#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118064.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_7118064
loop_
_publ_author_name
'Henry S. La Pierre'
'Michael Rosenzweig'
'Boris Kosog'
'Christina Hauser'
'Frank W. Heinemann'
'Stephen T. Liddle'
'Karsten Meyer'
_publ_section_title
;
 Charge control of the inverse trans-influence
;
_journal_name_full               Chem.Commun.
_journal_page_first              16671
_journal_paper_doi               10.1039/C5cc07211E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
;
 C96 H125 N4 O3 B Si U, C24 H20 B, 0.5(C5 H12), C H2 Cl2
;
_chemical_formula_sum            'C99.5 H133 B Cl2 N4 O3 Si U'
_chemical_formula_weight         1780.93
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.215(13)
_cell_angle_beta                 95.920(6)
_cell_angle_gamma                111.501(5)
_cell_formula_units_Z            2
_cell_length_a                   16.1844(7)
_cell_length_b                   17.476(3)
_cell_length_c                   19.116(3)
_cell_measurement_reflns_used    159
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     4967.3(12)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 ω-rotations with 1.90 ° and 199 sec per frame
;
_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  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104736
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1854
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane, dichloromethane, acetonitrile'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
 Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         21620
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0560
_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)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                15299
_reflns_number_total             21620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07211e2.cif
_cod_data_source_block           ch0801
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C99.50 H133 B Cl2 N4 O3 Si U'
_cod_database_code               7118064
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.669717(13) 0.836490(12) 0.724589(11) 0.02013(6) Uani 1 1 d . . .
Si1 Si 0.44030(10) 0.74090(10) 0.63065(9) 0.0319(4) Uani 1 1 d . . .
O1 O 0.6341(2) 0.7219(2) 0.76554(18) 0.0250(8) Uani 1 1 d . . .
O2 O 0.7141(2) 0.8437(2) 0.62304(18) 0.0243(8) Uani 1 1 d . . .
O3 O 0.6335(2) 0.9284(2) 0.77546(18) 0.0251(8) Uani 1 1 d . . .
N1 N 0.8131(2) 0.7987(2) 0.7449(2) 0.0209(9) Uani 1 1 d . . .
N2 N 0.8211(3) 0.9632(2) 0.7303(2) 0.0220(9) Uani 1 1 d . . .
N3 N 0.7628(3) 0.8866(2) 0.8536(2) 0.0229(9) Uani 1 1 d . . .
N4 N 0.5507(3) 0.7946(2) 0.6743(2) 0.0244(9) Uani 1 1 d . . .
C1 C 0.8797(3) 0.8503(3) 0.7031(3) 0.0258(12) Uani 1 1 d . . .
H1A H 0.8560 0.8348 0.6520 0.031 Uiso 1 1 calc R . .
H1B H 0.9354 0.8390 0.7114 0.031 Uiso 1 1 calc R . .
C2 C 0.9019(3) 0.9429(3) 0.7224(3) 0.0278(12) Uani 1 1 d . . .
H2A H 0.9436 0.9622 0.7674 0.033 Uiso 1 1 calc R . .
H2B H 0.9331 0.9735 0.6851 0.033 Uiso 1 1 calc R . .
C3 C 0.8360(3) 1.0167(3) 0.7995(3) 0.0252(11) Uani 1 1 d . . .
H3A H 0.8932 1.0650 0.8029 0.030 Uiso 1 1 calc R . .
H3B H 0.7871 1.0378 0.8006 0.030 Uiso 1 1 calc R . .
C4 C 0.8388(3) 0.9698(3) 0.8621(3) 0.0257(11) Uani 1 1 d . . .
H4A H 0.8965 0.9618 0.8684 0.031 Uiso 1 1 calc R . .
H4B H 0.8360 1.0031 0.9053 0.031 Uiso 1 1 calc R . .
C5 C 0.7971(3) 0.8223(3) 0.8731(3) 0.0229(11) Uani 1 1 d . . .
