#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:08:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179953 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/48/7024859.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_7024859
loop_
_publ_author_name
'Arnold, Polly L.'
'Patel, Dipti'
'Pécharman, Anne-Frédérique'
'Wilson, Claire'
'Love, Jason B.'
_publ_section_title
;
 Equatorial ligand substitution by hydroxide in uranyl Pacman complexes of
 a Schiff-base pyrrole macrocycle.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3501
_journal_page_last               3508
_journal_paper_doi               10.1039/b922115h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C72 H73 K N8 O3 U'
_chemical_formula_sum            'C72 H73 K N8 O3 U'
_chemical_formula_weight         1375.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.186(5)
_cell_angle_beta                 105.716(5)
_cell_angle_gamma                116.998(5)
_cell_formula_units_Z            2
_cell_length_a                   13.864(5)
_cell_length_b                   15.187(5)
_cell_length_c                   18.151(5)
_cell_measurement_reflns_used    17777
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     3219.6(18)
_computing_cell_refinement       'SAINT (Siemans, 1995)'
_computing_data_collection       'SMART (Siemans, 1993)'
_computing_data_reduction        'SAINT (Siemans, 1995)'
_computing_molecular_graphics    'ORTEP(Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al.,2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (GIACOVAZZO, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker x8'
_diffrn_measurement_method       ω
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73027
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  0.4856
_exptl_absorpt_correction_T_min  0.4586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.219
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         17777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+1.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                15880
_reflns_number_total             17777
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b922115h.txt
_cod_data_source_block           po7012
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3219.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.687214(7) 0.604608(6) 0.667291(5) 0.01757(3) Uani 1 1 d . . .
K1 K 0.45560(5) 0.34952(4) 0.54747(3) 0.02712(11) Uani 1 1 d . . .
O1 O 0.75407(14) 0.65947(12) 0.76914(9) 0.0221(3) Uani 1 1 d . . .
O2 O 0.62113(14) 0.55137(12) 0.56469(9) 0.0204(3) Uani 1 1 d . . .
O3 O 0.60954(14) 0.44974(12) 0.68651(10) 0.0235(3) Uani 1 1 d . . .
H3A H 0.6261 0.4252 0.7317 0.035 Uiso 1 1 calc R . .
N1 N 0.83787(17) 0.55713(15) 0.66025(12) 0.0231(4) Uani 1 1 d . . .
N2 N 0.84903(16) 0.74255(15) 0.63889(11) 0.0213(4) Uani 1 1 d . . .
N3 N 0.63866(17) 0.74047(14) 0.63099(11) 0.0209(4) Uani 1 1 d . . .
N4 N 0.48016(16) 0.56301(15) 0.65897(11) 0.0218(4) Uani 1 1 d . . .
N5 N 0.51768(18) 0.52638(16) 0.80751(12) 0.0265(4) Uani 1 1 d . . .
N6 N 0.71310(18) 0.67181(15) 0.92549(11) 0.0246(4) Uani 1 1 d . . .
H6 H 0.7260 0.6669 0.8822 0.030 Uiso 1 1 calc R . .
N7 N 0.93698(19) 0.66900(16) 0.92560(12) 0.0278(4) Uani 1 1 d . . .
H7 H 0.8829 0.6593 0.8839 0.033 Uiso 1 1 calc R . .
N8 N 0.8957(2) 0.52283(17) 0.80906(13) 0.0317(5) Uani 1 1 d . . .
C1 C 0.9292(2) 0.62895(19) 0.65148(15) 0.0267(5) Uani 1 1 d . . .
H1 H 0.9899 0.6176 0.6523 0.032 Uiso 1 1 calc R . .
C2 C 0.9386(2) 0.72348(19) 0.64075(15) 0.0263(5) Uani 1 1 d . . .
C3 C 1.0309(2) 0.8091(2) 0.63366(18) 0.0367(6) Uani 1 1 d . . .
H3 H 1.1008 0.8156 0.6333 0.044 Uiso 1 1 calc R . .
C4 C 0.9981(2) 0.8828(2) 0.62724(17) 0.0343(6) Uani 1 1 d . . .
H4 H 1.0419 0.9484 0.6216 0.041 Uiso 1 1 calc R . .
C5 C 0.8862(2) 0.83990(18) 0.63076(14) 0.0237(5) Uani 1 1 d . . .
C6 C 0.8195(2) 0.89525(17) 0.63443(14) 0.0242(5) Uani 1 1 d . . .
C7 C 0.8507(2) 0.9782(2) 0.58583(17) 0.0350(6) Uani 1 1 d . . .
H7A H 0.8272 0.9483 0.5321 0.053 Uiso 1 1 calc R . .
H7B H 0.9320 1.0219 0.6043 0.053 Uiso 1 1 calc R . .
H7C H 0.8126 1.0163 0.5906 0.053 Uiso 1 1 calc R . .
C8 C 0.8564(2) 0.9436(2) 0.72075(16) 0.0338(6) Uani 1 1 d . . .
H8A H 0.8159 0.9797 0.7253 0.051 Uiso 1 1 calc R . .
H8B H 0.9372 0.9893 0.7390 0.051 Uiso 1 1 calc R . .
H8C H 0.8390 0.8920 0.7516 0.051 Uiso 1 1 calc R . .
C9 C 0.6907(2) 0.82851(17) 0.60686(13) 0.0220(4) Uani 1 1 d . . .
C10 C 0.6082(2) 0.85334(19) 0.56362(15) 0.0282(5) Uani 1 1 d . . .
