#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:18:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046238.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_7046238
loop_
_publ_author_name
'Maria, Leonor'
'Santos, Isabel C.'
'Santos, Isabel'
_publ_section_title
;
 Uranium(iii) complexes supported by hydrobis(mercaptoimidazolyl)borates:
 synthesis and oxidation chemistry.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10601
_journal_page_last               10612
_journal_paper_doi               10.1039/c8dt01149d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'2(C32 H37 B2 I N10 S5 U), C12 H9 N2, 7(C2 H3 N)'
_chemical_formula_sum            'C90 H104 B4 I2 N29 S10 U2'
_chemical_formula_weight         2685.72
_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_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
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.001(2)
_cell_angle_beta                 105.549(2)
_cell_angle_gamma                103.819(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7351(6)
_cell_length_b                   16.1789(9)
_cell_length_c                   17.9924(10)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.25
_cell_volume                     2827.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36066
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.3234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1317
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.916
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+17.3511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                9083
_reflns_number_total             10519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01149d2.cif
_cod_data_source_block           comp7
_cod_depositor_comments
'Adding full bibliography for 7046238--7046244.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7046238
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
U1 U 0.07896(2) 0.178436(15) 0.298384(14) 0.01642(8) Uani 1 1 d .
I1 I 0.13167(4) 0.37894(3) 0.32402(3) 0.02481(11) Uani 1 1 d .
S1 S 0.36128(16) 0.22715(11) 0.38315(10) 0.0234(4) Uani 1 1 d .
S2 S 0.07392(17) 0.05203(11) 0.38873(10) 0.0227(3) Uani 1 1 d .
S3 S 0.17282(17) 0.04588(11) 0.22819(10) 0.0231(4) Uani 1 1 d .
S4 S -0.06276(16) 0.18471(11) 0.14420(10) 0.0237(4) Uani 1 1 d .
S5 S -0.17423(19) 0.03539(13) 0.22330(12) 0.0324(4) Uani 1 1 d .
N1 N 0.5235(6) 0.3749(4) 0.4971(4) 0.0297(14) Uani 1 1 d .
N2 N 0.3293(6) 0.3245(4) 0.5140(3) 0.0235(12) Uani 1 1 d .
N3 N 0.2028(6) 0.0466(4) 0.5380(4) 0.0261(13) Uani 1 1 d .
N4 N 0.2058(6) 0.1799(4) 0.5309(3) 0.0222(12) Uani 1 1 d .
N5 N 0.1624(6) -0.0064(4) 0.0744(3) 0.0287(13) Uani 1 1 d .
N6 N 0.2130(6) 0.1355(4) 0.1149(3) 0.0241(12) Uani 1 1 d .
N7 N -0.0076(7) 0.3240(5) 0.0793(4) 0.0426(17) Uani 1 1 d U
N8 N 0.1689(6) 0.2822(4) 0.1256(4) 0.0256(13) Uani 1 1 d .
N9 N -0.3356(6) 0.1067(4) 0.2950(4) 0.0344(15) Uani 1 1 d .
N10 N -0.1239(5) 0.1888(4) 0.3340(4) 0.0288(14) Uani 1 1 d .
C1 C 0.4035(7) 0.3116(4) 0.4664(4) 0.0223(14) Uani 1 1 d .
C2 C 0.5259(8) 0.4288(5) 0.5662(5) 0.0396(19) Uani 1 1 d .
H2 H 0.5983 0.4787 0.5998 0.047 Uiso 1 1 calc R
C3 C 0.4073(8) 0.3973(5) 0.5766(5) 0.0361(18) Uani 1 1 d .
H3 H 0.3804 0.4207 0.6199 0.043 Uiso 1 1 calc R
C4 C 0.6336(8) 0.3838(6) 0.4638(6) 0.043(2) Uani 1 1 d .