H5A H 0.7459 0.7701 0.8755 0.027 Uiso 1 1 calc R . .
H5B H 0.8333 0.8401 0.9206 0.027 Uiso 1 1 calc R . .
C6 C 0.8544(3) 0.8066(3) 0.8200(3) 0.0257(12) Uani 1 1 d . . .
H6A H 0.9137 0.8528 0.8278 0.031 Uiso 1 1 calc R . .
H6B H 0.8641 0.7552 0.8283 0.031 Uiso 1 1 calc R . .
C7 C 0.7794(3) 0.7112(3) 0.7108(3) 0.0272(12) Uani 1 1 d . . .
H7A H 0.8314 0.6983 0.6991 0.033 Uiso 1 1 calc R . .
H7B H 0.7410 0.7067 0.6656 0.033 Uiso 1 1 calc R . .
C8 C 0.7269(3) 0.6470(3) 0.7542(3) 0.0262(12) Uani 1 1 d . . .
C9 C 0.6496(3) 0.6516(3) 0.7783(3) 0.0228(11) Uani 1 1 d . . .
C10 C 0.5955(3) 0.5885(3) 0.8139(3) 0.0221(11) Uani 1 1 d . . .
C11 C 0.6258(3) 0.5242(3) 0.8251(3) 0.0296(12) Uani 1 1 d . . .
H11A H 0.5902 0.4809 0.8491 0.036 Uiso 1 1 calc R . .
C12 C 0.7022(3) 0.5182(3) 0.8043(3) 0.0295(12) Uani 1 1 d . . .
C13 C 0.7524(4) 0.5820(3) 0.7673(3) 0.0304(13) Uani 1 1 d . . .
H13A H 0.8052 0.5802 0.7509 0.037 Uiso 1 1 calc R . .
C14 C 0.5045(3) 0.5803(3) 0.8378(3) 0.0253(11) Uani 1 1 d . . .
C15 C 0.3380(4) 0.4865(4) 0.8170(4) 0.0457(17) Uani 1 1 d . . .
H15A H 0.2927 0.4361 0.7876 0.055 Uiso 1 1 calc R . .
C16 C 0.3801(4) 0.6365(4) 0.8503(3) 0.0373(14) Uani 1 1 d . . .
H16A H 0.3627 0.6851 0.8435 0.045 Uiso 1 1 calc R . .
C17 C 0.4095(4) 0.5491(4) 0.9391(3) 0.0458(16) Uani 1 1 d . . .
H17A H 0.4110 0.5397 0.9901 0.055 Uiso 1 1 calc R . .
C18 C 0.4320(4) 0.5030(4) 0.7943(3) 0.0397(15) Uani 1 1 d . . .
H18A H 0.4481 0.4542 0.8007 0.048 Uiso 1 1 calc R . .
H18B H 0.4297 0.5106 0.7434 0.048 Uiso 1 1 calc R . .
C19 C 0.4748(4) 0.6532(3) 0.8300(3) 0.0346(13) Uani 1 1 d . . .
H19A H 0.4754 0.6656 0.7804 0.041 Uiso 1 1 calc R . .
H19B H 0.5185 0.7027 0.8605 0.041 Uiso 1 1 calc R . .
C20 C 0.5045(4) 0.5674(4) 0.9171(3) 0.0426(15) Uani 1 1 d . . .
H20A H 0.5484 0.6177 0.9464 0.051 Uiso 1 1 calc R . .
H20B H 0.5231 0.5205 0.9259 0.051 Uiso 1 1 calc R . .
C21 C 0.3139(4) 0.5596(4) 0.8052(4) 0.0488(17) Uani 1 1 d . . .
H21A H 0.2529 0.5489 0.8171 0.059 Uiso 1 1 calc R . .
H21B H 0.3136 0.5683 0.7546 0.059 Uiso 1 1 calc R . .
