#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:06:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178985 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/08/4120818.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_4120818
loop_
_publ_author_name
'Ashleigh L. Ward'
'Heather L. Buckley'
'Wayne W. Lukens'
'John Arnold'
_publ_section_title
;
 Synthesis and Characterization of Thorium(IV) and Uranium(IV) Corrole
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13965
_journal_page_last               13971
_journal_paper_doi               10.1021/ja407203s
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C96 H94 Cl2 N8 O6 U2'
_chemical_formula_sum            'C96 H94 Cl2 N8 O6 U2'
_chemical_formula_weight         2002.75
_chemical_name_common            'Complex 2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.272(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.0738(14)
_cell_length_b                   23.6955(12)
_cell_length_c                   20.6036(11)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.29
_cell_volume                     11051.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      a
_exptl_crystal_description       needle
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         3.002
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0527
_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)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                6768
_reflns_number_total             10080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407203s_si_002_2.cif
_cod_data_source_block           (2)
_cod_original_cell_volume        11051.0(10)
_cod_database_code               4120818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.4607(3) 0.6131(3) 0.9814(4) 0.0284(18) Uani 1 1 d .
C2 C 0.4475(3) 0.5699(3) 1.0174(4) 0.0302(19) Uani 1 1 d .
C3 C 0.4378(3) 0.5106(3) 1.0076(4) 0.0323(19) Uani 1 1 d .
H025 H 0.4494 0.4861 0.9817 0.039 Uiso 1 1 calc R
C4 C 0.4089(3) 0.4953(3) 1.0419(4) 0.035(2) Uani 1 1 d .
H044 H 0.3969 0.4582 1.0447 0.042 Uiso 1 1 calc R
C5 C 0.4000(3) 0.5450(3) 1.0729(4) 0.0282(18) Uani 1 1 d .
C6 C 0.3627(3) 0.5540(3) 1.0997(4) 0.0285(18) Uani 1 1 d .
C7 C 0.3497(3) 0.6086(3) 1.1134(4) 0.0268(18) Uani 1 1 d .
C8 C 0.3094(3) 0.6223(3) 1.1373(4) 0.0294(18) Uani 1 1 d .
H022 H 0.2893 0.5960 1.1496 0.035 Uiso 1 1 calc R
C9 C 0.3059(3) 0.6791(3) 1.1389(4) 0.0265(17) Uani 1 1 d .
H013 H 0.2837 0.6996 1.1540 0.032 Uiso 1 1 calc R
C10 C 0.3418(3) 0.7033(3) 1.1137(4) 0.0258(18) Uani 1 1 d .
C11 C 0.3424(3) 0.7602(3) 1.0956(4) 0.0282(18) Uani 1 1 d .
C12 C 0.3653(3) 0.7797(3) 1.0513(4) 0.0289(18) Uani 1 1 d .
C13 C 0.3503(3) 0.8330(3) 1.0102(4) 0.0276(18) Uani 1 1 d .
H023 H 0.3307 0.8639 1.0162 0.033 Uiso 1 1 calc R
C14 C 0.3694(3) 0.8306(3) 0.9616(4) 0.035(2) Uani 1 1 d .
H042 H 0.3641 0.8594 0.9262 0.041 Uiso 1 1 calc R
C15 C 0.3987(3) 0.7778(3) 0.9718(4) 0.0286(18) Uani 1 1 d .
C16 C 0.4214(3) 0.7575(3) 0.9296(4) 0.0315(19) Uani 1 1 d .
C17 C 0.4461(3) 0.7013(3) 0.9422(4) 0.0283(18) Uani 1 1 d .
C18 C 0.4590(3) 0.6702(4) 0.8945(5) 0.037(2) Uani 1 1 d .
H030 H 0.4603 0.6845 0.8524 0.044 Uiso 1 1 calc R
C19 C 0.4689(3) 0.6165(3) 0.9200(4) 0.035(2) Uani 1 1 d .
H029 H 0.4797 0.5862 0.9000 0.042 Uiso 1 1 calc R
C20 C 0.4138(4) 0.7916(3) 0.8637(4) 0.0328(19) Uani 1 1 d .
C21 C 0.4590(4) 0.8224(4) 0.8706(5) 0.047(2) Uani 1 1 d .
C22 C 0.4505(5) 0.8516(5) 0.8060(6) 0.073(3) Uani 1 1 d .
