.516(7) 0.828(6) 0.9933(12) 0.037000 Uiso d U . D 1.000000 . .
H H1C 0.514(7) 0.792(4) 0.933(3) 0.037000 Uiso d U . D 1.000000 . .
N N2 0.4654(6) 0.5566(6) 0.0443(3) 0.0244(16) Uani d . . D 1.000000 . .
H H2A 0.514(5) 0.602(4) 0.054(3) 0.029000 Uiso d U . D 1.000000 . .
H H2B 0.468(6) 0.545(5) 0.0059(8) 0.029000 Uiso d U . D 1.000000 . .
H H2C 0.478(6) 0.497(3) 0.063(3) 0.029000 Uiso d U . D 1.000000 . .
N N3 0.6336(9) 0.6666(10) 0.5638(6) 0.064(3) Uani d . . . 1.000000 . .
C C1 0.3604(7) 1.1061(8) 0.3293(4) 0.030(2) Uani d . . . 1.000000 . .
C C2 0.3468(8) 1.2133(9) 0.3375(6) 0.040(3) Uani d . . . 1.000000 . .
C C3 0.3571(8) 1.2739(10) 0.2903(6) 0.046(3) Uani d . . . 1.000000 . .
H H3 0.350386 1.345218 0.294323 0.055000 Uiso calc U . R 1.000000 . .
C C4 0.3762(8) 1.2349(10) 0.2388(6) 0.042(3) Uani d . . . 1.000000 . .
H H4 0.383786 1.280363 0.207416 0.050000 Uiso calc U . R 1.000000 . .
C C5 0.3856(8) 1.1340(11) 0.2282(5) 0.044(3) Uani d . . . 1.000000 . .
H H5 0.396766 1.108926 0.190458 0.052000 Uiso calc U . R 1.000000 . .
C C6 0.3777(8) 1.0675(10) 0.2764(5) 0.037(3) Uani d . . . 1.000000 . .
H H6 0.384695 0.996411 0.271389 0.044000 Uiso calc U . R 1.000000 . .
C C7 0.3672(10) 0.9446(8) 0.3780(4) 0.029(3) Uani d . . D 1.000000 . .
H H7A 0.423803 0.927779 0.354606 0.034000 Uiso d U P R 0.555(9) A 1
H H7B 0.309103 0.912749 0.361946 0.034000 Uiso d U P R 0.555(9) A 1
H H7C 0.434733 0.927719 0.368146 0.034000 Uiso d U P R 0.445(9) A 2
H H7D 0.323083 0.914620 0.350286 0.034000 Uiso d U P R 0.445(9) A 2
C C8A 0.3859(13) 0.9080(8) 0.4391(4) 0.014(4) Uani d U P D 0.555(9) A 1
C C8B 0.3453(16) 0.9070(10) 0.4383(5) 0.015(5) Uani d U P D 0.445(9) A 2
C C9 0.3033(7) 1.3457(6) 0.4055(5) 0.059(4) Uani d . . D 1.000000 . .
H H9A 0.239378 1.352742 0.423709 0.071000 Uiso d U P R 0.555(9) A 1
H H9B 0.299808 1.379863 0.369170 0.071000 Uiso d U P R 0.555(9) A 1
H H9C 0.254208 1.354322 0.435160 0.071000 Uiso d U P R 0.445(9) A 2
H H9D 0.279858 1.378403 0.371250 0.071000 Uiso d U P R 0.445(9) A 2
C C10A 0.3851(7) 1.4029(8) 0.4362(7) 0.030(4) Uani d U P D 0.555(9) A 1
C C10B 0.4045(8) 1.3907(11) 0.4221(11) 0.027(4) Uani d U P D 0.445(9) A 2
C C11 0.4134(7) 0.5152(6) 0.6890(3) 0.0175(17) Uani d . . . 1.000000 . .
C C12 0.3948(6) 0.4118(6) 0.6913(3) 0.0163(17) Uani d . . . 1.000000 . .
C C13 0.3820(9) 0.3655(7) 0.7454(4) 0.025(2) Uani d . . . 1.000000 . .