C22 C 0.3438(5) 0.4716(4) 0.8938(4) 0.0532(18) Uani 1 1 d . . .
H22A H 0.3638 0.4250 0.8996 0.064 Uiso 1 1 calc R . .
H22B H 0.2838 0.4566 0.9092 0.064 Uiso 1 1 calc R . .
C23 C 0.3840(4) 0.6208(4) 0.9290(3) 0.0456(16) Uani 1 1 d . . .
H23A H 0.4283 0.6707 0.9586 0.055 Uiso 1 1 calc R . .
H23B H 0.3247 0.6104 0.9443 0.055 Uiso 1 1 calc R . .
C24 C 0.7286(4) 0.4448(4) 0.8197(4) 0.0404(15) Uani 1 1 d . . .
C25 C 0.7217(5) 0.4285(4) 0.8975(4) 0.0578(19) Uani 1 1 d . . .
H25A H 0.7614 0.4781 0.9290 0.087 Uiso 1 1 calc R . .
H25B H 0.7397 0.3819 0.9066 0.087 Uiso 1 1 calc R . .
H25C H 0.6597 0.4151 0.9065 0.087 Uiso 1 1 calc R . .
C26 C 0.6658(4) 0.3682(4) 0.7709(4) 0.0519(18) Uani 1 1 d . . .
H26A H 0.6043 0.3545 0.7814 0.078 Uiso 1 1 calc R . .
H26B H 0.6843 0.3216 0.7786 0.078 Uiso 1 1 calc R . .
H26C H 0.6685 0.3792 0.7215 0.078 Uiso 1 1 calc R . .
C27 C 0.8258(4) 0.4601(4) 0.8065(5) 0.061(2) Uani 1 1 d . . .
H27A H 0.8670 0.5114 0.8349 0.091 Uiso 1 1 calc R . .
H27B H 0.8304 0.4648 0.7562 0.091 Uiso 1 1 calc R . .
H27C H 0.8414 0.4136 0.8202 0.091 Uiso 1 1 calc R . .
C28 C 0.8004(4) 1.0091(3) 0.6737(3) 0.0275(12) Uani 1 1 d . . .
H28A H 0.8441 1.0671 0.6830 0.033 Uiso 1 1 calc R . .
H28B H 0.7402 1.0102 0.6769 0.033 Uiso 1 1 calc R . .
C29 C 0.8018(3) 0.9759(3) 0.5989(3) 0.0260(11) Uani 1 1 d . . .
C30 C 0.7548(3) 0.8923(3) 0.5742(3) 0.0218(11) Uani 1 1 d . . .
C31 C 0.7539(3) 0.8626(3) 0.5034(3) 0.0255(11) Uani 1 1 d . . .
C32 C 0.7985(3) 0.9213(3) 0.4602(3) 0.0251(11) Uani 1 1 d . . .
H32A H 0.7987 0.9024 0.4124 0.030 Uiso 1 1 calc R . .
C33 C 0.8425(3) 1.0054(3) 0.4827(3) 0.0254(11) Uani 1 1 d . . .
C34 C 0.8431(3) 1.0311(3) 0.5534(3) 0.0249(11) Uani 1 1 d . . .
H34A H 0.8726 1.0881 0.5708 0.030 Uiso 1 1 calc R . .
C35 C 0.7078(3) 0.7705(3) 0.4733(3) 0.0255(11) Uani 1 1 d . . .
C36 C 0.5633(4) 0.6438(4) 0.4585(3) 0.0399(15) Uani 1 1 d . . .
H36A H 0.4996 0.6231 0.4679 0.048 Uiso 1 1 calc R . .
C37 C 0.6632(4) 0.6633(3) 0.3655(3) 0.0349(14) Uani 1 1 d . . .
H37A H 0.6649 0.6552 0.3134 0.042 Uiso 1 1 calc R . .
