#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323368.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_4323368
loop_
_publ_author_name
'Shanmugaperumal Kannan'
'George Ferguson'
_publ_section_title
;
 Synthesis and Crystal Structure of
 (μ-Malonanilide-O,O')bis[bis(dibenzoylmethanato)dioxouranium(VI)]: A New
 Coordination Mode of the Malonamide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1724
_journal_page_last               1725
_journal_paper_doi               10.1021/ic960626j
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C75 H58 N2 O14 U2 . C H Cl3 '
_chemical_formula_sum            'C76 H59 Cl3 N2 O14 U2'
_chemical_formula_weight         1806.66
_chemical_name_systematic
;
Bis[uranylbis(dibenzoylmethanato)]malonyldianilide 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             'May 7, 1996'
_audit_creation_method
'from NRCVAX CIF routine and SHELXL93 with Word-Perfect Macro PREPSHEL'
_audit_update_record             '   May 7, 1996  Assembled, pass-1'
_cell_angle_alpha                102.467(12)
_cell_angle_beta                 90.700(11)
_cell_angle_gamma                91.701(8)
_cell_formula_units_Z            2
_cell_length_a                   10.5801(8)
_cell_length_b                   17.732(2)
_cell_length_c                   19.309(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      14.20
_cell_measurement_theta_min      10.25
_cell_volume                     3534.9(9)
_computing_cell_refinement       'Enraf-Nonius SET4 and CELDIM'
_computing_data_collection       'Enraf-Nonius CAD4 (Enraf-Nonius 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1994a) and PLUTON (Spek 1994b)'
_computing_publication_material  'NRCVAX94, SHELXL93  and WordPerfect'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson Heavy-atom Method'
_diffrn_ambient_temperature      294(1)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12391
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.755
_exptl_absorpt_correction_T_max  0.4818
_exptl_absorpt_correction_T_min  0.2217
_exptl_absorpt_correction_type   'integration from crystal shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.900
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_hydrogen_treatment
'riding (SHELXL defaults, C-H 0.93 to 0.98, N-H 0.86\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      0.896
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1095
_refine_ls_wR_factor_obs         0.0936
_reflns_number_observed          5830
_reflns_number_total             12391
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ic960626j.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3534.8(8)
_cod_database_code               4323368
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
U1 U 0.22752(4) 0.27824(3) 0.00165(2) 0.05425(15) Uani 1 d . .
U2 U 0.08386(4) 0.27426(3) 0.40296(2) 0.0592(2) Uani 1 d . .
O11 O 0.4195(7) 0.2385(5) -0.0501(4) 0.084(3) Uani 1 d . .
O12 O 0.3022(7) 0.1782(5) 0.0488(4) 0.089(3) Uani 1 d . .
O13 O 0.2643(7) 0.3628(4) -0.0722(4) 0.066(2) Uani 1 d . .
O14 O 0.0595(6) 0.3594(4) 0.0077(4) 0.066(2) Uani 1 d . .
O15 O 0.0758(6) 0.2435(4) 0.0885(4) 0.061(2) Uani 1 d . .
O16 O 0.1486(6) 0.2139(4) -0.0681(3) 0.073(2) Uani 1 d . .
O17 O 0.3064(7) 0.3426(4) 0.0732(3) 0.075(2) Uani 1 d . .
O21 O 0.0272(7) 0.1926(4) 0.4768(4) 0.070(2) Uani 1 d . .
O22 O 0.2318(7) 0.1785(4) 0.3941(4) 0.073(2) Uani 1 d . .
O23 O -0.0976(7) 0.3251(4) 0.4565(4) 0.079(2) Uani 1 d . .
O24 O 0.0390(8) 0.3888(5) 0.3666(4) 0.086(3) Uani 1 d . .
O25 O 0.2198(6) 0.2862(4) 0.3033(4) 0.066(2) Uani 1 d . .
O26 O 0.1798(7) 0.3306(4) 0.4696(4) 0.085(3) Uani 1 d . .
O27 O -0.0127(6) 0.2169(4) 0.3344(3) 0.068(2) Uani 1 d . .
Cl1 Cl 0.3653(6) 0.0950(3) 0.6944(4) 0.231(3) Uani 1 d D .
Cl2 Cl 0.3842(7) 0.2526(3) 0.6914(3) 0.251(4) Uani 1 d D .
Cl3 Cl 0.2011(8) 0.2006(4) 0.7649(4) 0.289(4) Uani 1 d D .
C91 C 0.2874(12) 0.1756(3) 0.6914(9) 0.150(10) Uiso 0.50 d PD 1
C92 C 0.3520(13) 0.1866(4) 0.7400(9) 0.150(10) Uiso 0.50 d PD 2
N1 N -0.0005(7) 0.1974(5) 0.1809(4) 0.055(2) Uani 1 d . .
N3 N 0.3352(7) 0.3154(4) 0.2157(4) 0.051(2) Uani 1 d . .
C1 C 0.0609(9) 0.2507(6) 0.1532(5) 0.046(3) Uani 1 d . .
C2 C 0.1079(9) 0.3210(6) 0.2048(5) 0.055(3) Uani 1 d . .
C3 C 0.2279(10) 0.3077(6) 0.2469(6) 0.053(3) Uani 1 d . .
C11 C 0.5066(11) 0.1949(7) -0.0415(5) 0.059(3) Uani 1 d . .
C12 C 0.5042(10) 0.1488(6) 0.0072(6) 0.061(3) Uani 1 d . .
C13 C 0.4020(10) 0.1410(6) 0.0504(5) 0.053(3) Uani 1 d . .
C14 C 0.1930(11) 0.4010(6) -0.1067(5) 0.053(3) Uani 1 d . .
C15 C 0.0653(11) 0.4075(6) -0.0953(6) 0.063(3) Uani 1 d . .
C16 C 0.0026(11) 0.3887(6) -0.0374(6) 0.057(3) Uani 1 d . .