H H13 0.362979 0.296191 0.747605 0.031000 Uiso calc U . R 1.000000 . .
C C14 0.3972(7) 0.4208(8) 0.7959(4) 0.0247(19) Uani d . . . 1.000000 . .
H H14 0.393030 0.388382 0.832264 0.030000 Uiso calc U . R 1.000000 . .
C C15 0.4184(7) 0.5238(7) 0.7923(4) 0.026(2) Uani d . . . 1.000000 . .
H H15 0.425519 0.562677 0.826362 0.031000 Uiso calc U . R 1.000000 . .
C C16 0.4294(7) 0.5700(7) 0.7390(4) 0.0246(19) Uani d . . . 1.000000 . .
H H16 0.447811 0.639474 0.736788 0.029000 Uiso calc U . R 1.000000 . .
C C17 0.4045(8) 0.6641(7) 0.6319(4) 0.021(2) Uani d U . . 1.000000 . .
H H17A 0.463802 0.699461 0.647466 0.025000 Uiso calc U . R 1.000000 . .
H H17B 0.345801 0.683384 0.655236 0.025000 Uiso calc U . R 1.000000 . .
C C18 0.3883(7) 0.6943(7) 0.5702(4) 0.023(2) Uani d U . . 1.000000 . .
C C19 0.3616(8) 0.2598(7) 0.6414(4) 0.025(2) Uani d . . . 1.000000 . .
H H19A 0.290464 0.251206 0.651675 0.030000 Uiso calc U . R 1.000000 . .
H H19B 0.402555 0.225307 0.670874 0.030000 Uiso calc U . R 1.000000 . .
C C20 0.3809(6) 0.2133(7) 0.5839(5) 0.0252(18) Uani d U . . 1.000000 . .
C C21 0.3514(7) 0.9458(8) 0.7065(5) 0.021(3) Uani d . . . 1.000000 . .
C C22 0.3603(7) 0.9363(8) 0.7683(5) 0.020(2) Uani d . . . 1.000000 . .
C C23 0.3683(8) 1.0205(8) 0.8047(4) 0.024(2) Uani d . . . 1.000000 . .
H H23 0.364358 1.086974 0.789078 0.029000 Uiso calc U . R 1.000000 . .
C C24 0.3817(7) 1.0077(8) 0.8626(4) 0.027(2) Uani d . . . 1.000000 . .
H H24 0.386830 1.065653 0.886701 0.032000 Uiso calc U . R 1.000000 . .
C C25 0.3879(7) 0.9129(8) 0.8865(4) 0.027(2) Uani d . . . 1.000000 . .
C C26 0.3776(7) 0.8269(8) 0.8514(4) 0.025(2) Uani d . . . 1.000000 . .
H H26 0.380439 0.760758 0.867412 0.030000 Uiso calc U . R 1.000000 . .
C C27 0.3636(7) 0.8403(7) 0.7941(4) 0.025(2) Uani d . . . 1.000000 . .
H H27 0.355655 0.782127 0.770509 0.030000 Uiso calc U . R 1.000000 . .
C C28 0.4097(8) 0.8962(8) 0.9498(4) 0.030(2) Uani d . . . 1.000000 . .
H H28A 0.410270 0.962173 0.970113 0.036000 Uiso calc U . R 1.000000 . .
H H28B 0.356877 0.853451 0.967020 0.036000 Uiso calc U . R 1.000000 . .
C C29 0.3527(8) 0.6427(7) 0.3075(5) 0.021(2) Uani d . . . 1.000000 . .
C C30 0.3494(7) 0.6338(7) 0.2425(4) 0.0220(19) Uani d . . . 1.000000 . .
C C31 0.3327(7) 0.5422(7) 0.2177(4) 0.0230(19) Uani d . . . 1.000000 . .
H H31 0.319262 0.485129 0.241419 0.028000 Uiso calc U . R 1.000000 . .
C C32 0.3350(7) 0.5301(8) 0.1578(4) 0.025(2) Uani d . . . 1.000000 . .