H10 H 0.6222 0.9093 0.5401 0.034 Uiso 1 1 calc R . .
C11 C 0.5021(2) 0.7781(2) 0.56297(15) 0.0291(5) Uani 1 1 d . . .
H11 H 0.4315 0.7743 0.5394 0.035 Uiso 1 1 calc R . .
C12 C 0.5224(2) 0.70932(18) 0.60473(14) 0.0229(5) Uani 1 1 d . . .
C13 C 0.4445(2) 0.61934(19) 0.62149(14) 0.0241(5) Uani 1 1 d . . .
H13 H 0.3670 0.6003 0.6055 0.029 Uiso 1 1 calc R . .
C14 C 0.3985(2) 0.47251(18) 0.67339(14) 0.0234(5) Uani 1 1 d . . .
C15 C 0.3002(2) 0.4018(2) 0.61467(15) 0.0268(5) Uani 1 1 d . . .
H15 H 0.2855 0.4155 0.5646 0.032 Uiso 1 1 calc R . .
C16 C 0.2235(2) 0.3114(2) 0.62889(15) 0.0300(5) Uani 1 1 d . . .
C16A C 0.1179(3) 0.2373(2) 0.56341(18) 0.0443(7) Uani 1 1 d . . .
H16A H 0.1176 0.2633 0.5160 0.066 Uiso 1 1 calc R . .
H16B H 0.0509 0.2271 0.5757 0.066 Uiso 1 1 calc R . .
H16C H 0.1182 0.1744 0.5569 0.066 Uiso 1 1 calc R . .
C17 C 0.2457(2) 0.2903(2) 0.70435(16) 0.0305(5) Uani 1 1 d . . .
C17A C 0.1670(3) 0.1924(2) 0.72279(19) 0.0439(7) Uani 1 1 d . . .
H17A H 0.2045 0.1843 0.7728 0.066 Uiso 1 1 calc R . .
H17B H 0.1480 0.1375 0.6837 0.066 Uiso 1 1 calc R . .
H17C H 0.0983 0.1930 0.7235 0.066 Uiso 1 1 calc R . .
C18 C 0.3428(2) 0.3617(2) 0.76302(15) 0.0295(5) Uani 1 1 d . . .
H18 H 0.3575 0.3479 0.8131 0.035 Uiso 1 1 calc R . .
C19 C 0.4187(2) 0.45307(19) 0.74942(14) 0.0251(5) Uani 1 1 d . . .
C20 C 0.5099(2) 0.54708(19) 0.87394(15) 0.0270(5) Uani 1 1 d . . .
H20 H 0.4394 0.5150 0.8820 0.032 Uiso 1 1 calc R . .
C21 C 0.6087(2) 0.61910(19) 0.93610(14) 0.0269(5) Uani 1 1 d . . .
C22 C 0.6234(3) 0.6479(2) 1.01312(16) 0.0350(6) Uani 1 1 d . . .
H22 H 0.5671 0.6247 1.0369 0.042 Uiso 1 1 calc R . .
C23 C 0.7389(3) 0.7185(2) 1.04878(15) 0.0347(6) Uani 1 1 d . . .
H23 H 0.7731 0.7503 1.1008 0.042 Uiso 1 1 calc R . .
C24 C 0.7934(2) 0.73299(18) 0.99360(14) 0.0267(5) Uani 1 1 d . . .
C25 C 0.9173(2) 0.80026(18) 0.99999(14) 0.0269(5) Uani 1 1 d . . .
C26 C 0.9803(2) 0.8702(2) 1.07993(16) 0.0344(6) Uani 1 1 d . . .
H26A H 0.9767 0.8307 1.1201 0.052 Uiso 1 1 calc R . .
H26B H 0.9448 0.9105 1.0854 0.052 Uiso 1 1 calc R . .
H26C H 1.0588 0.9132 1.0844 0.052 Uiso 1 1 calc R . .
C27 C 0.9246(2) 0.86354(19) 0.93561(16) 0.0306(5) Uani 1 1 d . . .
H27A H 1.0033 0.9054 0.9400 0.046 Uiso 1 1 calc R . .
H27B H 0.8905 0.9050 0.9411 0.046 Uiso 1 1 calc R . .
H27C H 0.8844 0.8197 0.8856 0.046 Uiso 1 1 calc R . .
C28 C 0.9722(2) 0.73564(19) 0.99243(14) 0.0277(5) Uani 1 1 d . . .
C29 C 1.0608(3) 0.7285(2) 1.04524(16) 0.0365(6) Uani 1 1 d . . .
H29 H 1.1015 0.7650 1.0958 0.044 Uiso 1 1 calc R . .
C30 C 1.0782(3) 0.6561(2) 1.00859(18) 0.0406(7) Uani 1 1 d . . .
H30 H 1.1325 0.6365 1.0305 0.049 Uiso 1 1 calc R . .
C31 C 1.0006(2) 0.6197(2) 0.93472(16) 0.0331(6) Uani 1 1 d . . .
C32 C 0.9779(3) 0.5456(2) 0.87208(16) 0.0358(6) Uani 1 1 d . . .
H32 H 1.0227 0.5141 0.8772 0.043 Uiso 1 1 calc R . .
C33 C 0.8715(2) 0.4487(2) 0.74760(15) 0.0294(5) Uani 1 1 d . . .
C34 C 0.8754(3) 0.3603(2) 0.75805(17) 0.0372(6) Uani 1 1 d . . .
H34 H 0.8954 0.3486 0.8085 0.045 Uiso 1 1 calc R . .
