#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015303.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_7015303
loop_
_publ_author_name
'Redmond, Michael P.'
'Cornet, Stephanie M.'
'Woodall, Sean D.'
'Whittaker, Daniel'
'Collison, David'
'Helliwell, Madeleine'
'Natrajan, Louise S.'
_publ_section_title
;
 Probing the local coordination environment and nuclearity of
 uranyl(VI) complexes in non-aqueous media by emission spectroscopy.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3914
_journal_page_last               3926
_journal_paper_doi               10.1039/c0dt01464h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C66 H73 N2 O7 P5 U, 0.5(C4 H10 O)'
_chemical_formula_sum            'C68 H78 N2 O7.5 P5 U'
_chemical_formula_weight         1436.20
_chemical_name_common            'Compound 5'
_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                96.380(5)
_cell_angle_beta                 92.738(5)
_cell_angle_gamma                110.122(5)
_cell_formula_units_Z            2
_cell_length_a                   9.849(5)
_cell_length_b                   13.004(5)
_cell_length_c                   26.892(5)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.27
_cell_volume                     3200(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25835
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+0.3871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                11156
_reflns_number_total             12910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01464h.txt
_cod_data_source_block           z:\s2793\work\s2793abs
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68 H78 N2 O7.50 P5 U'
_cod_database_code               7015303
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 0.707808(19) 0.307609(14) 0.742014(7) 0.01249(6) Uani 1 1 d . . .
P1 P 0.89752(14) 0.34331(10) 0.86570(4) 0.0162(3) Uani 1 1 d . . .
P2 P 0.87025(14) 0.53606(10) 0.84181(5) 0.0180(3) Uani 1 1 d . . .
P3 P 0.57911(13) 0.45685(10) 0.65721(5) 0.0151(3) Uani 1 1 d . . .
P4 P 0.57194(13) 0.25713(10) 0.61004(5) 0.0159(3) Uani 1 1 d . . .
P5 P 0.68684(13) 0.00702(9) 0.73208(5) 0.0145(3) Uani 1 1 d . . .
O1 O 0.7815(3) 0.2780(2) 0.82373(12) 0.0191(7) Uani 1 1 d . . .
O2 O 0.7685(4) 0.4775(3) 0.79537(12) 0.0214(8) Uani 1 1 d . . .
O3 O 0.6926(3) 0.4503(2) 0.69531(11) 0.0169(7) Uani 1 1 d . . .
O4 O 0.6235(3) 0.2208(3) 0.65664(12) 0.0198(7) Uani 1 1 d . . .
O5 O 0.6794(3) 0.1217(2) 0.73958(11) 0.0149(7) Uani 1 1 d . . .
O6 O 0.5266(3) 0.2771(3) 0.75719(12) 0.0198(7) Uani 1 1 d . . .
O7 O 0.8895(3) 0.3384(3) 0.72679(12) 0.0202(7) Uani 1 1 d . . .
N1 N 0.9698(4) 0.4736(3) 0.86366(14) 0.0172(9) Uani 1 1 d . . .
N2 N 0.4995(4) 0.3497(3) 0.61716(14) 0.0171(9) Uani 1 1 d . . .
C1 C 1.0437(5) 0.2902(4) 0.86569(17) 0.0170(10) Uani 1 1 d . . .
C2 C 1.1600(6) 0.3356(4) 0.8376(2) 0.0288(12) Uani 1 1 d . . .
H2 H 1.1655 0.3971 0.8219 0.035 Uiso 1 1 calc R . .
C3 C 1.2671(6) 0.2896(5) 0.8328(2) 0.0361(14) Uani 1 1 d . . .
H3 H 1.3443 0.3197 0.8139 0.043 Uiso 1 1 calc R . .
C4 C 1.2587(6) 0.1989(5) 0.8561(2) 0.0409(16) Uani 1 1 d . . .
H4 H 1.3308 0.1681 0.8530 0.049 Uiso 1 1 calc R . .
C5 C 1.1445(7) 0.1532(5) 0.8842(2) 0.0415(16) Uani 1 1 d . . .
H5 H 1.1400 0.0922 0.9000 0.050 Uiso 1 1 calc R . .
C6 C 1.0367(6) 0.1987(4) 0.8886(2) 0.0288(12) Uani 1 1 d . . .
H6 H 0.9591 0.1674 0.9071 0.035 Uiso 1 1 calc R . .
C7 C 0.8145(5) 0.3168(4) 0.92381(17) 0.0169(10) Uani 1 1 d . . .
C8 C 0.6695(6) 0.2533(4) 0.9231(2) 0.0303(13) Uani 1 1 d . . .
H8 H 0.6152 0.2196 0.8927 0.036 Uiso 1 1 calc R . .
C9 C 0.6050(6) 0.2398(5) 0.9677(2) 0.0407(16) Uani 1 1 d . . .
H9 H 0.5077 0.1959 0.9671 0.049 Uiso 1 1 calc R . .
