#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:21:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179373 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327017.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_4327017
loop_
_publ_author_name
'Brian S. Newell'
'Trevor C. Schwaab'
'Matthew P. Shores'
_publ_contact_author_address
;Department of Chemistry
Colorado State University
Fort Collins, CO 80521
;
_publ_contact_author_email       shores@lamar.colostate.edu
_publ_contact_author_fax         011(970)4911801
_publ_contact_author_name        'Matthew P. Shores'
_publ_contact_author_phone       011(970)4916033
_publ_section_title
;
 Synthesis and Characterization of a Novel Tetranuclear 5f Compound: A New
 Synthon for Exploring U(IV) Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12108
_journal_page_last               12115
_journal_paper_doi               10.1021/ic201670z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H64 Cl16 P8 U4, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H68 Cl20 P8 U4'
_chemical_formula_weight         2289.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.3334(7)
_cell_length_b                   37.3334(7)
_cell_length_c                   12.9469(3)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.52
_cell_volume                     18045.2(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2009)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            200336
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    7.908
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SCALE (Bruker, 2009)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       rod
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         11243
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1156P)²+300.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                8988
_reflns_number_total             11243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201670z_si_002_4.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4327017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.702041(8) 0.351118(7) 0.54909(2) 0.01941(11) Uani 1 1 d . . .
Cl1 Cl 0.71583(6) 0.39929(6) 0.40933(18) 0.0324(5) Uani 1 1 d . A .
Cl3 Cl 0.65799(6) 0.33576(6) 0.69728(17) 0.0327(5) Uani 1 1 d . A .
P1A P 0.6315(3) 0.3853(2) 0.4905(9) 0.0284(18) Uani 0.516(10) 1 d P A 3
P2A P 0.6875(2) 0.4183(2) 0.6654(6) 0.0285(15) Uani 0.516(10) 1 d P A 3
C1A C 0.6293(7) 0.4306(6) 0.5390(16) 0.0388(14) Uani 0.516(10) 1 d PU A 3
H1AA H 0.6441 0.4461 0.4968 0.047 Uiso 0.516(10) 1 calc PR A 3
H1AB H 0.6048 0.4392 0.5349 0.047 Uiso 0.516(10) 1 calc PR A 3
C2A C 0.6419(6) 0.4322(5) 0.6498(15) 0.0388(14) Uani 0.516(10) 1 d PU A 3