C35 C 0.8506(3) 0.2883(2) 0.69604(17) 0.0341(6) Uani 1 1 d . . .
C35A C 0.8594(3) 0.1950(2) 0.7109(2) 0.0488(8) Uani 1 1 d . . .
H35A H 0.8833 0.1968 0.7660 0.073 Uiso 1 1 calc R . .
H35B H 0.9144 0.1921 0.6896 0.073 Uiso 1 1 calc R . .
H35C H 0.7861 0.1367 0.6866 0.073 Uiso 1 1 calc R . .
C36 C 0.8188(2) 0.3055(2) 0.61997(16) 0.0309(6) Uani 1 1 d . . .
C36A C 0.7939(3) 0.2305(2) 0.55096(18) 0.0402(7) Uani 1 1 d . . .
H36A H 0.7673 0.2507 0.5036 0.060 Uiso 1 1 calc R . .
H36B H 0.7362 0.1651 0.5527 0.060 Uiso 1 1 calc R . .
H36C H 0.8625 0.2281 0.5528 0.060 Uiso 1 1 calc R . .
C37 C 0.8121(2) 0.3929(2) 0.60936(16) 0.0287(5) Uani 1 1 d . . .
H37 H 0.7891 0.4035 0.5589 0.034 Uiso 1 1 calc R . .
C38 C 0.8389(2) 0.46500(19) 0.67177(15) 0.0253(5) Uani 1 1 d . . .
C1S C 0.5294(3) 0.1909(3) 0.6578(2) 0.0529(9) Uani 1 1 d . . .
H1S H 0.5939 0.2542 0.6724 0.064 Uiso 1 1 calc R . .
C2S C 0.4311(4) 0.1793(3) 0.6651(2) 0.0582(9) Uani 1 1 d . . .
H2S H 0.4271 0.2345 0.6849 0.070 Uiso 1 1 calc R . .
C3S C 0.3369(4) 0.0866(4) 0.6435(3) 0.0787(14) Uani 1 1 d . . .
H3S H 0.2684 0.0789 0.6482 0.094 Uiso 1 1 calc R . .
C4S C 0.3417(4) 0.0043(3) 0.6150(3) 0.0758(13) Uani 1 1 d . . .
H4S H 0.2768 -0.0587 0.5999 0.091 Uiso 1 1 calc R . .
C5S C 0.4425(4) 0.0156(3) 0.6089(2) 0.0614(10) Uani 1 1 d . . .
H5S H 0.4479 -0.0398 0.5914 0.074 Uiso 1 1 calc R . .
C6S C 0.5351(3) 0.1095(3) 0.6289(2) 0.0580(9) Uani 1 1 d . . .
H6S H 0.6032 0.1183 0.6227 0.070 Uiso 1 1 calc R . .
C7S C 1.1504(4) 0.5906(5) 0.6031(3) 0.0846(16) Uani 1 1 d . . .
H7S H 1.1242 0.5945 0.5511 0.102 Uiso 1 1 calc R . .
C8S C 1.1115(4) 0.5014(5) 0.6234(5) 0.103(2) Uani 1 1 d . . .
H8S H 1.0579 0.4447 0.5854 0.123 Uiso 1 1 calc R . .
C9S C 1.1460(9) 0.4904(8) 0.6949(7) 0.139(4) Uani 1 1 d . . .
H9S H 1.1189 0.4270 0.7081 0.167 Uiso 1 1 calc R . .
C10S C 1.2238(12) 0.5755(14) 0.7503(6) 0.209(7) Uani 1 1 d . . .
H10S H 1.2482 0.5709 0.8024 0.250 Uiso 1 1 calc R . .
C11S C 1.2649(8) 0.6669(9) 0.7277(6) 0.164(5) Uani 1 1 d . . .
H11S H 1.3211 0.7245 0.7639 0.197 Uiso 1 1 calc R . .
C12S C 1.2244(5) 0.6736(5) 0.6536(4) 0.0930(18) Uani 1 1 d . . .
H12S H 1.2482 0.7358 0.6383 0.112 Uiso 1 1 calc R . .
C13S C 1.1570(5) 0.8552(5) 0.8582(5) 0.118(3) Uani 1 1 d . . .
H13S H 1.0859 0.8096 0.8612 0.142 Uiso 1 1 calc R . .
C14S C 1.2462(7) 0.8355(5) 0.8805(5) 0.140(3) Uani 1 1 d . . .
H14S H 1.2367 0.7779 0.9008 0.168 Uiso 1 1 calc R . .
C15S C 1.3458(6) 0.8974(4) 0.8734(4) 0.107(2) Uani 1 1 d . . .
H15S H 1.4057 0.8826 0.8873 0.128 Uiso 1 1 calc R . .
C16S C 1.3603(4) 0.9805(4) 0.8466(4) 0.1006(19) Uani 1 1 d . . .
H16S H 1.4307 1.0240 0.8415 0.121 Uiso 1 1 calc R . .
C17S C 1.2754(6) 1.0032(6) 0.8266(4) 0.119(2) Uani 1 1 d . . .
H17S H 1.2873 1.0627 0.8087 0.143 Uiso 1 1 calc R . .
C18S C 1.1715(5) 0.9394(6) 0.8323(3) 0.105(2) Uani 1 1 d . . .
H18S H 1.1118 0.9545 0.8184 0.126 Uiso 1 1 calc R . .
C19S C 0.6008(4) 0.9072(4) 0.7809(3) 0.0744(13) Uani 1 1 d . . .
