#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:57:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702376.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_7702376
loop_
_publ_author_name
'Maria, Leonor'
'Campello, Maria Paula'
'Domingos, Ângela'
'Santos, Isabel'
'Andersen, Richard'
_publ_section_title
;
 Synthesis and structure of uranium(III) complexes with
 dihydrobis(pyrazolyl)borates
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2015
_journal_paper_doi               10.1039/a900744j
_journal_year                    1999
_chemical_formula_structural     '[U{Ph2B(pz)2}3].1.5C7H8'
_chemical_formula_sum            'C64.5 H60 B3 N12 U'
_chemical_formula_weight         1273.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                118.957(9)
_cell_angle_beta                 92.650(11)
_cell_angle_gamma                97.356(15)
_cell_formula_units_Z            2
_cell_length_a                   13.5650(10)
_cell_length_b                   15.715(2)
_cell_length_c                   15.929(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      7.4
_cell_volume                     2923.7(6)
_computing_cell_refinement       'CAD4 software (Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software (Enraf-Nonius,1989)'
_computing_data_reduction        'process-MOLEN (Fair,1990)'
_computing_molecular_graphics    ORTEP(Johnson,1976)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-Enraf-Nonius
_diffrn_measurement_method       ω/2\qscan
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9397
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 'every 100 reflections'
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   'empirical via \y-scan North et al(1968)'
_exptl_crystal_colour            pink-red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7657
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.178
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         -0.114
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²+2.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1401
_refine_ls_wR_factor_obs         0.1161
_reflns_number_observed          6559
_reflns_number_total             8202
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900744j.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+2.4718P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+2.4718P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64.50 H60 B3 N12 U'
_cod_database_code               7702376
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
U1 U 0.24373(2) 0.15658(2) 0.33499(2) 0.03785(13) Uani 1 d .
N1 N 0.1361(5) 0.0001(5) 0.3071(5) 0.042(2) Uani 1 d .
N2 N 0.3621(5) 0.0395(5) 0.3209(5) 0.046(2) Uani 1 d .
N3 N 0.3403(5) 0.3006(5) 0.4830(5) 0.042(2) Uani 1 d .
N4 N 0.1144(5) 0.2426(5) 0.4457(5) 0.041(2) Uani 1 d .
N5 N 0.1383(5) 0.1567(5) 0.2024(5) 0.042(2) Uani 1 d .
N6 N 0.3641(5) 0.1996(5) 0.2368(5) 0.046(2) Uani 1 d .
N11 N 0.1563(5) -0.0581(5) 0.3447(5) 0.043(2) Uani 1 d .
N21 N 0.3457(5) -0.0324(5) 0.3443(5) 0.041(2) Uani 1 d .
N31 N 0.3185(5) 0.3918(5) 0.5387(5) 0.046(2) Uani 1 d .
N41 N 0.1272(5) 0.3392(5) 0.5156(5) 0.042(2) Uani 1 d .
N51 N 0.1587(5) 0.1302(5) 0.1109(5) 0.042(2) Uani 1 d .
N61 N 0.3507(5) 0.1706(5) 0.1410(5) 0.048(2) Uani 1 d .
C11 C 0.0738(7) -0.1245(7) 0.3273(8) 0.062(3) Uani 1 d .
H11 H 0.0681(7) -0.1721(7) 0.3463(8) 0.063(7) Uiso 1 calc R
C12 C -0.0004(7) -0.1100(8) 0.2770(8) 0.064(3) Uani 1 d .
H12 H -0.0655(7) -0.1449(8) 0.2558(8) 0.063(7) Uiso 1 calc R
C13 C 0.0405(6) -0.0344(7) 0.2642(7) 0.049(2) Uani 1 d .
H13 H 0.0073(6) -0.0097(7) 0.2306(7) 0.063(7) Uiso 1 calc R
C14 C 0.2719(7) 0.0673(6) 0.5024(7) 0.047(2) Uani 1 d .
C15 C 0.1920(7) 0.1129(7) 0.5417(7) 0.051(2) Uani 1 d .
H15 H 0.1277(7) 0.0823(7) 0.5099(7) 0.065(5) Uiso 1 calc R
C16 C 0.2044(10) 0.2032(8) 0.6276(8) 0.072(3) Uani 1 d .
H16 H 0.1489(10) 0.2320(8) 0.6517(8) 0.065(5) Uiso 1 calc R
C17 C 0.2972(11) 0.2490(8) 0.6760(8) 0.071(3) Uani 1 d .
