#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:28:08 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287346 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247370.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_7247370
loop_
_publ_author_name
'Kusumoto, Sotaro'
'Atoini, Youssef'
'Koide, Yoshihiro'
'Hayami, Shinya'
'Kim, Yang'
'Harrowfield, Jack'
'Thuéry, Pierre'
_publ_section_title
;
 Ligand competition on uranyl ion: further examples of zwitterionic vs.
 anionic carboxylate coordination
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5748
_journal_page_last               5758
_journal_paper_doi               10.1039/D3CE00845B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H38 N2 O16 U2'
_chemical_formula_weight         1158.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6793(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7847(6)
_cell_length_b                   10.1109(3)
_cell_length_c                   35.7831(12)
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8794
_cell_measurement_theta_min      2.2768
_cell_volume                     7157.6(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            80597
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.98
_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    9.112
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_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    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.055
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         13583
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+84.2682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                11497
_reflns_number_total             13583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00845b1.cif
_cod_data_source_block           1
_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 7247370--7247373.cif.
;
_cod_database_code               7247370
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.00048(2) 0.48439(3) 0.67901(2) 0.01547(7) Uani d . . . 1.000000 . .
U U2 0.49984(2) 0.48972(3) 0.67755(2) 0.01473(7) Uani d . . . 1.000000 . .
U U3 0.25057(2) 1.06381(3) 0.57808(2) 0.02196(8) Uani d . . . 1.000000 . .
U U4 0.74757(2) -0.05967(3) 0.58541(2) 0.01964(8) Uani d . . . 1.000000 . .
O O1 -0.0664(3) 0.6004(5) 0.67883(16) 0.0230(12) Uani d . . . 1.000000 . .
O O2 0.0683(3) 0.3694(6) 0.67795(16) 0.0252(13) Uani d . . . 1.000000 . .
O O3 0.5677(3) 0.6041(5) 0.68142(16) 0.0210(12) Uani d . . . 1.000000 . .
O O4 0.4323(3) 0.3752(5) 0.67268(16) 0.0230(12) Uani d . . . 1.000000 . .
O O5 0.2074(3) 0.9942(7) 0.61576(18) 0.0373(16) Uani d . . . 1.000000 . .
O O6 0.2943(3) 1.1326(7) 0.5404(2) 0.0409(17) Uani d . . . 1.000000 . .
O O7 0.7082(3) 0.0100(6) 0.62543(17) 0.0283(14) Uani d . . . 1.000000 . .
O O8 0.7867(3) -0.1277(6) 0.54650(18) 0.0346(15) Uani d . . . 1.000000 . .
O O9 0.0830(3) 0.6668(6) 0.68804(16) 0.0269(13) Uani d . . . 1.000000 . .
O O10 0.0461(3) 0.5684(6) 0.73835(16) 0.0281(13) Uani d . . . 1.000000 . .
O O11 0.4167(3) 0.6725(5) 0.68679(16) 0.0232(13) Uani d . . . 1.000000 . .
O O12 0.4521(3) 0.5662(6) 0.73662(16) 0.0255(13) Uani d . . . 1.000000 . .
O O13 -0.0481(3) 0.3701(6) 0.73436(16) 0.0250(13) Uani d . . . 1.000000 . .
O O14 -0.0822(3) 0.3014(5) 0.67962(16) 0.0235(13) Uani d . . . 1.000000 . .
O O15 -0.4543(3) 0.3678(6) 0.73272(16) 0.0245(13) Uani d . . . 1.000000 . .
O O16 -0.4194(3) 0.3059(5) 0.67787(16) 0.0224(12) Uani d . . . 1.000000 . .
O O17 -0.0328(3) 0.4035(5) 0.61726(15) 0.0224(12) Uani d . . . 1.000000 . .
O O18 0.0407(3) 0.5651(6) 0.61757(16) 0.0264(13) Uani d . . . 1.000000 . .
O O19 0.2227(3) 0.8674(6) 0.54146(19) 0.0359(16) Uani d . . . 1.000000 . .
O O20 0.1487(3) 1.0289(6) 0.53961(19) 0.0384(16) Uani d . . . 1.000000 . .
O O21 0.5401(3) 0.4351(6) 0.61400(15) 0.0240(12) Uani d . . . 1.000000 . .
O O22 0.4671(3) 0.5956(5) 0.61902(15) 0.0219(12) Uani d . . . 1.000000 . .
O O23 0.6444(3) -0.0209(6) 0.54885(19) 0.0353(15) Uani d . . . 1.000000 . .
O O24 0.7195(3) 0.1390(6) 0.54923(18) 0.0347(15) Uani d . . . 1.000000 . .
O O25 0.1742(4) 1.2580(7) 0.5800(2) 0.050(2) Uani d . . . 1.000000 . .
O O26 0.2665(4) 1.2715(7) 0.6134(2) 0.051(2) Uani d U . . 1.000000 . .
O O27 0.3570(3) 1.0713(6) 0.6163(2) 0.0369(16) Uani d . . . 1.000000 . .
O O28 0.3370(3) 0.8893(6) 0.58483(17) 0.0296(14) Uani d . . . 1.000000 . .
O O29 0.8366(3) 0.1116(6) 0.59037(17) 0.0278(13) Uani d . . . 1.000000 . .
O O30 0.8574(3) -0.0734(6) 0.6204(2) 0.0380(17) Uani d . . . 1.000000 . .
O O31 0.7659(3) -0.2716(5) 0.61800(18) 0.0291(14) Uani d . . . 1.000000 . .
O O32 0.6691(3) -0.2527(6) 0.5885(2) 0.0360(16) Uani d . . . 1.000000 . .
N N1 0.2453(3) 1.5460(6) 0.6306(2) 0.0238(15) Uani d . . . 1.000000 . .
N N2 0.4946(3) 0.9894(6) 0.6328(2) 0.0215(15) Uani d . . . 1.000000 . .
N N3 0.9986(3) -0.0036(6) 0.63141(19) 0.0185(14) Uani d . . . 1.000000 . .
N N4 0.7476(3) -0.5483(6) 0.63158(18) 0.0185(14) Uani d . . . 1.000000 . .
C C1 0.1859(4) 0.8002(8) 0.7339(2) 0.0233(18) Uani d . . . 1.000000 . .
C C2 0.2486(4) 0.7492(8) 0.7443(2) 0.0245(19) Uani d . . . 1.000000 . .
H H2 0.249115 0.675774 0.760867 0.029000 Uiso calc U . R 1.000000 . .
C C3 0.3101(4) 0.7971(8) 0.7325(2) 0.0239(18) Uani d . . . 1.000000 . .
C C4 0.3084(4) 0.9051(8) 0.7082(2) 0.0251(18) Uani d . . . 1.000000 . .
H H4 0.349561 0.941007 0.699306 0.030000 Uiso calc U . R 1.000000 . .
C C5 0.2474(4) 0.9608(8) 0.6968(2) 0.0255(18) Uani d . . . 1.000000 . .