C21 C 0.0847(12) 0.1479(6) 0.5095(6) 0.060(3) Uani 1 d . .
C22 C 0.2114(12) 0.1298(7) 0.4968(6) 0.073(4) Uani 1 d . .
C23 C 0.2830(11) 0.1472(7) 0.4410(6) 0.063(3) Uani 1 d . .
C24 C -0.1543(10) 0.3881(7) 0.4677(5) 0.055(3) Uani 1 d . .
C25 C -0.1148(10) 0.4511(6) 0.4386(5) 0.059(3) Uani 1 d . .
C26 C -0.0234(10) 0.4486(7) 0.3907(5) 0.056(3) Uani 1 d . .
C111 C 0.6213(10) 0.1986(7) -0.0859(6) 0.063(3) Uani 1 d U .
C112 C 0.6210(12) 0.2418(7) -0.1355(6) 0.087(3) Uani 1 d U .
C113 C 0.7210(14) 0.2489(8) -0.1762(7) 0.103(4) Uani 1 d U .
C114 C 0.8308(13) 0.2123(8) -0.1652(7) 0.096(4) Uani 1 d U .
C115 C 0.8369(11) 0.1690(8) -0.1154(7) 0.092(3) Uani 1 d U .
C116 C 0.7321(11) 0.1643(8) -0.0768(6) 0.087(3) Uani 1 d U .
C131 C 0.4021(11) 0.0902(6) 0.1013(6) 0.066(3) Uani 1 d U .
C132 C 0.5084(11) 0.0505(7) 0.1158(6) 0.082(3) Uani 1 d U .
C133 C 0.5042(12) 0.0036(7) 0.1652(7) 0.091(3) Uani 1 d U .
C134 C 0.3963(12) -0.0052(8) 0.2008(7) 0.098(3) Uani 1 d U .
C135 C 0.2933(12) 0.0351(8) 0.1879(7) 0.097(3) Uani 1 d U .
C136 C 0.2970(11) 0.0820(7) 0.1407(6) 0.088(3) Uani 1 d U .
C141 C 0.2611(14) 0.4371(7) -0.1586(6) 0.077(3) Uani 1 d U .
C142 C 0.3846(15) 0.4269(8) -0.1684(7) 0.106(4) Uani 1 d U .
C143 C 0.4536(15) 0.4644(9) -0.2134(8) 0.119(4) Uani 1 d U .
C144 C 0.3898(17) 0.5091(10) -0.2494(8) 0.115(5) Uani 1 d U .
C145 C 0.2721(16) 0.5235(9) -0.2393(7) 0.110(4) Uani 1 d U .
C146 C 0.2025(14) 0.4862(8) -0.1937(7) 0.101(4) Uani 1 d U .
C161 C -0.1340(12) 0.4028(7) -0.0254(7) 0.070(3) Uani 1 d U .
C162 C -0.2028(12) 0.4493(7) -0.0611(7) 0.082(3) Uani 1 d U .
C163 C -0.3292(13) 0.4587(8) -0.0505(8) 0.098(4) Uani 1 d U .
C164 C -0.3880(13) 0.4207(8) -0.0048(9) 0.098(4) Uani 1 d U .
C165 C -0.3242(13) 0.3756(8) 0.0302(7) 0.094(4) Uani 1 d U .
C166 C -0.1975(12) 0.3667(7) 0.0204(7) 0.080(3) Uani 1 d U .
C211 C 0.0132(13) 0.1156(7) 0.5608(6) 0.071(3) Uani 1 d U .
C212 C 0.0473(13) 0.0501(7) 0.5841(6) 0.086(3) Uani 1 d U .
C213 C -0.0261(14) 0.0203(7) 0.6325(7) 0.092(3) Uani 1 d U .
C214 C -0.1338(14) 0.0574(8) 0.6573(7) 0.098(4) Uani 1 d U .
C215 C -0.1648(13) 0.1218(8) 0.6367(7) 0.096(3) Uani 1 d U .
C216 C -0.0941(12) 0.1506(8) 0.5883(6) 0.085(3) Uani 1 d U .
C231 C 0.4173(12) 0.1243(7) 0.4289(7) 0.075(3) Uani 1 d U .
C232 C 0.4760(12) 0.1316(7) 0.3680(7) 0.087(3) Uani 1 d U .
C233 C 0.6030(14) 0.1160(9) 0.3599(9) 0.122(5) Uani 1 d U .
C234 C 0.6724(14) 0.0956(9) 0.4116(9) 0.115(4) Uani 1 d U .
C235 C 0.6140(14) 0.0874(9) 0.4723(9) 0.120(5) Uani 1 d U .
C236 C 0.4895(13) 0.1019(8) 0.4816(7) 0.095(4) Uani 1 d U .
C241 C -0.2693(11) 0.3918(7) 0.5116(5) 0.065(3) Uani 1 d U .
C242 C -0.3197(12) 0.3240(7) 0.5263(6) 0.089(4) Uani 1 d U .
C243 C -0.4330(13) 0.3221(8) 0.5607(7) 0.100(4) Uani 1 d U .
C244 C -0.4957(12) 0.3891(9) 0.5856(7) 0.105(4) Uani 1 d U .
C245 C -0.4432(12) 0.4571(8) 0.5743(7) 0.095(4) Uani 1 d U .
C246 C -0.3340(12) 0.4589(7) 0.5366(6) 0.083(3) Uani 1 d U .
C261 C 0.0098(11) 0.5179(7) 0.3608(5) 0.059(3) Uani 1 d U .
C262 C 0.1139(11) 0.5176(7) 0.3180(6) 0.078(3) Uani 1 d U .
C263 C 0.1485(13) 0.5797(8) 0.2880(7) 0.095(4) Uani 1 d U .
C264 C 0.0772(15) 0.6409(8) 0.3018(7) 0.102(4) Uani 1 d U .