H19S H 0.5779 0.8900 0.7270 0.089 Uiso 1 1 calc R . .
C20S C 0.6334(4) 1.0026(4) 0.8142(3) 0.0721(13) Uani 1 1 d . . .
H20S H 0.6318 1.0496 0.7833 0.087 Uiso 1 1 calc R . .
C21S C 0.6688(3) 1.0286(3) 0.8945(3) 0.0657(11) Uani 1 1 d . . .
H21S H 0.6927 1.0938 0.9180 0.079 Uiso 1 1 calc R . .
C22S C 0.6687(3) 0.9575(3) 0.9395(2) 0.0587(9) Uani 1 1 d . . .
H22S H 0.6915 0.9738 0.9935 0.070 Uiso 1 1 calc R . .
C23S C 0.6345(3) 0.8627(3) 0.9036(2) 0.0604(10) Uani 1 1 d . . .
H23S H 0.6338 0.8142 0.9335 0.072 Uiso 1 1 calc R . .
C24S C 0.60098(17) 0.83775(17) 0.82404(13) 0.0702(12) Uani 1 1 d . . .
H24S H 0.5786 0.7731 0.8003 0.084 Uiso 1 1 calc R . .
C26S C 0.42402(17) 0.74693(17) 1.04458(13) 0.0836(14) Uiso 1 1 d R . .
H26S H 0.4726 0.8151 1.0487 0.100 Uiso 1 1 d R . .
C25S C 0.37480(17) 0.68232(17) 0.97297(13) 0.064(2) Uiso 0.50 1 d PR A 1
H25S H 0.3904 0.7073 0.9291 0.077 Uiso 0.50 1 d PR B 1
C27S C 0.40068(17) 0.70965(17) 1.11008(13) 0.097(3) Uiso 0.50 1 d PR A 1
H27S H 0.4336 0.7529 1.1580 0.116 Uiso 0.50 1 calc PR C 1
C28S C 0.32811(17) 0.60775(17) 1.10397(13) 0.089(3) Uiso 0.50 1 d PR A 1
H28S H 0.3125 0.5828 1.1478 0.107 Uiso 0.50 1 calc PR D 1
C29S C 0.27889(17) 0.54315(17) 1.03236(13) 0.061(2) Uiso 0.50 1 d PR A 1
H29S H 0.2303 0.4750 1.0283 0.073 Uiso 0.50 1 calc PR E 1
C30S C 0.30223(17) 0.58043(17) 0.96686(13) 0.0562(18) Uiso 0.50 1 d PR A 1
H30S H 0.2693 0.5372 0.9190 0.067 Uiso 0.50 1 calc PR F 1
C29' C 0.29910(17) 0.56879(17) 1.08455(13) 0.0352(12) Uiso 0.50 1 d PR A 2
H29' H 0.2609 0.5087 1.1007 0.042 Uiso 0.50 1 calc PR G 2
C28' C 0.34996(17) 0.66053(17) 1.13730(13) 0.0476(15) Uiso 0.50 1 d PR A 2
H28' H 0.3425 0.6617 1.1867 0.057 Uiso 0.50 1 calc PR H 2
C27' C 0.41276(17) 0.75095(17) 1.11264(13) 0.066(2) Uiso 0.50 1 d PR A 2
H27' H 0.4456 0.8127 1.1454 0.079 Uiso 0.50 1 calc PR I 2
C30' C 0.30450(17) 0.56593(17) 1.01081(13) 0.0608(19) Uiso 0.50 1 d PR A 2
H30' H 0.2665 0.5072 0.9736 0.073 Uiso 0.50 1 calc PR J 2
C25' C 0.37330(17) 0.66083(17) 0.99698(13) 0.087(3) Uiso 0.50 1 d PR A 2
H25' H 0.3840 0.6627 0.9485 0.105 Uiso 0.50 1 calc PR K 2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 U1 O2 179.14(7) . .
O1 U1 O3 94.52(7) . .
O2 U1 O3 86.33(7) . .
O1 U1 N2 89.79(7) . .
O2 U1 N2 89.46(7) . .
O3 U1 N2 147.01(6) . .
O1 U1 N3 94.57(7) . .
O2 U1 N3 84.79(7) . .
O3 U1 N3 141.48(7) . .
N2 U1 N3 70.29(7) . .
O1 U1 N1 94.38(7) . .
O2 U1 N1 85.72(7) . .
O3 U1 N1 79.13(7) . .
N2 U1 N1 67.93(7) . .
N3 U1 N1 137.15(7) . .
O1 U1 N4 97.25(7) . .
O2 U1 N4 83.01(7) . .
O3 U1 N4 76.04(6) . .
N2 U1 N4 135.83(6) . .
N3 U1 N4 65.71(7) . .
N1 U1 N4 153.28(7) . .
O1 U1 K1 135.94(6) . .
O2 U1 K1 44.91(5) . .
O3 U1 K1 43.39(5) . .
N2 U1 K1 131.65(5) . .
N3 U1 K1 111.48(5) . .
N1 U1 K1 89.84(5) . .
N4 U1 K1 65.24(5) . .
O1 U1 K1 143.90(6) . 2_666
O2 U1 K1 35.40(5) . 2_666
O3 U1 K1 116.08(5) . 2_666
N2 U1 K1 75.09(5) . 2_666
N3 U1 K1 49.61(4) . 2_666
N1 U1 K1 109.18(5) . 2_666
N4 U1 K1 73.87(5) . 2_666
K1 U1 K1 72.81(2) . 2_666
O3 K1 O2 60.08(5) . .