C38 C 0.7106(4) 0.6275(3) 0.4819(3) 0.0353(14) Uani 1 1 d . . .
H38A H 0.7429 0.5960 0.5068 0.042 Uiso 1 1 calc R . .
C39 C 0.7095(4) 0.7560(3) 0.3921(3) 0.0311(13) Uani 1 1 d . . .
H39A H 0.6783 0.7873 0.3668 0.037 Uiso 1 1 calc R . .
H39B H 0.7724 0.7763 0.3823 0.037 Uiso 1 1 calc R . .
C40 C 0.6080(3) 0.7367(3) 0.4853(3) 0.0288(12) Uani 1 1 d . . .
H40A H 0.6042 0.7456 0.5364 0.035 Uiso 1 1 calc R . .
H40B H 0.5760 0.7672 0.4597 0.035 Uiso 1 1 calc R . .
C41 C 0.7570(4) 0.7202(3) 0.5090(3) 0.0294(12) Uani 1 1 d . . .
H41A H 0.7581 0.7283 0.5610 0.035 Uiso 1 1 calc R . .
H41B H 0.8198 0.7404 0.4991 0.035 Uiso 1 1 calc R . .
C42 C 0.5649(4) 0.6316(4) 0.3786(3) 0.0403(15) Uani 1 1 d . . .
H42A H 0.5330 0.6628 0.3538 0.048 Uiso 1 1 calc R . .
H42B H 0.5347 0.5722 0.3601 0.048 Uiso 1 1 calc R . .
C43 C 0.7123(4) 0.6147(3) 0.4026(3) 0.0429(16) Uani 1 1 d . . .
H43A H 0.6827 0.5550 0.3848 0.052 Uiso 1 1 calc R . .
H43B H 0.7751 0.6341 0.3927 0.052 Uiso 1 1 calc R . .
C44 C 0.6122(4) 0.5965(3) 0.4973(3) 0.0397(15) Uani 1 1 d . . .
H44A H 0.5820 0.5364 0.4812 0.048 Uiso 1 1 calc R . .
H44B H 0.6110 0.6053 0.5489 0.048 Uiso 1 1 calc R . .
C45 C 0.8888(4) 1.0691(3) 0.4336(3) 0.0313(13) Uani 1 1 d . . .
C46 C 0.8828(4) 1.0280(4) 0.3585(3) 0.0513(18) Uani 1 1 d . . .
H46A H 0.8199 0.9944 0.3401 0.077 Uiso 1 1 calc R . .
H46B H 0.9177 0.9924 0.3598 0.077 Uiso 1 1 calc R . .
H46C H 0.9069 1.0708 0.3275 0.077 Uiso 1 1 calc R . .
C47 C 0.9890(4) 1.1141(4) 0.4626(3) 0.0554(19) Uani 1 1 d . . .
H47A H 0.9952 1.1384 0.5117 0.083 Uiso 1 1 calc R . .
H47B H 1.0165 1.1581 0.4336 0.083 Uiso 1 1 calc R . .
H47C H 1.0189 1.0745 0.4610 0.083 Uiso 1 1 calc R . .
C48 C 0.8441(5) 1.1320(4) 0.4298(4) 0.060(2) Uani 1 1 d . . .
H48A H 0.7800 1.1032 0.4126 0.090 Uiso 1 1 calc R . .
H48B H 0.8718 1.1717 0.3974 0.090 Uiso 1 1 calc R . .
H48C H 0.8517 1.1615 0.4771 0.090 Uiso 1 1 calc R . .
C49 C 0.6952(3) 0.8889(3) 0.9017(3) 0.0253(11) Uani 1 1 d . . .
H49A H 0.6411 0.8375 0.8892 0.030 Uiso 1 1 calc R . .
H49B H 0.7208 0.8889 0.9510 0.030 Uiso 1 1 calc R . .
C50 C 0.6671(3) 0.9611(3) 0.8992(3) 0.0255(11) Uani 1 1 d . . .