H2AA H 0.6267 0.4170 0.6916 0.047 Uiso 0.516(10) 1 calc PR A 3
H2AB H 0.6394 0.4565 0.6750 0.047 Uiso 0.516(10) 1 calc PR A 3
C3A C 0.5906(6) 0.3658(5) 0.5425(16) 0.0388(14) Uani 0.516(10) 1 d P A 3
H3AA H 0.5703 0.3791 0.5182 0.058 Uiso 0.516(10) 1 calc PR A 3
H3AB H 0.5913 0.3665 0.6166 0.058 Uiso 0.516(10) 1 calc PR A 3
H3AC H 0.5886 0.3413 0.5200 0.058 Uiso 0.516(10) 1 calc PR A 3
C4A C 0.6229(7) 0.3923(6) 0.3537(18) 0.0388(14) Uani 0.516(10) 1 d P A 3
H4AA H 0.5998 0.4032 0.3451 0.058 Uiso 0.516(10) 1 calc PR A 3
H4AB H 0.6232 0.3696 0.3185 0.058 Uiso 0.516(10) 1 calc PR A 3
H4AC H 0.6410 0.4076 0.3252 0.058 Uiso 0.516(10) 1 calc PR A 3
C5A C 0.6936(6) 0.4176(5) 0.8079(15) 0.0388(14) Uani 0.516(10) 1 d P A 3
H5AA H 0.6881 0.4408 0.8356 0.058 Uiso 0.516(10) 1 calc PR A 3
H5AB H 0.7180 0.4116 0.8238 0.058 Uiso 0.516(10) 1 calc PR A 3
H5AC H 0.6779 0.4001 0.8377 0.058 Uiso 0.516(10) 1 calc PR A 3
C6A C 0.7163(8) 0.4550(7) 0.6393(17) 0.0388(14) Uani 0.516(10) 1 d P A 3
H6AA H 0.7093 0.4752 0.6808 0.058 Uiso 0.516(10) 1 calc PR A 3
H6AB H 0.7147 0.4613 0.5675 0.058 Uiso 0.516(10) 1 calc PR A 3
H6AC H 0.7406 0.4485 0.6555 0.058 Uiso 0.516(10) 1 calc PR A 3
Cl2A Cl 0.7534(4) 0.3668(4) 0.6810(8) 0.0266(14) Uani 0.516(10) 1 d PU A 3
P1B P 0.6319(3) 0.3740(3) 0.4732(9) 0.0243(17) Uani 0.484(10) 1 d P A 4
P2B P 0.6840(2) 0.4224(2) 0.6245(7) 0.0274(15) Uani 0.484(10) 1 d P A 4
C1B C 0.6163(6) 0.4141(6) 0.5371(17) 0.0390(15) Uani 0.484(10) 1 d PU A 4
H1BA H 0.5969 0.4247 0.4977 0.047 Uiso 0.484(10) 1 calc PR A 4
H1BB H 0.6072 0.4080 0.6051 0.047 Uiso 0.484(10) 1 calc PR A 4
C2B C 0.6466(7) 0.4408(6) 0.5474(17) 0.0390(15) Uani 0.484(10) 1 d PU A 4
H2BA H 0.6377 0.4624 0.5803 0.047 Uiso 0.484(10) 1 calc PR A 4
H2BB H 0.6553 0.4472 0.4792 0.047 Uiso 0.484(10) 1 calc PR A 4
C3B C 0.5931(6) 0.3437(6) 0.4893(17) 0.0390(15) Uani 0.484(10) 1 d P A 4
H3BA H 0.5721 0.3548 0.4609 0.059 Uiso 0.484(10) 1 calc PR A 4
H3BB H 0.5894 0.3390 0.5614 0.059 Uiso 0.484(10) 1 calc PR A 4
H3BC H 0.5977 0.3216 0.4539 0.059 Uiso 0.484(10) 1 calc PR A 4
C4B C 0.6289(7) 0.3844(6) 0.336(2) 0.0390(15) Uani 0.484(10) 1 d P A 4
H4BA H 0.6049 0.3917 0.3200 0.059 Uiso 0.484(10) 1 calc PR A 4
H4BB H 0.6351 0.3636 0.2967 0.059 Uiso 0.484(10) 1 calc PR A 4
H4BC H 0.6452 0.4035 0.3201 0.059 Uiso 0.484(10) 1 calc PR A 4
C5B C 0.6680(6) 0.4250(6) 0.7607(16) 0.0390(15) Uani 0.484(10) 1 d P A 4
H5BA H 0.6629 0.4495 0.7778 0.059 Uiso 0.484(10) 1 calc PR A 4
H5BB H 0.6863 0.4161 0.8062 0.059 Uiso 0.484(10) 1 calc PR A 4
H5BC H 0.6467 0.4109 0.7684 0.059 Uiso 0.484(10) 1 calc PR A 4
C6B C 0.7177(9) 0.4563(8) 0.6124(18) 0.0390(15) Uani 0.484(10) 1 d P A 4
