#------------------------------------------------------------------------------
#$Date: 2022-04-03 21:54:42 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274228 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519372.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_4519372
loop_
_publ_author_name
'Zhao, Hongxia'
'Qi, Chao'
'Yan, Xuewu'
'Ji, Jinyan'
'Chai, Zhifang'
'Wang, Shuao'
'Zheng, Tao'
_publ_section_title
;
 A Multifunctional Porous Uranyl Phosphonate Framework for Cyclic
 Utilization: Salvages, Uranyl Leaking Prevention, and Fluorescent
 Sensing.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              14380
_journal_page_last               14387
_journal_paper_doi               10.1021/acsami.2c01671
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C54 H45 N4 O15 P4 U'
_chemical_formula_weight         1351.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.087(4)
_cell_length_b                   38.087(4)
_cell_length_c                   16.6075(18)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.29
_cell_volume                     24091(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            267695
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.326
_diffrn_reflns_theta_max         23.326
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             10704
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8709
_refine_ls_number_restraints     1191
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²+222.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7426
_reflns_number_total             8709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am2c01671_si_001.cif
_cod_data_source_block           TppaU44bpy
_cod_original_cell_volume        24091(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4519372
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.82419(2) 0.44681(2) 0.96005(2) 0.01945(9) Uani 1 1 d . U . . .
P1 P 0.78692(4) 0.40741(4) 0.13971(9) 0.0237(3) Uani 1 1 d . U . . .
P2 P 0.90656(4) 0.45516(4) 0.84463(9) 0.0234(3) Uani 1 1 d . U . . .
P3 P 1.11097(4) 0.37601(4) 0.29782(12) 0.0372(4) Uani 1 1 d . U . . .
P4 P 0.98065(10) 0.67217(6) 0.3311(2) 0.0938(10) Uani 1 1 d . U . . .
O1 O 0.75494(10) 0.42891(12) 0.1636(3) 0.0368(10) Uani 1 1 d . U . . .
O2 O 0.78488(12) 0.36890(12) 0.1662(3) 0.0445(12) Uani 1 1 d . U . . .
O1W O 0.7808(5) 0.4848(6) 1.0301(13) 0.351(10) Uani 1 1 d . U . . .
O3 O 0.79373(10) 0.41099(10) 0.0506(2) 0.0268(9) Uani 1 1 d . U . . .
O4 O 0.86787(10) 0.44992(10) 0.8611(2) 0.0277(9) Uani 1 1 d . U . . .
O5 O 0.92932(10) 0.42394(11) 0.8776(2) 0.0320(10) Uani 1 1 d . U . . .
O6 O 0.92227(10) 0.48841(10) 0.8776(2) 0.0311(9) Uani 1 1 d . U . . .
O7 O 1.10814(15) 0.35736(18) 0.2168(4) 0.0820(19) Uani 1 1 d . U . . .
O8 O 1.14136(10) 0.40090(12) 0.2982(3) 0.0427(12) Uani 1 1 d . U . . .
O9 O 1.11323(12) 0.34909(13) 0.3665(4) 0.0647(16) Uani 1 1 d . U . . .
O10 O 0.9911(3) 0.6881(2) 0.4046(7) 0.179(4) Uani 1 1 d . U . . .
O11 O 0.9449(3) 0.6908(2) 0.3096(9) 0.197(5) Uani 1 1 d . U . . .
O12 O 0.9993(4) 0.6771(3) 0.2611(9) 0.237(6) Uani 1 1 d . U . . .
O13 O 0.85498(11) 0.45973(10) 1.0335(2) 0.0310(10) Uani 1 1 d . U . . .
O14 O 0.79282(11) 0.43491(12) 0.8859(3) 0.0380(11) Uani 1 1 d . U . . .
N1 N 0.6535(2) 0.2669(2) 0.3676(5) 0.076(2) Uani 1 1 d . U . . .
N2 N 0.8350(2) 0.2949(2) 0.3160(5) 0.074(2) Uani 1 1 d . U . . .
N3 N 1.12492(18) 0.3799(2) 0.5156(4) 0.0649(18) Uani 1 1 d . U . . .
H3 H 1.116945 0.369283 0.473669 0.078 Uiso 1 1 calc R U . . .
N4 N 1.1980(2) 0.46703(19) 0.8468(5) 0.0717(19) Uani 1 1 d . U . . .