C265 C -0.0243(14) 0.6472(8) 0.3457(7) 0.105(4) Uani 1 d U .
C266 C -0.0619(12) 0.5837(7) 0.3748(6) 0.078(3) Uani 1 d U .
C71 C -0.0528(10) 0.1241(7) 0.1454(7) 0.065(3) Uani 1 d U .
C72 C -0.0786(12) 0.0727(8) 0.1874(7) 0.092(4) Uani 1 d U .
C73 C -0.1259(13) -0.0011(8) 0.1566(8) 0.100(4) Uani 1 d U .
C74 C -0.1555(13) -0.0194(8) 0.0855(9) 0.102(4) Uani 1 d U .
C75 C -0.1319(12) 0.0335(8) 0.0465(7) 0.090(4) Uani 1 d U .
C76 C -0.0807(11) 0.1059(7) 0.0745(7) 0.077(3) Uani 1 d U .
C81 C 0.4596(10) 0.3029(6) 0.2384(6) 0.057(3) Uani 1 d U .
C82 C 0.5475(11) 0.2786(6) 0.1875(6) 0.073(3) Uani 1 d U .
C83 C 0.6717(12) 0.2687(8) 0.2066(8) 0.102(5) Uani 1 d U .
C84 C 0.7018(13) 0.2796(9) 0.2756(9) 0.105(5) Uani 1 d U .
C85 C 0.6185(13) 0.3025(8) 0.3290(7) 0.101(4) Uani 1 d U .
C86 C 0.4938(10) 0.3131(7) 0.3091(6) 0.080(4) Uani 1 d U .
H91 H 0.2316 0.1662 0.6493 0.180 Uiso 0.50 calc PR 1
H92 H 0.4078 0.1961 0.7821 0.180 Uiso 0.50 calc PR 2
H1 H -0.0096 0.2090 0.2261 0.066 Uiso 1 calc R .
H3 H 0.3297 0.3300 0.1761 0.061 Uiso 1 calc R .
H2A H 0.0415 0.3386 0.2380 0.066 Uiso 1 calc R .
H2B H 0.1266 0.3615 0.1795 0.066 Uiso 1 calc R .
H12 H 0.5757 0.1209 0.0117 0.073 Uiso 1 calc R .
H15 H 0.0170 0.4258 -0.1284 0.076 Uiso 1 calc R .
H22 H 0.2515 0.1043 0.5277 0.088 Uiso 1 calc R .
H25 H -0.1548 0.4976 0.4537 0.071 Uiso 1 calc R .
H112 H 0.5483 0.2680 -0.1418 0.104 Uiso 1 calc R .
H113 H 0.7164 0.2778 -0.2110 0.124 Uiso 1 calc R .
H114 H 0.9014 0.2175 -0.1923 0.115 Uiso 1 calc R .
H115 H 0.9099 0.1436 -0.1080 0.110 Uiso 1 calc R .
H116 H 0.7360 0.1358 -0.0417 0.104 Uiso 1 calc R .
H132 H 0.5830 0.0554 0.0920 0.098 Uiso 1 calc R .
H133 H 0.5761 -0.0219 0.1741 0.109 Uiso 1 calc R .
H134 H 0.3926 -0.0375 0.2328 0.118 Uiso 1 calc R .
H135 H 0.2189 0.0301 0.2120 0.116 Uiso 1 calc R .
H136 H 0.2258 0.1097 0.1349 0.105 Uiso 1 calc R .
H142 H 0.4261 0.3941 -0.1448 0.128 Uiso 1 calc R .
H143 H 0.5403 0.4586 -0.2184 0.142 Uiso 1 calc R .
H144 H 0.4327 0.5304 -0.2828 0.138 Uiso 1 calc R .
H145 H 0.2331 0.5581 -0.2620 0.132 Uiso 1 calc R .
H146 H 0.1167 0.4950 -0.1874 0.121 Uiso 1 calc R .
H162 H -0.1617 0.4743 -0.0926 0.099 Uiso 1 calc R .
H163 H -0.3743 0.4903 -0.0739 0.118 Uiso 1 calc R .
H164 H -0.4744 0.4261 0.0022 0.117 Uiso 1 calc R .
H165 H -0.3664 0.3504 0.0612 0.112 Uiso 1 calc R .
H166 H -0.1537 0.3359 0.0451 0.096 Uiso 1 calc R .
H212 H 0.1207 0.0254 0.5671 0.103 Uiso 1 calc R .
H213 H -0.0022 -0.0237 0.6475 0.111 Uiso 1 calc R .
H214 H -0.1852 0.0377 0.6884 0.117 Uiso 1 calc R .
H215 H -0.2359 0.1478 0.6555 0.115 Uiso 1 calc R .
H216 H -0.1197 0.1948 0.5741 0.102 Uiso 1 calc R .
H232 H 0.4308 0.1470 0.3321 0.104 Uiso 1 calc R .
H233 H 0.6415 0.1197 0.3177 0.146 Uiso 1 calc R .
H234 H 0.7584 0.0872 0.4059 0.138 Uiso 1 calc R .
H235 H 0.6601 0.0718 0.5078 0.144 Uiso 1 calc R .
H236 H 0.4517 0.0968 0.5237 0.114 Uiso 1 calc R .
H242 H -0.2759 0.2787 0.5126 0.107 Uiso 1 calc R .
H243 H -0.4671 0.2752 0.5671 0.120 Uiso 1 calc R .
H244 H -0.5715 0.3885 0.6094 0.126 Uiso 1 calc R .
H245 H -0.4825 0.5032 0.5927 0.114 Uiso 1 calc R .
H246 H -0.3033 0.5056 0.5279 0.099 Uiso 1 calc R .
H262 H 0.1628 0.4739 0.3088 0.093 Uiso 1 calc R .
H263 H 0.2190 0.5782 0.2595 0.115 Uiso 1 calc R .
H264 H 0.0971 0.6819 0.2805 0.123 Uiso 1 calc R .