O3 K1 O2 121.65(5) . 2_666
O2 K1 O2 67.74(6) . 2_666
O3 K1 C12 132.37(6) . 2_666
O2 K1 C12 92.52(6) . 2_666
O2 K1 C12 71.02(6) 2_666 2_666
O3 K1 C11 121.01(7) . 2_666
O2 K1 C11 107.22(7) . 2_666
O2 K1 C11 97.14(6) 2_666 2_666
C12 K1 C11 26.53(7) 2_666 2_666
O3 K1 C15 82.86(6) . .
O2 K1 C15 94.51(6) . .
O2 K1 C15 76.80(6) 2_666 .
C12 K1 C15 141.44(7) 2_666 .
C11 K1 C15 153.45(7) 2_666 .
O3 K1 N3 158.04(6) . 2_666
O2 K1 N3 106.07(5) . 2_666
O2 K1 N3 58.95(5) 2_666 2_666
C12 K1 N3 26.00(6) 2_666 2_666
C11 K1 N3 43.07(6) 2_666 2_666
C15 K1 N3 116.75(6) . 2_666
O3 K1 C10 133.24(6) . 2_666
O2 K1 C10 131.89(6) . 2_666
O2 K1 C10 100.48(6) 2_666 2_666
C12 K1 C10 41.84(7) 2_666 2_666
C11 K1 C10 25.33(7) 2_666 2_666
C15 K1 C10 129.41(7) . 2_666
N3 K1 C10 41.76(6) 2_666 2_666
O3 K1 C9 158.31(6) . 2_666
O2 K1 C9 130.08(6) . 2_666
O2 K1 C9 78.18(6) 2_666 2_666
C12 K1 C9 40.81(7) 2_666 2_666
C11 K1 C9 41.44(7) 2_666 2_666
C15 K1 C9 112.38(7) . 2_666
N3 K1 C9 24.39(5) 2_666 2_666
C10 K1 C9 25.12(6) 2_666 2_666
O3 K1 C14 59.37(6) . .
O2 K1 C14 76.97(6) . .
O2 K1 C14 85.92(6) 2_666 .
C12 K1 C14 156.90(6) 2_666 .
C11 K1 C14 175.50(7) 2_666 .
C15 K1 C14 24.44(6) . .
N3 K1 C14 138.00(6) 2_666 .
C10 K1 C14 150.81(7) 2_666 .
C9 K1 C14 136.83(6) 2_666 .
O3 K1 C2S 73.21(8) . .
O2 K1 C2S 132.33(8) . .
O2 K1 C2S 156.65(8) 2_666 .
C12 K1 C2S 113.87(8) 2_666 .
C11 K1 C2S 88.04(9) 2_666 .
C15 K1 C2S 88.40(9) . .
N3 K1 C2S 114.81(8) 2_666 .
C10 K1 C2S 74.97(8) 2_666 .
C9 K1 C2S 91.26(8) 2_666 .
C14 K1 C2S 87.87(8) . .
O3 K1 C1S 68.30(7) . .
O2 K1 C1S 119.45(7) . .
O2 K1 C1S 169.65(7) 2_666 .
C12 K1 C1S 100.38(8) 2_666 .
C11 K1 C1S 73.93(8) 2_666 .
C15 K1 C1S 108.77(9) . .
N3 K1 C1S 110.81(7) 2_666 .
C10 K1 C1S 69.20(8) 2_666 .
C9 K1 C1S 91.54(8) 2_666 .
C14 K1 C1S 102.70(8) . .
C2S K1 C1S 22.27(9) . .
U1 O2 K1 108.19(7) . .
U1 O2 K1 123.01(8) . 2_666
K1 O2 K1 112.26(6) . 2_666
U1 O3 K1 102.25(6) . .
U1 O3 H3A 128.9 . .
K1 O3 H3A 128.9 . .
C1 N1 C38 116.7(2) . .
C1 N1 U1 115.07(15) . .
C38 N1 U1 127.97(15) . .
C5 N2 C2 105.9(2) . .
C5 N2 U1 139.06(15) . .
C2 N2 U1 114.38(15) . .
C9 N3 C12 106.52(19) . .
C9 N3 U1 135.24(15) . .
C12 N3 U1 114.49(15) . .
C9 N3 K1 83.11(13) . 2_666
C12 N3 K1 71.90(12) . 2_666
U1 N3 K1 92.90(6) . 2_666
C13 N4 C14 118.5(2) . .
C13 N4 U1 114.37(16) . .
C14 N4 U1 125.01(14) . .
C20 N5 C19 118.3(2) . .
C24 N6 C21 110.2(2) . .
C24 N6 H6 124.9 . .
C21 N6 H6 124.9 . .
C28 N7 C31 110.2(2) . .
C28 N7 H7 124.9 . .
C31 N7 H7 124.9 . .
C32 N8 C33 120.0(2) . .
N1 C1 C2 121.8(2) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
N2 C2 C3 110.3(2) . .
N2 C2 C1 120.5(2) . .
C3 C2 C1 129.2(2) . .
C4 C3 C2 106.3(2) . .
C4 C3 H3 126.8 . .
C2 C3 H3 126.8 . .
C3 C4 C5 107.3(2) . .
C3 C4 H4 126.4 . .
C5 C4 H4 126.4 . .
N2 C5 C4 110.2(2) . .
N2 C5 C6 123.5(2) . .
C4 C5 C6 126.0(2) . .
C9 C6 C5 114.33(19) . .