H17 H 0.3053(11) 0.3090(8) 0.7333(8) 0.065(5) Uiso 1 calc R
C18 C 0.3795(9) 0.2067(8) 0.6403(8) 0.070(3) Uani 1 d .
H18 H 0.4433(9) 0.2376(8) 0.6734(8) 0.065(5) Uiso 1 calc R
C19 C 0.3664(8) 0.1178(7) 0.5547(7) 0.059(3) Uani 1 d .
H19 H 0.4226(8) 0.0903(7) 0.5309(7) 0.065(5) Uiso 1 calc R
C21 C 0.4221(7) -0.0820(7) 0.3213(8) 0.058(3) Uani 1 d .
H21 H 0.4289(7) -0.1346(7) 0.3315(8) 0.063(7) Uiso 1 calc R
C22 C 0.4884(8) -0.0450(8) 0.2812(8) 0.067(3) Uani 1 d .
H22 H 0.5472(8) -0.0667(8) 0.2579(8) 0.063(7) Uiso 1 calc R
C23 C 0.4488(7) 0.0318(7) 0.2828(7) 0.057(3) Uani 1 d .
H23 H 0.4779(7) 0.0728(7) 0.2605(7) 0.063(7) Uiso 1 calc R
C24 C 0.2681(7) -0.1315(7) 0.4217(7) 0.049(2) Uani 1 d .
C25 C 0.2977(7) -0.1189(7) 0.5126(7) 0.055(2) Uani 1 d .
H25 H 0.3087(7) -0.0556(7) 0.5659(7) 0.065(5) Uiso 1 calc R
C26 C 0.3110(8) -0.1970(9) 0.5256(9) 0.069(3) Uani 1 d .
H26 H 0.3324(8) -0.1864(9) 0.5868(9) 0.065(5) Uiso 1 calc R
C27 C 0.2926(8) -0.2900(9) 0.4485(10) 0.072(3) Uani 1 d .
H27 H 0.3005(8) -0.3429(9) 0.4577(10) 0.065(5) Uiso 1 calc R
C28 C 0.2631(9) -0.3070(8) 0.3588(9) 0.073(3) Uani 1 d .
H28 H 0.2502(9) -0.3711(8) 0.3068(9) 0.065(5) Uiso 1 calc R
C29 C 0.2521(7) -0.2282(7) 0.3451(8) 0.060(3) Uani 1 d .
H29 H 0.2334(7) -0.2400(7) 0.2830(8) 0.065(5) Uiso 1 calc R
C31 C 0.4003(7) 0.4518(7) 0.5961(8) 0.060(3) Uani 1 d .
H31 H 0.4042(7) 0.5185(7) 0.6404(8) 0.063(7) Uiso 1 calc R
C32 C 0.4775(7) 0.4012(7) 0.5803(8) 0.067(3) Uani 1 d .
H32 H 0.5432(7) 0.4253(7) 0.6102(8) 0.063(7) Uiso 1 calc R
C33 C 0.4376(7) 0.3067(7) 0.5107(7) 0.055(3) Uani 1 d .
H33 H 0.4726(7) 0.2542(7) 0.4859(7) 0.063(7) Uiso 1 calc R
C34 C 0.2029(7) 0.4173(6) 0.4201(6) 0.045(2) Uani 1 d .
C35 C 0.2825(7) 0.4159(6) 0.3684(7) 0.049(2) Uani 1 d .
H35 H 0.3465(7) 0.4180(6) 0.3937(7) 0.065(5) Uiso 1 calc R
C36 C 0.2683(9) 0.4115(7) 0.2792(8) 0.068(3) Uani 1 d .
H36 H 0.3224(9) 0.4088(7) 0.2447(8) 0.065(5) Uiso 1 calc R
C37 C 0.1740(11) 0.4110(7) 0.2412(8) 0.076(3) Uani 1 d .
H37 H 0.1652(11) 0.4085(7) 0.1818(8) 0.065(5) Uiso 1 calc R
C38 C 0.0947(9) 0.4143(7) 0.2906(8) 0.068(3) Uani 1 d .
H38 H 0.0313(9) 0.4143(7) 0.2657(8) 0.065(5) Uiso 1 calc R
C39 C 0.1097(7) 0.4175(7) 0.3784(7) 0.055(2) Uani 1 d .