C51 C 0.6302(3) 0.9763(3) 0.8351(3) 0.0230(11) Uani 1 1 d . . .
C52 C 0.5939(3) 1.0382(3) 0.8321(3) 0.0283(12) Uani 1 1 d . . .
C53 C 0.6012(4) 1.0847(3) 0.8964(3) 0.0331(13) Uani 1 1 d . . .
H53A H 0.5776 1.1271 0.8960 0.040 Uiso 1 1 calc R . .
C54 C 0.6405(3) 1.0736(3) 0.9611(3) 0.0260(12) Uani 1 1 d . . .
C55 C 0.6725(3) 1.0100(3) 0.9610(3) 0.0299(12) Uani 1 1 d . . .
H55A H 0.6988 0.9998 1.0043 0.036 Uiso 1 1 calc R . .
C56 C 0.5477(4) 1.0533(3) 0.7635(3) 0.0292(13) Uani 1 1 d . . .
C57 C 0.4265(5) 0.9868(4) 0.6586(4) 0.0517(18) Uani 1 1 d . . .
H57A H 0.3776 0.9337 0.6367 0.062 Uiso 1 1 calc R . .
C58 C 0.4623(6) 1.1339(5) 0.7054(4) 0.065(2) Uani 1 1 d . . .
H58A H 0.4369 1.1772 0.7148 0.078 Uiso 1 1 calc R . .
C59 C 0.5706(6) 1.0976(5) 0.6408(4) 0.066(2) Uani 1 1 d . . .
H59A H 0.6156 1.1168 0.6074 0.079 Uiso 1 1 calc R . .
C60 C 0.4713(4) 0.9738(4) 0.7283(3) 0.0437(15) Uani 1 1 d . . .
H60A H 0.4952 0.9299 0.7195 0.052 Uiso 1 1 calc R . .
H60B H 0.4260 0.9549 0.7608 0.052 Uiso 1 1 calc R . .
C61 C 0.5080(5) 1.1204(4) 0.7759(3) 0.0527(18) Uani 1 1 d . . .
H61A H 0.5564 1.1731 0.7974 0.063 Uiso 1 1 calc R . .
H61B H 0.4635 1.1032 0.8092 0.063 Uiso 1 1 calc R . .
C62 C 0.3873(5) 1.0536(5) 0.6726(4) 0.066(2) Uani 1 1 d . . .
H62A H 0.3578 1.0623 0.6276 0.079 Uiso 1 1 calc R . .
H62B H 0.3419 1.0355 0.7051 0.079 Uiso 1 1 calc R . .
C63 C 0.6160(4) 1.0837(4) 0.7113(3) 0.0477(17) Uani 1 1 d . . .
H63A H 0.6430 1.0422 0.7019 0.057 Uiso 1 1 calc R . .
H63B H 0.6647 1.1362 0.7329 0.057 Uiso 1 1 calc R . .
C64 C 0.4957(5) 1.0163(5) 0.6086(4) 0.061(2) Uani 1 1 d . . .
H64A H 0.4665 1.0242 0.5631 0.073 Uiso 1 1 calc R . .
H64B H 0.5213 0.9738 0.5989 0.073 Uiso 1 1 calc R . .
C65 C 0.5289(6) 1.1614(5) 0.6549(4) 0.073(2) Uani 1 1 d . . .
H65A H 0.5766 1.2152 0.6749 0.088 Uiso 1 1 calc R . .
H65B H 0.4989 1.1693 0.6098 0.088 Uiso 1 1 calc R . .
C66 C 0.6470(4) 1.1309(4) 1.0278(3) 0.0360(14) Uani 1 1 d . . .
C67 C 0.5570(4) 1.1355(5) 1.0361(4) 0.057(2) Uani 1 1 d . . .
H67A H 0.5329 1.1508 0.9925 0.085 Uiso 1 1 calc R . .