C10 C 0.6829(6) 0.2902(5) 1.0126(2) 0.0376(15) Uani 1 1 d . . .
H10 H 0.6386 0.2804 1.0424 0.045 Uiso 1 1 calc R . .
C11 C 0.8260(6) 0.3553(5) 1.0139(2) 0.0312(13) Uani 1 1 d . . .
H11 H 0.8787 0.3914 1.0443 0.037 Uiso 1 1 calc R . .
C12 C 0.8912(6) 0.3668(5) 0.96963(19) 0.0283(12) Uani 1 1 d . . .
H12 H 0.9893 0.4092 0.9706 0.034 Uiso 1 1 calc R . .
C13 C 0.7608(5) 0.5668(4) 0.88913(18) 0.0201(11) Uani 1 1 d . . .
C14 C 0.6120(6) 0.5142(5) 0.8835(2) 0.0407(15) Uani 1 1 d . . .
H14 H 0.5681 0.4671 0.8541 0.049 Uiso 1 1 calc R . .
C15 C 0.5278(7) 0.5306(6) 0.9208(3) 0.0549(19) Uani 1 1 d . . .
H15 H 0.4276 0.4948 0.9163 0.066 Uiso 1 1 calc R . .
C16 C 0.5904(8) 0.5993(5) 0.9644(2) 0.0435(16) Uani 1 1 d . . .
H16 H 0.5331 0.6090 0.9897 0.052 Uiso 1 1 calc R . .
C17 C 0.7362(7) 0.6533(6) 0.9706(2) 0.0524(19) Uani 1 1 d . . .
H17 H 0.7788 0.7011 0.9999 0.063 Uiso 1 1 calc R . .
C18 C 0.8212(7) 0.6372(6) 0.9332(2) 0.0467(18) Uani 1 1 d . . .
H18 H 0.9211 0.6746 0.9377 0.056 Uiso 1 1 calc R . .
C19 C 0.9882(5) 0.6680(4) 0.82783(18) 0.0193(11) Uani 1 1 d . . .
C20 C 1.1142(6) 0.7322(4) 0.8571(2) 0.0342(14) Uani 1 1 d . . .
H20 H 1.1463 0.7047 0.8840 0.041 Uiso 1 1 calc R . .
C21 C 1.1933(6) 0.8372(5) 0.8468(2) 0.0369(14) Uani 1 1 d . . .
H21 H 1.2770 0.8801 0.8672 0.044 Uiso 1 1 calc R . .
C22 C 1.1489(6) 0.8781(4) 0.8069(2) 0.0320(13) Uani 1 1 d . . .
H22 H 1.2011 0.9491 0.8004 0.038 Uiso 1 1 calc R . .
C23 C 1.0266(6) 0.8133(5) 0.7763(2) 0.0347(14) Uani 1 1 d . . .
H23 H 0.9975 0.8397 0.7485 0.042 Uiso 1 1 calc R . .
C24 C 0.9466(5) 0.7085(4) 0.7869(2) 0.0254(12) Uani 1 1 d . . .
H24 H 0.8639 0.6653 0.7661 0.030 Uiso 1 1 calc R . .
C25 C 0.4412(5) 0.4909(4) 0.68974(18) 0.0189(11) Uani 1 1 d . . .
C26 C 0.4713(6) 0.5369(4) 0.74012(18) 0.0217(11) Uani 1 1 d . . .
H26 H 0.5632 0.5526 0.7563 0.026 Uiso 1 1 calc R . .
C27 C 0.3643(6) 0.5592(4) 0.7661(2) 0.0266(12) Uani 1 1 d . . .
H27 H 0.3844 0.5899 0.7997 0.032 Uiso 1 1 calc R . .
C28 C 0.2279(6) 0.5361(4) 0.7422(2) 0.0294(13) Uani 1 1 d . . .
H28 H 0.1564 0.5514 0.7597 0.035 Uiso 1 1 calc R . .
C29 C 0.1972(6) 0.4904(4) 0.6923(2) 0.0318(13) Uani 1 1 d . . .
H29 H 0.1053 0.4751 0.6762 0.038 Uiso 1 1 calc R . .
C30 C 0.3038(5) 0.4673(4) 0.6662(2) 0.0233(11) Uani 1 1 d . . .
H30 H 0.2828 0.4358 0.6327 0.028 Uiso 1 1 calc R . .
C31 C 0.6667(5) 0.5709(4) 0.62331(17) 0.0160(10) Uani 1 1 d . . .
C32 C 0.8006(5) 0.6506(4) 0.64198(19) 0.0207(11) Uani 1 1 d . . .
H32 H 0.8452 0.6454 0.6724 0.025 Uiso 1 1 calc R . .
C33 C 0.8672(6) 0.7364(4) 0.6159(2) 0.0283(12) Uani 1 1 d . . .
H33 H 0.9566 0.7889 0.6288 0.034 Uiso 1 1 calc R . .
C34 C 0.8024(6) 0.7455(4) 0.5709(2) 0.0293(13) Uani 1 1 d . . .