C9 C6 C7 109.3(2) . .
C5 C6 C7 109.1(2) . .
C9 C6 C8 107.6(2) . .
C5 C6 C8 107.2(2) . .
C7 C6 C8 109.3(2) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C10 110.1(2) . .
N3 C9 C6 122.8(2) . .
C10 C9 C6 126.5(2) . .
N3 C9 K1 72.50(12) . 2_666
C10 C9 K1 76.15(14) . 2_666
C6 C9 K1 125.17(14) . 2_666
C11 C10 C9 106.8(2) . .
C11 C10 K1 71.38(14) . 2_666
C9 C10 K1 78.74(14) . 2_666
C11 C10 H10 126.6 . .
C9 C10 H10 126.6 . .
K1 C10 H10 115.6 2_666 .
C10 C11 C12 106.6(2) . .
C10 C11 K1 83.29(15) . 2_666
C12 C11 K1 73.77(14) . 2_666
C10 C11 H11 126.7 . .
C12 C11 H11 126.7 . .
K1 C11 H11 109.4 2_666 .
N3 C12 C11 110.0(2) . .
N3 C12 C13 120.2(2) . .
C11 C12 C13 129.9(2) . .
N3 C12 K1 82.10(13) . 2_666
C11 C12 K1 79.70(15) . 2_666
C13 C12 K1 105.91(15) . 2_666
N4 C13 C12 120.6(2) . .
N4 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C19 119.0(2) . .
C15 C14 N4 122.5(2) . .
C19 C14 N4 118.5(2) . .
C15 C14 K1 67.34(13) . .
C19 C14 K1 116.21(16) . .
N4 C14 K1 86.97(13) . .
C16 C15 C14 121.9(2) . .
C16 C15 K1 104.94(16) . .
C14 C15 K1 88.22(14) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
K1 C15 H15 76.5 . .
C15 C16 C17 119.2(2) . .
C15 C16 C16A 119.9(3) . .
C17 C16 C16A 120.9(3) . .
C16 C16A H16A 109.5 . .
C16 C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C16 C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C18 C17 C16 118.8(2) . .
C18 C17 C17A 119.7(3) . .
C16 C17 C17A 121.5(2) . .
C17 C17A H17A 109.5 . .
C17 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C17 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C17 C18 C19 122.3(2) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C18 C19 C14 118.8(2) . .
C18 C19 N5 123.5(2) . .
C14 C19 N5 117.6(2) . .
N5 C20 C21 120.7(2) . .
N5 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
N6 C21 C22 107.3(2) . .
N6 C21 C20 121.5(2) . .
C22 C21 C20 131.3(3) . .
C21 C22 C23 107.3(2) . .
C21 C22 H22 126.4 . .
C23 C22 H22 126.4 . .
C24 C23 C22 108.4(2) . .
C24 C23 H23 125.8 . .
C22 C23 H23 125.8 . .
N6 C24 C23 107.0(2) . .
N6 C24 C25 122.2(2) . .
C23 C24 C25 130.8(2) . .
C28 C25 C24 109.1(2) . .
C28 C25 C26 109.2(2) . .
C24 C25 C26 109.0(2) . .
C28 C25 C27 109.8(2) . .
C24 C25 C27 110.2(2) . .
C26 C25 C27 109.5(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N7 C28 C29 106.8(2) . .
N7 C28 C25 122.2(2) . .
C29 C28 C25 131.0(2) . .
C28 C29 C30 107.9(2) . .
C28 C29 H29 126.1 . .
C30 C29 H29 126.1 . .
C31 C30 C29 107.7(2) . .
C31 C30 H30 126.1 . .
C29 C30 H30 126.1 . .
C30 C31 N7 107.5(2) . .
C30 C31 C32 132.6(3) . .
N7 C31 C32 119.9(2) . .
N8 C32 C31 119.6(2) . .
N8 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C34 C33 C38 118.7(2) . .
C34 C33 N8 124.0(2) . .
C38 C33 N8 117.3(2) . .
C33 C34 C35 122.5(3) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C34 C35 C36 118.5(2) . .
C34 C35 C35A 120.3(3) . .
C36 C35 C35A 121.2(2) . .
C35 C35A H35A 109.5 . .
C35 C35A H35B 109.5 . .
H35A C35A H35B 109.5 . .
C35 C35A H35C 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C37 C36 C35 119.0(2) . .
C37 C36 C36A 120.7(3) . .
C35 C36 C36A 120.3(2) . .
C36 C36A H36A 109.5 . .
C36 C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C36 C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C38 C37 C36 122.0(2) . .
C38 C37 H37 119.0 . .
C36 C37 H37 119.0 . .
C37 C38 C33 119.3(2) . .
C37 C38 N1 121.4(2) . .
C33 C38 N1 119.2(2) . .
C2S C1S C6S 119.9(4) . .
C2S C1S K1 72.8(2) . .
C6S C1S K1 125.8(2) . .
C2S C1S H1S 120.0 . .
C6S C1S H1S 120.0 . .
K1 C1S H1S 73.1 . .
C1S C2S C3S 119.9(4) . .
C1S C2S K1 84.9(2) . .
C3S C2S K1 119.9(3) . .
C1S C2S H2S 120.1 . .
C3S C2S H2S 120.1 . .
K1 C2S H2S 65.8 . .
C2S C3S C4S 120.8(4) . .
C2S C3S H3S 119.6 . .
C4S C3S H3S 119.6 . .
C5S C4S C3S 119.5(4) . .
C5S C4S H4S 120.3 . .