H6BA H 0.7088 0.4785 0.6399 0.059 Uiso 0.484(10) 1 calc PR A 4
H6BB H 0.7237 0.4594 0.5409 0.059 Uiso 0.484(10) 1 calc PR A 4
H6BC H 0.7387 0.4492 0.6500 0.059 Uiso 0.484(10) 1 calc PR A 4
Cl2B Cl 0.7587(4) 0.3650(5) 0.6534(9) 0.0266(14) Uani 0.484(10) 1 d PU A 4
U2A U 0.72102(4) 0.254800(19) 0.41296(5) 0.0207(2) Uani 0.512(2) 1 d P . 1
P3A P 0.79402(16) 0.24630(15) 0.5081(4) 0.0235(10) Uani 0.512(2) 1 d P . 1
P4A P 0.72931(16) 0.18824(12) 0.5367(4) 0.0243(9) Uani 0.512(2) 1 d P . 1
C7A C 0.8004(7) 0.2002(6) 0.5563(17) 0.0388(14) Uani 0.512(2) 1 d PU . 1
H7AA H 0.8040 0.1842 0.4983 0.047 Uiso 0.512(2) 1 calc PR . 1
H7AB H 0.8217 0.1993 0.5991 0.047 Uiso 0.512(2) 1 calc PR . 1
C8A C 0.7701(6) 0.1883(6) 0.6155(17) 0.0388(14) Uani 0.512(2) 1 d PU . 1
H8AA H 0.7668 0.2040 0.6744 0.047 Uiso 0.512(2) 1 calc PR . 1
H8AB H 0.7745 0.1643 0.6412 0.047 Uiso 0.512(2) 1 calc PR . 1
C9A C 0.7338(6) 0.1464(5) 0.4652(16) 0.0388(14) Uani 0.512(2) 1 d P . 1
H9AA H 0.7363 0.1268 0.5129 0.058 Uiso 0.512(2) 1 calc PR . 1
H9AB H 0.7546 0.1476 0.4217 0.058 Uiso 0.512(2) 1 calc PR . 1
H9AC H 0.7129 0.1427 0.4233 0.058 Uiso 0.512(2) 1 calc PR . 1
C10A C 0.6923(6) 0.1783(5) 0.6278(17) 0.0388(14) Uani 0.512(2) 1 d P . 1
H10A H 0.6974 0.1565 0.6639 0.058 Uiso 0.512(2) 1 calc PR . 1
H10B H 0.6703 0.1758 0.5900 0.058 Uiso 0.512(2) 1 calc PR . 1
H10C H 0.6901 0.1976 0.6765 0.058 Uiso 0.512(2) 1 calc PR . 1
C11A C 0.8051(7) 0.2734(7) 0.6214(17) 0.0388(14) Uani 0.512(2) 1 d P . 1
H11A H 0.8291 0.2680 0.6435 0.058 Uiso 0.512(2) 1 calc PR . 1
H11B H 0.7886 0.2681 0.6762 0.058 Uiso 0.512(2) 1 calc PR . 1
H11C H 0.8035 0.2983 0.6039 0.058 Uiso 0.512(2) 1 calc PR . 1
C12A C 0.8332(6) 0.2558(5) 0.4281(16) 0.0388(14) Uani 0.512(2) 1 d P . 1
H12A H 0.8546 0.2520 0.4678 0.058 Uiso 0.512(2) 1 calc PR . 1
H12B H 0.8324 0.2803 0.4053 0.058 Uiso 0.512(2) 1 calc PR . 1
H12C H 0.8333 0.2402 0.3692 0.058 Uiso 0.512(2) 1 calc PR . 1
Cl4A Cl 0.66506(12) 0.30627(11) 0.4170(3) 0.0224(4) Uani 0.512(2) 1 d PU A 1
Cl5A Cl 0.75517(12) 0.31786(10) 0.4135(3) 0.0224(4) Uani 0.512(2) 1 d PU A 1
Cl6A Cl 0.71219(17) 0.2742(2) 0.6101(6) 0.0224(4) Uani 0.512(2) 1 d PU A 1
Cl7A Cl 0.76079(16) 0.21002(12) 0.2941(3) 0.0378(12) Uani 0.512(2) 1 d P . 1
Cl8A Cl 0.66444(16) 0.21535(12) 0.3850(4) 0.0429(12) Uani 0.512(2) 1 d P . 1
U2B U 0.73983(4) 0.26063(2) 0.40654(5) 0.0222(3) Uani 0.488(2) 1 d P . 2
P3B P 0.80855(18) 0.25517(15) 0.5265(4) 0.0271(11) Uani 0.488(2) 1 d P . 2
P4B P 0.7494(2) 0.19082(13) 0.5124(4) 0.0314(11) Uani 0.488(2) 1 d P . 2
C7B C 0.8183(7) 0.2085(6) 0.5571(17) 0.0390(15) Uani 0.488(2) 1 d PU . 2
H7BA H 0.8257 0.1962 0.4946 0.047 Uiso 0.488(2) 1 calc PR . 2