C1 C 0.82369(14) 0.42361(16) 0.1961(3) 0.0251(12) Uani 1 1 d . U . . .
C2 C 0.82228(17) 0.45549(17) 0.2328(5) 0.0426(17) Uani 1 1 d . U . . .
H2 H 0.802085 0.469066 0.228317 0.051 Uiso 1 1 calc R U . . .
C3 C 0.85039(17) 0.46796(17) 0.2766(4) 0.0429(17) Uani 1 1 d . U . . .
H3A H 0.848633 0.489903 0.300862 0.051 Uiso 1 1 calc R U . . .
C4 C 0.88061(14) 0.44932(15) 0.2857(3) 0.0238(12) Uani 1 1 d . U . . .
C5 C 0.88184(18) 0.41710(19) 0.2477(5) 0.0490(19) Uani 1 1 d . U . . .
H5 H 0.902004 0.403481 0.252443 0.059 Uiso 1 1 calc R U . . .
C6 C 0.85409(17) 0.40450(19) 0.2030(5) 0.0463(18) Uani 1 1 d . U . . .
H6 H 0.855973 0.382893 0.177258 0.056 Uiso 1 1 calc R U . . .
C7 C 0.91217(14) 0.45509(14) 0.7372(3) 0.0214(12) Uani 1 1 d . U . . .
C8 C 0.88974(15) 0.47443(15) 0.6888(3) 0.0253(13) Uani 1 1 d . U . . .
H8 H 0.870297 0.485405 0.711432 0.030 Uiso 1 1 calc R U . . .
C9 C 0.89594(14) 0.47758(15) 0.6072(3) 0.0245(12) Uani 1 1 d . U . . .
H9 H 0.880724 0.490954 0.575896 0.029 Uiso 1 1 calc R U . . .
C10 C 0.92431(14) 0.46126(14) 0.5708(3) 0.0221(12) Uani 1 1 d . U . . .
C11 C 0.94596(14) 0.44039(14) 0.6189(3) 0.0228(12) Uani 1 1 d . U . . .
H11 H 0.964550 0.428283 0.595501 0.027 Uiso 1 1 calc R U . . .
C12 C 0.94006(15) 0.43747(15) 0.7014(3) 0.0248(12) Uani 1 1 d . U . . .
H12 H 0.954870 0.423659 0.732644 0.030 Uiso 1 1 calc R U . . .
C13 C 1.07160(14) 0.40046(15) 0.3131(3) 0.0252(12) Uani 1 1 d . U . . .
C14 C 1.04071(15) 0.38322(15) 0.3358(4) 0.0281(13) Uani 1 1 d . U . . .
H14 H 1.040556 0.358873 0.340199 0.034 Uiso 1 1 calc R U . . .
C15 C 1.01057(15) 0.40186(15) 0.3518(4) 0.0269(13) Uani 1 1 d . U . . .
H15 H 0.990385 0.389856 0.367163 0.032 Uiso 1 1 calc R U . . .
C16 C 1.00963(14) 0.43811(14) 0.3455(3) 0.0212(11) Uani 1 1 d . U . . .
C17 C 1.04048(14) 0.45534(15) 0.3214(3) 0.0234(12) Uani 1 1 d . U . . .
H17 H 1.040461 0.479634 0.315851 0.028 Uiso 1 1 calc R U . . .
C18 C 1.07088(15) 0.43670(15) 0.3060(3) 0.0260(13) Uani 1 1 d . U . . .
H18 H 1.091092 0.448632 0.290531 0.031 Uiso 1 1 calc R U . . .
C19 C 0.96964(18) 0.62746(18) 0.3461(5) 0.0449(16) Uani 1 1 d . U . . .
C20 C 0.96461(19) 0.60486(18) 0.2813(4) 0.0457(17) Uani 1 1 d . U . . .
H20 H 0.967214 0.613401 0.229180 0.055 Uiso 1 1 calc R U . . .
C21 C 0.95586(17) 0.57016(17) 0.2926(4) 0.0359(15) Uani 1 1 d . U . . .
H21 H 0.952836 0.555696 0.248013 0.043 Uiso 1 1 calc R U . . .
C22 C 0.95140(14) 0.55617(15) 0.3702(3) 0.0251(12) Uani 1 1 d . U . . .