H67B H 0.5642 1.1772 1.0758 0.085 Uiso 1 1 calc R . .
H67C H 0.5155 1.0814 1.0453 0.085 Uiso 1 1 calc R . .
C68 C 0.6759(7) 1.0999(6) 1.0951(4) 0.094(3) Uani 1 1 d . . .
H68A H 0.7364 1.1000 1.0942 0.141 Uiso 1 1 calc R . .
H68B H 0.6340 1.0434 1.0977 0.141 Uiso 1 1 calc R . .
H68C H 0.6759 1.1363 1.1366 0.141 Uiso 1 1 calc R . .
C69 C 0.7152(5) 1.2156(5) 1.0238(5) 0.090(3) Uani 1 1 d . . .
H69A H 0.6966 1.2379 0.9820 0.135 Uiso 1 1 calc R . .
H69B H 0.7736 1.2120 1.0201 0.135 Uiso 1 1 calc R . .
H69C H 0.7197 1.2523 1.0665 0.135 Uiso 1 1 calc R . .
C70 C 0.4263(4) 0.6307(4) 0.6119(4) 0.0483(17) Uani 1 1 d . . .
H70A H 0.4344 0.6085 0.6567 0.072 Uiso 1 1 calc R . .
H70B H 0.4712 0.6268 0.5826 0.072 Uiso 1 1 calc R . .
H70C H 0.3661 0.5986 0.5867 0.072 Uiso 1 1 calc R . .
C71 C 0.4229(5) 0.7843(5) 0.5472(3) 0.0540(18) Uani 1 1 d . . .
H71A H 0.4695 0.7847 0.5182 0.081 Uiso 1 1 calc R . .
H71B H 0.4261 0.8411 0.5583 0.081 Uiso 1 1 calc R . .
H71C H 0.3638 0.7502 0.5209 0.081 Uiso 1 1 calc R . .
C72 C 0.3583(4) 0.7503(4) 0.6893(4) 0.0503(18) Uani 1 1 d . . .
H72A H 0.3799 0.7470 0.7383 0.075 Uiso 1 1 calc R . .
H72B H 0.3000 0.7052 0.6741 0.075 Uiso 1 1 calc R . .
H72C H 0.3519 0.8036 0.6861 0.075 Uiso 1 1 calc R . .
B1 B 0.1598(4) 0.1905(4) 0.8700(3) 0.0289(14) Uani 1 1 d . . .
C73 C 0.1315(3) 0.0902(3) 0.8736(3) 0.0298(12) Uani 1 1 d . . .
C74 C 0.1600(4) 0.0433(4) 0.8263(3) 0.0379(14) Uani 1 1 d . . .
H74A H 0.1932 0.0704 0.7910 0.046 Uiso 1 1 calc R . .
C75 C 0.1432(4) -0.0390(4) 0.8277(3) 0.0436(15) Uani 1 1 d . . .
H75A H 0.1634 -0.0677 0.7935 0.052 Uiso 1 1 calc R . .
C76 C 0.0963(4) -0.0810(4) 0.8797(3) 0.0396(15) Uani 1 1 d . . .
H76A H 0.0831 -0.1385 0.8808 0.048 Uiso 1 1 calc R . .
C77 C 0.0699(4) -0.0375(4) 0.9289(3) 0.0420(15) Uani 1 1 d . . .
H77A H 0.0407 -0.0638 0.9662 0.050 Uiso 1 1 calc R . .
C78 C 0.0857(4) 0.0457(3) 0.9242(3) 0.0345(13) Uani 1 1 d . . .
H78A H 0.0639 0.0737 0.9577 0.041 Uiso 1 1 calc R . .
C79 C 0.1265(4) 0.2331(3) 0.9354(3) 0.0365(14) Uani 1 1 d . . .
C80 C 0.0356(4) 0.2099(4) 0.9413(3) 0.0443(16) Uani 1 1 d . . .