H7BB H 0.8382 0.2076 0.6055 0.047 Uiso 0.488(2) 1 calc PR . 2
C8B C 0.7855(7) 0.1889(6) 0.6045(19) 0.0390(15) Uani 0.488(2) 1 d PU . 2
H8BA H 0.7785 0.2003 0.6686 0.047 Uiso 0.488(2) 1 calc PR . 2
H8BB H 0.7916 0.1641 0.6193 0.047 Uiso 0.488(2) 1 calc PR . 2
C9B C 0.7578(6) 0.1526(6) 0.4248(17) 0.0390(15) Uani 0.488(2) 1 d P . 2
H9BA H 0.7606 0.1311 0.4648 0.059 Uiso 0.488(2) 1 calc PR . 2
H9BB H 0.7792 0.1569 0.3859 0.059 Uiso 0.488(2) 1 calc PR . 2
H9BC H 0.7379 0.1499 0.3785 0.059 Uiso 0.488(2) 1 calc PR . 2
C10B C 0.7114(6) 0.1758(6) 0.5919(17) 0.0390(15) Uani 0.488(2) 1 d P . 2
H10D H 0.7170 0.1531 0.6228 0.059 Uiso 0.488(2) 1 calc PR . 2
H10E H 0.6905 0.1733 0.5493 0.059 Uiso 0.488(2) 1 calc PR . 2
H10F H 0.7068 0.1930 0.6452 0.059 Uiso 0.488(2) 1 calc PR . 2
C11B C 0.8085(7) 0.2759(7) 0.6526(17) 0.0390(15) Uani 0.488(2) 1 d P . 2
H11D H 0.8315 0.2727 0.6845 0.059 Uiso 0.488(2) 1 calc PR . 2
H11E H 0.7903 0.2650 0.6948 0.059 Uiso 0.488(2) 1 calc PR . 2
H11F H 0.8035 0.3010 0.6456 0.059 Uiso 0.488(2) 1 calc PR . 2
C12B C 0.8495(6) 0.2730(6) 0.4625(17) 0.0390(15) Uani 0.488(2) 1 d P . 2
H12D H 0.8698 0.2699 0.5074 0.059 Uiso 0.488(2) 1 calc PR . 2
H12E H 0.8464 0.2980 0.4479 0.059 Uiso 0.488(2) 1 calc PR . 2
H12F H 0.8536 0.2603 0.3991 0.059 Uiso 0.488(2) 1 calc PR . 2
Cl4B Cl 0.67892(13) 0.30575(11) 0.3947(3) 0.0224(4) Uani 0.488(2) 1 d PU A 2
Cl5B Cl 0.76771(12) 0.32558(11) 0.4410(3) 0.0224(4) Uani 0.488(2) 1 d PU A 2
Cl6B Cl 0.71924(18) 0.2732(2) 0.6030(6) 0.0224(4) Uani 0.488(2) 1 d PU . 2
Cl7B Cl 0.79058(17) 0.22522(14) 0.2932(3) 0.0404(13) Uani 0.488(2) 1 d P . 2
Cl8B Cl 0.69159(17) 0.21642(12) 0.3398(4) 0.0402(13) Uani 0.488(2) 1 d P . 2
C13 C 0.6152(9) 0.2496(12) 0.601(3) 0.084(12) Uani 0.456(9) 1 d P B 5
H13A H 0.6317 0.2693 0.5877 0.101 Uiso 0.456(9) 1 calc PR B 5
H13B H 0.6272 0.2273 0.5842 0.101 Uiso 0.456(9) 1 calc PR B 5
Cl9 Cl 0.5760(3) 0.2546(4) 0.5248(10) 0.113(5) Uani 0.456(9) 1 d P B 5
Cl10 Cl 0.6004(3) 0.2499(3) 0.7369(9) 0.097(4) Uani 0.456(9) 1 d P B 5
C14 C 0.5239(8) 0.1541(7) 0.4928(17) 0.067(8) Uani 0.544(9) 1 d P B 6
H14A H 0.5095 0.1327 0.4823 0.080 Uiso 0.544(9) 1 calc PR B 6
H14B H 0.5343 0.1612 0.4274 0.080 Uiso 0.544(9) 1 calc PR B 6
Cl11 Cl 0.4981(3) 0.1887(4) 0.5456(16) 0.178(8) Uani 0.544(9) 1 d P B 6
Cl12 Cl 0.5567(4) 0.1469(4) 0.5855(11) 0.137(5) Uani 0.544(9) 1 d P B 6
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'
P P 0.1023 0.0942 '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
Cl2B U1 Cl3 100.3(2) . .
Cl2B U1 Cl1 93.7(3) . .
Cl3 U1 Cl1 142.48(7) . .
Cl2B U1 Cl2A 9.0(3) . .
Cl3 U1 Cl2A 91.8(2) . .
Cl1 U1 Cl2A 98.8(3) . .
Cl2B U1 Cl4B 139.8(3) . .
Cl3 U1 Cl4B 101.66(11) . .
Cl1 U1 Cl4B 88.98(10) . .