H39 H 0.0548(7) 0.4201(7) 0.4119(7) 0.065(5) Uiso 1 calc R
C41 C 0.0445(7) 0.3538(7) 0.5604(7) 0.057(3) Uani 1 d .
H41 H 0.0341(7) 0.4140(7) 0.6104(7) 0.063(7) Uiso 1 calc R
C42 C -0.0219(7) 0.2679(7) 0.5222(7) 0.054(2) Uani 1 d .
H42 H -0.0847(7) 0.2573(7) 0.5399(7) 0.063(7) Uiso 1 calc R
C43 C 0.0252(6) 0.1999(7) 0.4511(7) 0.049(2) Uani 1 d .
H43 H -0.0016(6) 0.1333(7) 0.4121(7) 0.063(7) Uiso 1 calc R
C44 C 0.2068(7) 0.5242(6) 0.6161(7) 0.049(2) Uani 1 d .
C45 C 0.1915(7) 0.6079(7) 0.6117(8) 0.057(3) Uani 1 d .
H45 H 0.1819(7) 0.6045(7) 0.5519(8) 0.065(5) Uiso 1 calc R
C46 C 0.1905(9) 0.6973(7) 0.6963(10) 0.077(3) Uani 1 d .
H46 H 0.1801(9) 0.7524(7) 0.6919(10) 0.065(5) Uiso 1 calc R
C47 C 0.2041(8) 0.7043(8) 0.7832(10) 0.079(4) Uani 1 d .
H47 H 0.2048(8) 0.7645(8) 0.8388(10) 0.065(5) Uiso 1 calc R
C48 C 0.2171(8) 0.6226(8) 0.7904(8) 0.069(3) Uani 1 d .
H48 H 0.2249(8) 0.6267(8) 0.8507(8) 0.065(5) Uiso 1 calc R
C49 C 0.2183(8) 0.5342(7) 0.7072(8) 0.065(3) Uani 1 d .
H49 H 0.2273(8) 0.4794(7) 0.7128(8) 0.065(5) Uiso 1 calc R
C51 C 0.0758(8) 0.1272(8) 0.0605(7) 0.061(3) Uani 1 d .
H51 H 0.0691(8) 0.1090(8) -0.0047(7) 0.063(7) Uiso 1 calc R
C52 C 0.0035(8) 0.1542(8) 0.1180(8) 0.068(3) Uani 1 d .
H52 H -0.0611(8) 0.1596(8) 0.1013(8) 0.063(7) Uiso 1 calc R
C53 C 0.0438(7) 0.1720(7) 0.2060(7) 0.053(2) Uani 1 d .
H53 H 0.0105(7) 0.1919(7) 0.2605(7) 0.063(7) Uiso 1 calc R
C54 C 0.2621(6) -0.0112(6) 0.0686(6) 0.044(2) Uani 1 d .
C55 C 0.1829(8) -0.0654(7) 0.0818(7) 0.056(2) Uani 1 d .
H55 H 0.1229(8) -0.0413(7) 0.0937(7) 0.065(5) Uiso 1 calc R
C56 C 0.1885(9) -0.1534(8) 0.0781(8) 0.071(3) Uani 1 d .
H56 H 0.1325(9) -0.1881(8) 0.0863(8) 0.065(5) Uiso 1 calc R
C57 C 0.2750(11) -0.1904(9) 0.0626(8) 0.082(4) Uani 1 d .
H57 H 0.2793(11) -0.2492(9) 0.0622(8) 0.065(5) Uiso 1 calc R
C58 C 0.3542(10) -0.1409(9) 0.0479(9) 0.083(4) Uani 1 d .
H58 H 0.4131(10) -0.1670(9) 0.0348(9) 0.065(5) Uiso 1 calc R
C59 C 0.3493(8) -0.0516(8) 0.0521(8) 0.068(3) Uani 1 d .
H59 H 0.4059(8) -0.0176(8) 0.0437(8) 0.065(5) Uiso 1 calc R
C61 C 0.4347(8) 0.2044(8) 0.1188(8) 0.072(3) Uani 1 d .
H61 H 0.4452(8) 0.1925(8) 0.0570(8) 0.063(7) Uiso 1 calc R
C62 C 0.5016(8) 0.2578(9) 0.1975(8) 0.077(3) Uani 1 d .
H62 H 0.5655(8) 0.2903(9) 0.2015(8) 0.063(7) Uiso 1 calc R
C63 C 0.4556(7) 0.2544(7) 0.2713(7) 0.056(2) Uani 1 d .