C23 C 0.95504(15) 0.57927(15) 0.4347(4) 0.0293(13) Uani 1 1 d . U . . .
H23 H 0.951300 0.571162 0.486856 0.035 Uiso 1 1 calc R U . . .
C24 C 0.96399(17) 0.61360(16) 0.4228(4) 0.0396(15) Uani 1 1 d . U . . .
H24 H 0.966395 0.628226 0.467326 0.047 Uiso 1 1 calc R U . . .
C25 C 0.91063(14) 0.46291(14) 0.3376(3) 0.0217(12) Uani 1 1 d . U . . .
C26 C 0.93266(14) 0.46768(15) 0.4820(3) 0.0213(11) Uani 1 1 d . U . . .
C27 C 0.97604(14) 0.45781(14) 0.3675(3) 0.0202(11) Uani 1 1 d . U . . .
C28 C 0.94549(14) 0.51667(15) 0.3815(3) 0.0228(12) Uani 1 1 d . U . . .
C29 C 0.90264(14) 0.45458(15) 0.4268(3) 0.0205(12) Uani 1 1 d . U . . .
H29A H 0.899807 0.429430 0.433429 0.025 Uiso 1 1 calc R U . . .
H29B H 0.880806 0.465805 0.442349 0.025 Uiso 1 1 calc R U . . .
C30 C 0.96679(14) 0.44976(15) 0.4560(3) 0.0221(12) Uani 1 1 d . U . . .
H30A H 0.964416 0.424578 0.462760 0.027 Uiso 1 1 calc R U . . .
H30B H 0.985797 0.457654 0.490358 0.027 Uiso 1 1 calc R U . . .
C31 C 0.97972(14) 0.49767(14) 0.3572(3) 0.0222(12) Uani 1 1 d . U . . .
H31A H 0.985194 0.502987 0.301446 0.027 Uiso 1 1 calc R U . . .
H31B H 0.998923 0.506106 0.390294 0.027 Uiso 1 1 calc R U . . .
C32 C 0.91527(14) 0.50285(14) 0.3281(3) 0.0225(12) Uani 1 1 d . U . . .
H32A H 0.893598 0.514582 0.342861 0.027 Uiso 1 1 calc R U . . .
H32B H 0.920216 0.508298 0.272174 0.027 Uiso 1 1 calc R U . . .
C33 C 0.94551(14) 0.44488(15) 0.3150(3) 0.0215(12) Uani 1 1 d . U . . .
H33A H 0.943015 0.419685 0.321299 0.026 Uiso 1 1 calc R U . . .
H33B H 0.950780 0.449601 0.258854 0.026 Uiso 1 1 calc R U . . .
C34 C 0.93696(14) 0.50763(14) 0.4696(3) 0.0216(12) Uani 1 1 d . U . . .
H34A H 0.915441 0.519405 0.485232 0.026 Uiso 1 1 calc R U . . .
H34B H 0.955685 0.516181 0.503969 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6662(3) 0.2973(3) 0.3402(6) 0.078(2) Uani 1 1 d . U . . .
H35 H 0.650314 0.315046 0.327832 0.094 Uiso 1 1 calc R U . . .
C36 C 0.7012(3) 0.3040(2) 0.3292(5) 0.067(2) Uani 1 1 d . U . . .
H36 H 0.708825 0.325866 0.311175 0.081 Uiso 1 1 calc R U . . .
C37 C 0.7248(2) 0.27776(19) 0.3453(4) 0.0506(16) Uani 1 1 d . U . . .
C38 C 0.7114(2) 0.2458(2) 0.3717(4) 0.0576(19) Uani 1 1 d . U . . .
H38 H 0.726854 0.227454 0.382145 0.069 Uiso 1 1 calc R U . . .
C39 C 0.6764(2) 0.2406(2) 0.3827(5) 0.067(2) Uani 1 1 d . U . . .
H39 H 0.668274 0.218993 0.400729 0.081 Uiso 1 1 calc R U . . .
C40 C 0.8214(2) 0.2634(2) 0.3338(5) 0.064(2) Uani 1 1 d . U . . .
H40 H 0.836784 0.244585 0.339685 0.076 Uiso 1 1 calc R U . . .
C41 C 0.7864(2) 0.2570(2) 0.3439(5) 0.0579(19) Uani 1 1 d . U . . .