H068 H 0.4816 0.8738 0.8106 0.087 Uiso 1 1 calc R
C23 C 0.3960(5) 0.8480(5) 0.7344(6) 0.072(3) Uani 1 1 d .
C24 C 0.3534(5) 0.8170(4) 0.7295(5) 0.054(3) Uani 1 1 d .
H045 H 0.3165 0.8148 0.6811 0.065 Uiso 1 1 calc R
C25 C 0.3605(4) 0.7876(4) 0.7921(5) 0.044(2) Uani 1 1 d .
C26 C 0.3099(4) 0.7521(4) 0.7810(5) 0.064(3) Uani 1 1 d .
H05A H 0.3225 0.7126 0.7931 0.096 Uiso 1 1 calc R
H05B H 0.2763 0.7549 0.7269 0.096 Uiso 1 1 calc R
H05C H 0.2982 0.7656 0.8155 0.096 Uiso 1 1 calc R
C27 C 0.5188(4) 0.8252(5) 0.9473(6) 0.076(4) Uani 1 1 d .
H06D H 0.5161 0.8499 0.9834 0.114 Uiso 1 1 calc R
H06E H 0.5483 0.8402 0.9384 0.114 Uiso 1 1 calc R
H06F H 0.5305 0.7872 0.9696 0.114 Uiso 1 1 calc R
C28 C 0.3907(6) 0.8827(7) 0.6673(7) 0.114(6) Uani 1 1 d .
H07D H 0.3526 0.9022 0.6391 0.171 Uiso 1 1 calc R
H07E H 0.3935 0.8573 0.6318 0.171 Uiso 1 1 calc R
H07F H 0.4228 0.9104 0.6885 0.171 Uiso 1 1 calc R
C29 C 0.3152(3) 0.8026(3) 1.1189(4) 0.0255(17) Uani 1 1 d .
C30 C 0.3504(3) 0.8453(3) 1.1713(4) 0.0293(18) Uani 1 1 d .
H028 H 0.3912 0.8472 1.1900 0.035 Uiso 1 1 calc R
C31 C 0.3261(3) 0.8853(3) 1.1962(4) 0.036(2) Uani 1 1 d .
H046 H 0.3503 0.9138 1.2320 0.043 Uiso 1 1 calc R
C32 C 0.2662(3) 0.8828(3) 1.1682(4) 0.0302(18) Uani 1 1 d .
C33 C 0.2301(3) 0.8421(3) 1.1133(4) 0.0242(17) Uani 1 1 d .
H017 H 0.1889 0.8409 1.0926 0.029 Uiso 1 1 calc R
C34 C 0.2562(3) 0.8026(3) 1.0893(4) 0.0285(18) Uani 1 1 d .
H031 H 0.2318 0.7752 1.0514 0.034 Uiso 1 1 calc R
C35 C 0.1838(4) 0.9273(4) 1.1589(5) 0.051(2) Uani 1 1 d .
H06A H 0.1654 0.9365 1.1038 0.076 Uiso 1 1 calc R
H06B H 0.1752 0.9572 1.1840 0.076 Uiso 1 1 calc R
H06C H 0.1681 0.8914 1.1635 0.076 Uiso 1 1 calc R
C36 C 0.3303(3) 0.5051(3) 1.1053(4) 0.0309(19) Uani 1 1 d .
C37 C 0.2708(3) 0.4958(3) 1.0470(4) 0.0299(18) Uani 1 1 d .
C38 C 0.2409(4) 0.4520(4) 1.0523(5) 0.048(2) Uani 1 1 d .
H057 H 0.2002 0.4472 1.0129 0.058 Uiso 1 1 calc R
C39 C 0.2678(4) 0.4139(4) 1.1138(5) 0.052(3) Uani 1 1 d .
C40 C 0.3271(4) 0.4219(4) 1.1710(5) 0.047(2) Uani 1 1 d .
H059 H 0.3463 0.3962 1.2133 0.057 Uiso 1 1 calc R
C41 C 0.3588(4) 0.4659(3) 1.1680(5) 0.040(2) Uani 1 1 d .
C42 C 0.4237(4) 0.4703(4) 1.2300(5) 0.065(3) Uani 1 1 d .
H05D H 0.4304 0.4600 1.2803 0.097 Uiso 1 1 calc R
H05E H 0.4370 0.5092 1.2323 0.097 Uiso 1 1 calc R
H05F H 0.4458 0.4447 1.2177 0.097 Uiso 1 1 calc R
C43 C 0.2404(3) 0.5330(3) 0.9750(4) 0.038(2) Uani 1 1 d .