H H5 0.246937 1.033855 0.680125 0.031000 Uiso calc U . R 1.000000 . .
C C6 0.1866(4) 0.9091(8) 0.7099(2) 0.0244(18) Uani d . . . 1.000000 . .
H H6 0.145091 0.948803 0.702461 0.029000 Uiso calc U . R 1.000000 . .
C C7 0.1220(4) 0.7489(10) 0.7487(3) 0.033(2) Uani d . . . 1.000000 . .
H H7A 0.092816 0.825211 0.754888 0.039000 Uiso calc U . R 1.000000 . .
H H7B 0.132175 0.701751 0.772352 0.039000 Uiso calc U . R 1.000000 . .
C C8 0.0817(4) 0.6560(8) 0.7234(2) 0.0209(17) Uani d . . . 1.000000 . .
C C9 0.3762(4) 0.7448(9) 0.7469(3) 0.031(2) Uani d . . . 1.000000 . .
H H9A 0.367229 0.695708 0.770291 0.037000 Uiso calc U . R 1.000000 . .
H H9B 0.404917 0.821487 0.753681 0.037000 Uiso calc U . R 1.000000 . .
C C10 0.4165(4) 0.6561(8) 0.7219(2) 0.0223(18) Uani d . . . 1.000000 . .
C C11 -0.1903(4) 0.2282(7) 0.7480(2) 0.0183(16) Uani d . . . 1.000000 . .
C C12 -0.2510(4) 0.1904(7) 0.7327(2) 0.0158(15) Uani d . . . 1.000000 . .
H H12 -0.250783 0.135119 0.711186 0.019000 Uiso calc U . R 1.000000 . .
C C13 -0.3130(4) 0.2291(7) 0.7470(2) 0.0166(16) Uani d U . . 1.000000 . .
C C14 -0.3123(4) 0.3098(8) 0.7785(2) 0.0219(17) Uani d . . . 1.000000 . .
H H14 -0.353960 0.336194 0.789185 0.026000 Uiso calc U . R 1.000000 . .
C C15 -0.2522(4) 0.3525(7) 0.7947(2) 0.0222(17) Uani d . . . 1.000000 . .
H H15 -0.252674 0.409309 0.815815 0.027000 Uiso calc U . R 1.000000 . .
C C16 -0.1904(4) 0.3114(8) 0.7796(2) 0.0222(17) Uani d . . . 1.000000 . .
H H16 -0.148916 0.339524 0.790604 0.027000 Uiso calc U . R 1.000000 . .
C C17 -0.1238(4) 0.1804(8) 0.7324(2) 0.0233(18) Uani d . . . 1.000000 . .
H H17A -0.133039 0.111304 0.713369 0.028000 Uiso calc U . R 1.000000 . .
H H17B -0.096888 0.139237 0.752783 0.028000 Uiso calc U . R 1.000000 . .
C C18 -0.0822(4) 0.2893(8) 0.7147(2) 0.0211(17) Uani d . . . 1.000000 . .
C C19 -0.3781(4) 0.1793(8) 0.7302(3) 0.0244(18) Uani d . . . 1.000000 . .
H H19A -0.404963 0.135491 0.749766 0.029000 Uiso calc U . R 1.000000 . .
H H19B -0.367947 0.112623 0.710741 0.029000 Uiso calc U . R 1.000000 . .
C C20 -0.4195(4) 0.2911(8) 0.7127(2) 0.0210(17) Uani d . . . 1.000000 . .
C C21A 0.0614(5) 0.5138(10) 0.5351(3) 0.041(3) Uani d U P G 0.622(8) A 1
C C22A 0.0684(5) 0.6489(9) 0.5291(3) 0.033(2) Uani d U P G 0.622(8) A 1
H H22 0.037011 0.708793 0.539453 0.040000 Uiso d U P R 0.622(8) A 1
C C23A 0.1217(5) 0.6962(8) 0.5079(3) 0.033(2) Uani d U P G 0.622(8) A 1
C C24A 0.1679(5) 0.6084(10) 0.4927(3) 0.043(3) Uani d U P G 0.622(8) A 1
H H24A 0.204125 0.640582 0.478287 0.052000 Uiso d U P R 0.622(8) A 1
C C25A 0.1608(5) 0.4733(10) 0.4987(3) 0.050(3) Uani d U P G 0.622(8) A 1
H H25A 0.192242 0.413413 0.488318 0.060000 Uiso d U P R 0.622(8) A 1
C C26A 0.1076(6) 0.4260(8) 0.5199(3) 0.051(3) Uani d U P G 0.622(8) A 1
H H26A 0.102749 0.333932 0.523914 0.061000 Uiso d U P R 0.622(8) A 1
C C21B 0.0124(7) 0.6024(13) 0.5400(4) 0.030(3) Uani d U P G 0.378(8) A 2
C C22B 0.0700(5) 0.6651(15) 0.5270(5) 0.033(3) Uani d U P G 0.378(8) A 2
H H22B 0.113527 0.626882 0.531607 0.039000 Uiso d U P R 0.378(8) A 2
C C23B 0.0644(6) 0.7833(15) 0.5074(5) 0.031(3) Uani d U P DG 0.378(8) A 2
C C24B 0.0012(7) 0.8389(13) 0.5008(4) 0.032(4) Uani d U P G 0.378(8) A 2
H H24B -0.002669 0.920247 0.487278 0.038000 Uiso d U P R 0.378(8) A 2
C C25B -0.0565(5) 0.7762(15) 0.5138(4) 0.035(4) Uani d U P G 0.378(8) A 2
H H25B -0.099994 0.814411 0.509185 0.042000 Uiso d U P R 0.378(8) A 2
C C26B -0.0509(6) 0.6580(15) 0.5334(4) 0.033(4) Uani d U P G 0.378(8) A 2
H H26B -0.090552 0.614805 0.542306 0.040000 Uiso d U P R 0.378(8) A 2
C C27 0.0095(8) 0.4635(16) 0.5579(3) 0.079(5) Uani d . . . 1.000000 . .
H H27A 0.007708 0.367781 0.552391 0.095000 Uiso d U P R 0.622(8) A 1
H H27B -0.033573 0.501066 0.548607 0.095000 Uiso d U P R 0.622(8) A 1
H H27C 0.048833 0.413281 0.551548 0.095000 Uiso d U P R 0.378(8) A 2
H H27D -0.029497 0.416881 0.548879 0.095000 Uiso d U P R 0.378(8) A 2
C C28 0.0066(4) 0.4794(9) 0.6001(3) 0.0281(19) Uani d . . . 1.000000 . .
C C29 0.1300(5) 0.8469(10) 0.4976(3) 0.045(3) Uani d . . D 1.000000 . .