H H32 0.321837 0.465789 0.141064 0.030000 Uiso calc U . R 1.000000 . .
C C33 0.3566(7) 0.6136(9) 0.1231(4) 0.023(2) Uani d . . . 1.000000 . .
C C34 0.3707(7) 0.7085(8) 0.1480(4) 0.027(2) Uani d . . . 1.000000 . .
H H34 0.382973 0.765809 0.124363 0.032000 Uiso calc U . R 1.000000 . .
C C35 0.3668(7) 0.7200(8) 0.2083(4) 0.029(2) Uani d . . . 1.000000 . .
H H35 0.375772 0.784667 0.225513 0.035000 Uiso calc U . R 1.000000 . .
C C36 0.3643(8) 0.5985(9) 0.0591(4) 0.028(2) Uani d . . . 1.000000 . .
H H36A 0.311721 0.550974 0.046138 0.033000 Uiso calc U . R 1.000000 . .
H H36B 0.354104 0.664050 0.039248 0.033000 Uiso calc U . R 1.000000 . .
C C37 0.6404(9) 0.7376(10) 0.5373(5) 0.045(3) Uani d . . . 1.000000 . .
C C38 0.6441(10) 0.8298(9) 0.5032(6) 0.047(3) Uani d . . . 1.000000 . .
H H38A 0.588443 0.830232 0.475890 0.070000 Uiso calc U . R 1.000000 . .
H H38B 0.707393 0.832441 0.482078 0.070000 Uiso calc U . R 1.000000 . .
H H38C 0.639096 0.888818 0.528566 0.070000 Uiso calc U . R 1.000000 . .
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'
U U -9.6767 9.6646 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 U1 O1 . . 177.5(6) ?
O2 U1 O11 . . 91.5(4) ?
O1 U1 O11 . . 88.0(3) ?
O2 U1 O13 . 1_565 90.2(4) ?
O1 U1 O13 . 1_565 89.4(4) ?
O11 U1 O13 . 1_565 160.2(3) ?
O2 U1 O17 . . 92.1(5) ?
O1 U1 O17 . . 90.0(3) ?
O11 U1 O17 . . 73.2(3) ?
O13 U1 O17 1_565 . 126.5(2) ?
O2 U1 O5 . . 89.0(5) ?
O1 U1 O5 . . 88.5(4) ?
O11 U1 O5 . . 80.8(3) ?
O13 U1 O5 1_565 . 79.4(2) ?
O17 U1 O5 . . 154.0(2) ?
O2 U1 O18 . . 87.7(4) ?
O1 U1 O18 . . 94.5(4) ?
O11 U1 O18 . . 126.3(3) ?
O13 U1 O18 1_565 . 73.5(2) ?
O17 U1 O18 . . 53.2(2) ?
O5 U1 O18 . . 152.7(3) ?
O4B U2 O3B . . 172.3(7) ?
O3A U2 O4A . . 172.0(6) ?
O3A U2 O7A . 1_545 95.6(5) ?
O4A U2 O7A . 1_545 88.3(5) ?
O3A U2 O7B . 1_545 114.4(6) ?
O4A U2 O7B . 1_545 69.7(6) ?
O7A U2 O7B 1_545 1_545 18.8(4) ?
O3A U2 O6A . . 89.2(5) ?
O4A U2 O6A . . 84.4(4) ?
O7A U2 O6A 1_545 . 154.9(4) ?
O4B U2 O6B . . 92.1(6) ?
O3B U2 O6B . . 82.1(6) ?
O7B U2 O6B 1_545 . 160.0(5) ?
O3A U2 O19 . . 98.4(4) ?
O4B U2 O19 . . 99.1(5) ?
O3B U2 O19 . . 80.1(6) ?
O4A U2 O19 . . 89.3(4) ?
O7A U2 O19 1_545 . 74.5(3) ?
O7B U2 O19 1_545 . 72.5(4) ?
O6A U2 O19 . . 129.3(3) ?
O6B U2 O19 . . 122.9(3) ?