H02A H 0.2653 0.5361 0.9542 0.057 Uiso 1 1 calc R
H02B H 0.2339 0.5707 0.9887 0.057 Uiso 1 1 calc R
H02C H 0.2023 0.5163 0.9357 0.057 Uiso 1 1 calc R
C44 C 0.2328(5) 0.3641(5) 1.1193(7) 0.085(4) Uani 1 1 d .
H07A H 0.2582 0.3306 1.1399 0.128 Uiso 1 1 calc R
H07B H 0.1981 0.3557 1.0676 0.128 Uiso 1 1 calc R
H07C H 0.2201 0.3745 1.1540 0.128 Uiso 1 1 calc R
C45 C 0.5207(4) 0.8180(3) 1.1279(5) 0.040(2) Uani 1 1 d .
H04A H 0.5363 0.8267 1.1824 0.061 Uiso 1 1 calc R
H04B H 0.4784 0.8267 1.0961 0.061 Uiso 1 1 calc R
H04C H 0.5414 0.8408 1.1103 0.061 Uiso 1 1 calc R
C46 C 0.5906(3) 0.7456(4) 1.1634(5) 0.046(2) Uani 1 1 d .
H03A H 0.6075 0.7486 1.2198 0.055 Uiso 1 1 calc R
H03B H 0.6120 0.7721 1.1499 0.055 Uiso 1 1 calc R
C47 C 0.5961(4) 0.6845(4) 1.1418(6) 0.049(2) Uani 1 1 d .
H03C H 0.5805 0.6820 1.0858 0.058 Uiso 1 1 calc R
H03D H 0.6381 0.6727 1.1716 0.058 Uiso 1 1 calc R
C48 C 0.5814(4) 0.5922(4) 1.1669(5) 0.050(3) Uani 1 1 d .
H04D H 0.5804 0.5813 1.1203 0.075 Uiso 1 1 calc R
H04E H 0.5548 0.5678 1.1725 0.075 Uiso 1 1 calc R
H04F H 0.6217 0.5882 1.2126 0.075 Uiso 1 1 calc R
N1 N 0.4500(2) 0.6658(2) 0.9974(3) 0.0269(15) Uani 1 1 d .
N2 N 0.3966(2) 0.7472(3) 1.0290(3) 0.0269(15) Uani 1 1 d .
N3 N 0.3695(2) 0.6594(2) 1.1004(3) 0.0245(14) Uani 1 1 d .
N4 N 0.4275(2) 0.5891(3) 1.0625(3) 0.0258(14) Uani 1 1 d .
O1 O 0.2469(2) 0.9226(3) 1.1959(3) 0.0469(16) Uani 1 1 d .
O2 O 0.5296(2) 0.7584(2) 1.1204(3) 0.0351(13) Uani 1 1 d .
O3 O 0.5630(2) 0.6491(2) 1.1601(3) 0.0388(14) Uani 1 1 d .
Cl1 Cl 0.5000 0.61063(10) 1.2500 0.0296(6) Uani 1 2 d S
Cl2 Cl 0.5000 0.74994(11) 1.2500 0.0287(6) Uani 1 2 d S
U1 U 0.458519(11) 0.679101(11) 1.116542(14) 0.02520(12) Uani 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'
O O 0.0106 0.0060 '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'
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
N1 C1 C19 109.0(7) . .
N1 C1 C2 112.8(7) . .
C19 C1 C2 136.2(7) . .
N4 C2 C1 114.5(7) . .
N4 C2 C3 108.1(7) . .
C1 C2 C3 135.9(8) . .
C4 C3 C2 107.7(7) . .
C4 C3 H025 126.2 . .
C2 C3 H025 126.2 . .
C3 C4 C5 107.4(7) . .
C3 C4 H044 126.3 . .
C5 C4 H044 126.3 . .
N4 C5 C6 121.1(7) . .
N4 C5 C4 108.8(7) . .
C6 C5 C4 129.4(7) . .
C5 C6 C7 121.9(7) . .
C5 C6 C36 119.4(7) . .
C7 C6 C36 118.3(7) . .
N3 C7 C6 125.9(7) . .
N3 C7 C8 107.9(6) . .
C6 C7 C8 126.0(7) . .
C9 C8 C7 107.9(7) . .