H34 H 0.8474 0.8042 0.5535 0.035 Uiso 1 1 calc R . .
C35 C 0.6710(6) 0.6673(5) 0.5517(2) 0.0300(13) Uani 1 1 d . . .
H35 H 0.6275 0.6729 0.5212 0.036 Uiso 1 1 calc R . .
C36 C 0.6032(5) 0.5804(4) 0.57767(18) 0.0210(11) Uani 1 1 d . . .
H36 H 0.5143 0.5278 0.5644 0.025 Uiso 1 1 calc R . .
C37 C 0.7251(5) 0.2986(4) 0.57245(18) 0.0176(10) Uani 1 1 d . . .
C38 C 0.7099(6) 0.3341(4) 0.52614(18) 0.0233(11) Uani 1 1 d . . .
H38 H 0.6209 0.3367 0.5145 0.028 Uiso 1 1 calc R . .
C39 C 0.8268(6) 0.3655(4) 0.4973(2) 0.0286(13) Uani 1 1 d . . .
H39 H 0.8161 0.3896 0.4665 0.034 Uiso 1 1 calc R . .
C40 C 0.9591(6) 0.3611(4) 0.5142(2) 0.0293(13) Uani 1 1 d . . .
H40 H 1.0368 0.3805 0.4946 0.035 Uiso 1 1 calc R . .
C41 C 0.9753(5) 0.3282(4) 0.5600(2) 0.0276(12) Uani 1 1 d . . .
H41 H 1.0650 0.3267 0.5716 0.033 Uiso 1 1 calc R . .
C42 C 0.8598(5) 0.2970(4) 0.58962(19) 0.0211(11) Uani 1 1 d . . .
H42 H 0.8725 0.2751 0.6207 0.025 Uiso 1 1 calc R . .
C43 C 0.4367(5) 0.1404(4) 0.57208(17) 0.0185(10) Uani 1 1 d . . .
C44 C 0.3098(5) 0.1486(4) 0.55089(19) 0.0245(12) Uani 1 1 d . . .
H44 H 0.2941 0.2154 0.5560 0.029 Uiso 1 1 calc R . .
C45 C 0.2073(6) 0.0583(5) 0.5225(2) 0.0341(14) Uani 1 1 d . . .
H45 H 0.1228 0.0644 0.5084 0.041 Uiso 1 1 calc R . .
C46 C 0.2294(7) -0.0422(4) 0.51463(19) 0.0354(15) Uani 1 1 d . . .
H46 H 0.1601 -0.1031 0.4954 0.043 Uiso 1 1 calc R . .
C47 C 0.3544(7) -0.0503(4) 0.5356(2) 0.0385(15) Uani 1 1 d . . .
H47 H 0.3696 -0.1173 0.5306 0.046 Uiso 1 1 calc R . .
C48 C 0.4583(6) 0.0402(4) 0.56417(19) 0.0293(13) Uani 1 1 d . . .
H48 H 0.5429 0.0338 0.5781 0.035 Uiso 1 1 calc R . .
C49 C 0.8529(5) 0.0095(4) 0.70425(17) 0.0164(10) Uani 1 1 d . . .
H49 H 0.8585 -0.0647 0.7018 0.020 Uiso 1 1 calc R . .
C50 C 0.9858(5) 0.0911(4) 0.73809(18) 0.0210(11) Uani 1 1 d . . .
H50A H 0.9721 0.1614 0.7456 0.025 Uiso 1 1 calc R . .
H50B H 0.9930 0.0626 0.7696 0.025 Uiso 1 1 calc R . .
C51 C 1.1264(5) 0.1094(4) 0.71342(19) 0.0266(12) Uani 1 1 d . . .
H51A H 1.1454 0.0407 0.7088 0.032 Uiso 1 1 calc R . .
H51B H 1.2063 0.1636 0.7352 0.032 Uiso 1 1 calc R . .
C52 C 1.1177(5) 0.1495(4) 0.6629(2) 0.0280(12) Uani 1 1 d . . .
H52A H 1.1036 0.2200 0.6676 0.034 Uiso 1 1 calc R . .
H52B H 1.2082 0.1600 0.6477 0.034 Uiso 1 1 calc R . .
C53 C 0.9930(5) 0.0663(4) 0.6281(2) 0.0287(12) Uani 1 1 d . . .
H53A H 1.0121 -0.0020 0.6210 0.034 Uiso 1 1 calc R . .
H53B H 0.9866 0.0948 0.5966 0.034 Uiso 1 1 calc R . .
C54 C 0.8489(5) 0.0423(4) 0.65116(18) 0.0203(11) Uani 1 1 d . . .
H54A H 0.7747 -0.0170 0.6295 0.024 Uiso 1 1 calc R . .
H54B H 0.8218 0.1075 0.6526 0.024 Uiso 1 1 calc R . .
C55 C 0.5331(5) -0.0790(4) 0.68913(17) 0.0157(10) Uani 1 1 d . . .