H4A H 0.6889 0.3469 0.4829 0.065 Uiso 1 1 calc R
H4B H 0.6900 0.4454 0.4805 0.065 Uiso 1 1 calc R
H4C H 0.5962 0.3652 0.4054 0.065 Uiso 1 1 calc R
C5 C 0.1660(6) 0.0964(4) 0.4883(4) 0.0209(14) Uani 1 1 d .
C8 C 0.1820(8) -0.0477(5) 0.5164(5) 0.0326(17) Uani 1 1 d .
H8A H 0.1060 -0.0781 0.5317 0.049 Uiso 1 1 calc R
H8B H 0.2643 -0.0605 0.5442 0.049 Uiso 1 1 calc R
H8C H 0.1617 -0.0681 0.4587 0.049 Uiso 1 1 calc R
C6 C 0.2677(8) 0.1005(5) 0.6142(5) 0.0341(17) Uani 1 1 d .
H6 H 0.3044 0.0828 0.6610 0.041 Uiso 1 1 calc R
C7 C 0.2689(8) 0.1817(5) 0.6097(4) 0.0313(17) Uani 1 1 d .
H7 H 0.3067 0.2326 0.6531 0.038 Uiso 1 1 calc R
C9 C 0.1034(7) 0.3110(4) 0.5474(4) 0.0242(15) Uani 1 1 d .
C10 C 0.1011(7) 0.3970(5) 0.5446(4) 0.0283(16) Uani 1 1 d .
H10 H 0.1537 0.4281 0.5176 0.034 Uiso 1 1 calc R
C11 C 0.0236(8) 0.4376(5) 0.5804(4) 0.0316(17) Uani 1 1 d .
H11 H 0.0255 0.4962 0.5784 0.038 Uiso 1 1 calc R
C12 C -0.0541(9) 0.3946(6) 0.6179(5) 0.043(2) Uani 1 1 d .
H12 H -0.1056 0.4229 0.6430 0.052 Uiso 1 1 calc R
C13 C -0.0577(9) 0.3089(6) 0.6194(6) 0.045(2) Uani 1 1 d .
H13 H -0.1149 0.2771 0.6436 0.054 Uiso 1 1 calc R
C14 C 0.0218(8) 0.2696(5) 0.5856(5) 0.0354(18) Uani 1 1 d .
H14 H 0.0201 0.2114 0.5888 0.042 Uiso 1 1 calc R
C15 C 0.1826(6) 0.0607(4) 0.1369(4) 0.0218(14) Uani 1 1 d .
C16 C 0.1785(8) 0.0273(5) 0.0112(4) 0.0355(18) Uani 1 1 d .
H16 H 0.1697 -0.0051 -0.0403 0.043 Uiso 1 1 calc R
C17 C 0.2088(7) 0.1145(5) 0.0365(4) 0.0301(16) Uani 1 1 d .
H17 H 0.2248 0.1554 0.0055 0.036 Uiso 1 1 calc R
C18 C 0.1295(10) -0.0993(5) 0.0740(5) 0.041(2) Uani 1 1 d .
H18A H 0.1955 -0.1074 0.1195 0.061 Uiso 1 1 calc R
H18B H 0.1325 -0.1336 0.0243 0.061 Uiso 1 1 calc R
H18C H 0.0383 -0.1193 0.0779 0.061 Uiso 1 1 calc R
C19 C 0.0377(7) 0.2663(5) 0.1170(4) 0.0253(15) Uani 1 1 d .
C20 C 0.0973(10) 0.3752(6) 0.0633(6) 0.052(2) Uani 1 1 d .
H20 H 0.0933 0.4204 0.0362 0.063 Uiso 1 1 calc R
C21 C 0.2070(8) 0.3507(5) 0.0925(5) 0.0391(19) Uani 1 1 d .
H21 H 0.2953 0.3760 0.0907 0.047 Uiso 1 1 calc R
C22 C -0.1469(10) 0.3292(7) 0.0597(8) 0.066(3) Uani 1 1 d .