H63 H 0.4839(7) 0.2856(7) 0.3355(7) 0.063(7) Uiso 1 calc R
C64 C 0.2587(7) 0.0872(7) -0.0330(7) 0.051(2) Uani 1 d .
C65 C 0.2538(7) 0.0008(7) -0.1188(7) 0.060(3) Uani 1 d .
H65 H 0.2536(7) -0.0579(7) -0.1176(7) 0.065(5) Uiso 1 calc R
C66 C 0.2492(8) -0.0015(9) -0.2066(8) 0.074(3) Uani 1 d .
H66 H 0.2460(8) -0.0618(9) -0.2628(8) 0.065(5) Uiso 1 calc R
C67 C 0.2492(8) 0.0816(11) -0.2138(9) 0.075(3) Uani 1 d .
H67 H 0.2455(8) 0.0793(11) -0.2733(9) 0.065(5) Uiso 1 calc R
C68 C 0.2549(9) 0.1683(9) -0.1290(9) 0.075(3) Uani 1 d .
H68 H 0.2561(9) 0.2268(9) -0.1307(9) 0.065(5) Uiso 1 calc R
C69 C 0.2588(8) 0.1709(8) -0.0423(8) 0.062(3) Uani 1 d .
H69 H 0.2616(8) 0.2315(8) 0.0135(8) 0.065(5) Uiso 1 calc R
B1 B 0.2605(7) -0.0380(8) 0.4059(7) 0.042(2) Uani 1 d .
B2 B 0.2143(8) 0.4193(7) 0.5211(8) 0.049(3) Uani 1 d .
B3 B 0.2580(8) 0.0917(8) 0.0700(7) 0.046(3) Uani 1 d .
C1S C 0.3357(19) 0.5129(18) -0.0587(17) 0.182(9) Uiso 1 d D
C2S C 0.2712(30) 0.4956(34) 0.0052(30) 0.367(24) Uiso 1 d D
C3S C 0.3308(32) 0.5595(32) 0.0951(33) 0.362(23) Uiso 1 d D
C4S C 0.4189(24) 0.6271(23) 0.1019(21) 0.231(12) Uiso 1 d D
C5S C 0.4924(22) 0.6500(21) 0.0479(21) 0.240(13) Uiso 1 d D
C6S C 0.4320(22) 0.5799(23) -0.0432(22) 0.258(14) Uiso 1 d D
C7S C 0.4827(31) 0.5473(35) -0.1234(25) 0.449(31) Uiso 1 d D
C8S C 0.0044(32) 0.6144(23) 0.0882(26) 0.323(19) Uiso 1 d D
C9S C 0.0173(20) 0.5731(25) -0.0101(25) 0.194(9) Uiso 1 d D
C10S C -0.0053(32) 0.5237(39) 0.0898(30) 0.301(18) Uiso 1 d D
C11S C -0.0133(32) 0.5704(30) 0.1758(32) 0.158(15) Uiso 0.50 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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
N3 U1 N5 128.2(2) . .
N3 U1 N1 132.3(2) . .
N5 U1 N1 91.0(2) . .
N3 U1 N2 95.1(2) . .
N5 U1 N2 128.2(2) . .
N1 U1 N2 73.6(2) . .
N3 U1 N6 87.7(2) . .
N5 U1 N6 73.2(2) . .
N1 U1 N6 134.3(2) . .
N2 U1 N6 83.0(2) . .
N3 U1 N4 73.6(2) . .
N5 U1 N4 86.7(2) . .
N1 U1 N4 84.4(2) . .
N2 U1 N4 137.9(2) . .
N6 U1 N4 135.1(2) . .
C13 N1 N11 105.9(7) . .
C13 N1 U1 126.4(5) . .
N11 N1 U1 127.0(5) . .
C23 N2 N21 106.8(7) . .
C23 N2 U1 127.2(6) . .
N21 N2 U1 125.8(5) . .
C33 N3 N31 105.8(7) . .
C33 N3 U1 123.0(6) . .
N31 N3 U1 130.0(5) . .
C43 N4 N41 106.7(7) . .
C43 N4 U1 126.7(6) . .
N41 N4 U1 126.4(5) . .
C53 N5 N51 106.7(7) . .
C53 N5 U1 124.4(6) . .
N51 N5 U1 128.4(5) . .
C63 N6 N61 106.4(7) . .
C63 N6 U1 125.4(6) . .
N61 N6 U1 128.2(5) . .