H265 H -0.0682 0.6928 0.3563 0.126 Uiso 1 calc R .
H266 H -0.1331 0.5859 0.4028 0.094 Uiso 1 calc R .
H72 H -0.0647 0.0870 0.2362 0.111 Uiso 1 calc R .
H73 H -0.1373 -0.0378 0.1840 0.120 Uiso 1 calc R .
H74 H -0.1913 -0.0676 0.0647 0.123 Uiso 1 calc R .
H75 H -0.1512 0.0205 -0.0018 0.108 Uiso 1 calc R .
H76 H -0.0656 0.1413 0.0461 0.093 Uiso 1 calc R .
H82 H 0.5236 0.2686 0.1398 0.088 Uiso 1 calc R .
H83 H 0.7326 0.2548 0.1723 0.123 Uiso 1 calc R .
H84 H 0.7846 0.2711 0.2880 0.126 Uiso 1 calc R .
H85 H 0.6437 0.3107 0.3764 0.121 Uiso 1 calc R .
H86 H 0.4335 0.3270 0.3438 0.096 Uiso 1 calc R .
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'
O O 0.0106 0.0060 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -7 -5
-2 -2 -8
-4 -2 -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
O11 U1 O12 70.4(3) . . ?
O11 U1 O13 76.9(3) . . ?
O11 U1 O14 147.8(3) . . ?
O11 U1 O15 139.6(2) . . ?
O11 U1 O16 88.9(3) . . ?
O11 U1 O17 91.5(3) . . ?
O12 U1 O13 147.2(3) . . ?
O12 U1 O14 141.8(3) . . ?
O12 U1 O15 69.2(2) . . ?
O12 U1 O16 92.1(3) . . ?
O12 U1 O17 87.3(3) . . ?
O13 U1 O14 71.0(3) . . ?
O13 U1 O15 143.5(2) . . ?
O13 U1 O16 89.9(3) . . ?
O13 U1 O17 91.0(3) . . ?
O14 U1 O15 72.5(2) . . ?
O14 U1 O16 88.8(3) . . ?
O14 U1 O17 91.2(3) . . ?
O15 U1 O16 90.8(3) . . ?
O15 U1 O17 88.4(3) . . ?
O16 U1 O17 179.1(3) . . ?
O21 U2 O22 71.0(3) . . ?
O21 U2 O23 75.4(2) . . ?
O21 U2 O24 145.7(2) . . ?
O21 U2 O25 143.2(2) . . ?
O21 U2 O26 91.0(3) . . ?
O21 U2 O27 89.4(3) . . ?
O22 U2 O23 146.4(3) . . ?
O22 U2 O24 143.0(3) . . ?
O22 U2 O25 73.5(2) . . ?
O22 U2 O26 87.7(3) . . ?
O22 U2 O27 92.1(3) . . ?
O23 U2 O24 70.4(3) . . ?
O23 U2 O25 139.7(2) . . ?
O23 U2 O26 92.1(3) . . ?
O23 U2 O27 88.4(3) . . ?
O24 U2 O25 70.8(2) . . ?
O24 U2 O26 87.2(3) . . ?
O24 U2 O27 92.7(3) . . ?
O25 U2 O26 96.6(3) . . ?
O25 U2 O27 82.8(3) . . ?
O26 U2 O27 179.4(3) . . ?
U1 O11 C11 138.2(7) . . ?
U1 O12 C13 139.7(7) . . ?
U1 O13 C14 134.7(7) . . ?
U1 O14 C16 133.6(7) . . ?
U1 O15 C1 141.4(7) . . ?
U2 O21 C21 136.2(7) . . ?
U2 O22 C23 131.8(7) . . ?
U2 O23 C24 138.6(7) . . ?
U2 O24 C26 136.1(7) . . ?
U2 O25 C3 146.0(7) . . ?
Cl3 C91 Cl2 105.2(7) . . ?
Cl3 C91 Cl1 109.2(8) . . ?
Cl2 C91 Cl1 113.2(8) . . ?
Cl3 C92 Cl2 105.2(7) . . ?
Cl3 C92 Cl1 109.2(8) . . ?
Cl2 C92 Cl1 113.2(8) . . ?
C1 N1 C71 128.6(9) . . ?
C3 N3 C81 128.8(9) . . ?
O15 C1 N1 122.7(10) . . ?
O15 C1 C2 121.5(10) . . ?
N1 C1 C2 115.8(9) . . ?
C1 C2 C3 113.5(8) . . ?
O25 C3 N3 123.5(10) . . ?
O25 C3 C2 121.1(9) . . ?
N3 C3 C2 115.3(9) . . ?
O11 C11 C12 124.1(11) . . ?
O11 C11 C111 115.5(10) . . ?
C12 C11 C111 120.3(11) . . ?
C11 C12 C13 124.6(11) . . ?
O12 C13 C12 121.8(10) . . ?
O12 C13 C131 115.1(10) . . ?
C12 C13 C131 123.2(11) . . ?
O13 C14 C15 122.4(10) . . ?
O13 C14 C141 114.2(11) . . ?
C15 C14 C141 123.3(11) . . ?
C14 C15 C16 124.8(10) . . ?
O14 C16 C15 121.7(11) . . ?
O14 C16 C161 116.3(11) . . ?
C15 C16 C161 121.9(11) . . ?
O21 C21 C22 121.8(11) . . ?
O21 C21 C211 117.5(11) . . ?
C22 C21 C211 120.7(11) . . ?
C21 C22 C23 125.4(11) . . ?
O22 C23 C22 120.6(11) . . ?
O22 C23 C231 116.3(11) . . ?
C22 C23 C231 122.9(11) . . ?
O23 C24 C25 122.7(9) . . ?
O23 C24 C241 116.2(10) . . ?
C25 C24 C241 121.1(11) . . ?
C26 C25 C24 124.6(10) . . ?
O24 C26 C25 123.6(11) . . ?