H55 H 0.5398 -0.0398 0.6597 0.019 Uiso 1 1 calc R . .
C56 C 0.5256(5) -0.1959(4) 0.66783(18) 0.0201(11) Uani 1 1 d . . .
H56A H 0.6163 -0.1921 0.6542 0.024 Uiso 1 1 calc R . .
H56B H 0.5115 -0.2419 0.6946 0.024 Uiso 1 1 calc R . .
C57 C 0.4006(5) -0.2471(4) 0.62674(19) 0.0240(12) Uani 1 1 d . . .
H57A H 0.3929 -0.3226 0.6155 0.029 Uiso 1 1 calc R . .
H57B H 0.4216 -0.2062 0.5983 0.029 Uiso 1 1 calc R . .
C58 C 0.2561(5) -0.2471(4) 0.6445(2) 0.0289(13) Uani 1 1 d . . .
H58A H 0.2274 -0.2972 0.6693 0.035 Uiso 1 1 calc R . .
H58B H 0.1822 -0.2737 0.6162 0.035 Uiso 1 1 calc R . .
C59 C 0.2653(5) -0.1318(4) 0.66724(19) 0.0238(11) Uani 1 1 d . . .
H59A H 0.2810 -0.0840 0.6412 0.029 Uiso 1 1 calc R . .
H59B H 0.1740 -0.1360 0.6806 0.029 Uiso 1 1 calc R . .
C60 C 0.3882(5) -0.0825(4) 0.70906(19) 0.0218(11) Uani 1 1 d . . .
H60A H 0.3688 -0.1268 0.7364 0.026 Uiso 1 1 calc R . .
H60B H 0.3940 -0.0083 0.7219 0.026 Uiso 1 1 calc R . .
C61 C 0.6908(5) -0.0411(4) 0.79239(17) 0.0178(10) Uani 1 1 d . . .
H61 H 0.7898 -0.0025 0.8083 0.021 Uiso 1 1 calc R . .
C62 C 0.6639(6) -0.1647(4) 0.79115(19) 0.0248(12) Uani 1 1 d . . .
H62A H 0.5645 -0.2071 0.7779 0.030 Uiso 1 1 calc R . .
H62B H 0.7279 -0.1853 0.7690 0.030 Uiso 1 1 calc R . .
C63 C 0.6904(6) -0.1921(5) 0.8434(2) 0.0353(14) Uani 1 1 d . . .
H63A H 0.6706 -0.2708 0.8418 0.042 Uiso 1 1 calc R . .
H63B H 0.7914 -0.1535 0.8559 0.042 Uiso 1 1 calc R . .
C64 C 0.5934(6) -0.1582(4) 0.8790(2) 0.0332(13) Uani 1 1 d . . .
H64A H 0.4928 -0.2029 0.8684 0.040 Uiso 1 1 calc R . .
H64B H 0.6157 -0.1723 0.9126 0.040 Uiso 1 1 calc R . .
C65 C 0.6130(6) -0.0373(4) 0.88043(19) 0.0288(12) Uani 1 1 d . . .
H65A H 0.7101 0.0076 0.8952 0.035 Uiso 1 1 calc R . .
H65B H 0.5442 -0.0203 0.9015 0.035 Uiso 1 1 calc R . .
C66 C 0.5904(6) -0.0081(4) 0.82791(18) 0.0247(12) Uani 1 1 d . . .
H66A H 0.6105 0.0708 0.8299 0.030 Uiso 1 1 calc R . .
H66B H 0.4900 -0.0463 0.8146 0.030 Uiso 1 1 calc R . .
O1S O 0.0756(7) 1.0186(6) 1.0021(3) 0.088(2) Uani 0.50 1 d P . .
C1S C 0.0756(7) 1.0186(6) 1.0021(3) 0.088(2) Uani 0.50 1 d P . .
C2S C 0.1279(11) 0.9327(7) 0.9822(3) 0.079(3) Uani 1 1 d . . .
C3S C 0.2805(18) 0.9815(13) 0.9796(5) 0.065(4) Uani 0.50 1 d P . .
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
O6 U1 O7 179.90(17) . . ?
O6 U1 O5 89.78(13) . . ?
O7 U1 O5 90.32(12) . . ?
O6 U1 O2 87.89(13) . . ?
O7 U1 O2 92.04(13) . . ?
O5 U1 O2 144.17(11) . . ?
O6 U1 O1 91.31(13) . . ?
O7 U1 O1 88.74(13) . . ?
O5 U1 O1 71.50(10) . . ?
O2 U1 O1 72.81(10) . . ?
O6 U1 O3 91.42(13) . . ?
O7 U1 O3 88.48(13) . . ?
O5 U1 O3 146.46(11) . . ?
O2 U1 O3 69.36(11) . . ?
O1 U1 O3 141.93(10) . . ?
O6 U1 O4 90.57(13) . . ?
O7 U1 O4 89.44(13) . . ?