H H29A 0.152955 0.856030 0.473361 0.053000 Uiso d U P R 0.622(8) A 1
H H29B 0.084499 0.886396 0.495149 0.053000 Uiso d U P R 0.622(8) A 1
H H29C 0.121388 0.907883 0.477606 0.053000 Uiso d U P R 0.378(8) A 2
H H29D 0.158658 0.778563 0.488116 0.053000 Uiso d U P R 0.378(8) A 2
C C30 0.1688(5) 0.9167(10) 0.5279(3) 0.034(2) Uani d . . . 1.000000 . .
C C31 0.5643(4) 0.4989(7) 0.5359(2) 0.066(4) Uani d . . G 1.000000 . .
C C32 0.5684(3) 0.3626(7) 0.53156(19) 0.041(3) Uani d . . G 1.000000 . .
H H32 0.535660 0.306888 0.542747 0.049000 Uiso calc U . R 1.000000 . .
C C33 0.6203(4) 0.3076(6) 0.5108(2) 0.065(4) Uani d . . G 1.000000 . .
C C34 0.6682(4) 0.3891(9) 0.4945(2) 0.084(5) Uani d . . G 1.000000 . .
H H34 0.703711 0.351547 0.480306 0.100000 Uiso calc U . R 1.000000 . .
C C35 0.6642(4) 0.5255(8) 0.4988(3) 0.091(6) Uani d . . G 1.000000 . .
H H35 0.696903 0.581116 0.487640 0.109000 Uiso calc U . R 1.000000 . .
C C36 0.6122(5) 0.5804(6) 0.5195(2) 0.080(5) Uani d . . G 1.000000 . .
H H36 0.609473 0.673573 0.522526 0.096000 Uiso calc U . R 1.000000 . .
C C37 0.5068(6) 0.5575(14) 0.5573(3) 0.062(4) Uani d . . . 1.000000 . .
H H37A 0.463988 0.526227 0.545680 0.075000 Uiso calc U . R 1.000000 . .
H H37B 0.508272 0.654766 0.554162 0.075000 Uiso calc U . R 1.000000 . .
C C38 0.5043(4) 0.5273(9) 0.5992(2) 0.0254(18) Uani d . . . 1.000000 . .
C C39 0.6245(6) 0.1599(10) 0.5056(3) 0.044(3) Uani d . . . 1.000000 . .
H H39A 0.645811 0.141227 0.481237 0.053000 Uiso calc U . R 1.000000 . .
H H39B 0.578174 0.123122 0.504706 0.053000 Uiso calc U . R 1.000000 . .
C C40 0.6646(5) 0.0899(9) 0.5362(3) 0.033(2) Uani d . . . 1.000000 . .
C C41 0.2151(5) 1.3202(10) 0.6008(3) 0.043(3) Uani d . . . 1.000000 . .
C C42 0.1977(5) 1.4698(9) 0.6058(3) 0.042(3) Uani d . . . 1.000000 . .
H H42A 0.196745 1.512082 0.580873 0.051000 Uiso calc U . R 1.000000 . .
H H42B 0.151681 1.476664 0.616209 0.051000 Uiso calc U . R 1.000000 . .
C C43 0.2468(6) 1.4891(9) 0.6689(3) 0.042(3) Uani d . . . 1.000000 . .
H H43A 0.267952 1.401556 0.668291 0.063000 Uiso calc U . R 1.000000 . .
H H43B 0.200491 1.481043 0.678078 0.063000 Uiso calc U . R 1.000000 . .
H H43C 0.272856 1.547302 0.685552 0.063000 Uiso calc U . R 1.000000 . .
C C44 0.3150(4) 1.5525(10) 0.6155(3) 0.037(2) Uani d . . . 1.000000 . .
H H44A 0.335341 1.464156 0.616183 0.055000 Uiso calc U . R 1.000000 . .
H H44B 0.342316 1.613263 0.630727 0.055000 Uiso calc U . R 1.000000 . .
H H44C 0.313162 1.584295 0.589629 0.055000 Uiso calc U . R 1.000000 . .
C C45 0.2178(4) 1.6857(8) 0.6319(3) 0.032(2) Uani d . . . 1.000000 . .
H H45A 0.246365 1.739727 0.648425 0.048000 Uiso calc U . R 1.000000 . .
H H45B 0.171548 1.684292 0.641314 0.048000 Uiso calc U . R 1.000000 . .
H H45C 0.217789 1.723640 0.606646 0.048000 Uiso calc U . R 1.000000 . .
C C46 0.3752(4) 0.9594(8) 0.6053(3) 0.0261(18) Uani d . . . 1.000000 . .
C C47 0.4434(4) 0.8991(8) 0.6143(3) 0.033(2) Uani d . . . 1.000000 . .
H H47A 0.436370 0.822071 0.630930 0.040000 Uiso calc U . R 1.000000 . .
H H47B 0.462929 0.865464 0.590830 0.040000 Uiso calc U . R 1.000000 . .
C C48 0.5584(4) 0.9087(9) 0.6369(3) 0.040(2) Uani d . . . 1.000000 . .
H H48A 0.573850 0.881290 0.612190 0.059000 Uiso calc U . R 1.000000 . .
H H48B 0.549239 0.830147 0.652106 0.059000 Uiso calc U . R 1.000000 . .
H H48C 0.593473 0.962182 0.649197 0.059000 Uiso calc U . R 1.000000 . .
C C49 0.4715(4) 1.0274(9) 0.6709(3) 0.032(2) Uani d . . . 1.000000 . .
H H49A 0.462690 0.947365 0.685489 0.048000 Uiso calc U . R 1.000000 . .
H H49B 0.430011 1.079838 0.668763 0.048000 Uiso calc U . R 1.000000 . .
H H49C 0.506765 1.079817 0.683390 0.048000 Uiso calc U . R 1.000000 . .
C C50 0.5095(5) 1.1094(9) 0.6103(3) 0.036(2) Uani d . . . 1.000000 . .
H H50A 0.547438 1.157411 0.621752 0.055000 Uiso calc U . R 1.000000 . .
H H50B 0.469569 1.166660 0.609412 0.055000 Uiso calc U . R 1.000000 . .
H H50C 0.521393 1.083133 0.584808 0.055000 Uiso calc U . R 1.000000 . .
C C51 0.8761(4) 0.0362(8) 0.6086(2) 0.0235(18) Uani d . . . 1.000000 . .
C C52 0.9478(4) 0.0871(8) 0.6138(3) 0.0268(19) Uani d . . . 1.000000 . .
H H52A 0.964800 0.113003 0.588935 0.032000 Uiso calc U . R 1.000000 . .
H H52B 0.945745 0.168411 0.629142 0.032000 Uiso calc U . R 1.000000 . .
C C53 0.9809(5) -0.0432(10) 0.6694(3) 0.038(2) Uani d . . . 1.000000 . .
H H53A 0.979342 0.035174 0.685501 0.056000 Uiso calc U . R 1.000000 . .
H H53B 1.014883 -0.105093 0.679161 0.056000 Uiso calc U . R 1.000000 . .
H H53C 0.936460 -0.086236 0.669059 0.056000 Uiso calc U . R 1.000000 . .