H22A H -0.1655 0.3565 0.0150 0.099 Uiso 1 1 calc R
H22B H -0.1576 0.3647 0.1062 0.099 Uiso 1 1 calc R
H22C H -0.2105 0.2698 0.0447 0.099 Uiso 1 1 calc R
C23 C 0.4167(7) 0.2771(5) 0.1913(4) 0.0252(15) Uani 1 1 d .
C24 C 0.5036(7) 0.2336(5) 0.1704(5) 0.0316(17) Uani 1 1 d .
H24 H 0.4662 0.1748 0.1383 0.038 Uiso 1 1 calc R
C25 C 0.6430(8) 0.2722(6) 0.1941(5) 0.0397(19) Uani 1 1 d .
H25 H 0.6991 0.2396 0.1789 0.048 Uiso 1 1 calc R
C26 C 0.6989(8) 0.3569(6) 0.2392(5) 0.043(2) Uani 1 1 d .
H26 H 0.7941 0.3837 0.2558 0.052 Uiso 1 1 calc R
C27 C 0.6169(9) 0.4031(6) 0.2604(5) 0.050(2) Uani 1 1 d .
H27 H 0.6551 0.4626 0.2908 0.060 Uiso 1 1 calc R
C28 C 0.4783(8) 0.3633(5) 0.2376(5) 0.039(2) Uani 1 1 d .
H28 H 0.4235 0.3960 0.2541 0.047 Uiso 1 1 calc R
C29 C -0.2149(6) 0.1114(5) 0.2847(4) 0.0238(15) Uani 1 1 d .
C30 C -0.3164(8) 0.1831(5) 0.3527(5) 0.0383(19) Uani 1 1 d .
H30 H -0.3828 0.1989 0.3731 0.046 Uiso 1 1 calc R
C31 C -0.1836(8) 0.2298(5) 0.3736(5) 0.0351(18) Uani 1 1 d .
H31 H -0.1411 0.2848 0.4120 0.042 Uiso 1 1 calc R
C32 C -0.4622(8) 0.0403(6) 0.2542(6) 0.046(2) Uani 1 1 d .
H32A H -0.4541 0.0011 0.2088 0.069 Uiso 1 1 calc R
H32B H -0.5322 0.0680 0.2349 0.069 Uiso 1 1 calc R
H32C H -0.4872 0.0062 0.2908 0.069 Uiso 1 1 calc R
B1 B 0.1859(8) 0.2632(5) 0.5028(4) 0.0205(15) Uani 1 1 d .
B2 B 0.2579(8) 0.2308(5) 0.1685(5) 0.0233(16) Uani 1 1 d .
N13 N 0.8134(16) 0.7662(9) 0.1033(8) 0.115(5) Uani 1 1 d .
C43 C 0.8734(15) 0.7966(8) 0.1668(7) 0.072(3) Uani 1 1 d .
C44 C 0.9476(16) 0.8355(8) 0.2465(8) 0.093(5) Uani 1 1 d .
H44A H 0.9676 0.8996 0.2565 0.140 Uiso 1 1 calc R
H44B H 1.0327 0.8204 0.2595 0.140 Uiso 1 1 calc R
H44C H 0.8949 0.8141 0.2799 0.140 Uiso 1 1 calc R
N14 N 0.6539(18) 0.6292(9) 0.2362(9) 0.123(5) Uani 1 1 d .
C45 C 0.7299(19) 0.6022(10) 0.2096(9) 0.095(5) Uani 1 1 d .
C46 C 0.8262(19) 0.5701(11) 0.1770(11) 0.118(6) Uani 1 1 d .
H46A H 0.7949 0.5597 0.1189 0.178 Uiso 1 1 calc R
H46B H 0.8322 0.5150 0.1912 0.178 Uiso 1 1 calc R
H46C H 0.9158 0.6142 0.1994 0.178 Uiso 1 1 calc R
N15 N 0.6604(15) 0.4741(9) 0.9701(8) 0.115(4) Uiso 1 1 d .