C9 C8 H022 126.1 . .
C7 C8 H022 126.1 . .
C8 C9 C10 108.4(7) . .
C8 C9 H013 125.8 . .
C10 C9 H013 125.8 . .
N3 C10 C11 125.3(7) . .
N3 C10 C9 108.4(6) . .
C11 C10 C9 125.8(7) . .
C10 C11 C12 123.5(7) . .
C10 C11 C29 119.2(7) . .
C12 C11 C29 117.2(7) . .
N2 C12 C11 125.8(7) . .
N2 C12 C13 108.5(7) . .
C11 C12 C13 124.9(7) . .
C14 C13 C12 107.1(7) . .
C14 C13 H023 126.4 . .
C12 C13 H023 126.4 . .
C13 C14 C15 109.4(7) . .
C13 C14 H042 125.3 . .
C15 C14 H042 125.3 . .
C16 C15 N2 125.1(7) . .
C16 C15 C14 127.3(7) . .
N2 C15 C14 107.3(6) . .
C15 C16 C17 121.6(7) . .
C15 C16 C20 119.5(7) . .
C17 C16 C20 118.5(7) . .
N1 C17 C18 108.6(7) . .
N1 C17 C16 122.0(7) . .
C18 C17 C16 128.4(7) . .
C19 C18 C17 107.1(7) . .
C19 C18 H030 126.5 . .
C17 C18 H030 126.5 . .
C18 C19 C1 108.1(7) . .
C18 C19 H029 126.0 . .
C1 C19 H029 126.0 . .
C21 C20 C25 119.8(8) . .
C21 C20 C16 121.8(7) . .
C25 C20 C16 118.2(7) . .
C20 C21 C22 119.6(9) . .
C20 C21 C27 120.9(8) . .
C22 C21 C27 119.5(9) . .
C21 C22 C23 119.8(10) . .
C21 C22 H068 120.1 . .
C23 C22 H068 120.1 . .
C24 C23 C22 119.0(9) . .
C24 C23 C28 125.2(11) . .
C22 C23 C28 115.8(11) . .
C23 C24 C25 122.6(9) . .
C23 C24 H045 118.7 . .
C25 C24 H045 118.7 . .
C24 C25 C20 119.1(9) . .
C24 C25 C26 119.2(8) . .
C20 C25 C26 121.7(8) . .
C25 C26 H05A 109.5 . .
C25 C26 H05B 109.5 . .
H05A C26 H05B 109.5 . .
C25 C26 H05C 109.5 . .
H05A C26 H05C 109.5 . .
H05B C26 H05C 109.5 . .
C21 C27 H06D 109.5 . .
C21 C27 H06E 109.5 . .
H06D C27 H06E 109.5 . .
C21 C27 H06F 109.5 . .
H06D C27 H06F 109.5 . .
H06E C27 H06F 109.5 . .
C23 C28 H07D 109.5 . .
C23 C28 H07E 109.5 . .
H07D C28 H07E 109.5 . .
C23 C28 H07F 109.5 . .
H07D C28 H07F 109.5 . .
H07E C28 H07F 109.5 . .
C34 C29 C30 118.7(7) . .
C34 C29 C11 121.9(7) . .
C30 C29 C11 119.4(6) . .
C31 C30 C29 120.8(7) . .
C31 C30 H028 119.6 . .
C29 C30 H028 119.6 . .
C32 C31 C30 119.6(7) . .
C32 C31 H046 120.2 . .
C30 C31 H046 120.2 . .
O1 C32 C31 115.5(7) . .
O1 C32 C33 124.2(7) . .
C31 C32 C33 120.3(7) . .
C32 C33 C34 118.4(7) . .
C32 C33 H017 120.8 . .
C34 C33 H017 120.8 . .
C29 C34 C33 122.1(7) . .
C29 C34 H031 118.9 . .
C33 C34 H031 118.9 . .
O1 C35 H06A 109.5 . .
O1 C35 H06B 109.5 . .
H06A C35 H06B 109.5 . .
O1 C35 H06C 109.5 . .
H06A C35 H06C 109.5 . .
H06B C35 H06C 109.5 . .
C37 C36 C41 118.0(7) . .
C37 C36 C6 120.2(6) . .
C41 C36 C6 121.8(7) . .
C38 C37 C36 120.5(7) . .
C38 C37 C43 119.6(7) . .
C36 C37 C43 119.8(7) . .