O5 U1 O4 72.89(10) . . ?
O2 U1 O4 142.85(11) . . ?
O1 U1 O4 144.34(11) . . ?
O3 U1 O4 73.58(10) . . ?
O1 P1 N1 116.20(19) . . ?
O1 P1 C1 109.7(2) . . ?
N1 P1 C1 106.4(2) . . ?
O1 P1 C7 106.2(2) . . ?
N1 P1 C7 111.0(2) . . ?
C1 P1 C7 107.0(2) . . ?
O2 P2 N1 116.90(19) . . ?
O2 P2 C19 108.1(2) . . ?
N1 P2 C19 108.0(2) . . ?
O2 P2 C13 107.0(2) . . ?
N1 P2 C13 110.5(2) . . ?
C19 P2 C13 105.8(2) . . ?
O3 P3 N2 117.23(19) . . ?
O3 P3 C25 109.1(2) . . ?
N2 P3 C25 107.7(2) . . ?
O3 P3 C31 107.3(2) . . ?
N2 P3 C31 108.2(2) . . ?
C25 P3 C31 106.9(2) . . ?
O4 P4 N2 118.09(19) . . ?
O4 P4 C43 109.9(2) . . ?
N2 P4 C43 105.0(2) . . ?
O4 P4 C37 106.9(2) . . ?
N2 P4 C37 111.0(2) . . ?
C43 P4 C37 105.2(2) . . ?
O5 P5 C61 109.1(2) . . ?
O5 P5 C55 107.39(19) . . ?
C61 P5 C55 113.6(2) . . ?
O5 P5 C49 110.35(19) . . ?
C61 P5 C49 107.7(2) . . ?
C55 P5 C49 108.7(2) . . ?
P1 O1 U1 135.88(18) . . ?
P2 O2 U1 137.14(18) . . ?
P3 O3 U1 133.27(18) . . ?
P4 O4 U1 134.52(18) . . ?
P5 O5 U1 168.63(19) . . ?
P2 N1 P1 118.2(2) . . ?
P4 N2 P3 118.0(2) . . ?
C6 C1 C2 119.2(5) . . ?
C6 C1 P1 121.5(4) . . ?
C2 C1 P1 119.0(4) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.4(5) . . ?
C8 C7 P1 120.6(4) . . ?
C12 C7 P1 120.8(4) . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 117.5(5) . . ?
C14 C13 P2 120.1(4) . . ?
C18 C13 P2 122.3(4) . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.4(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 118.5(5) . . ?
C24 C19 P2 117.9(4) . . ?
C20 C19 P2 123.6(4) . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.8(5) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 119.4(5) . . ?
C30 C25 P3 121.1(4) . . ?
C26 C25 P3 119.4(4) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.5(5) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 P3 120.7(4) . . ?
C32 C31 P3 120.9(4) . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.5(5) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 118.9(5) . . ?
C42 C37 P4 120.7(4) . . ?
C38 C37 P4 120.4(4) . . ?
C39 C38 C37 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 121.1(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C37 C42 C41 119.7(5) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C48 C43 C44 119.1(5) . . ?
C48 C43 P4 119.7(4) . . ?
C44 C43 P4 121.2(4) . . ?
C45 C44 C43 120.3(5) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 119.3(5) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 111.2(4) . . ?
C54 C49 P5 109.4(3) . . ?
C50 C49 P5 109.6(3) . . ?
C54 C49 H49 108.9 . . ?
C50 C49 H49 108.9 . . ?
P5 C49 H49 108.9 . . ?
C51 C50 C49 112.1(4) . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 111.0(4) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 110.5(4) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 111.8(4) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C49 113.5(4) . . ?
C53 C54 H54A 108.9 . . ?
C49 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C49 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C56 C55 C60 110.5(4) . . ?
C56 C55 P5 118.9(3) . . ?
C60 C55 P5 112.1(3) . . ?
C56 C55 H55 104.6 . . ?
C60 C55 H55 104.6 . . ?
P5 C55 H55 104.6 . . ?
C57 C56 C55 110.2(4) . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 112.5(4) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 C59 111.7(4) . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.3(4) . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 110.2(4) . . ?
C59 C60 H60A 109.6 . . ?
C55 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C55 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
C62 C61 C66 109.4(4) . . ?
C62 C61 P5 116.0(3) . . ?
C66 C61 P5 113.0(3) . . ?
C62 C61 H61 105.8 . . ?
C66 C61 H61 105.8 . . ?
P5 C61 H61 105.8 . . ?
C63 C62 C61 111.0(4) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C64 C63 C62 110.4(4) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 111.8(4) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 107.9 . . ?
C64 C65 C66 111.7(4) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C61 110.7(4) . . ?
C65 C66 H66A 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C1S O1S O1S 0.0(6) 2_577 2_577 ?
C1S O1S C2S 111.3(9) 2_577 . ?
O1S O1S C2S 111.3(9) 2_577 . ?
C3S C2S O1S 108.0(9) . . ?