C47 C 0.5868(15) 0.4236(9) 0.9908(8) 0.084(4) Uiso 1 1 d .
C48 C 0.5069(17) 0.3608(11) 1.0191(10) 0.110(5) Uiso 1 1 d .
H48A H 0.4766 0.3029 0.9812 0.166 Uiso 1 1 calc R
H48B H 0.4278 0.3785 1.0242 0.166 Uiso 1 1 calc R
H48C H 0.5613 0.3577 1.0712 0.166 Uiso 1 1 calc R
N16 N 0.5000 0.0000 0.0000 0.177(10) Uiso 1 2 d SD
C49 C 0.545(3) 0.0701(13) -0.0148(17) 0.093(8) Uiso 0.50 1 d PD
C50 C 0.573(3) 0.1493(17) -0.0523(18) 0.102(9) Uiso 0.50 1 d PD
H50A H 0.5100 0.1341 -0.1067 0.153 Uiso 0.50 1 calc PR
H50B H 0.6665 0.1632 -0.0538 0.153 Uiso 0.50 1 calc PR
H50C H 0.5618 0.2006 -0.0201 0.153 Uiso 0.50 1 calc PR
N17 N 0.6214(15) 0.1139(10) 0.6352(9) 0.046(4) Uiso 0.50 1 d P
N18 N 0.629(2) 0.1915(14) 0.6453(12) 0.074(5) Uiso 0.50 1 d P
C51 C 0.5645(13) 0.0651(8) 0.5731(8) 0.073(3) Uiso 1 1 d .
C52 C 0.5699(11) -0.0234(7) 0.5646(7) 0.062(3) Uiso 1 1 d .
H52 H 0.6179 -0.0395 0.6096 0.074 Uiso 1 1 calc R
C53 C 0.4910(12) 0.0844(8) 0.5053(7) 0.071(3) Uiso 1 1 d .
H53 H 0.4838 0.1422 0.5086 0.085 Uiso 1 1 calc R
C57 C 0.873(3) 0.4060(17) 0.8614(15) 0.077(7) Uiso 0.50 1 d PD
H57 H 0.9400 0.4534 0.9023 0.092 Uiso 0.50 1 calc PR
C58 C 0.776(2) 0.4057(19) 0.7984(16) 0.086(8) Uiso 0.50 1 d PD
H58 H 0.7642 0.4623 0.7999 0.103 Uiso 0.50 1 calc PR
C59 C 0.691(3) 0.3469(17) 0.7346(16) 0.081(7) Uiso 0.50 1 d PD
H59 H 0.6243 0.3628 0.6983 0.097 Uiso 0.50 1 calc PR
C54 C 0.698(3) 0.2542(18) 0.7181(17) 0.084(7) Uiso 0.50 1 d PD
C55 C 0.773(2) 0.2314(17) 0.7831(15) 0.073(6) Uiso 0.50 1 d PD
H55 H 0.7744 0.1728 0.7823 0.088 Uiso 0.50 1 calc PR
C56 C 0.843(3) 0.2998(19) 0.8472(18) 0.091(8) Uiso 0.50 1 d PD
H56 H 0.8840 0.2827 0.8935 0.109 Uiso 0.50 1 calc PR
H1A H 0.120(13) 0.237(8) 0.434(8) 0.109 Uiso 1 1 d .
H2A H 0.233(13) 0.226(8) 0.223(8) 0.109 Uiso 1 1 d .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N10 U1 S4 86.86(14) . .
N10 U1 S2 82.65(14) . .
S4 U1 S2 136.49(5) . .
N10 U1 S3 137.79(15) . .
S4 U1 S3 88.76(5) . .
S2 U1 S3 72.18(5) . .