C C54 1.0081(6) -0.1259(11) 0.6083(4) 0.060(3) Uani d . . . 1.000000 . .
H H54A 0.966651 -0.179038 0.608706 0.090000 Uiso calc U . R 1.000000 . .
H H54B 1.045751 -0.177799 0.618580 0.090000 Uiso calc U . R 1.000000 . .
H H54C 1.017972 -0.100740 0.582479 0.090000 Uiso calc U . R 1.000000 . .
C C55 1.0638(5) 0.0703(12) 0.6330(3) 0.049(3) Uani d . . . 1.000000 . .
H H55A 1.075910 0.098533 0.607715 0.073000 Uiso calc U . R 1.000000 . .
H H55B 1.099334 0.012735 0.643149 0.073000 Uiso calc U . R 1.000000 . .
H H55C 1.058905 0.148094 0.649024 0.073000 Uiso calc U . R 1.000000 . .
C C56 0.7126(4) -0.3204(8) 0.6063(3) 0.029(2) Uani d . . . 1.000000 . .
C C57 0.6970(4) -0.4677(8) 0.6103(3) 0.030(2) Uani d . . . 1.000000 . .
H H57A 0.652766 -0.476695 0.622695 0.036000 Uiso calc U . R 1.000000 . .
H H57B 0.692112 -0.505945 0.584928 0.036000 Uiso calc U . R 1.000000 . .
C C58 0.7222(5) -0.6889(8) 0.6312(3) 0.030(2) Uani d . . . 1.000000 . .
H H58A 0.676960 -0.691975 0.642112 0.045000 Uiso calc U . R 1.000000 . .
H H58B 0.752984 -0.744759 0.645939 0.045000 Uiso calc U . R 1.000000 . .
H H58C 0.719987 -0.721222 0.605434 0.045000 Uiso calc U . R 1.000000 . .
C C59 0.7530(6) -0.5020(8) 0.6713(3) 0.040(3) Uani d . . . 1.000000 . .
H H59A 0.773887 -0.414146 0.672039 0.060000 Uiso calc U . R 1.000000 . .
H H59B 0.780949 -0.564219 0.685752 0.060000 Uiso calc U . R 1.000000 . .
H H59C 0.707809 -0.497530 0.682114 0.060000 Uiso calc U . R 1.000000 . .
C C60 0.8157(4) -0.5468(9) 0.6141(3) 0.032(2) Uani d . . . 1.000000 . .
H H60A 0.811901 -0.578545 0.588263 0.048000 Uiso calc U . R 1.000000 . .
H H60B 0.846388 -0.604503 0.628273 0.048000 Uiso calc U . R 1.000000 . .
H H60C 0.833457 -0.456315 0.614197 0.048000 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
O1 U1 O2 . . 178.4(3) ?
O1 U1 O17 . . 91.4(2) ?
O2 U1 O17 . . 87.5(2) ?
O1 U1 O10 . . 92.3(2) ?
O2 U1 O10 . . 88.6(2) ?
O17 U1 O10 . . 173.87(17) ?
O1 U1 O14 . . 90.1(2) ?
O2 U1 O14 . . 90.6(2) ?
O17 U1 O14 . . 65.51(18) ?
O10 U1 O14 . . 119.29(19) ?
O1 U1 O9 . . 89.9(2) ?
O2 U1 O9 . . 89.6(2) ?
O17 U1 O9 . . 122.48(18) ?
O10 U1 O9 . . 52.73(19) ?
O14 U1 O9 . . 172.01(19) ?
O1 U1 O18 . . 91.5(2) ?
O2 U1 O18 . . 86.9(2) ?
O17 U1 O18 . . 52.73(18) ?
O10 U1 O18 . . 122.32(18) ?
O14 U1 O18 . . 118.23(18) ?
O9 U1 O18 . . 69.75(19) ?
O1 U1 O13 . . 90.9(2) ?
O2 U1 O13 . . 90.7(2) ?
O17 U1 O13 . . 117.49(18) ?
O10 U1 O13 . . 67.27(19) ?
O14 U1 O13 . . 52.03(18) ?
O9 U1 O13 . . 119.98(19) ?
O18 U1 O13 . . 169.99(19) ?
O4 U2 O3 . . 178.8(3) ?
O4 U2 O22 . . 90.6(2) ?
O3 U2 O22 . . 88.5(2) ?
O4 U2 O12 . . 89.6(2) ?
O3 U2 O12 . . 91.5(2) ?
O22 U2 O12 . . 120.16(18) ?
O4 U2 O16 . 1_655 89.8(2) ?
O3 U2 O16 . 1_655 90.1(2) ?
O22 U2 O16 . 1_655 120.30(18) ?
O12 U2 O16 . 1_655 119.53(19) ?
O4 U2 O21 . . 90.8(2) ?
O3 U2 O21 . . 88.0(2) ?
O22 U2 O21 . . 52.70(18) ?
O12 U2 O21 . . 172.86(18) ?
O16 U2 O21 1_655 . 67.60(18) ?
O4 U2 O15 . 1_655 91.2(2) ?
O3 U2 O15 . 1_655 89.6(2) ?
O22 U2 O15 . 1_655 172.43(17) ?
O12 U2 O15 . 1_655 67.20(18) ?
O16 U2 O15 1_655 1_655 52.37(18) ?
O21 U2 O15 . 1_655 119.92(18) ?
O4 U2 O11 . . 90.0(2) ?
O3 U2 O11 . . 90.4(2) ?
O22 U2 O11 . . 67.64(18) ?
O12 U2 O11 . . 52.52(19) ?
O16 U2 O11 1_655 . 172.05(19) ?
O21 U2 O11 . . 120.35(19) ?
O15 U2 O11 1_655 . 119.70(18) ?
O5 U3 O6 . . 179.6(3) ?
O5 U3 O19 . . 88.7(3) ?
O6 U3 O19 . . 91.2(3) ?
O5 U3 O20 . . 88.2(3) ?
O6 U3 O20 . . 92.0(3) ?
O19 U3 O20 . . 53.3(2) ?
O5 U3 O28 . . 88.9(3) ?
O6 U3 O28 . . 90.6(3) ?
O19 U3 O28 . . 67.8(2) ?
O20 U3 O28 . . 121.1(2) ?
O5 U3 O26 . . 90.5(3) ?
O6 U3 O26 . . 89.7(3) ?
O19 U3 O26 . . 173.8(2) ?
O20 U3 O26 . . 120.6(2) ?
O28 U3 O26 . . 118.3(2) ?
O5 U3 O25 . . 89.6(3) ?
O6 U3 O25 . . 90.8(3) ?
O19 U3 O25 . . 121.7(2) ?
O20 U3 O25 . . 68.5(2) ?
O28 U3 O25 . . 170.3(2) ?
O26 U3 O25 . . 52.1(2) ?
O5 U3 O27 . . 90.4(3) ?
O6 U3 O27 . . 89.3(3) ?