O24 C26 C261 115.4(9) . . ?
C25 C26 C261 120.9(11) . . ?
C112 C111 C116 115.9(11) . . ?
C112 C111 C11 119.9(11) . . ?
C116 C111 C11 124.0(12) . . ?
C113 C112 C111 123.1(13) . . ?
C112 C113 C114 118.6(13) . . ?
C115 C114 C113 120.8(13) . . ?
C116 C115 C114 117.1(13) . . ?
C115 C116 C111 124.5(13) . . ?
C136 C131 C132 115.6(12) . . ?
C136 C131 C13 121.0(11) . . ?
C132 C131 C13 123.3(11) . . ?
C133 C132 C131 121.2(12) . . ?
C134 C133 C132 120.9(12) . . ?
C133 C134 C135 117.9(13) . . ?
C136 C135 C134 121.6(12) . . ?
C135 C136 C131 122.6(12) . . ?
C142 C141 C146 117.9(14) . . ?
C142 C141 C14 120.4(13) . . ?
C146 C141 C14 121.5(14) . . ?
C141 C142 C143 121.8(15) . . ?
C144 C143 C142 117.8(16) . . ?
C145 C144 C143 122.6(18) . . ?
C144 C145 C146 119.5(17) . . ?
C141 C146 C145 120.1(15) . . ?
C166 C161 C162 117.9(12) . . ?
C166 C161 C16 119.3(12) . . ?
C162 C161 C16 122.7(13) . . ?
C163 C162 C161 121.0(14) . . ?
C164 C163 C162 118.5(14) . . ?
C165 C164 C163 121.7(14) . . ?
C164 C165 C166 120.0(15) . . ?
C165 C166 C161 120.8(14) . . ?
C216 C211 C212 117.0(12) . . ?
C216 C211 C21 119.3(12) . . ?
C212 C211 C21 123.7(13) . . ?
C211 C212 C213 121.6(13) . . ?
C214 C213 C212 118.7(12) . . ?
C215 C214 C213 119.8(13) . . ?
C214 C215 C216 121.7(14) . . ?
C211 C216 C215 121.2(14) . . ?
C232 C231 C236 118.0(13) . . ?
C232 C231 C23 120.3(11) . . ?
C236 C231 C23 121.4(12) . . ?
C231 C232 C233 119.7(13) . . ?
C234 C233 C232 121.8(16) . . ?
C233 C234 C235 118.7(15) . . ?
C236 C235 C234 120.8(16) . . ?
C235 C236 C231 120.9(14) . . ?
C242 C241 C246 117.0(11) . . ?
C242 C241 C24 118.8(11) . . ?
C246 C241 C24 124.1(11) . . ?
C243 C242 C241 121.8(12) . . ?
C242 C243 C244 120.3(12) . . ?
C245 C244 C243 118.1(12) . . ?
C244 C245 C246 121.8(12) . . ?
C245 C246 C241 120.7(12) . . ?
C262 C261 C266 118.1(11) . . ?
C262 C261 C26 120.2(11) . . ?
C266 C261 C26 121.7(11) . . ?
C261 C262 C263 122.9(12) . . ?
C264 C263 C262 117.3(13) . . ?
C263 C264 C265 123.6(14) . . ?
C264 C265 C266 119.3(13) . . ?
C261 C266 C265 118.7(12) . . ?
C76 C71 C72 121.0(12) . . ?
C76 C71 N1 123.1(11) . . ?
C72 C71 N1 115.9(12) . . ?
C71 C72 C73 119.5(13) . . ?
C74 C73 C72 119.6(14) . . ?
C75 C74 C73 118.8(14) . . ?
C74 C75 C76 123.3(14) . . ?
C71 C76 C75 117.6(13) . . ?
C82 C81 C86 119.4(11) . . ?
C82 C81 N3 118.1(10) . . ?
C86 C81 N3 122.5(10) . . ?
C81 C82 C83 120.5(12) . . ?
C84 C83 C82 118.5(13) . . ?
C83 C84 C85 124.0(14) . . ?
C84 C85 C86 117.0(13) . . ?
C81 C86 C85 120.4(12) . . ?
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 O11 2.335(7) . ?
U1 O12 2.315(7) . ?
U1 O13 2.310(7) . ?
U1 O14 2.309(7) . ?
U1 O15 2.495(7) . ?
U1 O16 1.751(7) . ?
U1 O17 1.773(7) . ?
U2 O21 2.312(7) . ?
U2 O22 2.324(7) . ?
U2 O23 2.306(7) . ?
U2 O24 2.347(8) . ?
U2 O25 2.458(6) . ?
U2 O26 1.743(8) . ?
U2 O27 1.776(7) . ?
O11 C11 1.252(11) . ?
O12 C13 1.266(11) . ?
O13 C14 1.298(11) . ?
O14 C16 1.261(11) . ?
O15 C1 1.240(10) . ?
O21 C21 1.279(12) . ?
O22 C23 1.284(11) . ?
O23 C24 1.263(11) . ?
O24 C26 1.270(11) . ?
O25 C3 1.232(11) . ?
Cl1 C92 1.682(7) . ?
Cl1 C91 1.682(6) . ?
Cl2 C92 1.682(6) . ?
Cl2 C91 1.682(7) . ?
Cl3 C91 1.682(6) . ?
Cl3 C92 1.682(7) . ?
N1 C1 1.338(12) . ?
N1 C71 1.426(13) . ?
N3 C3 1.309(11) . ?
N3 C81 1.420(11) . ?
C1 C2 1.486(12) . ?
C2 C3 1.550(13) . ?
C11 C12 1.372(13) . ?
C11 C111 1.503(14) . ?
C12 C13 1.396(13) . ?
C13 C131 1.468(14) . ?
C14 C15 1.376(13) . ?
C14 C141 1.483(15) . ?
C15 C16 1.401(14) . ?
C16 C161 1.487(15) . ?
C21 C22 1.399(14) . ?