H80A H -0.0069 0.1685 0.9068 0.053 Uiso 1 1 calc R . .
C81 C 0.0046(6) 0.2446(5) 0.9954(4) 0.060(2) Uani 1 1 d . . .
H81A H -0.0582 0.2266 0.9964 0.072 Uiso 1 1 calc R . .
C82 C 0.0609(7) 0.3033(5) 1.0467(4) 0.067(2) Uani 1 1 d . . .
H82A H 0.0391 0.3245 1.0848 0.080 Uiso 1 1 calc R . .
C83 C 0.1501(6) 0.3306(4) 1.0416(3) 0.058(2) Uani 1 1 d . . .
H83A H 0.1907 0.3744 1.0752 0.070 Uiso 1 1 calc R . .
C84 C 0.1840(5) 0.2964(4) 0.9884(3) 0.0459(16) Uani 1 1 d . . .
H84A H 0.2470 0.3159 0.9879 0.055 Uiso 1 1 calc R . .
C85 C 0.2697(4) 0.2264(3) 0.8736(3) 0.0349(13) Uani 1 1 d . . .
C86 C 0.3206(4) 0.2168(4) 0.9333(4) 0.0555(19) Uani 1 1 d . . .
H86A H 0.2911 0.1933 0.9715 0.067 Uiso 1 1 calc R . .
C87 C 0.4130(4) 0.2406(5) 0.9388(4) 0.060(2) Uani 1 1 d . . .
H87A H 0.4460 0.2348 0.9807 0.071 Uiso 1 1 calc R . .
C88 C 0.4562(4) 0.2726(4) 0.8835(4) 0.0491(17) Uani 1 1 d . . .
H88A H 0.5193 0.2878 0.8866 0.059 Uiso 1 1 calc R . .
C89 C 0.4090(4) 0.2826(3) 0.8239(3) 0.0388(14) Uani 1 1 d . . .
H89A H 0.4390 0.3055 0.7857 0.047 Uiso 1 1 calc R . .
C90 C 0.3161(4) 0.2589(3) 0.8197(3) 0.0317(13) Uani 1 1 d . . .
H90A H 0.2837 0.2655 0.7778 0.038 Uiso 1 1 calc R . .
C91 C 0.1163(3) 0.2112(3) 0.7966(3) 0.0321(13) Uani 1 1 d . . .
C92 C 0.1257(4) 0.2921(4) 0.7877(3) 0.0412(15) Uani 1 1 d . . .
H92A H 0.1536 0.3338 0.8268 0.049 Uiso 1 1 calc R . .
C93 C 0.0965(4) 0.3152(4) 0.7247(4) 0.0489(17) Uani 1 1 d . . .
H93A H 0.1037 0.3712 0.7220 0.059 Uiso 1 1 calc R . .
C94 C 0.0573(4) 0.2572(5) 0.6662(4) 0.0491(17) Uani 1 1 d . . .
H94A H 0.0381 0.2725 0.6226 0.059 Uiso 1 1 calc R . .
C95 C 0.0468(4) 0.1764(4) 0.6731(3) 0.0468(17) Uani 1 1 d . . .
H95A H 0.0194 0.1352 0.6336 0.056 Uiso 1 1 calc R . .
C96 C 0.0753(4) 0.1539(4) 0.7366(3) 0.0366(14) Uani 1 1 d . . .
H96A H 0.0666 0.0974 0.7393 0.044 Uiso 1 1 calc R . .
C100 C 0.8955(5) 0.2584(6) 0.7870(6) 0.088(3) Uani 1 1 d . . .
H10A H 0.9323 0.2241 0.7837 0.105 Uiso 1 1 calc R . .
H10B H 0.9364 0.3160 0.8048 0.105 Uiso 1 1 calc R . .
Cl11 Cl 0.81992(14) 0.22113(15) 0.84716(15) 0.0886(7) Uani 1 1 d . . .