N10 U1 S1 135.12(15) . .
S4 U1 S1 131.61(5) . .
S2 U1 S1 81.31(5) . .
S3 U1 S1 74.45(5) . .
N10 U1 S5 60.43(15) . .
S4 U1 S5 67.00(5) . .
S2 U1 S5 71.13(5) . .
S3 U1 S5 79.30(5) . .
S1 U1 S5 146.59(5) . .
N10 U1 C29 26.7(2) . .
S4 U1 C29 75.71(13) . .
S2 U1 C29 76.21(14) . .
S3 U1 C29 112.31(14) . .
S1 U1 C29 152.66(13) . .
S5 U1 C29 33.75(14) . .
N10 U1 I1 81.89(14) . .
S4 U1 I1 79.94(4) . .
S2 U1 I1 139.12(3) . .
S3 U1 I1 138.31(4) . .
S1 U1 I1 83.51(4) . .
S5 U1 I1 129.81(4) . .
C29 U1 I1 103.56(14) . .
N10 U1 H1A 65(3) . .
S4 U1 H1A 143(3) . .
S2 U1 H1A 66(3) . .
S3 U1 H1A 128(3) . .
S1 U1 H1A 70(3) . .
S5 U1 H1A 113(3) . .
C29 U1 H1A 87(3) . .
I1 U1 H1A 73(3) . .
N10 U1 H2A 147(3) . .
S4 U1 H2A 68(3) . .
S2 U1 H2A 130(3) . .
S3 U1 H2A 65(3) . .
S1 U1 H2A 64(3) . .
S5 U1 H2A 122(3) . .
C29 U1 H2A 143(3) . .
I1 U1 H2A 74(3) . .
H1A U1 H2A 125(4) . .
C1 S1 U1 110.3(2) . .
C5 S2 U1 113.1(2) . .
C15 S3 U1 108.9(2) . .
C19 S4 U1 108.6(2) . .
C29 S5 U1 76.0(2) . .
C1 N1 C2 108.9(6) . .
C1 N1 C4 125.4(6) . .
C2 N1 C4 125.7(6) . .
C1 N2 C3 107.5(6) . .
C1 N2 B1 125.1(5) . .
C3 N2 B1 127.1(6) . .
C5 N3 C6 108.6(6) . .
C5 N3 C8 126.8(6) . .
C6 N3 C8 124.6(6) . .
C5 N4 C7 107.5(6) . .
C5 N4 B1 129.1(6) . .
C7 N4 B1 123.4(6) . .
C15 N5 C16 108.9(6) . .
C15 N5 C18 125.6(6) . .
C16 N5 C18 125.6(6) . .
C15 N6 C17 108.0(6) . .
C15 N6 B2 127.1(6) . .
C17 N6 B2 124.7(6) . .
C19 N7 C20 108.3(7) . .
C19 N7 C22 124.9(7) . .
C20 N7 C22 126.8(8) . .
C19 N8 C21 108.3(6) . .
C19 N8 B2 123.1(6) . .
C21 N8 B2 128.5(6) . .
C29 N9 C30 106.8(6) . .
C29 N9 C32 128.2(7) . .
C30 N9 C32 125.0(7) . .
C31 N10 C29 109.4(6) . .
C31 N10 U1 151.2(5) . .
C29 N10 U1 99.4(4) . .
N2 C1 N1 108.1(6) . .
N2 C1 S1 127.6(5) . .
N1 C1 S1 124.2(5) . .
C3 C2 N1 106.8(6) . .
C3 C2 H2 126.6 . .
N1 C2 H2 126.6 . .
C2 C3 N2 108.6(7) . .
C2 C3 H3 125.7 . .
N2 C3 H3 125.7 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N4 C5 N3 108.3(6) . .
N4 C5 S2 129.1(5) . .
N3 C5 S2 122.5(5) . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C6 N3 106.8(7) . .
C7 C6 H6 126.6 . .