C3S C4S H4S 120.3 . .
C6S C5S C4S 118.9(4) . .
C6S C5S H5S 120.5 . .
C4S C5S H5S 120.5 . .
C5S C6S C1S 121.0(4) . .
C5S C6S H6S 119.5 . .
C1S C6S H6S 119.5 . .
C12S C7S C8S 122.3(7) . .
C12S C7S H7S 118.8 . .
C8S C7S H7S 118.8 . .
C9S C8S C7S 122.0(7) . .
C9S C8S H8S 119.0 . .
C7S C8S H8S 119.0 . .
C8S C9S C10S 118.0(9) . .
C8S C9S H9S 121.0 . .
C10S C9S H9S 121.0 . .
C11S C10S C9S 119.0(9) . .
C11S C10S H10S 120.5 . .
C9S C10S H10S 120.5 . .
C12S C11S C10S 120.2(9) . .
C12S C11S H11S 119.9 . .
C10S C11S H11S 119.9 . .
C7S C12S C11S 118.4(8) . .
C7S C12S H12S 120.8 . .
C11S C12S H12S 120.8 . .
C18S C13S C14S 120.0(5) . .
C18S C13S H13S 120.0 . .
C14S C13S H13S 120.0 . .
C15S C14S C13S 120.4(6) . .
C15S C14S H14S 119.8 . .
C13S C14S H14S 119.8 . .
C14S C15S C16S 119.8(6) . .
C14S C15S H15S 120.1 . .
C16S C15S H15S 120.1 . .
C15S C16S C17S 120.9(6) . .
C15S C16S H16S 119.5 . .
C17S C16S H16S 119.5 . .
C16S C17S C18S 120.1(6) . .
C16S C17S H17S 120.0 . .
C18S C17S H17S 120.0 . .
C13S C18S C17S 118.7(6) . .
C13S C18S H18S 120.7 . .
C17S C18S H18S 120.7 . .
C24S C19S C20S 121.5(4) . .
C24S C19S H19S 119.2 . .
C20S C19S H19S 119.2 . .
C19S C20S C21S 119.3(4) . .
C19S C20S H20S 120.3 . .
C21S C20S H20S 120.3 . .
C22S C21S C20S 119.6(4) . .
C22S C21S H21S 120.2 . .
C20S C21S H21S 120.2 . .
C23S C22S C21S 119.0(4) . .
C23S C22S H22S 120.5 . .
C21S C22S H22S 120.5 . .
C22S C23S C24S 121.1(3) . .
C22S C23S H23S 119.5 . .
C24S C23S H23S 119.5 . .
C19S C24S C23S 119.4(3) . .
C19S C24S H24S 120.3 . .
C23S C24S H24S 120.3 . .
C27' C26S C25' 120.3 . .
C27' C26S C25S 140.7 . .
C25' C26S C25S 23.4 . .
C27' C26S C27S 24.1 . .
C25' C26S C27S 97.6 . .
C25S C26S C27S 120.0 . .
C27' C26S H26S 98.0 . .
C25' C26S H26S 141.7 . .
C25S C26S H26S 120.0 . .
C27S C26S H26S 120.0 . .
C26S C25S C30S 120.0 . .
C26S C25S H25S 120.0 . .
C30S C25S H25S 120.0 . .
C26S C27S C28S 120.0 . .
C26S C27S H27S 120.0 . .
C28S C27S H27S 120.0 . .
C29S C28S C27S 120.0 . .
C29S C28S H28S 120.0 . .
C27S C28S H28S 120.0 . .
C30S C29S C28S 120.0 . .
C30S C29S H29S 120.0 . .
C28S C29S H29S 120.0 . .
C29S C30S C25S 120.0 . .
C29S C30S H30S 120.0 . .
C25S C30S H30S 120.0 . .
C30' C29' C28' 121.8 . .
C30' C29' H29' 119.1 . .
C28' C29' H29' 119.1 . .
C29' C28' C27' 118.0 . .
C29' C28' H28' 121.0 . .
C27' C28' H28' 121.0 . .
C26S C27' C28' 119.7 . .
C26S C27' H27' 120.2 . .
C28' C27' H27' 120.2 . .
C29' C30' C25' 112.8 . .
C29' C30' H30' 123.6 . .
C25' C30' H30' 123.6 . .
C26S C25' C30' 127.1 . .
C26S C25' H25S 93.7 . .
C30' C25' H25S 137.1 . .
C26S C25' H25' 116.4 . .
C30' C25' H25' 116.4 . .
H25S C25' H25' 26.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.7956(16) .
U1 O2 1.8027(16) .
U1 O3 2.1864(18) .
U1 N2 2.476(2) .
U1 N3 2.504(2) .
U1 N1 2.531(2) .
U1 N4 2.603(2) .
U1 K1 3.7853(11) .
U1 K1 4.1084(11) 2_666
K1 O3 2.6609(19) .
K1 O2 2.8130(19) .
K1 O2 2.8382(17) 2_666
K1 C12 3.007(2) 2_666
K1 C11 3.081(3) 2_666
K1 C15 3.109(3) .
K1 N3 3.133(2) 2_666
K1 C10 3.229(3) 2_666
K1 C9 3.261(2) 2_666
K1 C14 3.367(2) .
K1 C2S 3.373(4) .
K1 C1S 3.516(4) .
O2 K1 2.8382(18) 2_666
O3 H3A 0.9300 .
N1 C1 1.298(3) .
N1 C38 1.428(3) .
N2 C5 1.356(3) .
N2 C2 1.390(3) .