C37 C38 C39 122.1(7) . .
C37 C38 H057 119.0 . .
C39 C38 H057 119.0 . .
C40 C39 C38 117.9(8) . .
C40 C39 C44 120.6(8) . .
C38 C39 C44 121.5(9) . .
C41 C40 C39 121.7(8) . .
C41 C40 H059 119.1 . .
C39 C40 H059 119.1 . .
C40 C41 C36 119.7(7) . .
C40 C41 C42 118.8(7) . .
C36 C41 C42 121.5(7) . .
C41 C42 H05D 109.5 . .
C41 C42 H05E 109.5 . .
H05D C42 H05E 109.5 . .
C41 C42 H05F 109.5 . .
H05D C42 H05F 109.5 . .
H05E C42 H05F 109.5 . .
C37 C43 H02A 109.5 . .
C37 C43 H02B 109.5 . .
H02A C43 H02B 109.5 . .
C37 C43 H02C 109.5 . .
H02A C43 H02C 109.5 . .
H02B C43 H02C 109.5 . .
C39 C44 H07A 109.5 . .
C39 C44 H07B 109.5 . .
H07A C44 H07B 109.5 . .
C39 C44 H07C 109.5 . .
H07A C44 H07C 109.5 . .
H07B C44 H07C 109.5 . .
O2 C45 H04A 109.5 . .
O2 C45 H04B 109.5 . .
H04A C45 H04B 109.5 . .
O2 C45 H04C 109.5 . .
H04A C45 H04C 109.5 . .
H04B C45 H04C 109.5 . .
O2 C46 C47 106.5(7) . .
O2 C46 H03A 110.4 . .
C47 C46 H03A 110.4 . .
O2 C46 H03B 110.4 . .
C47 C46 H03B 110.4 . .
H03A C46 H03B 108.6 . .
O3 C47 C46 107.6(7) . .
O3 C47 H03C 110.2 . .
C46 C47 H03C 110.2 . .
O3 C47 H03D 110.2 . .
C46 C47 H03D 110.2 . .
H03C C47 H03D 108.5 . .
O3 C48 H04D 109.5 . .
O3 C48 H04E 109.5 . .
H04D C48 H04E 109.5 . .
O3 C48 H04F 109.5 . .
H04D C48 H04F 109.5 . .
H04E C48 H04F 109.5 . .
C1 N1 C17 106.9(6) . .
C1 N1 U1 117.5(5) . .
C17 N1 U1 134.5(5) . .
C12 N2 C15 107.5(6) . .
C12 N2 U1 116.1(5) . .
C15 N2 U1 131.7(5) . .
C10 N3 C7 107.4(6) . .
C10 N3 U1 117.2(5) . .
C7 N3 U1 128.9(4) . .
C5 N4 C2 107.5(6) . .
C5 N4 U1 135.0(5) . .
C2 N4 U1 116.7(5) . .
C32 O1 C35 116.9(6) . .
C46 O2 C45 110.2(6) . .
C46 O2 U1 116.4(5) . .
C45 O2 U1 122.0(5) . .
C48 O3 C47 110.4(7) . .
C48 O3 U1 124.1(5) . .
C47 O3 U1 118.8(5) . .
U1 Cl1 U1 110.32(8) 2_657 .
U1 Cl2 U1 108.49(8) . 2_657
N3 U1 N2 76.9(2) . .
N3 U1 N4 70.8(2) . .
N2 U1 N4 110.34(19) . .
N3 U1 N1 109.1(2) . .
N2 U1 N1 70.5(2) . .
N4 U1 N1 65.0(2) . .
N3 U1 O3 150.2(2) . .
N2 U1 O3 131.1(2) . .
N4 U1 O3 87.30(19) . .
N1 U1 O3 77.58(18) . .
N3 U1 O2 146.48(19) . .
N2 U1 O2 74.53(18) . .
N4 U1 O2 136.35(19) . .
N1 U1 O2 77.36(18) . .
O3 U1 O2 62.75(17) . .
N3 U1 Cl1 81.40(14) . .
N2 U1 Cl1 152.37(15) . .
N4 U1 Cl1 77.77(14) . .
N1 U1 Cl1 133.83(15) . .
O3 U1 Cl1 74.22(13) . .
O2 U1 Cl1 118.66(11) . .
N3 U1 Cl2 94.92(15) . .
N2 U1 Cl2 94.26(15) . .
N4 U1 Cl2 146.99(15) . .