N3 C6 H6 126.6 . .
C6 C7 N4 108.8(7) . .
C6 C7 H7 125.6 . .
N4 C7 H7 125.6 . .
C14 C9 C10 115.7(6) . .
C14 C9 B1 122.8(6) . .
C10 C9 B1 121.3(6) . .
C11 C10 C9 121.5(7) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C12 C11 C10 120.7(7) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.2(7) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 120.0(8) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C9 C14 C13 122.8(8) . .
C9 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
N6 C15 N5 107.9(6) . .
N6 C15 S3 128.9(5) . .
N5 C15 S3 123.2(5) . .
C17 C16 N5 106.5(6) . .
C17 C16 H16 126.8 . .
N5 C16 H16 126.8 . .
C16 C17 N6 108.8(7) . .
C16 C17 H17 125.6 . .
N6 C17 H17 125.6 . .
N5 C18 H18A 109.5 . .
N5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N8 C19 N7 107.8(6) . .
N8 C19 S4 127.6(5) . .
N7 C19 S4 124.5(5) . .
C21 C20 N7 108.0(7) . .
C21 C20 H20 126.0 . .
N7 C20 H20 126.0 . .
C20 C21 N8 107.6(7) . .
C20 C21 H21 126.2 . .
N8 C21 H21 126.2 . .
N7 C22 H22A 109.5 . .
N7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 115.3(7) . .
C24 C23 B2 122.8(7) . .
C28 C23 B2 121.8(6) . .
C23 C24 C25 122.9(8) . .
C23 C24 H24 118.5 . .
C25 C24 H24 118.5 . .
C26 C25 C24 119.6(8) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 119.6(8) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C27 C28 120.2(8) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C23 122.3(8) . .
C27 C28 H28 118.9 . .
C23 C28 H28 118.9 . .
N9 C29 N10 107.6(6) . .
N9 C29 S5 128.2(6) . .
N10 C29 S5 124.1(5) . .
N9 C29 U1 161.5(5) . .
N10 C29 U1 53.9(3) . .
S5 C29 U1 70.3(2) . .
C31 C30 N9 106.0(7) . .
C31 C30 H30 127.0 . .
N9 C30 H30 127.0 . .
N10 C31 C30 110.2(7) . .
N10 C31 H31 124.9 . .
C30 C31 H31 124.9 . .
N9 C32 H32A 109.5 . .
N9 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N9 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 B1 N4 107.2(5) . .
N2 B1 C9 112.8(5) . .
N4 B1 C9 112.8(6) . .
N2 B1 H1A 111(6) . .
N4 B1 H1A 105(6) . .
C9 B1 H1A 108(6) . .
N8 B2 N6 108.1(6) . .
N8 B2 C23 113.6(6) . .
N6 B2 C23 112.0(6) . .
N8 B2 H2A 107(7) . .
N6 B2 H2A 107(7) . .
C23 B2 H2A 109(7) . .
N13 C43 C44 179.2(19) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N14 C45 C46 179.0(17) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N15 C47 C48 175.5(17) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 N16 C49 180(2) . 2_655
N16 C49 C50 167(3) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 N17 N18 120.8(18) . .
N17 N18 C54 124(2) . .
N17 C51 C53 126.2(14) . .
N17 C51 C52 117.4(14) . .
C53 C51 C52 116.4(11) . .
C53 C52 C51 121.8(11) 2_656 .
C53 C52 H52 119.1 2_656 .
C51 C52 H52 119.1 . .
C52 C53 C51 121.8(12) 2_656 .
C52 C53 H53 119.1 2_656 .
C51 C53 H53 119.1 . .
C58 C57 C56 98(2) . .
C58 C57 H57 130.9 . .
C56 C57 H57 130.9 . .
C59 C58 C57 136(3) . .
C59 C58 H58 112.1 . .
C57 C58 H58 112.1 . .