C21 C211 1.455(14) . ?
C22 C23 1.406(14) . ?
C23 C231 1.496(15) . ?
C24 C25 1.409(13) . ?
C24 C241 1.486(13) . ?
C25 C26 1.342(12) . ?
C26 C261 1.500(14) . ?
C111 C112 1.350(14) . ?
C111 C116 1.364(14) . ?
C112 C113 1.344(14) . ?
C113 C114 1.38(2) . ?
C114 C115 1.36(2) . ?
C115 C116 1.353(14) . ?
C131 C136 1.377(14) . ?
C131 C132 1.401(14) . ?
C132 C133 1.394(14) . ?
C133 C134 1.361(15) . ?
C134 C135 1.369(15) . ?
C135 C136 1.360(14) . ?
C141 C142 1.33(2) . ?
C141 C146 1.37(2) . ?
C142 C143 1.40(2) . ?
C143 C144 1.35(2) . ?
C144 C145 1.29(2) . ?
C145 C146 1.41(2) . ?
C161 C166 1.37(2) . ?
C161 C162 1.399(15) . ?
C162 C163 1.366(15) . ?
C163 C164 1.37(2) . ?
C164 C165 1.35(2) . ?
C165 C166 1.365(15) . ?
C211 C216 1.369(15) . ?
C211 C212 1.388(15) . ?
C212 C213 1.401(15) . ?
C213 C214 1.37(2) . ?
C214 C215 1.34(2) . ?
C215 C216 1.375(15) . ?
C231 C232 1.365(15) . ?
C231 C236 1.397(15) . ?
C232 C233 1.38(2) . ?
C233 C234 1.35(2) . ?
C234 C235 1.37(2) . ?
C235 C236 1.36(2) . ?
C241 C242 1.387(14) . ?
C241 C246 1.387(14) . ?
C242 C243 1.381(14) . ?
C243 C244 1.38(2) . ?
C244 C245 1.37(2) . ?
C245 C246 1.376(14) . ?
C261 C262 1.385(13) . ?
C261 C266 1.390(14) . ?
C262 C263 1.393(15) . ?
C263 C264 1.32(2) . ?
C264 C265 1.37(2) . ?
C265 C266 1.41(2) . ?
C71 C76 1.364(14) . ?
C71 C72 1.368(15) . ?
C72 C73 1.39(2) . ?
C73 C74 1.37(2) . ?
C74 C75 1.34(2) . ?
C75 C76 1.372(15) . ?
C81 C82 1.371(13) . ?
C81 C86 1.381(13) . ?
C82 C83 1.387(15) . ?
C83 C84 1.34(2) . ?
C84 C85 1.37(2) . ?
C85 C86 1.399(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O27 0.86 2.07 2.914(9) 169 .
N3 H3 O17 0.86 2.06 2.908(10) 169 .
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
O16 U1 O11 C11 -101.8(12) . . . . ?
O17 U1 O11 C11 77.4(12) . . . . ?
O14 U1 O11 C11 172.1(10) . . . . ?
O13 U1 O11 C11 168.1(12) . . . . ?
O12 U1 O11 C11 -9.2(11) . . . . ?
O15 U1 O11 C11 -11.9(14) . . . . ?
O16 U1 O12 C13 100.3(12) . . . . ?
O17 U1 O12 C13 -80.4(12) . . . . ?
O14 U1 O12 C13 -168.9(10) . . . . ?
O13 U1 O12 C13 7.2(15) . . . . ?
O11 U1 O12 C13 12.1(11) . . . . ?
O15 U1 O12 C13 -169.7(12) . . . . ?
O16 U1 O13 C14 62.0(9) . . . . ?
O17 U1 O13 C14 -117.7(9) . . . . ?
O14 U1 O13 C14 -26.8(9) . . . . ?
O12 U1 O13 C14 155.7(8) . . . . ?
O11 U1 O13 C14 151.0(10) . . . . ?
O15 U1 O13 C14 -29.1(11) . . . . ?
O16 U1 O14 C16 -53.1(10) . . . . ?
O17 U1 O14 C16 127.8(10) . . . . ?
O13 U1 O14 C16 37.2(9) . . . . ?
O12 U1 O14 C16 -145.0(9) . . . . ?
O11 U1 O14 C16 33.1(12) . . . . ?
O15 U1 O14 C16 -144.2(10) . . . . ?
O16 U1 O15 C1 167.5(11) . . . . ?
O17 U1 O15 C1 -12.2(11) . . . . ?
O14 U1 O15 C1 -104.0(11) . . . . ?
O13 U1 O15 C1 -101.7(11) . . . . ?
O12 U1 O15 C1 75.5(11) . . . . ?
O11 U1 O15 C1 78.2(12) . . . . ?
O26 U2 O21 C21 -61.4(10) . . . . ?
O27 U2 O21 C21 118.3(10) . . . . ?
O23 U2 O21 C21 -153.2(10) . . . . ?
O22 U2 O21 C21 25.8(10) . . . . ?
O24 U2 O21 C21 -147.9(9) . . . . ?
O25 U2 O21 C21 41.2(12) . . . . ?
O26 U2 O22 C23 51.4(10) . . . . ?
O27 U2 O22 C23 -129.1(10) . . . . ?
O23 U2 O22 C23 -38.8(12) . . . . ?
O21 U2 O22 C23 -40.5(10) . . . . ?
O24 U2 O22 C23 133.7(10) . . . . ?
O25 U2 O22 C23 149.0(11) . . . . ?
O26 U2 O23 C24 70.8(11) . . . . ?
O27 U2 O23 C24 -108.9(11) . . . . ?
O21 U2 O23 C24 161.3(12) . . . . ?
O22 U2 O23 C24 159.7(10) . . . . ?
O24 U2 O23 C24 -15.5(11) . . . . ?
O25 U2 O23 C24 -32.0(13) . . . . ?
O26 U2 O24 C26 -70.7(11) . . . . ?