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 O6 1.769(3) . ?
U1 O7 1.773(3) . ?
U1 O5 2.329(3) . ?
U1 O2 2.367(3) . ?
U1 O1 2.394(3) . ?
U1 O3 2.395(3) . ?
U1 O4 2.415(3) . ?
P1 O1 1.515(3) . ?
P1 N1 1.604(4) . ?
P1 C1 1.798(5) . ?
P1 C7 1.810(5) . ?
P2 O2 1.513(3) . ?
P2 N1 1.602(4) . ?
P2 C19 1.802(5) . ?
P2 C13 1.804(5) . ?
P3 O3 1.510(3) . ?
P3 N2 1.597(4) . ?
P3 C25 1.802(5) . ?
P3 C31 1.809(5) . ?
P4 O4 1.512(3) . ?
P4 N2 1.596(4) . ?
P4 C43 1.804(5) . ?
P4 C37 1.815(5) . ?
P5 O5 1.510(3) . ?
P5 C61 1.806(5) . ?
P5 C55 1.805(5) . ?
P5 C49 1.823(5) . ?
C1 C6 1.383(7) . ?
C1 C2 1.396(7) . ?
C2 C3 1.386(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.379(7) . ?
C7 C12 1.381(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(7) . ?
C13 C18 1.383(7) . ?
C14 C15 1.375(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.376(7) . ?
C19 C20 1.380(7) . ?
C20 C21 1.386(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.384(7) . ?
C25 C26 1.393(7) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.388(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.371(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.392(6) . ?
C37 C38 1.394(7) . ?
C38 C39 1.388(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.387(7) . ?
C43 C44 1.391(7) . ?
C44 C45 1.376(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.372(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.537(6) . ?
C49 C50 1.544(6) . ?
C49 H49 0.9800 . ?
C50 C51 1.520(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.518(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.517(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.522(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.540(6) . ?
C55 C60 1.536(6) . ?
C55 H55 0.9800 . ?
C56 C57 1.524(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.523(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.526(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.522(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.532(6) . ?
C61 C66 1.538(6) . ?
C61 H61 0.9800 . ?
C62 C63 1.520(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.519(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.513(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.528(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
O1S C1S 1.393(13) 2_577 ?
O1S O1S 1.393(13) 2_577 ?
O1S C2S 1.445(10) . ?
C2S C3S 1.425(17) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 P1 O1 U1 17.4(3) . . . . ?
C1 P1 O1 U1 -103.3(3) . . . . ?
C7 P1 O1 U1 141.4(3) . . . . ?
O6 U1 O1 P1 -126.5(3) . . . . ?
O7 U1 O1 P1 53.4(3) . . . . ?
O5 U1 O1 P1 144.2(3) . . . . ?
O2 U1 O1 P1 -39.1(3) . . . . ?
O3 U1 O1 P1 -32.5(4) . . . . ?
O4 U1 O1 P1 140.7(2) . . . . ?
N1 P2 O2 U1 0.6(4) . . . . ?
C19 P2 O2 U1 122.6(3) . . . . ?
C13 P2 O2 U1 -123.8(3) . . . . ?
O6 U1 O2 P2 121.2(3) . . . . ?
O7 U1 O2 P2 -58.9(3) . . . . ?
O5 U1 O2 P2 34.5(4) . . . . ?
O1 U1 O2 P2 29.1(3) . . . . ?
O3 U1 O2 P2 -146.5(3) . . . . ?
O4 U1 O2 P2 -150.7(2) . . . . ?
N2 P3 O3 U1 -39.4(3) . . . . ?
C25 P3 O3 U1 83.3(3) . . . . ?
C31 P3 O3 U1 -161.3(2) . . . . ?
O6 U1 O3 P3 -45.1(3) . . . . ?
O7 U1 O3 P3 135.0(3) . . . . ?
O5 U1 O3 P3 46.7(4) . . . . ?
O2 U1 O3 P3 -132.3(3) . . . . ?
O1 U1 O3 P3 -139.0(2) . . . . ?
O4 U1 O3 P3 45.1(2) . . . . ?
N2 P4 O4 U1 -27.5(3) . . . . ?
C43 P4 O4 U1 -147.8(3) . . . . ?
C37 P4 O4 U1 98.5(3) . . . . ?
O6 U1 O4 P4 81.8(3) . . . . ?
O7 U1 O4 P4 -98.1(3) . . . . ?
O5 U1 O4 P4 171.4(3) . . . . ?
O2 U1 O4 P4 -5.5(4) . . . . ?
O1 U1 O4 P4 174.8(2) . . . . ?
O3 U1 O4 P4 -9.5(2) . . . . ?
C61 P5 O5 U1 126.8(10) . . . . ?
C55 P5 O5 U1 -109.7(10) . . . . ?
C49 P5 O5 U1 8.6(10) . . . . ?
O6 U1 O5 P5 161.0(10) . . . . ?
O7 U1 O5 P5 -19.0(10) . . . . ?