Cl2A U1 Cl4B 146.5(3) . .
Cl2B U1 Cl4A 149.4(3) . .
Cl3 U1 Cl4A 90.41(11) . .
Cl1 U1 Cl4A 95.00(10) . .
Cl2A U1 Cl4A 154.2(3) . .
Cl4B U1 Cl4A 12.33(9) . .
Cl2B U1 P2B 80.2(4) . .
Cl3 U1 P2B 78.89(18) . .
Cl1 U1 P2B 69.37(19) . .
Cl2A U1 P2B 75.4(4) . .
Cl4B U1 P2B 137.0(2) . .
Cl4A U1 P2B 130.22(19) . .
Cl2B U1 P1B 149.0(4) . .
Cl3 U1 P1B 75.2(2) . .
Cl1 U1 P1B 75.0(2) . .
Cl2A U1 P1B 143.6(4) . .
Cl4B U1 P1B 69.9(2) . .
Cl4A U1 P1B 61.4(2) . .
P2B U1 P1B 68.8(2) . .
Cl2B U1 Cl5A 80.9(3) . .
Cl3 U1 Cl5A 141.33(9) . .
Cl1 U1 Cl5A 75.05(9) . .
Cl2A U1 Cl5A 89.4(2) . .
Cl4B U1 Cl5A 61.09(13) . .
Cl4A U1 Cl5A 73.15(13) . .
P2B U1 Cl5A 138.19(18) . .
P1B U1 Cl5A 122.0(2) . .
Cl2B U1 P2A 73.4(4) . .
Cl3 U1 P2A 72.27(17) . .
Cl1 U1 P2A 78.81(17) . .
Cl2A U1 P2A 67.5(4) . .
Cl4B U1 P2A 145.80(19) . .
Cl4A U1 P2A 137.11(19) . .
P2B U1 P2A 10.97(13) . .
P1B U1 P2A 76.1(2) . .
Cl5A U1 P2A 141.77(18) . .
Cl2B U1 Cl5B 68.5(2) . .
Cl3 U1 Cl5B 143.05(9) . .
Cl1 U1 Cl5B 74.45(9) . .
Cl2A U1 Cl5B 77.1(2) . .
Cl4B U1 Cl5B 73.78(13) . .
Cl4A U1 Cl5B 85.79(13) . .
P2B U1 Cl5B 129.77(18) . .
P1B U1 Cl5B 132.3(2) . .
Cl5A U1 Cl5B 12.70(9) . .
P2A U1 Cl5B 131.14(19) . .
Cl2B U1 Cl6A 87.1(4) . .
Cl3 U1 Cl6A 70.95(11) . .
Cl1 U1 Cl6A 144.98(12) . .
Cl2A U1 Cl6A 87.2(4) . .
Cl4B U1 Cl6A 69.08(19) . .
Cl4A U1 Cl6A 69.28(18) . .
P2B U1 Cl6A 144.5(2) . .
P1B U1 Cl6A 118.7(2) . .
Cl5A U1 Cl6A 70.52(12) . .
P2A U1 Cl6A 134.1(2) . .
Cl5B U1 Cl6A 73.37(12) . .
C1A P1A C4A 101.3(11) . .
C1A P1A C3A 102.0(11) . .
C4A P1A C3A 105.5(12) . .
C1A P1A U1 110.4(9) . .
C4A P1A U1 117.4(8) . .
C3A P1A U1 118.0(8) . .
C6A P2A C2A 109.3(12) . .
C6A P2A C5A 97.2(11) . .
C2A P2A C5A 103.5(10) . .
C6A P2A U1 116.3(9) . .
C2A P2A U1 111.1(7) . .
C5A P2A U1 117.9(7) . .
C2A C1A P1A 110.5(14) . .
C1A C2A P2A 113.2(15) . .
C1B P1B C4B 104.5(11) . .
C1B P1B C3B 101.7(12) . .
C4B P1B C3B 101.1(12) . .
C1B P1B U1 112.1(8) . .
C4B P1B U1 116.5(9) . .
C3B P1B U1 119.0(8) . .
C6B P2B C2B 102.7(12) . .
C6B P2B C5B 105.6(11) . .
C2B P2B C5B 104.4(11) . .
C6B P2B U1 117.0(10) . .
C2B P2B U1 109.5(8) . .
C5B P2B U1 116.1(7) . .