O19 U3 O27 . . 120.2(2) ?
O20 U3 O27 . . 173.3(2) ?
O28 U3 O27 . . 52.34(19) ?
O26 U3 O27 . . 66.0(2) ?
O25 U3 O27 . . 118.1(2) ?
O8 U4 O7 . . 179.5(3) ?
O8 U4 O23 . . 90.7(3) ?
O7 U4 O23 . . 89.8(2) ?
O8 U4 O24 . . 90.1(3) ?
O7 U4 O24 . . 90.1(2) ?
O23 U4 O24 . . 53.3(2) ?
O8 U4 O31 . . 88.3(3) ?
O7 U4 O31 . . 91.5(2) ?
O23 U4 O31 . . 120.7(2) ?
O24 U4 O31 . . 173.8(2) ?
O8 U4 O29 . . 90.6(3) ?
O7 U4 O29 . . 89.0(2) ?
O23 U4 O29 . . 121.0(2) ?
O24 U4 O29 . . 67.7(2) ?
O31 U4 O29 . . 118.29(19) ?
O8 U4 O32 . . 90.5(3) ?
O7 U4 O32 . . 89.7(2) ?
O23 U4 O32 . . 68.5(2) ?
O24 U4 O32 . . 121.8(2) ?
O31 U4 O32 . . 52.2(2) ?
O29 U4 O32 . . 170.4(2) ?
O8 U4 O30 . . 89.2(3) ?
O7 U4 O30 . . 90.3(3) ?
O23 U4 O30 . . 173.4(2) ?
O24 U4 O30 . . 120.0(2) ?
O31 U4 O30 . . 65.95(19) ?
O29 U4 O30 . . 52.34(19) ?
O32 U4 O30 . . 118.1(2) ?
C8 O9 U1 . . 92.5(5) ?
C8 O10 U1 . . 94.4(5) ?
C10 O11 U2 . . 92.5(5) ?
C10 O12 U2 . . 95.0(5) ?
C18 O13 U1 . . 93.8(5) ?
C18 O14 U1 . . 95.1(5) ?
C20 O15 U2 . 1_455 92.9(5) ?
C20 O16 U2 . 1_455 94.9(5) ?
C28 O17 U1 . . 94.4(5) ?
C28 O18 U1 . . 92.2(5) ?
C30 O19 U3 . . 94.0(6) ?
C30 O20 U3 . . 93.2(6) ?
C38 O21 U2 . . 92.0(5) ?
C38 O22 U2 . . 95.4(5) ?
C40 O23 U4 . . 93.9(6) ?
C40 O24 U4 . . 93.4(5) ?
C41 O25 U3 . . 91.4(6) ?
C41 O26 U3 . . 93.0(6) ?
C46 O27 U3 . . 92.6(5) ?
C46 O28 U3 . . 93.8(5) ?
C51 O29 U4 . . 92.9(5) ?
C51 O30 U4 . . 92.4(5) ?
C56 O31 U4 . . 93.8(5) ?
C56 O32 U4 . . 91.5(5) ?
C43 N1 C44 . . 110.1(7) ?
C43 N1 C42 . . 110.6(8) ?
C44 N1 C42 . . 112.7(7) ?
C43 N1 C45 . . 109.7(7) ?
C44 N1 C45 . . 107.7(7) ?
C42 N1 C45 . . 105.9(7) ?
C50 N2 C49 . . 110.4(7) ?
C50 N2 C47 . . 113.2(7) ?
C49 N2 C47 . . 110.1(7) ?
C50 N2 C48 . . 108.8(7) ?
C49 N2 C48 . . 108.2(7) ?
C47 N2 C48 . . 105.8(6) ?
C53 N3 C55 . . 108.6(7) ?
C53 N3 C52 . . 113.1(7) ?
C55 N3 C52 . . 106.6(6) ?
C53 N3 C54 . . 108.6(8) ?
C55 N3 C54 . . 108.6(8) ?
C52 N3 C54 . . 111.1(7) ?
C60 N4 C57 . . 112.6(7) ?
C60 N4 C59 . . 109.9(7) ?
C57 N4 C59 . . 110.7(7) ?
C60 N4 C58 . . 108.0(6) ?
C57 N4 C58 . . 106.7(6) ?
C59 N4 C58 . . 108.8(6) ?
C2 C1 C6 . . 116.2(8) ?
C2 C1 C7 . . 122.7(8) ?
C6 C1 C7 . . 121.0(8) ?
C3 C2 C1 . . 125.1(8) ?
C3 C2 H2 . . 117.500000 ?
C1 C2 H2 . . 117.500000 ?
C2 C3 C4 . . 116.7(8) ?
C2 C3 C9 . . 122.7(8) ?
C4 C3 C9 . . 120.4(8) ?
C5 C4 C3 . . 120.9(8) ?
C5 C4 H4 . . 119.500000 ?
C3 C4 H4 . . 119.500000 ?
C4 C5 C6 . . 119.9(8) ?
C4 C5 H5 . . 120.100000 ?
C6 C5 H5 . . 120.100000 ?
C1 C6 C5 . . 121.1(7) ?
C1 C6 H6 . . 119.400000 ?
C5 C6 H6 . . 119.400000 ?
C1 C7 C8 . . 116.6(7) ?
C1 C7 H7A . . 108.100000 ?
C8 C7 H7A . . 108.100000 ?
C1 C7 H7B . . 108.100000 ?
C8 C7 H7B . . 108.100000 ?
H7A C7 H7B . . 107.300000 ?
O10 C8 O9 . . 120.3(7) ?
O10 C8 C7 . . 118.2(8) ?
O9 C8 C7 . . 121.4(7) ?
C3 C9 C10 . . 118.2(7) ?
C3 C9 H9A . . 107.700000 ?
C10 C9 H9A . . 107.700000 ?
C3 C9 H9B . . 107.700000 ?
C10 C9 H9B . . 107.700000 ?
H9A C9 H9B . . 107.100000 ?
O12 C10 O11 . . 120.0(7) ?
O12 C10 C9 . . 118.7(8) ?
O11 C10 C9 . . 121.3(8) ?
C12 C11 C16 . . 118.5(7) ?
C12 C11 C17 . . 121.7(7) ?
C16 C11 C17 . . 119.8(7) ?
C11 C12 C13 . . 123.1(7) ?
C11 C12 H12 . . 118.400000 ?
C13 C12 H12 . . 118.400000 ?
C12 C13 C14 . . 117.7(7) ?
C12 C13 C19 . . 120.8(7) ?
C14 C13 C19 . . 121.4(7) ?
C15 C14 C13 . . 121.3(7) ?
C15 C14 H14 . . 119.300000 ?
C13 C14 H14 . . 119.300000 ?
C14 C15 C16 . . 119.6(7) ?
C14 C15 H15 . . 120.200000 ?
C16 C15 H15 . . 120.200000 ?
C15 C16 C11 . . 119.7(7) ?
C15 C16 H16 . . 120.200000 ?