C11 N11 N1 109.1(7) . .
C11 N11 B1 129.2(7) . .
N1 N11 B1 121.5(6) . .
C21 N21 N2 108.1(7) . .
C21 N21 B1 128.4(7) . .
N2 N21 B1 122.5(6) . .
C31 N31 N3 109.3(7) . .
C31 N31 B2 128.2(7) . .
N3 N31 B2 121.9(7) . .
C41 N41 N4 108.0(7) . .
C41 N41 B2 128.2(7) . .
N4 N41 B2 122.4(7) . .
C51 N51 N5 108.0(7) . .
C51 N51 B3 127.1(8) . .
N5 N51 B3 124.0(7) . .
C61 N61 N6 108.2(8) . .
C61 N61 B3 128.3(8) . .
N6 N61 B3 122.3(7) . .
N11 C11 C12 108.4(8) . .
C13 C12 C11 105.9(8) . .
N1 C13 C12 110.6(8) . .
C15 C14 C19 115.4(9) . .
C15 C14 B1 123.8(8) . .
C19 C14 B1 120.8(8) . .
C14 C15 C16 122.3(10) . .
C17 C16 C15 120.1(11) . .
C16 C17 C18 120.0(10) . .
C17 C18 C19 119.3(10) . .
C18 C19 C14 122.8(10) . .
N21 C21 C22 110.5(8) . .
C21 C22 C23 104.1(9) . .
N2 C23 C22 110.4(9) . .
C29 C24 C25 116.1(8) . .
C29 C24 B1 122.3(8) . .
C25 C24 B1 121.5(8) . .
C26 C25 C24 121.9(10) . .
C27 C26 C25 119.4(10) . .
C28 C27 C26 121.4(10) . .
C27 C28 C29 119.2(11) . .
C28 C29 C24 121.9(10) . .
N31 C31 C32 109.6(8) . .
C31 C32 C33 104.9(8) . .
N3 C33 C32 110.3(8) . .
C35 C34 C39 115.7(9) . .
C35 C34 B2 123.1(8) . .
C39 C34 B2 121.1(8) . .
C34 C35 C36 121.0(9) . .
C37 C36 C35 120.5(10) . .
C38 C37 C36 120.1(10) . .
C37 C38 C39 118.8(11) . .
C38 C39 C34 123.8(9) . .
N41 C41 C42 110.3(8) . .
C41 C42 C43 104.2(8) . .
N4 C43 C42 110.8(8) . .
C49 C44 C45 116.3(9) . .
C49 C44 B2 120.2(8) . .
C45 C44 B2 123.5(9) . .
C44 C45 C46 120.8(10) . .
C47 C46 C45 120.9(11) . .
C46 C47 C48 120.0(11) . .
C47 C48 C49 119.3(11) . .
C44 C49 C48 122.6(10) . .
N51 C51 C52 109.6(9) . .
C51 C52 C53 105.9(9) . .
N5 C53 C52 109.8(8) . .
C55 C54 C59 115.3(9) . .
C55 C54 B3 124.4(8) . .
C59 C54 B3 120.4(8) . .
C56 C55 C54 122.7(10) . .
C57 C56 C55 120.6(11) . .
C58 C57 C56 119.0(11) . .
C57 C58 C59 120.7(11) . .
C58 C59 C54 121.7(10) . .
N61 C61 C62 110.6(9) . .
C61 C62 C63 105.0(9) . .
N6 C63 C62 109.9(9) . .
C65 C64 C69 114.8(9) . .
C65 C64 B3 123.1(8) . .
C69 C64 B3 122.0(9) . .
C64 C65 C66 121.8(10) . .
C67 C66 C65 122.3(11) . .
C66 C67 C68 116.5(10) . .
C69 C68 C67 121.4(10) . .
C68 C69 C64 123.1(10) . .
N21 B1 N11 107.8(7) . .
N21 B1 C14 108.1(7) . .
N11 B1 C14 108.7(7) . .
N21 B1 C24 107.3(7) . .
N11 B1 C24 108.7(7) . .
C14 B1 C24 115.9(7) . .
N41 B2 N31 109.0(7) . .
N41 B2 C34 107.0(8) . .
N31 B2 C34 110.6(7) . .
N41 B2 C44 107.6(7) . .
N31 B2 C44 106.7(8) . .
C34 B2 C44 115.8(7) . .
N61 B3 N51 108.1(7) . .
N61 B3 C64 108.4(7) . .