C2B C1B P1B 110.2(16) . .
C1B C2B P2B 111.5(15) . .
Cl8A U2A Cl6A 100.7(2) . .
Cl8A U2A Cl5A 152.28(14) . .
Cl6A U2A Cl5A 79.56(17) . .
Cl8A U2A Cl7A 90.95(19) . .
Cl6A U2A Cl7A 140.82(17) . .
Cl5A U2A Cl7A 106.41(16) . .
Cl8A U2A Cl4A 77.77(14) . .
Cl6A U2A Cl4A 73.07(15) . .
Cl5A U2A Cl4A 75.83(12) . .
Cl7A U2A Cl4A 146.09(12) . .
Cl8A U2A P4A 71.70(15) . .
Cl6A U2A P4A 73.98(18) . .
Cl5A U2A P4A 133.17(13) . .
Cl7A U2A P4A 74.56(14) . .
Cl4A U2A P4A 129.23(15) . .
Cl8A U2A P3A 137.16(15) . .
Cl6A U2A P3A 75.48(17) . .
Cl5A U2A P3A 70.14(14) . .
Cl7A U2A P3A 70.82(15) . .
Cl4A U2A P3A 136.95(14) . .
P4A U2A P3A 66.22(15) . .
Cl8A U2A Cl7A 107.54(17) . 13_655
Cl6A U2A Cl7A 138.38(19) . 13_655
Cl5A U2A Cl7A 61.27(14) . 13_655
Cl7A U2A Cl7A 69.30(13) . 13_655
Cl4A U2A Cl7A 83.63(12) . 13_655
P4A U2A Cl7A 143.85(13) . 13_655
P3A U2A Cl7A 101.71(15) . 13_655
Cl8A U2A U1 114.81(13) . .
Cl6A U2A U1 47.60(16) . .
Cl5A U2A U1 45.92(8) . .
Cl7A U2A U1 152.33(13) . .
Cl4A U2A U1 42.72(9) . .
P4A U2A U1 121.57(9) . .
P3A U2A U1 94.23(11) . .
Cl7A U2A U1 92.23(8) 13_655 .
C12A P3A C11A 99.5(11) . .
C12A P3A C7A 105.7(10) . .
C11A P3A C7A 102.4(11) . .
C12A P3A U2A 118.2(7) . .
C11A P3A U2A 118.4(8) . .
C7A P3A U2A 110.7(8) . .
C9A P4A C8A 101.9(10) . .
C9A P4A C10A 102.8(10) . .
C8A P4A C10A 105.4(10) . .
C9A P4A U2A 116.9(7) . .
C8A P4A U2A 112.7(7) . .
C10A P4A U2A 115.6(6) . .
C8A C7A P3A 111.5(15) . .
C7A C8A P4A 111.0(16) . .
U1 Cl4A U2A 93.08(13) . .
U2A Cl5A U1 92.97(12) . .
U2A Cl6A U1 91.3(2) . .
U2A Cl7A U2A 110.70(13) . 13_655
Cl8B U2B Cl5B 154.56(14) . .
Cl8B U2B Cl6B 103.1(2) . .
Cl5B U2B Cl6B 78.24(19) . .
Cl8B U2B Cl7B 89.70(19) . .
Cl5B U2B Cl7B 104.95(17) . .
Cl6B U2B Cl7B 141.86(18) . .
Cl8B U2B Cl4B 78.63(15) . .
Cl5B U2B Cl4B 77.44(13) . .
Cl6B U2B Cl4B 73.69(16) . .
Cl7B U2B Cl4B 144.45(13) . .
Cl8B U2B Cl7B 62.76(17) . 13_655
Cl5B U2B Cl7B 97.89(15) . 13_655
Cl6B U2B Cl7B 134.74(19) . 13_655
Cl7B U2B Cl7B 83.10(15) . 13_655
Cl4B U2B Cl7B 61.64(13) . 13_655
Cl8B U2B P4B 71.21(15) . .
Cl5B U2B P4B 132.25(14) . .
Cl6B U2B P4B 75.6(2) . .
Cl7B U2B P4B 74.92(17) . .
Cl4B U2B P4B 130.07(17) . .
Cl7B U2B P4B 128.66(15) 13_655 .
Cl8B U2B P3B 136.24(16) . .
Cl5B U2B P3B 69.11(15) . .
Cl6B U2B P3B 76.57(19) . .