O2 U1 O5 P5 -112.9(10) . . . . ?
O1 U1 O5 P5 -107.5(10) . . . . ?
O3 U1 O5 P5 68.8(10) . . . . ?
O4 U1 O5 P5 70.3(10) . . . . ?
O2 P2 N1 P1 -42.1(3) . . . . ?
C19 P2 N1 P1 -164.2(2) . . . . ?
C13 P2 N1 P1 80.5(3) . . . . ?
O1 P1 N1 P2 33.8(3) . . . . ?
C1 P1 N1 P2 156.2(2) . . . . ?
C7 P1 N1 P2 -87.7(3) . . . . ?
O4 P4 N2 P3 46.4(3) . . . . ?
C43 P4 N2 P3 169.2(2) . . . . ?
C37 P4 N2 P3 -77.5(3) . . . . ?
O3 P3 N2 P4 -16.3(3) . . . . ?
C25 P3 N2 P4 -139.7(3) . . . . ?
C31 P3 N2 P4 105.1(3) . . . . ?
O1 P1 C1 C6 -82.7(4) . . . . ?
N1 P1 C1 C6 150.9(4) . . . . ?
C7 P1 C1 C6 32.1(5) . . . . ?
O1 P1 C1 C2 90.7(4) . . . . ?
N1 P1 C1 C2 -35.8(4) . . . . ?
C7 P1 C1 C2 -154.5(4) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
P1 C1 C2 C3 -173.7(4) . . . . ?
C1 C2 C3 C4 -0.3(8) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
P1 C1 C6 C5 174.0(4) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
O1 P1 C7 C8 -3.7(5) . . . . ?
N1 P1 C7 C8 123.5(4) . . . . ?
C1 P1 C7 C8 -120.8(4) . . . . ?
O1 P1 C7 C12 -178.5(4) . . . . ?
N1 P1 C7 C12 -51.3(5) . . . . ?
C1 P1 C7 C12 64.4(4) . . . . ?
C12 C7 C8 C9 -0.8(8) . . . . ?
P1 C7 C8 C9 -175.7(4) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C9 C10 C11 C12 -1.7(9) . . . . ?
C10 C11 C12 C7 2.0(8) . . . . ?
C8 C7 C12 C11 -0.7(8) . . . . ?
P1 C7 C12 C11 174.2(4) . . . . ?
O2 P2 C13 C14 15.9(5) . . . . ?
N1 P2 C13 C14 -112.4(4) . . . . ?
C19 P2 C13 C14 131.0(4) . . . . ?
O2 P2 C13 C18 -168.1(5) . . . . ?
N1 P2 C13 C18 63.6(5) . . . . ?
C19 P2 C13 C18 -53.0(5) . . . . ?
C18 C13 C14 C15 -0.8(9) . . . . ?
P2 C13 C14 C15 175.4(5) . . . . ?
C13 C14 C15 C16 -0.3(10) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C15 C16 C17 C18 -1.1(10) . . . . ?
C14 C13 C18 C17 0.9(9) . . . . ?
P2 C13 C18 C17 -175.2(5) . . . . ?
C16 C17 C18 C13 0.0(10) . . . . ?
O2 P2 C19 C24 17.9(4) . . . . ?
N1 P2 C19 C24 145.3(4) . . . . ?
C13 P2 C19 C24 -96.5(4) . . . . ?
O2 P2 C19 C20 -165.0(4) . . . . ?
N1 P2 C19 C20 -37.7(5) . . . . ?
C13 P2 C19 C20 80.6(5) . . . . ?
C24 C19 C20 C21 2.9(8) . . . . ?
P2 C19 C20 C21 -174.2(4) . . . . ?
C19 C20 C21 C22 -1.2(9) . . . . ?
C20 C21 C22 C23 -1.3(9) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C20 C19 C24 C23 -2.3(8) . . . . ?
P2 C19 C24 C23 175.0(4) . . . . ?
C22 C23 C24 C19 -0.1(8) . . . . ?
O3 P3 C25 C30 -158.5(4) . . . . ?
N2 P3 C25 C30 -30.3(4) . . . . ?
C31 P3 C25 C30 85.8(4) . . . . ?
O3 P3 C25 C26 18.4(4) . . . . ?
N2 P3 C25 C26 146.7(4) . . . . ?
C31 P3 C25 C26 -97.3(4) . . . . ?
C30 C25 C26 C27 -0.4(7) . . . . ?
P3 C25 C26 C27 -177.4(4) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C29 0.2(8) . . . . ?
C27 C28 C29 C30 0.2(8) . . . . ?
C26 C25 C30 C29 0.8(7) . . . . ?
P3 C25 C30 C29 177.7(4) . . . . ?
C28 C29 C30 C25 -0.7(8) . . . . ?
O3 P3 C31 C36 162.8(4) . . . . ?
N2 P3 C31 C36 35.5(4) . . . . ?
C25 P3 C31 C36 -80.3(4) . . . . ?