C11 C16 H16 . . 120.200000 ?
C11 C17 C18 . . 113.5(6) ?
C11 C17 H17A . . 108.900000 ?
C18 C17 H17A . . 108.900000 ?
C11 C17 H17B . . 108.900000 ?
C18 C17 H17B . . 108.900000 ?
H17A C17 H17B . . 107.700000 ?
O14 C18 O13 . . 118.9(7) ?
O14 C18 C17 . . 119.4(7) ?
O13 C18 C17 . . 121.7(8) ?
C13 C19 C20 . . 111.7(6) ?
C13 C19 H19A . . 109.300000 ?
C20 C19 H19A . . 109.300000 ?
C13 C19 H19B . . 109.300000 ?
C20 C19 H19B . . 109.300000 ?
H19A C19 H19B . . 107.900000 ?
O16 C20 O15 . . 119.8(7) ?
O16 C20 C19 . . 119.1(7) ?
O15 C20 C19 . . 121.1(8) ?
C22A C21A C26A . . 120.000000 ?
C22A C21A C27 . . 121.2(10) ?
C26A C21A C27 . . 118.8(10) ?
C23A C22A C21A . . 120.000000 ?
C23A C22A H22 . . 120.000000 ?
C21A C22A H22 . . 120.000000 ?
C22A C23A C24A . . 120.000000 ?
C22A C23A C29 . . 122.8(7) ?
C24A C23A C29 . . 117.1(7) ?
C25A C24A C23A . . 120.000000 ?
C25A C24A H24A . . 120.000000 ?
C23A C24A H24A . . 120.000000 ?
C26A C25A C24A . . 120.000000 ?
C26A C25A H25A . . 120.000000 ?
C24A C25A H25A . . 120.000000 ?
C25A C26A C21A . . 120.000000 ?
C25A C26A H26A . . 120.000000 ?
C21A C26A H26A . . 120.000000 ?
C22B C21B C26B . . 120.000000 ?
C22B C21B C27 . . 125.9(11) ?
C26B C21B C27 . . 113.7(11) ?
C21B C22B C23B . . 120.000000 ?
C21B C22B H22B . . 120.000000 ?
C23B C22B H22B . . 120.000000 ?
C24B C23B C22B . . 120.000000 ?
C24B C23B C29 . . 124.7(11) ?
C22B C23B C29 . . 115.1(11) ?
C23B C24B C25B . . 120.000000 ?
C23B C24B H24B . . 120.000000 ?
C25B C24B H24B . . 120.000000 ?
C24B C25B C26B . . 120.000000 ?
C24B C25B H25B . . 120.000000 ?
C26B C25B H25B . . 120.000000 ?
C25B C26B C21B . . 120.000000 ?
C25B C26B H26B . . 120.000000 ?
C21B C26B H26B . . 120.000000 ?
C21A C27 C28 . . 125.0(11) ?
C28 C27 C21B . . 108.5(12) ?
C21A C27 H27A . . 105.200000 ?
C28 C27 H27A . . 107.500000 ?
C21A C27 H27B . . 107.200000 ?
C28 C27 H27B . . 104.500000 ?
H27A C27 H27B . . 106.200000 ?
C28 C27 H27C . . 109.500000 ?
C21B C27 H27C . . 110.500000 ?
C28 C27 H27D . . 110.300000 ?
C21B C27 H27D . . 109.900000 ?
H27C C27 H27D . . 108.200000 ?
O17 C28 O18 . . 120.4(8) ?
O17 C28 C27 . . 116.9(8) ?
O18 C28 C27 . . 122.6(8) ?
C23B C29 C30 . . 118.2(10) ?
C30 C29 C23A . . 109.9(9) ?
C30 C29 H29A . . 110.800000 ?
C23A C29 H29A . . 110.200000 ?
C30 C29 H29B . . 109.500000 ?
C23A C29 H29B . . 108.300000 ?
H29A C29 H29B . . 108.100000 ?
C23B C29 H29C . . 107.700000 ?
C30 C29 H29C . . 108.900000 ?
C23B C29 H29D . . 107.000000 ?
C30 C29 H29D . . 107.200000 ?
H29C C29 H29D . . 107.400000 ?
O19 C30 O20 . . 119.2(9) ?
O19 C30 C29 . . 120.9(9) ?
O20 C30 C29 . . 119.9(9) ?
C32 C31 C36 . . 120.000000 ?
C32 C31 C37 . . 119.6(8) ?
C36 C31 C37 . . 120.4(8) ?
C31 C32 C33 . . 120.000000 ?
C31 C32 H32 . . 120.000000 ?
C33 C32 H32 . . 120.000000 ?
C34 C33 C32 . . 120.000000 ?
C34 C33 C39 . . 119.7(7) ?
C32 C33 C39 . . 120.3(7) ?
C33 C34 C35 . . 120.000000 ?
C33 C34 H34 . . 120.000000 ?
C35 C34 H34 . . 120.000000 ?
C34 C35 C36 . . 120.000000 ?
C34 C35 H35 . . 120.000000 ?
C36 C35 H35 . . 120.000000 ?
C35 C36 C31 . . 120.000000 ?
C35 C36 H36 . . 120.000000 ?
C31 C36 H36 . . 120.000000 ?
C31 C37 C38 . . 116.9(8) ?
C31 C37 H37A . . 108.100000 ?
C38 C37 H37A . . 108.100000 ?
C31 C37 H37B . . 108.100000 ?
C38 C37 H37B . . 108.100000 ?
H37A C37 H37B . . 107.300000 ?
O22 C38 O21 . . 119.8(8) ?
O22 C38 C37 . . 118.4(8) ?
O21 C38 C37 . . 121.8(7) ?
C33 C39 C40 . . 113.6(9) ?
C33 C39 H39A . . 108.800000 ?
C40 C39 H39A . . 108.800000 ?
C33 C39 H39B . . 108.800000 ?
C40 C39 H39B . . 108.800000 ?
H39A C39 H39B . . 107.700000 ?
O23 C40 O24 . . 118.8(8) ?
O23 C40 C39 . . 120.2(9) ?
O24 C40 C39 . . 121.0(9) ?
O26 C41 O25 . . 123.2(9) ?
O26 C41 C42 . . 122.3(8) ?
O25 C41 C42 . . 114.3(8) ?
N1 C42 C41 . . 115.4(7) ?
N1 C42 H42A . . 108.400000 ?
C41 C42 H42A . . 108.400000 ?
N1 C42 H42B . . 108.400000 ?
C41 C42 H42B . . 108.400000 ?
H42A C42 H42B . . 107.500000 ?
N1 C43 H43A . . 109.500000 ?
N1 C43 H43B . . 109.500000 ?
H43A C43 H43B . . 109.500000 ?
N1 C43 H43C . . 109.500000 ?
H43A C43 H43C . . 109.500000 ?
H43B C43 H43C . . 109.500000 ?
N1 C44 H44A . . 109.500000 ?