O3A U2 O12 . . 88.4(4) ?
O4B U2 O12 . . 92.4(5) ?
O3B U2 O12 . . 92.3(6) ?
O4A U2 O12 . . 86.2(5) ?
O7A U2 O12 1_545 . 72.5(4) ?
O7B U2 O12 1_545 . 75.1(4) ?
O6A U2 O12 . . 83.0(3) ?
O6B U2 O12 . . 87.5(4) ?
O19 U2 O12 . . 146.8(3) ?
O3A U2 O20 . . 89.8(4) ?
O4B U2 O20 . . 78.5(5) ?
O3B U2 O20 . . 95.1(6) ?
O4A U2 O20 . . 93.4(5) ?
O7A U2 O20 1_545 . 127.0(4) ?
O7B U2 O20 1_545 . 123.0(4) ?
O6A U2 O20 . . 77.5(3) ?
O6B U2 O20 . . 75.7(4) ?
O19 U2 O20 . . 52.7(3) ?
O12 U2 O20 . . 160.5(3) ?
C8A O5 U1 . . 137.5(6) ?
C8B O5 U1 . . 136.8(7) ?
C8A O6A U2 . . 138.7(10) ?
C10A O7A U2 . 1_565 138.6(11) ?
C8B O6B U2 . . 138.0(13) ?
C1 O9 C7 . . 118.5(8) ?
C2 O10 C9 . . 119.6(9) ?
C18 O11 U1 . . 156.5(7) ?
C18 O12 U2 . . 133.4(7) ?
C20 O13 U1 . 1_545 144.5(8) ?
C11 O15 C17 . . 114.5(6) ?
C12 O16 C19 . . 117.8(7) ?
C21 O17 U1 . . 95.8(6) ?
C21 O18 U1 . . 92.9(6) ?
C29 O19 U2 . . 94.2(6) ?
C29 O20 U2 . . 93.1(7) ?
C28 N1 H1A . . 116.(6) ?
C28 N1 H1B . . 109.(6) ?
H1A N1 H1B . . 104.(5) ?
C28 N1 H1C . . 113.(6) ?
H1A N1 H1C . . 104.(5) ?
H1B N1 H1C . . 110.(2) ?
C36 N2 H2A . . 110.(5) ?
C36 N2 H2B . . 109.(5) ?
H2A N2 H2B . . 109.(2) ?
C36 N2 H2C . . 112.(5) ?
H2A N2 H2C . . 108.(2) ?
H2B N2 H2C . . 109.(2) ?
C6 C1 O9 . . 126.6(10) ?
C6 C1 C2 . . 120.8(11) ?
O9 C1 C2 . . 112.5(9) ?
C3 C2 O10 . . 128.1(11) ?
C3 C2 C1 . . 117.1(12) ?
O10 C2 C1 . . 114.8(9) ?
C4 C3 C2 . . 121.2(12) ?
C4 C3 H3 . . 119.400000 ?
C2 C3 H3 . . 119.400000 ?
C3 C4 C5 . . 124.1(11) ?
C3 C4 H4 . . 118.000000 ?
C5 C4 H4 . . 118.000000 ?
C4 C5 C6 . . 116.8(11) ?
C4 C5 H5 . . 121.600000 ?
C6 C5 H5 . . 121.600000 ?
C1 C6 C5 . . 119.8(12) ?
C1 C6 H6 . . 120.100000 ?
C5 C6 H6 . . 120.100000 ?
O9 C7 C8B . . 105.9(9) ?
O9 C7 C8A . . 107.9(8) ?
O9 C7 H7A . . 110.100000 ?
C8A C7 H7A . . 109.000000 ?
O9 C7 H7B . . 110.200000 ?
C8A C7 H7B . . 111.000000 ?
H7A C7 H7B . . 108.600000 ?
O9 C7 H7C . . 110.800000 ?
C8B C7 H7C . . 109.100000 ?
O9 C7 H7D . . 110.600000 ?
C8B C7 H7D . . 111.600000 ?