N1 U1 Cl2 146.97(15) . .
O3 U1 Cl2 92.89(12) . .
O2 U1 Cl2 70.25(11) . .
Cl1 U1 Cl2 70.59(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.362(9) .
C1 C19 1.401(11) .
C1 C2 1.420(11) .
C2 N4 1.385(10) .
C2 C3 1.422(10) .
C3 C4 1.361(11) .
C3 H025 0.9500 .
C4 C5 1.422(11) .
C4 H044 0.9500 .
C5 N4 1.366(9) .
C5 C6 1.407(11) .
C6 C7 1.409(10) .
C6 C36 1.495(11) .
C7 N3 1.404(9) .
C7 C8 1.460(11) .
C8 C9 1.349(10) .
C8 H022 0.9500 .
C9 C10 1.448(11) .
C9 H013 0.9500 .
C10 N3 1.395(10) .
C10 C11 1.403(11) .
C11 C12 1.432(11) .
C11 C29 1.474(10) .
C12 N2 1.395(9) .
C12 C13 1.448(10) .
C13 C14 1.359(11) .
C13 H023 0.9500 .
C14 C15 1.434(10) .
C14 H042 0.9500 .
C15 C16 1.396(11) .
C15 N2 1.412(9) .
C16 C17 1.447(11) .
C16 C20 1.495(10) .
C17 N1 1.373(10) .
C17 C18 1.416(11) .
C18 C19 1.347(11) .
C18 H030 0.9500 .
C19 H029 0.9500 .
C20 C21 1.364(12) .
C20 C25 1.390(11) .
C21 C22 1.404(13) .
C21 C27 1.521(13) .
C22 C23 1.404(15) .
C22 H068 0.9500 .
C23 C24 1.323(15) .
C23 C28 1.547(14) .
C24 C25 1.384(12) .
C24 H045 0.9500 .
C25 C26 1.514(13) .
C26 H05A 0.9800 .
C26 H05B 0.9800 .
C26 H05C 0.9800 .
C27 H06D 0.9800 .
C27 H06E 0.9800 .
C27 H06F 0.9800 .
C28 H07D 0.9800 .
C28 H07E 0.9800 .
C28 H07F 0.9800 .
C29 C34 1.361(10) .
C29 C30 1.404(10) .
C30 C31 1.400(10) .
C30 H028 0.9500 .
C31 C32 1.391(10) .
C31 H046 0.9500 .
C32 O1 1.349(9) .
C32 C33 1.398(10) .
C33 C34 1.417(11) .
C33 H017 0.9500 .
C34 H031 0.9500 .
C35 O1 1.441(9) .
C35 H06A 0.9800 .
C35 H06B 0.9800 .
C35 H06C 0.9800 .
C36 C37 1.401(10) .
C36 C41 1.426(11) .
C37 C38 1.358(11) .
C37 C43 1.522(10) .
C38 C39 1.392(12) .
C38 H057 0.9500 .
C39 C40 1.388(12) .
C39 C44 1.557(13) .
C40 C41 1.372(11) .
C40 H059 0.9500 .
C41 C42 1.506(11) .
C42 H05D 0.9800 .
C42 H05E 0.9800 .
C42 H05F 0.9800 .
C43 H02A 0.9800 .
C43 H02B 0.9800 .
C43 H02C 0.9800 .
C44 H07A 0.9800 .
C44 H07B 0.9800 .
C44 H07C 0.9800 .
C45 O2 1.455(9) .
C45 H04A 0.9800 .
C45 H04B 0.9800 .
C45 H04C 0.9800 .
C46 O2 1.415(9) .
C46 C47 1.547(12) .
C46 H03A 0.9900 .
C46 H03B 0.9900 .
C47 O3 1.420(10) .
C47 H03C 0.9900 .
C47 H03D 0.9900 .
C48 O3 1.418(10) .
C48 H04D 0.9800 .
C48 H04E 0.9800 .
C48 H04F 0.9800 .
N1 U1 2.357(6) .
N2 U1 2.313(6) .
N3 U1 2.291(6) .
N4 U1 2.338(6) .
O2 U1 2.659(5) .
O3 U1 2.555(5) .
Cl1 U1 2.8401(14) 2_657
Cl1 U1 2.8401(14) .
Cl2 U1 2.8725(15) .
Cl2 U1 2.8725(15) 2_657
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.486 -0.029 3725 1024 ' '