N1 C44 H44B . . 109.500000 ?
H44A C44 H44B . . 109.500000 ?
N1 C44 H44C . . 109.500000 ?
H44A C44 H44C . . 109.500000 ?
H44B C44 H44C . . 109.500000 ?
N1 C45 H45A . . 109.500000 ?
N1 C45 H45B . . 109.500000 ?
H45A C45 H45B . . 109.500000 ?
N1 C45 H45C . . 109.500000 ?
H45A C45 H45C . . 109.500000 ?
H45B C45 H45C . . 109.500000 ?
O27 C46 O28 . . 121.0(8) ?
O27 C46 C47 . . 123.9(8) ?
O28 C46 C47 . . 115.1(7) ?
N2 C47 C46 . . 116.2(7) ?
N2 C47 H47A . . 108.200000 ?
C46 C47 H47A . . 108.200000 ?
N2 C47 H47B . . 108.200000 ?
C46 C47 H47B . . 108.200000 ?
H47A C47 H47B . . 107.400000 ?
N2 C48 H48A . . 109.500000 ?
N2 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
N2 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
N2 C49 H49A . . 109.500000 ?
N2 C49 H49B . . 109.500000 ?
H49A C49 H49B . . 109.500000 ?
N2 C49 H49C . . 109.500000 ?
H49A C49 H49C . . 109.500000 ?
H49B C49 H49C . . 109.500000 ?
N2 C50 H50A . . 109.500000 ?
N2 C50 H50B . . 109.500000 ?
H50A C50 H50B . . 109.500000 ?
N2 C50 H50C . . 109.500000 ?
H50A C50 H50C . . 109.500000 ?
H50B C50 H50C . . 109.500000 ?
O30 C51 O29 . . 121.7(8) ?
O30 C51 C52 . . 122.8(8) ?
O29 C51 C52 . . 115.4(7) ?
N3 C52 C51 . . 117.8(7) ?
N3 C52 H52A . . 107.900000 ?
C51 C52 H52A . . 107.900000 ?
N3 C52 H52B . . 107.900000 ?
C51 C52 H52B . . 107.900000 ?
H52A C52 H52B . . 107.200000 ?
N3 C53 H53A . . 109.500000 ?
N3 C53 H53B . . 109.500000 ?
H53A C53 H53B . . 109.500000 ?
N3 C53 H53C . . 109.500000 ?
H53A C53 H53C . . 109.500000 ?
H53B C53 H53C . . 109.500000 ?
N3 C54 H54A . . 109.500000 ?
N3 C54 H54B . . 109.500000 ?
H54A C54 H54B . . 109.500000 ?
N3 C54 H54C . . 109.500000 ?
H54A C54 H54C . . 109.500000 ?
H54B C54 H54C . . 109.500000 ?
N3 C55 H55A . . 109.500000 ?
N3 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
N3 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
O31 C56 O32 . . 121.9(8) ?
O31 C56 C57 . . 122.1(7) ?
O32 C56 C57 . . 116.0(8) ?
N4 C57 C56 . . 116.4(7) ?
N4 C57 H57A . . 108.200000 ?
C56 C57 H57A . . 108.200000 ?
N4 C57 H57B . . 108.200000 ?
C56 C57 H57B . . 108.200000 ?
H57A C57 H57B . . 107.300000 ?
N4 C58 H58A . . 109.500000 ?
N4 C58 H58B . . 109.500000 ?
H58A C58 H58B . . 109.500000 ?
N4 C58 H58C . . 109.500000 ?
H58A C58 H58C . . 109.500000 ?
H58B C58 H58C . . 109.500000 ?
N4 C59 H59A . . 109.500000 ?
N4 C59 H59B . . 109.500000 ?
H59A C59 H59B . . 109.500000 ?
N4 C59 H59C . . 109.500000 ?
H59A C59 H59C . . 109.500000 ?
H59B C59 H59C . . 109.500000 ?
N4 C60 H60A . . 109.500000 ?
N4 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
N4 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 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 O1 . 1.768(5) ?
U1 O2 . 1.775(5) ?
U1 O17 . 2.439(6) ?
U1 O10 . 2.449(6) ?
U1 O14 . 2.470(5) ?
U1 O9 . 2.482(5) ?
U1 O18 . 2.485(5) ?
U1 O13 . 2.495(5) ?
U2 O4 . 1.776(5) ?
U2 O3 . 1.777(5) ?
U2 O22 . 2.433(6) ?
U2 O12 . 2.450(6) ?
U2 O16 1_655 2.451(5) ?
U2 O21 . 2.481(5) ?
U2 O15 1_655 2.489(6) ?
U2 O11 . 2.499(5) ?
U3 O5 . 1.753(7) ?
U3 O6 . 1.753(7) ?
U3 O19 . 2.439(6) ?
U3 O20 . 2.452(7) ?
U3 O28 . 2.467(6) ?
U3 O26 . 2.470(6) ?
U3 O25 . 2.479(7) ?
U3 O27 . 2.498(6) ?
U4 O8 . 1.743(6) ?
U4 O7 . 1.784(6) ?
U4 O23 . 2.443(6) ?
U4 O24 . 2.450(6) ?
U4 O31 . 2.465(5) ?
U4 O29 . 2.475(6) ?
U4 O32 . 2.497(6) ?
U4 O30 . 2.498(6) ?
O9 C8 . 1.270(10) ?
O10 C8 . 1.255(10) ?
O11 C10 . 1.268(10) ?
O12 C10 . 1.262(10) ?
O13 C18 . 1.268(10) ?
O14 C18 . 1.262(10) ?
O15 C20 . 1.264(10) ?
O16 C20 . 1.257(10) ?
O17 C28 . 1.259(10) ?
O18 C28 . 1.261(10) ?
O19 C30 . 1.267(12) ?
O20 C30 . 1.275(12) ?
O21 C38 . 1.282(10) ?
O22 C38 . 1.239(10) ?
O23 C40 . 1.273(12) ?
O24 C40 . 1.277(12) ?
O25 C41 . 1.260(11) ?
O26 C41 . 1.213(11) ?
O27 C46 . 1.251(10) ?
O28 C46 . 1.264(10) ?
O29 C51 . 1.267(10) ?
O30 C51 . 1.245(10) ?
O31 C56 . 1.233(11) ?
O32 C56 . 1.264(10) ?
N1 C43 . 1.487(12) ?
N1 C44 . 1.488(11) ?
N1 C42 . 1.499(11) ?
N1 C45 . 1.514(10) ?
N2 C50 . 1.488(11) ?
N2 C49 . 1.494(11) ?
N2 C47 . 1.508(11) ?
N2 C48 . 1.509(11) ?
N3 C53 . 1.465(11) ?
N3 C55 . 1.491(11) ?
N3 C52 . 1.495(10) ?
N3 C54 . 1.501(11) ?
N4 C60 . 1.492(10) ?
N4 C57 . 1.493(11) ?
N4 C59 . 1.499(11) ?