H41 H 0.778666 0.234519 0.356841 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7625(2) 0.28386(19) 0.3349(4) 0.0519(17) Uani 1 1 d . U . . .
C43 C 0.7760(3) 0.3167(2) 0.3183(5) 0.067(2) Uani 1 1 d . U . . .
H43 H 0.761083 0.335862 0.313886 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8111(3) 0.3209(3) 0.3084(6) 0.080(3) Uani 1 1 d . U . . .
H44 H 0.819237 0.343207 0.295462 0.096 Uiso 1 1 calc R U . . .
C45 C 1.1198(2) 0.3652(2) 0.5870(6) 0.065(2) Uani 1 1 d . U . . .
H45 H 1.107504 0.344240 0.591807 0.078 Uiso 1 1 calc R U . . .
C46 C 1.1334(2) 0.3820(2) 0.6548(5) 0.0587(19) Uani 1 1 d . U . . .
H46 H 1.129579 0.372362 0.705477 0.070 Uiso 1 1 calc R U . . .
C47 C 1.1528(2) 0.4131(2) 0.6478(5) 0.0559(18) Uani 1 1 d . U . . .
C48 C 1.1563(2) 0.4270(2) 0.5690(5) 0.068(2) Uani 1 1 d . U . . .
H48 H 1.168621 0.447761 0.560740 0.082 Uiso 1 1 calc R U . . .
C49 C 1.1416(2) 0.4100(3) 0.5056(6) 0.072(2) Uani 1 1 d . U . . .
H49 H 1.143405 0.419614 0.454263 0.086 Uiso 1 1 calc R U . . .
C50 C 1.1654(3) 0.4536(3) 0.8494(6) 0.072(2) Uani 1 1 d . U . . .
H50 H 1.152347 0.456754 0.896080 0.086 Uiso 1 1 calc R U . . .
C51 C 1.1505(2) 0.4356(2) 0.7876(5) 0.062(2) Uani 1 1 d . U . . .
H51 H 1.128113 0.426216 0.793570 0.074 Uiso 1 1 calc R U . . .
C52 C 1.1681(2) 0.4311(2) 0.7170(5) 0.0572(18) Uani 1 1 d . U . . .
C53 C 1.2019(2) 0.4446(2) 0.7122(6) 0.061(2) Uani 1 1 d . U . . .
H53 H 1.215137 0.442549 0.665402 0.073 Uiso 1 1 calc R U . . .
C54 C 1.2148(3) 0.4609(2) 0.7781(6) 0.068(2) Uani 1 1 d . U . . .
H54 H 1.237946 0.468554 0.775134 0.081 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'
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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 U1 O14W 178.6(2) . . ?
O13 U1 O8 91.32(18) . 15_646 ?
O14W U1 O8 90.10(19) . 15_646 ?
O13 U1 O3 92.73(16) . 1_556 ?
O14W U1 O3 87.89(16) . 1_556 ?
O8 U1 O3 73.14(14) 15_646 1_556 ?
O13 U1 O4 89.94(16) . . ?
O14W U1 O4 90.26(17) . . ?
O8 U1 O4 73.36(14) 15_646 . ?
O3 U1 O4 146.45(14) 1_556 . ?
O13 U1 O1 89.87(17) . 2_645 ?
O14W U1 O1 88.80(18) . 2_645 ?
O8 U1 O1 149.30(15) 15_646 2_645 ?
O3 U1 O1 137.44(14) 1_556 2_645 ?
O4 U1 O1 75.96(14) . 2_645 ?
O13 U1 O1W 87.5(5) . . ?
O14W U1 O1W 91.5(5) . . ?
O8 U1 O1W 146.1(6) 15_646 . ?
O3 U1 O1W 73.0(6) 1_556 . ?
O4 U1 O1W 140.5(6) . . ?
O1 U1 O1W 64.6(6) 2_645 . ?
O3 P1 O1 110.2(2) . . ?
O3 P1 O2 112.1(3) . . ?
O1 P1 O2 113.6(3) . . ?
O3 P1 C1 110.3(2) . . ?
O1 P1 C1 107.7(3) . . ?
O2 P1 C1 102.6(3) . . ?
O6 P2 O4 115.7(2) . . ?
O6 P2 O5 106.9(2) . . ?
O4 P2 O5 112.0(2) . . ?
O6 P2 C7 108.4(2) . . ?
O4 P2 C7 107.2(2) . . ?