O27 U2 O24 C26 109.9(11) . . . . ?
O23 U2 O24 C26 22.5(11) . . . . ?
O21 U2 O24 C26 17.1(14) . . . . ?
O22 U2 O24 C26 -153.1(10) . . . . ?
O25 U2 O24 C26 -168.7(12) . . . . ?
O26 U2 O25 C3 -120.3(13) . . . . ?
O27 U2 O25 C3 59.8(13) . . . . ?
O23 U2 O25 C3 -19.2(15) . . . . ?
O21 U2 O25 C3 139.0(12) . . . . ?
O22 U2 O25 C3 154.1(14) . . . . ?
O24 U2 O25 C3 -35.6(13) . . . . ?
C92 Cl3 C91 Cl2 -62.1(8) . . . . ?
C92 Cl3 C91 Cl1 59.7(8) . . . . ?
C92 Cl2 C91 Cl3 62.1(8) . . . . ?
C92 Cl2 C91 Cl1 -57.1(9) . . . . ?
C92 Cl1 C91 Cl3 -59.7(8) . . . . ?
C92 Cl1 C91 Cl2 57.1(9) . . . . ?
C91 Cl3 C92 Cl2 62.1(8) . . . . ?
C91 Cl3 C92 Cl1 -59.7(8) . . . . ?
C91 Cl2 C92 Cl3 -62.1(8) . . . . ?
C91 Cl2 C92 Cl1 57.1(9) . . . . ?
C91 Cl1 C92 Cl3 59.7(8) . . . . ?
C91 Cl1 C92 Cl2 -57.1(9) . . . . ?
U1 O15 C1 N1 -148.4(8) . . . . ?
U1 O15 C1 C2 33.2(15) . . . . ?
C71 N1 C1 O15 3.4(15) . . . . ?
C71 N1 C1 C2 -178.1(9) . . . . ?
O15 C1 C2 C3 -105.5(11) . . . . ?
N1 C1 C2 C3 76.0(11) . . . . ?
U2 O25 C3 N3 166.4(8) . . . . ?
U2 O25 C3 C2 -18.6(19) . . . . ?
C81 N3 C3 O25 -1.0(18) . . . . ?
C81 N3 C3 C2 -176.2(9) . . . . ?
C1 C2 C3 O25 -89.4(12) . . . . ?
C1 C2 C3 N3 85.9(12) . . . . ?
U1 O11 C11 C12 4.7(19) . . . . ?
U1 O11 C11 C111 -172.1(7) . . . . ?
O11 C11 C12 C13 3.9(18) . . . . ?
C111 C11 C12 C13 -179.4(10) . . . . ?
U1 O12 C13 C12 -10.1(18) . . . . ?
U1 O12 C13 C131 169.2(8) . . . . ?
C11 C12 C13 O12 -1.6(17) . . . . ?
C11 C12 C13 C131 179.1(10) . . . . ?
U1 O13 C14 C15 11.6(16) . . . . ?
U1 O13 C14 C141 -168.9(7) . . . . ?
O13 C14 C15 C16 13.5(17) . . . . ?
C141 C14 C15 C16 -165.9(10) . . . . ?
U1 O14 C16 C15 -31.5(15) . . . . ?
U1 O14 C16 C161 149.0(7) . . . . ?
C14 C15 C16 O14 -4.2(17) . . . . ?
C14 C15 C16 C161 175.3(10) . . . . ?
U2 O21 C21 C22 -10.2(17) . . . . ?
U2 O21 C21 C211 170.1(7) . . . . ?
O21 C21 C22 C23 -10.6(18) . . . . ?
C211 C21 C22 C23 169.1(11) . . . . ?
U2 O22 C23 C22 39.5(16) . . . . ?
U2 O22 C23 C231 -145.8(8) . . . . ?
C21 C22 C23 O22 -3.8(19) . . . . ?
C21 C22 C23 C231 -178.2(11) . . . . ?
U2 O23 C24 C25 6.6(18) . . . . ?
U2 O23 C24 C241 -175.6(7) . . . . ?
O23 C24 C25 C26 7.5(18) . . . . ?
C241 C24 C25 C26 -170.1(10) . . . . ?
U2 O24 C26 C25 -20.5(18) . . . . ?
U2 O24 C26 C261 160.6(7) . . . . ?
C24 C25 C26 O24 -0.7(18) . . . . ?
C24 C25 C26 C261 178.1(10) . . . . ?
O11 C11 C111 C112 -5.5(16) . . . . ?
C12 C11 C111 C112 177.6(11) . . . . ?
O11 C11 C111 C116 170.1(11) . . . . ?
C12 C11 C111 C116 -6.8(17) . . . . ?
C116 C111 C112 C113 2.8(20) . . . . ?
C11 C111 C112 C113 178.7(12) . . . . ?
C111 C112 C113 C114 -2.3(22) . . . . ?
C112 C113 C114 C115 1.2(22) . . . . ?
C113 C114 C115 C116 -0.9(22) . . . . ?
C114 C115 C116 C111 1.5(21) . . . . ?
C112 C111 C116 C115 -2.4(19) . . . . ?
C11 C111 C116 C115 -178.2(11) . . . . ?
O12 C13 C131 C136 3.3(16) . . . . ?
C12 C13 C131 C136 -177.4(11) . . . . ?
O12 C13 C131 C132 -173.3(10) . . . . ?
C12 C13 C131 C132 6.0(17) . . . . ?
C136 C131 C132 C133 2.4(18) . . . . ?
C13 C131 C132 C133 179.2(11) . . . . ?
C131 C132 C133 C134 0.3(21) . . . . ?
C132 C133 C134 C135 -1.8(21) . . . . ?
C133 C134 C135 C136 0.6(22) . . . . ?
C134 C135 C136 C131 2.3(22) . . . . ?
C132 C131 C136 C135 -3.7(19) . . . . ?