C58 C59 C54 121(3) . .
C58 C59 H59 119.7 . .
C54 C59 H59 119.7 . .
C55 C54 N18 121(2) . .
C55 C54 C59 115(2) . .
N18 C54 C59 124(2) . .
C56 C55 C54 114(3) . .
C56 C55 H55 122.9 . .
C54 C55 H55 122.9 . .
C55 C56 C57 133(3) . .
C55 C56 H56 113.5 . .
C57 C56 H56 113.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N10 2.463(6) .
U1 S4 2.8160(17) .
U1 S2 2.8243(17) .
U1 S3 2.8254(16) .
U1 S1 2.8453(16) .
U1 S5 2.9171(19) .
U1 C29 3.007(6) .
U1 I1 3.0854(5) .
U1 H1A 2.34(13) .
U1 H2A 2.47(13) .
S1 C1 1.716(7) .
S2 C5 1.722(7) .
S3 C15 1.726(7) .
S4 C19 1.724(7) .
S5 C29 1.722(7) .
N1 C1 1.344(9) .
N1 C2 1.378(10) .
N1 C4 1.452(10) .
N2 C1 1.338(9) .
N2 C3 1.386(9) .
N2 B1 1.558(9) .
N3 C5 1.350(9) .
N3 C6 1.383(10) .
N3 C8 1.453(9) .
N4 C5 1.335(8) .
N4 C7 1.390(9) .
N4 B1 1.560(9) .
N5 C15 1.350(9) .
N5 C16 1.377(10) .
N5 C18 1.457(10) .
N6 C15 1.333(9) .
N6 C17 1.377(9) .
N6 B2 1.556(10) .
N7 C19 1.353(10) .
N7 C20 1.359(11) .
N7 C22 1.468(11) .
N8 C19 1.331(9) .
N8 C21 1.377(10) .
N8 B2 1.551(10) .
N9 C29 1.345(9) .
N9 C30 1.401(10) .
N9 C32 1.426(10) .
N10 C31 1.281(10) .
N10 C29 1.370(9) .
C2 C3 1.330(11) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C6 C7 1.328(11) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C9 C14 1.374(10) .
C9 C10 1.407(10) .
C9 B1 1.588(10) .
C10 C11 1.393(10) .
C10 H10 0.9500 .
C11 C12 1.351(12) .
C11 H11 0.9500 .
C12 C13 1.382(12) .
C12 H12 0.9500 .
C13 C14 1.381(11) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C16 C17 1.335(11) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C20 C21 1.334(12) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.385(10) .
C23 C28 1.391(11) .
C23 B2 1.594(10) .
C24 C25 1.390(11) .
C24 H24 0.9500 .
C25 C26 1.362(12) .
C25 H25 0.9500 .
C26 C27 1.369(13) .
C26 H26 0.9500 .
C27 C28 1.385(11) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C30 C31 1.358(11) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
B1 H1A 1.19(13) .
B2 H2A 1.10(13) .
N13 C43 1.105(16) .
C43 C44 1.387(18) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N14 C45 1.18(2) .
C45 C46 1.47(2) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
N15 C47 1.177(17) .
C47 C48 1.423(19) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N16 C49 1.225(16) .
N16 C49 1.225(16) 2_655
C49 C50 1.554(18) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
N17 C51 1.158(18) .
N17 N18 1.22(2) .
N18 C54 1.40(3) .
C51 C53 1.394(16) .
C51 C52 1.431(16) .
C52 C53 1.342(15) 2_656
C52 H52 0.9500 .
C53 C52 1.342(15) 2_656
C53 H53 0.9500 .
C57 C58 1.32(4) .
C57 C56 1.63(4) .
C57 H57 0.9500 .
C58 C59 1.30(4) .
C58 H58 0.9500 .
C59 C54 1.50(4) .
C59 H59 0.9500 .
C54 C55 1.39(4) .
C55 C56 1.35(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