Cl7B U2B P3B 69.72(16) . .
Cl4B U2B P3B 138.86(14) . .
Cl7B U2B P3B 144.57(17) 13_655 .
P4B U2B P3B 66.36(17) . .
Cl8B U2B U1 115.84(14) . .
Cl5B U2B U1 46.54(9) . .
Cl6B U2B U1 48.27(17) . .
Cl7B U2B U1 151.36(14) . .
Cl4B U2B U1 42.14(9) . .
Cl7B U2B U1 96.76(9) 13_655 .
P4B U2B U1 123.88(12) . .
P3B U2B U1 96.72(11) . .
C11B P3B C7B 102.3(11) . .
C11B P3B C12B 104.5(12) . .
C7B P3B C12B 105.8(11) . .
C11B P3B U2B 115.9(9) . .
C7B P3B U2B 110.4(8) . .
C12B P3B U2B 116.5(7) . .
C8B P4B C10B 101.2(11) . .
C8B P4B C9B 104.3(10) . .
C10B P4B C9B 103.8(10) . .
C8B P4B U2B 115.5(8) . .
C10B P4B U2B 115.7(7) . .
C9B P4B U2B 114.6(7) . .
C8B C7B P3B 112.3(16) . .
C7B C8B P4B 108.0(16) . .
U1 Cl4B U2B 94.27(14) . .
U2B Cl5B U1 92.77(13) . .
U2B Cl6B U1 90.6(2) . .
U2B Cl7B U2B 96.90(15) . 13_655
Cl9 C13 Cl10 106(2) . .
Cl12 C14 Cl11 103.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cl2B 2.561(16) .
U1 Cl3 2.591(2) .
U1 Cl1 2.603(2) .
U1 Cl2A 2.635(15) .
U1 Cl4B 2.759(4) .
U1 Cl4A 2.763(4) .
U1 P2B 2.912(8) .
U1 P1B 2.924(10) .
U1 Cl5A 2.926(4) .
U1 P2A 2.975(7) .
U1 Cl5B 2.979(4) .
U1 Cl6A 3.004(8) .
P1A C1A 1.81(2) .
P1A C4A 1.82(3) .
P1A C3A 1.82(2) .
P2A C6A 1.78(3) .
P2A C2A 1.79(2) .
P2A C5A 1.86(2) .
C1A C2A 1.51(3) .
P1B C1B 1.81(2) .
P1B C4B 1.82(3) .
P1B C3B 1.85(2) .
P2B C6B 1.79(3) .
P2B C2B 1.85(2) .
P2B C5B 1.86(2) .
C1B C2B 1.51(3) .
U2A Cl8A 2.600(5) .
U2A Cl6A 2.674(7) .
U2A Cl5A 2.677(4) .
U2A Cl7A 2.714(4) .
U2A Cl4A 2.839(4) .
U2A P4A 2.973(5) .
U2A P3A 3.008(6) .
U2A Cl7A 3.062(4) 13_655
P3A C12A 1.83(2) .
P3A C11A 1.83(2) .
P3A C7A 1.85(2) .
P4A C9A 1.82(2) .
P4A C8A 1.83(2) .
P4A C10A 1.85(2) .
C7A C8A 1.44(3) .
Cl7A U2A 3.062(4) 13_655
U2B Cl8B 2.591(5) .
U2B Cl5B 2.676(4) .
U2B Cl6B 2.698(7) .
U2B Cl7B 2.737(5) .
U2B Cl4B 2.834(5) .
U2B Cl7B 2.874(4) 13_655
U2B P4B 2.966(5) .
U2B P3B 3.006(7) .
P3B C11B 1.81(2) .
P3B C7B 1.82(2) .
P3B C12B 1.86(2) .
P4B C8B 1.80(2) .
P4B C10B 1.84(3) .
P4B C9B 1.85(2) .
C7B C8B 1.55(3) .
Cl7B U2B 2.874(4) 13_655
C13 Cl9 1.77(3) .
C13 Cl10 1.85(4) .
C14 Cl12 1.74(3) .
C14 Cl11 1.75(3) .
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 0.002 0.211 0.614 4167 1923 ' '
2 0.000 0.250 0.125 17 4 ' '
3 0.000 0.750 0.875 17 4 ' '
4 0.500 0.250 0.375 17 4 ' '
5 0.500 0.750 0.625 17 4 ' '