H7C C7 H7D . . 108.900000 ?
O5 C8A O6A . . 125.0(9) ?
O5 C8A C7 . . 118.3(9) ?
O6A C8A C7 . . 116.7(10) ?
O6B C8B O5 . . 123.4(11) ?
O6B C8B C7 . . 117.9(12) ?
O5 C8B C7 . . 118.6(10) ?
O10 C9 C10A . . 116.6(8) ?
O10 C9 C10B . . 105.4(8) ?
O10 C9 H9A . . 110.100000 ?
C10A C9 H9A . . 113.000000 ?
O10 C9 H9B . . 106.200000 ?
C10A C9 H9B . . 102.600000 ?
H9A C9 H9B . . 107.400000 ?
O10 C9 H9C . . 112.600000 ?
C10B C9 H9C . . 112.400000 ?
O10 C9 H9D . . 108.700000 ?
C10B C9 H9D . . 109.000000 ?
H9C C9 H9D . . 108.600000 ?
O8A C10A O7A . . 133.3(9) ?
O8A C10A C9 . . 116.3(11) ?
O7A C10A C9 . . 107.8(9) ?
O8B C10B O7B . . 116.0(7) ?
O8B C10B C9 . . 126.2(11) ?
O7B C10B C9 . . 117.8(10) ?
O15 C11 C16 . . 124.0(8) ?
O15 C11 C12 . . 115.4(7) ?
C16 C11 C12 . . 120.6(8) ?
O16 C12 C11 . . 116.8(7) ?
O16 C12 C13 . . 124.3(8) ?
C11 C12 C13 . . 118.8(8) ?
C14 C13 C12 . . 120.4(9) ?
C14 C13 H13 . . 119.800000 ?
C12 C13 H13 . . 119.800000 ?
C15 C14 C13 . . 119.3(9) ?
C15 C14 H14 . . 120.400000 ?
C13 C14 H14 . . 120.400000 ?
C16 C15 C14 . . 120.3(8) ?
C16 C15 H15 . . 119.800000 ?
C14 C15 H15 . . 119.800000 ?
C11 C16 C15 . . 120.2(9) ?
C11 C16 H16 . . 119.900000 ?
C15 C16 H16 . . 119.900000 ?
O15 C17 C18 . . 108.7(7) ?
O15 C17 H17A . . 109.900000 ?
C18 C17 H17A . . 109.900000 ?
O15 C17 H17B . . 109.900000 ?
C18 C17 H17B . . 109.900000 ?
H17A C17 H17B . . 108.300000 ?
O12 C18 O11 . . 123.6(9) ?
O12 C18 C17 . . 122.8(8) ?
O11 C18 C17 . . 113.3(8) ?
O16 C19 C20 . . 110.0(8) ?
O16 C19 H19A . . 109.700000 ?
C20 C19 H19A . . 109.700000 ?
O16 C19 H19B . . 109.700000 ?
C20 C19 H19B . . 109.700000 ?
H19A C19 H19B . . 108.200000 ?
O13 C20 O14 . . 121.4(10) ?
O13 C20 C19 . . 120.4(9) ?
O14 C20 C19 . . 118.2(9) ?
O17 C21 O18 . . 117.8(10) ?
O17 C21 C22 . . 120.0(10) ?
O18 C21 C22 . . 122.2(10) ?
C27 C22 C23 . . 117.1(9) ?
C27 C22 C21 . . 120.4(10) ?
C23 C22 C21 . . 122.5(9) ?
C24 C23 C22 . . 120.4(10) ?
C24 C23 H23 . . 119.800000 ?
C22 C23 H23 . . 119.800000 ?
C25 C24 C23 . . 121.3(10) ?
C25 C24 H24 . . 119.400000 ?
C23 C24 H24 . . 119.400000 ?
C24 C25 C26 . . 119.7(9) ?
C24 C25 C28 . . 122.5(10) ?
C26 C25 C28 . . 117.8(9) ?
C27 C26 C25 . . 118.7(10) ?
C27 C26 H26 . . 120.700000 ?