O5 P2 C7 106.3(2) . . ?
O8 P3 O7 110.7(3) . . ?
O8 P3 O9 112.1(3) . . ?
O7 P3 O9 110.4(4) . . ?
O8 P3 C13 108.6(3) . . ?
O7 P3 C13 108.0(3) . . ?
O9 P3 C13 106.8(3) . . ?
O12 P4 O10 121.7(8) . . ?
O12 P4 O11 101.0(10) . . ?
O10 P4 O11 104.1(8) . . ?
O12 P4 C19 111.9(5) . . ?
O10 P4 C19 110.8(5) . . ?
O11 P4 C19 105.1(5) . . ?
P1 O1 U1 144.5(3) . 3_564 ?
P1 O3 U1 140.3(2) . 1_554 ?
P2 O4 U1 145.7(2) . . ?
P3 O8 U1 164.5(3) . 10_677 ?
C35 N1 C39 118.1(9) . . ?
C40 N2 C44 114.5(9) . . ?
C49 N3 C45 123.3(9) . . ?
C49 N3 H3 118.4 . . ?
C45 N3 H3 118.4 . . ?
C54 N4 C50 113.9(9) . . ?
C2 C1 C6 118.0(6) . . ?
C2 C1 P1 120.7(5) . . ?
C6 C1 P1 121.3(5) . . ?
C1 C2 C3 120.9(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 116.2(6) . . ?
C3 C4 C25 121.4(5) . . ?
C5 C4 C25 122.4(5) . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.6(5) . . ?
C8 C7 P2 120.2(4) . . ?
C12 C7 P2 121.1(4) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 117.9(5) . . ?
C9 C10 C26 120.7(5) . . ?
C11 C10 C26 121.3(5) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 C12 C11 120.4(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 118.3(5) . . ?
C18 C13 P3 121.6(4) . . ?
C14 C13 P3 120.0(4) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.4(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.8(5) . . ?
C15 C16 C27 119.6(5) . . ?
C17 C16 C27 122.6(5) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 116.8(6) . . ?
C20 C19 P4 121.2(6) . . ?
C24 C19 P4 121.9(6) . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 117.0(5) . . ?
C23 C22 C28 122.7(5) . . ?
C21 C22 C28 120.2(5) . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 122.2(6) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C4 C25 C32 111.3(4) . . ?
C4 C25 C33 110.9(4) . . ?
C32 C25 C33 108.4(4) . . ?
C4 C25 C29 109.0(4) . . ?
C32 C25 C29 108.9(4) . . ?
C33 C25 C29 108.2(4) . . ?
C10 C26 C30 112.2(5) . . ?
C10 C26 C34 108.0(4) . . ?
C30 C26 C34 108.1(4) . . ?
C10 C26 C29 111.5(4) . . ?
C30 C26 C29 108.4(4) . . ?
C34 C26 C29 108.5(4) . . ?
C16 C27 C31 112.5(4) . . ?
C16 C27 C33 109.9(4) . . ?
C31 C27 C33 108.8(4) . . ?
C16 C27 C30 108.8(4) . . ?
C31 C27 C30 108.9(4) . . ?
C33 C27 C30 107.7(4) . . ?
C22 C28 C34 111.6(4) . . ?
C22 C28 C31 107.7(4) . . ?
C34 C28 C31 108.8(5) . . ?
C22 C28 C32 111.9(5) . . ?
C34 C28 C32 108.2(4) . . ?
C31 C28 C32 108.6(4) . . ?
C25 C29 C26 110.9(4) . . ?
C25 C29 H29A 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C26 C30 C27 112.0(4) . . ?
C26 C30 H30A 109.2 . . ?
C27 C30 H30A 109.2 . . ?
C26 C30 H30B 109.2 . . ?
C27 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C27 C31 C28 110.9(4) . . ?
C27 C31 H31A 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C25 C32 C28 111.3(4) . . ?
C25 C32 H32A 109.4 . . ?
C28 C32 H32A 109.4 . . ?
C25 C32 H32B 109.4 . . ?
C28 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C27 C33 C25 111.8(4) . . ?
C27 C33 H33A 109.3 . . ?
C25 C33 H33A 109.3 . . ?
C27 C33 H33B 109.3 . . ?
C25 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C28 C34 C26 111.8(4) . . ?
C28 C34 H34A 109.3 . . ?