N3 C9 1.356(3) .
N3 C12 1.387(3) .
N3 K1 3.133(2) 2_666
N4 C13 1.298(3) .
N4 C14 1.420(3) .
N5 C20 1.279(3) .
N5 C19 1.405(3) .
N6 C24 1.363(3) .
N6 C21 1.373(3) .
N6 H6 0.8600 .
N7 C28 1.368(3) .
N7 C31 1.377(3) .
N7 H7 0.8600 .
N8 C32 1.278(4) .
N8 C33 1.409(3) .
C1 C2 1.407(4) .
C1 H1 0.9300 .
C2 C3 1.392(4) .
C3 C4 1.384(4) .
C3 H3 0.9300 .
C4 C5 1.405(4) .
C4 H4 0.9300 .
C5 C6 1.517(3) .
C6 C9 1.517(3) .
C6 C7 1.533(4) .
C6 C8 1.547(3) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.412(3) .
C9 K1 3.261(2) 2_666
C10 C11 1.391(4) .
C10 K1 3.229(3) 2_666
C10 H10 0.9300 .
C11 C12 1.399(3) .
C11 K1 3.081(3) 2_666
C11 H11 0.9300 .
C12 C13 1.413(4) .
C12 K1 3.007(2) 2_666
C13 H13 0.9300 .
C14 C15 1.394(3) .
C14 C19 1.402(3) .
C15 C16 1.389(4) .
C15 H15 0.9300 .
C16 C17 1.403(4) .
C16 C16A 1.511(4) .
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9600 .
C17 C18 1.389(4) .
C17 C17A 1.510(4) .
C17A H17A 0.9600 .
C17A H17B 0.9600 .
C17A H17C 0.9600 .
C18 C19 1.391(4) .
C18 H18 0.9300 .
C20 C21 1.433(4) .
C20 H20 0.9300 .
C21 C22 1.380(4) .
C22 C23 1.400(4) .
C22 H22 0.9300 .
C23 C24 1.378(4) .
C23 H23 0.9300 .
C24 C25 1.516(4) .
C25 C28 1.511(3) .
C25 C26 1.533(3) .
C25 C27 1.537(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.391(4) .
C29 C30 1.407(4) .
C29 H29 0.9300 .
C30 C31 1.372(4) .
C30 H30 0.9300 .
C31 C32 1.431(4) .
C32 H32 0.9300 .
C33 C34 1.386(4) .
C33 C38 1.397(4) .
C34 C35 1.391(4) .
C34 H34 0.9300 .
C35 C36 1.404(4) .
C35 C35A 1.504(4) .
C35A H35A 0.9600 .
C35A H35B 0.9600 .
C35A H35C 0.9600 .
C36 C37 1.389(4) .
C36 C36A 1.512(4) .
C36A H36A 0.9600 .
C36A H36B 0.9600 .
C36A H36C 0.9600 .
C37 C38 1.389(3) .
C37 H37 0.9300 .
C1S C2S 1.338(6) .
C1S C6S 1.369(5) .
C1S H1S 0.9300 .
C2S C3S 1.362(6) .
C2S H2S 0.9300 .
C3S C4S 1.370(7) .
C3S H3S 0.9300 .
C4S C5S 1.365(7) .
C4S H4S 0.9300 .
C5S C6S 1.363(6) .
C5S H5S 0.9300 .
C6S H6S 0.9300 .
C7S C12S 1.308(8) .
C7S C8S 1.321(9) .
C7S H7S 0.9300 .
C8S C9S 1.301(10) .
C8S H8S 0.9300 .
C9S C10S 1.376(15) .
C9S H9S 0.9300 .
C10S C11S 1.369(16) .
C10S H10S 0.9300 .
C11S C12S 1.337(12) .
C11S H11S 0.9300 .
C12S H12S 0.9300 .
C13S C18S 1.327(9) .
C13S C14S 1.363(10) .
C13S H13S 0.9300 .
C14S C15S 1.317(8) .
C14S H14S 0.9300 .
C15S C16S 1.319(8) .
C15S H15S 0.9300 .
C16S C17S 1.335(7) .
C16S H16S 0.9300 .
C17S C18S 1.358(9) .
C17S H17S 0.9300 .
C18S H18S 0.9300 .
C19S C24S 1.337(6) .
C19S C20S 1.364(7) .
C19S H19S 0.9300 .
C20S C21S 1.383(6) .
C20S H20S 0.9300 .
C21S C22S 1.379(6) .
C21S H21S 0.9300 .
C22S C23S 1.365(5) .
C22S H22S 0.9300 .
C23S C24S 1.371(5) .
C23S H23S 0.9300 .
C24S H24S 0.9300 .
C26S C27' 1.2891 .
C26S C25' 1.3041 .
C26S C25S 1.3900 .
C26S C27S 1.3900 .
C26S H26S 0.9300 .
C25S C30S 1.3900 .
C25S H25S 0.9300 .
C27S C28S 1.3900 .
C27S H27S 0.9300 .
C28S C29S 1.3900 .
C28S H28S 0.9300 .
C29S C30S 1.3900 .
C29S H29S 0.9300 .
C30S H30S 0.9300 .
C29' C30' 1.3607 .
C29' C28' 1.4127 .
C29' H29' 0.9300 .
C28' C27' 1.4201 .
C28' H28' 0.9300 .
C27' H27' 0.9300 .
C30' C25' 1.3998 .
C30' H30' 0.9300 .
C25' H25S 1.4636 .
C25' H25' 0.9300 .