C25 C26 H26 . . 120.700000 ?
C26 C27 C22 . . 122.9(10) ?
C26 C27 H27 . . 118.600000 ?
C22 C27 H27 . . 118.600000 ?
N1 C28 C25 . . 109.5(7) ?
N1 C28 H28A . . 109.800000 ?
C25 C28 H28A . . 109.800000 ?
N1 C28 H28B . . 109.800000 ?
C25 C28 H28B . . 109.800000 ?
H28A C28 H28B . . 108.200000 ?
O20 C29 O19 . . 120.1(11) ?
O20 C29 C30 . . 121.3(9) ?
O19 C29 C30 . . 118.5(9) ?
C31 C30 C35 . . 120.5(9) ?
C31 C30 C29 . . 119.8(9) ?
C35 C30 C29 . . 119.7(9) ?
C30 C31 C32 . . 121.3(9) ?
C30 C31 H31 . . 119.400000 ?
C32 C31 H31 . . 119.400000 ?
C33 C32 C31 . . 119.4(9) ?
C33 C32 H32 . . 120.300000 ?
C31 C32 H32 . . 120.300000 ?
C34 C33 C32 . . 119.7(9) ?
C34 C33 C36 . . 121.5(10) ?
C32 C33 C36 . . 118.9(10) ?
C33 C34 C35 . . 120.4(9) ?
C33 C34 H34 . . 119.800000 ?
C35 C34 H34 . . 119.800000 ?
C30 C35 C34 . . 118.7(10) ?
C30 C35 H35 . . 120.600000 ?
C34 C35 H35 . . 120.600000 ?
N2 C36 C33 . . 109.7(8) ?
N2 C36 H36A . . 109.700000 ?
C33 C36 H36A . . 109.700000 ?
N2 C36 H36B . . 109.700000 ?
C33 C36 H36B . . 109.700000 ?
H36A C36 H36B . . 108.200000 ?
N3 C37 C38 . . 177.2(14) ?
C37 C38 H38A . . 109.500000 ?
C37 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
C37 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O2 . 1.735(7) ?
U1 O1 . 1.753(7) ?
U1 O11 . 2.281(9) ?
U1 O13 1_565 2.323(8) ?
U1 O17 . 2.417(7) ?
U1 O5 . 2.445(8) ?
U1 O18 . 2.465(7) ?
U2 O3A . 1.732(6) ?
U2 O4B . 1.731(7) ?
U2 O3B . 1.783(7) ?
U2 O4A . 1.790(7) ?
U2 O7A 1_545 2.266(11) ?
U2 O7B 1_545 2.284(12) ?
U2 O6A . 2.378(9) ?
U2 O6B . 2.384(12) ?
U2 O19 . 2.412(7) ?
U2 O12 . 2.431(8) ?
U2 O20 . 2.447(8) ?
O5 C8A . 1.254(13) ?
O5 C8B . 1.254(16) ?
O6A C8A . 1.253(7) ?
O7A C10A . 1.205(7) ?
O8A C10A . 1.199(6) ?
O6B C8B . 1.254(7) ?
O7B C10B . 1.294(7) ?
O8B C10B . 1.294(7) ?
O9 C1 . 1.375(12) ?
O9 C7 . 1.435(13) ?
O10 C2 . 1.383(15) ?
O10 C9 . 1.427(7) ?
O11 C18 . 1.286(12) ?
O12 C18 . 1.222(12) ?
O13 C20 . 1.249(12) ?
O14 C20 . 1.254(13) ?
O15 C11 . 1.384(10) ?
O15 C17 . 1.441(11) ?
O16 C12 . 1.364(10) ?
O16 C19 . 1.391(11) ?
O17 C21 . 1.265(13) ?
O18 C21 . 1.289(13) ?
O19 C29 . 1.256(12) ?
O20 C29 . 1.233(13) ?
N1 C28 . 1.472(13) ?
N1 H1A . 0.97(6) ?
N1 H1B . 0.906(15) ?
N1 H1C . 0.904(15) ?