C26 C34 H34A 109.3 . . ?
C28 C34 H34B 109.3 . . ?
C26 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
N1 C35 C36 124.1(9) . . ?
N1 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C37 C36 C35 118.3(9) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 117.5(9) . . ?
C36 C37 C42 120.2(8) . . ?
C38 C37 C42 122.3(7) . . ?
C39 C38 C37 121.9(8) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N1 C39 C38 120.0(9) . . ?
N1 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N2 C40 C41 124.4(9) . . ?
N2 C40 H40 117.8 . . ?
C41 C40 H40 117.8 . . ?
C40 C41 C42 119.9(8) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 116.7(9) . . ?
C41 C42 C37 121.1(7) . . ?
C43 C42 C37 122.2(8) . . ?
C44 C43 C42 120.0(9) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
N2 C44 C43 124.5(9) . . ?
N2 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
N3 C45 C46 118.4(9) . . ?
N3 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C45 C46 C47 121.1(8) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 116.2(8) . . ?
C46 C47 C52 122.9(8) . . ?
C48 C47 C52 120.9(8) . . ?
C49 C48 C47 120.0(9) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
N3 C49 C48 121.0(9) . . ?
N3 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
N4 C50 C51 123.7(9) . . ?
N4 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
C50 C51 C52 120.5(9) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 117.3(9) . . ?
C51 C52 C47 122.7(8) . . ?
C53 C52 C47 120.0(8) . . ?
C54 C53 C52 117.5(8) . . ?
C54 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
N4 C54 C53 126.9(9) . . ?
N4 C54 H54 116.5 . . ?
C53 C54 H54 116.5 . . ?
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 O13 1.762(4) . ?
U1 O14W 1.774(4) . ?
U1 O8 2.319(4) 15_646 ?
U1 O3 2.339(4) 1_556 ?
U1 O4 2.342(4) . ?
U1 O1 2.348(4) 2_645 ?
U1 O1W 2.486(13) . ?
P1 O3 1.508(4) . ?
P1 O1 1.520(4) . ?
P1 O2 1.533(4) . ?
P1 C1 1.794(6) . ?
P2 O6 1.504(4) . ?
P2 O4 1.512(4) . ?
P2 O5 1.570(4) . ?
P2 C7 1.797(6) . ?
P3 O8 1.496(5) . ?
P3 O7 1.526(6) . ?
P3 O9 1.536(5) . ?
P3 C13 1.783(6) . ?
P4 O12 1.374(12) . ?
P4 O10 1.420(10) . ?
P4 O11 1.575(11) . ?
P4 C19 1.771(7) . ?
N1 C35 1.334(12) . ?
N1 C39 1.353(11) . ?
N2 C40 1.343(11) . ?
N2 C44 1.352(12) . ?
N3 C49 1.322(11) . ?
N3 C45 1.326(11) . ?
N3 H3 0.8600 . ?
N4 C54 1.329(11) . ?
N4 C50 1.343(11) . ?
C1 C2 1.360(9) . ?
C1 C6 1.372(9) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(9) . ?
C4 C25 1.523(8) . ?
C5 C6 1.378(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.386(8) . ?
C7 C12 1.391(8) . ?
C8 C9 1.381(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(8) . ?
C10 C26 1.528(8) . ?
C11 C12 1.393(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.386(8) . ?
C13 C14 1.399(8) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(8) . ?
C16 C27 1.527(7) . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.392(10) . ?
C19 C24 1.396(10) . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(8) . ?
C22 C28 1.533(8) . ?
C23 C24 1.365(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.539(8) . ?
C25 C33 1.542(7) . ?
C25 C29 1.546(8) . ?
C26 C30 1.531(7) . ?
C26 C34 1.544(8) . ?
C26 C29 1.549(7) . ?
C27 C31 1.534(7) . ?
C27 C33 1.535(7) . ?
C27 C30 1.541(7) . ?
C28 C34 1.538(8) . ?
C28 C31 1.545(8) . ?
C28 C32 1.545(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.370(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(11) . ?
C37 C42 1.467(11) . ?
C38 C39 1.359(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.365(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.377(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.379(11) . ?
C43 C44 1.355(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.394(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.400(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.419(11) . ?
C47 C52 1.459(12) . ?
C48 C49 1.356(13) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.359(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.361(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(12) . ?
C53 C54 1.350(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