O3 P3 C31 C32 -16.2(4) . . . . ?
N2 P3 C31 C32 -143.6(4) . . . . ?
C25 P3 C31 C32 100.7(4) . . . . ?
C36 C31 C32 C33 0.4(7) . . . . ?
P3 C31 C32 C33 179.5(4) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C35 -0.6(8) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C31 0.1(8) . . . . ?
C32 C31 C36 C35 -0.5(7) . . . . ?
P3 C31 C36 C35 -179.6(4) . . . . ?
O4 P4 C37 C42 -2.4(4) . . . . ?
N2 P4 C37 C42 127.7(4) . . . . ?
C43 P4 C37 C42 -119.2(4) . . . . ?
O4 P4 C37 C38 178.5(4) . . . . ?
N2 P4 C37 C38 -51.5(4) . . . . ?
C43 P4 C37 C38 61.7(4) . . . . ?
C42 C37 C38 C39 1.0(7) . . . . ?
P4 C37 C38 C39 -179.8(4) . . . . ?
C37 C38 C39 C40 0.4(7) . . . . ?
C38 C39 C40 C41 -1.6(7) . . . . ?
C39 C40 C41 C42 1.2(8) . . . . ?
C38 C37 C42 C41 -1.4(7) . . . . ?
P4 C37 C42 C41 179.5(4) . . . . ?
C40 C41 C42 C37 0.3(7) . . . . ?
O4 P4 C43 C48 -43.9(5) . . . . ?
N2 P4 C43 C48 -171.9(4) . . . . ?
C37 P4 C43 C48 70.9(4) . . . . ?
O4 P4 C43 C44 135.4(4) . . . . ?
N2 P4 C43 C44 7.5(5) . . . . ?
C37 P4 C43 C44 -109.8(4) . . . . ?
C48 C43 C44 C45 0.0(8) . . . . ?
P4 C43 C44 C45 -179.3(4) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
C45 C46 C47 C48 -0.3(9) . . . . ?
C46 C47 C48 C43 0.3(9) . . . . ?
C44 C43 C48 C47 -0.1(8) . . . . ?
P4 C43 C48 C47 179.2(4) . . . . ?
O5 P5 C49 C54 -64.9(4) . . . . ?
C61 P5 C49 C54 176.1(3) . . . . ?
C55 P5 C49 C54 52.7(4) . . . . ?
O5 P5 C49 C50 57.3(4) . . . . ?
C61 P5 C49 C50 -61.8(4) . . . . ?
C55 P5 C49 C50 174.8(3) . . . . ?
C54 C49 C50 C51 -50.8(5) . . . . ?
P5 C49 C50 C51 -171.8(3) . . . . ?
C49 C50 C51 C52 56.5(5) . . . . ?
C50 C51 C52 C53 -58.8(6) . . . . ?
C51 C52 C53 C54 56.4(6) . . . . ?
C52 C53 C54 C49 -52.2(6) . . . . ?
C50 C49 C54 C53 48.8(5) . . . . ?
P5 C49 C54 C53 169.9(3) . . . . ?
O5 P5 C55 C56 170.3(3) . . . . ?
C61 P5 C55 C56 -69.0(4) . . . . ?
C49 P5 C55 C56 50.9(4) . . . . ?
O5 P5 C55 C60 -58.7(4) . . . . ?
C61 P5 C55 C60 62.0(4) . . . . ?
C49 P5 C55 C60 -178.1(3) . . . . ?
C60 C55 C56 C57 57.0(5) . . . . ?
P5 C55 C56 C57 -171.4(3) . . . . ?
C55 C56 C57 C58 -54.6(6) . . . . ?
C56 C57 C58 C59 53.4(6) . . . . ?
C57 C58 C59 C60 -54.4(6) . . . . ?
C58 C59 C60 C55 57.0(6) . . . . ?
C56 C55 C60 C59 -58.5(5) . . . . ?
P5 C55 C60 C59 166.4(3) . . . . ?
O5 P5 C61 C62 166.7(3) . . . . ?
C55 P5 C61 C62 46.9(4) . . . . ?
C49 P5 C61 C62 -73.5(4) . . . . ?
O5 P5 C61 C66 39.1(4) . . . . ?
C55 P5 C61 C66 -80.7(4) . . . . ?
C49 P5 C61 C66 158.9(3) . . . . ?
C66 C61 C62 C63 -58.5(5) . . . . ?
P5 C61 C62 C63 172.2(4) . . . . ?
C61 C62 C63 C64 57.9(6) . . . . ?
C62 C63 C64 C65 -55.6(6) . . . . ?
C63 C64 C65 C66 54.7(6) . . . . ?
C64 C65 C66 C61 -55.2(6) . . . . ?
C62 C61 C66 C65 56.6(5) . . . . ?
P5 C61 C66 C65 -172.5(3) . . . . ?
C1S O1S C2S C3S 170.1(10) 2_577 . . . ?
O1S O1S C2S C3S 170.1(10) 2_577 . . . ?