N51 B3 C64 106.7(8) . .
N61 B3 C54 108.5(7) . .
N51 B3 C54 109.1(7) . .
C64 B3 C54 115.8(8) . .
C2S C1S C6S 134.8(29) . .
C3S C2S C1S 99.1(33) . .
C2S C3S C4S 120.8(38) . .
C3S C4S C5S 145.3(35) . .
C6S C5S C4S 91.1(25) . .
C7S C6S C5S 115.2(24) . .
C7S C6S C1S 113.3(24) . .
C5S C6S C1S 127.6(27) . .
C9S C8S C10S 95.7(16) . .
C9S C8S C11S 137.0(30) . .
C10S C8S C11S 41.3(28) . .
C10S C9S C8S 135.4(28) 2_565 .
C11S C10S C9S 143.1(42) . 2_565
C11S C10S C8S 88.1(47) . .
C9S C10S C8S 127.8(31) 2_565 .
C10S C11S C8S 50.6(25) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N3 2.487(7) .
U1 N5 2.497(7) .
U1 N1 2.518(7) .
U1 N2 2.531(6) .
U1 N6 2.558(7) .
U1 N4 2.569(7) .
N1 C13 1.350(11) .
N1 N11 1.361(9) .
N2 C23 1.340(11) .
N2 N21 1.347(9) .
N3 C33 1.348(11) .
N3 N31 1.353(9) .
N4 C43 1.334(10) .
N4 N41 1.362(9) .
N5 C53 1.333(11) .
N5 N51 1.362(9) .
N6 C63 1.338(11) .
N6 N61 1.359(10) .
N11 C11 1.346(11) .
N11 B1 1.583(12) .
N21 C21 1.336(11) .
N21 B1 1.572(12) .
N31 C31 1.328(11) .
N31 B2 1.581(13) .
N41 C41 1.342(11) .
N41 B2 1.579(12) .
N51 C51 1.333(11) .
N51 B3 1.587(12) .
N61 C61 1.329(11) .
N61 B3 1.585(13) .
C11 C12 1.367(13) .
C12 C13 1.355(12) .
C14 C15 1.381(12) .
C14 C19 1.402(13) .
C14 B1 1.604(14) .
C15 C16 1.398(14) .
C16 C17 1.36(2) .
C17 C18 1.38(2) .
C18 C19 1.383(14) .
C21 C22 1.354(13) .
C22 C23 1.374(13) .
C24 C29 1.392(13) .
C24 C25 1.393(13) .
C24 B1 1.622(12) .
C25 C26 1.373(13) .
C26 C27 1.36(2) .
C27 C28 1.35(2) .
C28 C29 1.382(13) .
C31 C32 1.355(13) .
C32 C33 1.368(13) .
C34 C35 1.385(12) .
C34 C39 1.402(12) .
C34 B2 1.593(14) .
C35 C36 1.392(14) .
C36 C37 1.39(2) .
C37 C38 1.35(2) .
C38 C39 1.379(14) .
C41 C42 1.359(12) .
C42 C43 1.379(13) .
C44 C49 1.382(13) .
C44 C45 1.391(12) .
C44 B2 1.630(14) .
C45 C46 1.401(14) .
C46 C47 1.34(2) .
C47 C48 1.38(2) .
C48 C49 1.382(14) .
C51 C52 1.340(14) .
C52 C53 1.361(13) .
C54 C55 1.371(12) .
C54 C59 1.390(13) .
C54 B3 1.615(13) .
C55 C56 1.368(13) .
C56 C57 1.35(2) .
C57 C58 1.34(2) .
C58 C59 1.384(15) .
C61 C62 1.335(15) .
C62 C63 1.376(14) .
C64 C65 1.374(13) .
C64 C69 1.393(13) .
C64 B3 1.609(14) .
C65 C66 1.380(14) .
C66 C67 1.366(15) .
C67 C68 1.37(2) .
C68 C69 1.361(14) .
C1S C2S 1.47(2) .
C1S C6S 1.50(3) .
C2S C3S 1.42(2) .
C3S C4S 1.46(2) .
C4S C5S 1.47(2) .
C5S C6S 1.45(2) .
C6S C7S 1.38(2) .
C8S C9S 1.41(2) .
C8S C10S 1.43(2) .
C8S C11S 1.85(7) .
C9S C10S 1.41(4) 2_565
C10S C11S 1.22(5) .
C10S C9S 1.41(4) 2_565