C13 C131 C136 C135 179.4(12) . . . . ?
O13 C14 C141 C142 2.2(16) . . . . ?
C15 C14 C141 C142 -178.3(12) . . . . ?
O13 C14 C141 C146 -172.8(11) . . . . ?
C15 C14 C141 C146 6.7(17) . . . . ?
C146 C141 C142 C143 -0.5(21) . . . . ?
C14 C141 C142 C143 -175.6(12) . . . . ?
C141 C142 C143 C144 -2.8(24) . . . . ?
C142 C143 C144 C145 6.0(27) . . . . ?
C143 C144 C145 C146 -5.7(27) . . . . ?
C142 C141 C146 C145 0.9(20) . . . . ?
C14 C141 C146 C145 176.0(11) . . . . ?
C144 C145 C146 C141 2.1(22) . . . . ?
O14 C16 C161 C166 -16.6(15) . . . . ?
C15 C16 C161 C166 163.9(10) . . . . ?
O14 C16 C161 C162 165.9(10) . . . . ?
C15 C16 C161 C162 -13.6(16) . . . . ?
C166 C161 C162 C163 0.1(18) . . . . ?
C16 C161 C162 C163 177.7(11) . . . . ?
C161 C162 C163 C164 -0.9(20) . . . . ?
C162 C163 C164 C165 0.9(22) . . . . ?
C163 C164 C165 C166 -0.2(22) . . . . ?
C164 C165 C166 C161 -0.6(20) . . . . ?
C162 C161 C166 C165 0.6(17) . . . . ?
C16 C161 C166 C165 -177.0(10) . . . . ?
O21 C21 C211 C216 -20.2(16) . . . . ?
C22 C21 C211 C216 160.2(11) . . . . ?
O21 C21 C211 C212 159.8(11) . . . . ?
C22 C21 C211 C212 -19.8(17) . . . . ?
C216 C211 C212 C213 1.3(18) . . . . ?
C21 C211 C212 C213 -178.7(11) . . . . ?
C211 C212 C213 C214 -0.2(20) . . . . ?
C212 C213 C214 C215 -1.9(22) . . . . ?
C213 C214 C215 C216 2.9(23) . . . . ?
C212 C211 C216 C215 -0.3(18) . . . . ?
C21 C211 C216 C215 179.7(11) . . . . ?
C214 C215 C216 C211 -1.9(21) . . . . ?
O22 C23 C231 C232 -5.0(17) . . . . ?
C22 C23 C231 C232 169.6(12) . . . . ?
O22 C23 C231 C236 169.1(11) . . . . ?
C22 C23 C231 C236 -16.3(18) . . . . ?
C236 C231 C232 C233 0.7(20) . . . . ?
C23 C231 C232 C233 175.0(12) . . . . ?
C231 C232 C233 C234 -1.9(24) . . . . ?
C232 C233 C234 C235 2.5(26) . . . . ?
C233 C234 C235 C236 -2.0(26) . . . . ?
C234 C235 C236 C231 1.0(24) . . . . ?
C232 C231 C236 C235 -0.3(21) . . . . ?
C23 C231 C236 C235 -174.5(13) . . . . ?
O23 C24 C241 C242 -11.4(16) . . . . ?
C25 C24 C241 C242 166.4(11) . . . . ?
O23 C24 C241 C246 171.5(11) . . . . ?
C25 C24 C241 C246 -10.7(17) . . . . ?
C246 C241 C242 C243 3.7(19) . . . . ?
C24 C241 C242 C243 -173.6(11) . . . . ?
C241 C242 C243 C244 -4.2(22) . . . . ?
C242 C243 C244 C245 0.8(23) . . . . ?
C243 C244 C245 C246 2.8(23) . . . . ?
C244 C245 C246 C241 -3.3(21) . . . . ?
C242 C241 C246 C245 0.0(18) . . . . ?
C24 C241 C246 C245 177.1(11) . . . . ?
O24 C26 C261 C262 -8.8(15) . . . . ?
C25 C26 C261 C262 172.3(10) . . . . ?
O24 C26 C261 C266 171.1(10) . . . . ?
C25 C26 C261 C266 -7.9(16) . . . . ?
C266 C261 C262 C263 -0.7(18) . . . . ?
C26 C261 C262 C263 179.2(11) . . . . ?
C261 C262 C263 C264 -0.2(20) . . . . ?
C262 C263 C264 C265 2.8(24) . . . . ?
C263 C264 C265 C266 -4.4(24) . . . . ?
C262 C261 C266 C265 -0.9(17) . . . . ?
C26 C261 C266 C265 179.3(11) . . . . ?
C264 C265 C266 C261 3.3(20) . . . . ?
C1 N1 C71 C76 -20.1(16) . . . . ?
C1 N1 C71 C72 162.4(10) . . . . ?
C76 C71 C72 C73 4.5(19) . . . . ?
N1 C71 C72 C73 -177.9(11) . . . . ?
C71 C72 C73 C74 -5.2(21) . . . . ?
C72 C73 C74 C75 3.4(22) . . . . ?
C73 C74 C75 C76 -0.9(22) . . . . ?
C72 C71 C76 C75 -2.0(18) . . . . ?
N1 C71 C76 C75 -179.4(10) . . . . ?
C74 C75 C76 C71 0.1(20) . . . . ?
C3 N3 C81 C82 149.5(11) . . . . ?
C3 N3 C81 C86 -29.4(17) . . . . ?
C86 C81 C82 C83 -3.9(18) . . . . ?
N3 C81 C82 C83 177.2(11) . . . . ?
C81 C82 C83 C84 3.3(21) . . . . ?
C82 C83 C84 C85 -2.2(25) . . . . ?
C83 C84 C85 C86 1.6(25) . . . . ?
C82 C81 C86 C85 3.3(18) . . . . ?
N3 C81 C86 C85 -177.9(11) . . . . ?
C84 C85 C86 C81 -2.1(20) . . . . ?