N2 C36 . 1.504(13) ?
N2 H2A . 0.911(15) ?
N2 H2B . 0.908(15) ?
N2 H2C . 0.912(15) ?
N3 C37 . 1.126(16) ?
C1 C6 . 1.351(16) ?
C1 C2 . 1.438(16) ?
C2 C3 . 1.365(16) ?
C3 C4 . 1.330(18) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.359(18) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.430(17) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8B . 1.518(7) ?
C7 C8A . 1.522(7) ?
C7 H7A . 0.959900 ?
C7 H7B . 0.960000 ?
C7 H7C . 0.960000 ?
C7 H7D . 0.960000 ?
C9 C10A . 1.510(3) ?
C9 C10B . 1.529(3) ?
C9 H9A . 0.960000 ?
C9 H9B . 0.960000 ?
C9 H9C . 0.960000 ?
C9 H9D . 0.960000 ?
C11 C16 . 1.386(12) ?
C11 C12 . 1.388(12) ?
C12 C13 . 1.410(12) ?
C13 C14 . 1.397(13) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.390(14) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.390(13) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 C18 . 1.505(13) ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C19 C20 . 1.494(14) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C21 C22 . 1.450(15) ?
C22 C27 . 1.401(14) ?
C22 C23 . 1.401(15) ?
C23 C24 . 1.372(14) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.371(15) ?
C24 H24 . 0.950000 ?
C25 C26 . 1.404(15) ?
C25 C28 . 1.518(13) ?
C26 C27 . 1.358(14) ?
C26 H26 . 0.950000 ?
C27 H27 . 0.950000 ?
C28 H28A . 0.990000 ?
C28 H28B . 0.990000 ?
C29 C30 . 1.518(14) ?
C30 C31 . 1.357(14) ?
C30 C35 . 1.407(14) ?
C31 C32 . 1.405(13) ?
C31 H31 . 0.950000 ?
C32 C33 . 1.397(15) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.393(15) ?
C33 C36 . 1.505(13) ?
C34 C35 . 1.413(13) ?
C34 H34 . 0.950000 ?
C35 H35 . 0.950000 ?
C36 H36A . 0.990000 ?
C36 H36B . 0.990000 ?
C37 C38 . 1.453(17) ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O5 2_675 0.97(6) 2.30(6) 3.094(11) 138.(7) ?
N1 H1A O9 2_675 0.97(6) 2.07(6) 2.899(11) 142.(7) ?
N1 H1B O14 2_665 0.906(15) 1.87(5) 2.699(10) 151.(8) ?
N1 H1C O8A^a 2_675 0.904(15) 2.16(5) 2.945(14) 145.(7) ?
N1 H1C O8B^b 2_675 0.904(15) 1.81(4) 2.641(17) 151.(7) ?
N1 H1C O10 2_675 0.904(15) 2.42(8) 2.952(12) 118.(7) ?
N2 H2A O14 2_664 0.911(15) 1.94(4) 2.756(11) 148.(7) ?
N2 H2A O16 2_664 0.911(15) 2.46(5) 3.179(10) 136.(5) ?
N2 H2B O8A^a 2_674 0.908(15) 2.25(5) 2.957(17) 135.(5) ?
N2 H2B O7B^b 2_674 0.908(15) 2.27(6) 2.981(16) 134.(7) ?
N2 H2B O8B^b 2_674 0.908(15) 2.53(5) 3.213(19) 133.(5) ?
N2 H2C O12 2_664 0.912(15) 2.56(7) 3.157(12) 124.(6) ?
N2 H2C O15 2_664 0.912(15) 2.27(5) 2.997(10) 137.(6) ?
C7 H7D^b O20 . 0.960000 2.590000 3.088(14) 112.700000 ?
C17 H17B O17 . 0.990000 2.470000 2.972(12) 110.900000 ?
C28 H28B O6B^b 4 0.990000 2.400000 3.172(17) 134.700000 ?
C38 H38A O6A^a . 0.980000 2.360000 3.287(17) 157.400000 ?