N4 C58 . 1.508(10) ?
C1 C2 . 1.391(12) ?
C1 C6 . 1.394(12) ?
C1 C7 . 1.471(12) ?
C2 C3 . 1.381(12) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.396(12) ?
C3 C9 . 1.496(12) ?
C4 C5 . 1.389(12) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.397(12) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.524(11) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C9 C10 . 1.503(11) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C11 C12 . 1.369(11) ?
C11 C16 . 1.409(11) ?
C11 C17 . 1.515(10) ?
C12 C13 . 1.392(10) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.392(11) ?
C13 C19 . 1.503(11) ?
C14 C15 . 1.386(12) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.405(11) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 C18 . 1.516(10) ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C19 C20 . 1.526(11) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C21A C22A . 1.390000 ?
C21A C26A . 1.390000 ?
C21A C27 . 1.414(14) ?
C22A C23A . 1.390000 ?
C22A H22 . 0.946300 ?
C23A C24A . 1.390000 ?
C23A C29 . 1.577(12) ?
C24A C25A . 1.390000 ?
C24A H24A . 0.946100 ?
C25A C26A . 1.390000 ?
C25A H25A . 0.946300 ?
C26A H26A . 0.947000 ?
C21B C22B . 1.390000 ?
C21B C26B . 1.390000 ?
C21B C27 . 1.545(18) ?
C22B C23B . 1.390000 ?
C22B H22B . 0.955400 ?
C23B C24B . 1.390000 ?
C23B C29 . 1.493(8) ?
C24B C25B . 1.390000 ?
C24B H24B . 0.956700 ?
C25B C26B . 1.390000 ?
C25B H25B . 0.955500 ?
C26B H26B . 0.955900 ?
C27 C28 . 1.518(14) ?
C27 H27A . 0.988700 ?
C27 H27B . 0.988000 ?
C27 H27C . 0.958400 ?
C27 H27D . 0.958100 ?
C29 C30 . 1.497(13) ?
C29 H29A . 0.988400 ?
C29 H29B . 0.988100 ?
C29 H29C . 0.958600 ?
C29 H29D . 0.958600 ?
C31 C32 . 1.390000 ?
C31 C36 . 1.390000 ?
C31 C37 . 1.502(11) ?
C32 C33 . 1.390000 ?
C32 H32 . 0.950000 ?
C33 C34 . 1.390000 ?
C33 C39 . 1.508(12) ?
C34 C35 . 1.390000 ?
C34 H34 . 0.950000 ?
C35 C36 . 1.390000 ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 C38 . 1.531(13) ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C39 C40 . 1.520(12) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C41 C42 . 1.562(13) ?
C42 H42A . 0.990000 ?
C42 H42B . 0.990000 ?
C43 H43A . 0.980000 ?
C43 H43B . 0.980000 ?
C43 H43C . 0.980000 ?
C44 H44A . 0.980000 ?
C44 H44B . 0.980000 ?
C44 H44C . 0.980000 ?
C45 H45A . 0.980000 ?
C45 H45B . 0.980000 ?
C45 H45C . 0.980000 ?
C46 C47 . 1.512(12) ?
C47 H47A . 0.990000 ?
C47 H47B . 0.990000 ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
C49 H49A . 0.980000 ?
C49 H49B . 0.980000 ?
C49 H49C . 0.980000 ?
C50 H50A . 0.980000 ?
C50 H50B . 0.980000 ?
C50 H50C . 0.980000 ?
C51 C52 . 1.517(11) ?
C52 H52A . 0.990000 ?
C52 H52B . 0.990000 ?
C53 H53A . 0.980000 ?
C53 H53B . 0.980000 ?
C53 H53C . 0.980000 ?
C54 H54A . 0.980000 ?
C54 H54B . 0.980000 ?
C54 H54C . 0.980000 ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C56 C57 . 1.528(12) ?
C57 H57A . 0.990000 ?
C57 H57B . 0.990000 ?
C58 H58A . 0.980000 ?
C58 H58B . 0.980000 ?
C58 H58C . 0.980000 ?
C59 H59A . 0.980000 ?
C59 H59B . 0.980000 ?
C59 H59C . 0.980000 ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 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
C9 H9B O2 2_556 0.99 2.54 3.155(10) 119.8 ?
C17 H17B O3 2_546 0.99 2.44 3.356(10) 153.0 ?
C29 H29A^a O24 3_666 0.99 2.66 3.437(11) 135.7 ?
C29 H29A^a O29 3_666 0.99 2.32 3.252(12) 157.7 ?
C39 H39A O28 3_666 0.99 2.41 3.369(12) 162.4 ?
C42 H42B O18 1_565 0.99 2.37 3.284(11) 152.9 ?
C43 H43A O26 . 0.98 2.36 2.992(12) 121.3 ?
C44 H44A O26 . 0.98 2.38 2.999(13) 120.7 ?
C44 H44B O11 1_565 0.98 2.55 3.451(12) 153.7 ?
C44 H44B O22 1_565 0.98 2.52 3.043(10) 113.5 ?
C45 H45B O9 1_565 0.98 2.44 3.364(10) 156.7 ?
C47 H47A O11 . 0.99 2.54 3.504(12) 164.6 ?
C47 H47A O22 . 0.99 2.41 3.108(10) 127.2 ?
C48 H48A O32 1_565 0.98 2.48 3.249(12) 135.2 ?
C48 H48B O3 . 0.98 2.54 3.471(11) 158.7 ?
C48 H48C O7 1_565 0.98 2.48 3.168(11) 126.9 ?
C49 H49B O27 . 0.98 2.36 3.008(11) 123.1 ?
C50 H50A O16 1_665 0.98 2.59 3.420(12) 143.1 ?
C50 H50B O27 . 0.98 2.44 3.052(11) 120.0 ?
C52 H52B O14 1_655 0.99 2.32 3.261(10) 157.4 ?
C52 H52B O17 1_655 0.99 2.45 3.225(10) 134.5 ?
C53 H53C O30 . 0.98 2.33 3.007(12) 125.4 ?
C54 H54A O30 . 0.98 2.45 3.064(14) 120.2 ?
C54 H54B O18 1_645 0.98 2.60 3.206(13) 120.1 ?
C55 H55B O5 1_645 0.98 2.37 3.014(12) 122.7 ?
C55 H55C O2 1_655 0.98 2.47 3.427(14) 164.9 ?
C57 H57A O21 1_545 0.99 2.42 3.260(10) 142.6 ?
C58 H58A O16 1_645 0.98 2.31 3.278(10) 169.7 ?
C58 H58C O24 1_545 0.98 2.46 3.412(11) 164.3 ?
C59 H59A O31 . 0.98 2.42 3.024(11) 119.7 ?
C60 H60B O14 1_645 0.98 2.49 3.439(11) 162.1 ?
C60 H60B O17 1_645 0.98 2.43 3.041(10) 120.1 ?
C60 H60C O31 . 0.98 2.30 2.955(10) 123.3 ?