Cl12 Cl 0.84038(19) 0.2565(2) 0.7024(2) 0.1216(11) Uani 1 1 d . . .
C201 C 0.074(2) 0.5198(18) 0.8439(14) 0.189(8) Uani 0.50 1 d PDU . .
H20C H 0.1346 0.5454 0.8309 0.284 Uiso 0.50 1 calc PR . .
H20D H 0.0539 0.5633 0.8608 0.284 Uiso 0.50 1 calc PR . .
H20E H 0.0330 0.4858 0.8024 0.284 Uiso 0.50 1 calc PR . .
C202 C 0.0765(16) 0.4674(17) 0.9004(12) 0.150(6) Uani 0.50 1 d PDU . .
H20F H 0.1320 0.4981 0.9337 0.180 Uiso 0.50 1 calc PR . .
H20G H 0.0838 0.4177 0.8781 0.180 Uiso 0.50 1 calc PR . .
C203 C 0.0025(17) 0.4374(13) 0.9440(11) 0.161(5) Uani 0.50 1 d PDU . .
H20H H 0.0077 0.3900 0.9669 0.193 Uiso 0.50 1 calc PR . .
H20I H -0.0552 0.4165 0.9121 0.193 Uiso 0.50 1 calc PR . .
C204 C 0.0000 0.5000 1.0000 0.162(5) Uani 1 2 d SDU . .
H20J H -0.0058 0.5464 0.9759 0.195 Uiso 0.50 1 calc PR . .
H20K H 0.0594 0.5220 1.0297 0.195 Uiso 0.50 1 calc PR . .
C205 C -0.0722(14) 0.4771(17) 1.0515(11) 0.151(7) Uani 0.50 1 d PDU . .
H20L H -0.0617 0.5255 1.0856 0.226 Uiso 0.50 1 calc PR . .
H20M H -0.0681 0.4316 1.0769 0.226 Uiso 0.50 1 calc PR . .
H20N H -0.1321 0.4598 1.0243 0.226 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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
N4 U1 O1 86.37(15) . .
N4 U1 O3 85.82(15) . .
O1 U1 O3 117.52(13) . .
N4 U1 O2 86.29(15) . .
O1 U1 O2 117.83(13) . .
O3 U1 O2 123.31(13) . .
N4 U1 N2 139.42(15) . .
O1 U1 N2 133.56(13) . .
O3 U1 N2 81.14(13) . .
O2 U1 N2 69.82(12) . .
N4 U1 N1 141.12(15) . .
O1 U1 N1 71.27(12) . .
O3 U1 N1 132.55(12) . .
O2 U1 N1 77.32(13) . .
N2 U1 N1 66.11(12) . .
N4 U1 N3 143.05(15) . .
O1 U1 N3 80.39(13) . .
O3 U1 N3 70.53(12) . .
O2 U1 N3 130.32(12) . .
N2 U1 N3 65.86(12) . .
N1 U1 N3 65.20(12) . .
N4 Si1 C71 110.4(3) . .
N4 Si1 C70 106.7(3) . .
C71 Si1 C70 110.7(3) . .
N4 Si1 C72 109.8(3) . .
C71 Si1 C72 109.1(3) . .
C70 Si1 C72 110.2(3) . .
C9 O1 U1 151.0(3) . .
C30 O2 U1 148.0(3) . .
C51 O3 U1 152.2(3) . .
C1 N1 C7 107.9(4) . .
C1 N1 C6 110.4(4) . .
C7 N1 C6 111.5(4) . .
C1 N1 U1 107.6(3) . .
C7 N1 U1 102.5(3) . .
C6 N1 U1 116.5(3) . .
C28 N2 C2 113.1(4) . .
C28 N2 C3 107.0(4) . .
C2 N2 C3 109.9(4) . .
C28 N2 U1 102.5(3) . .
C2 N2 U1 115.9(3) . .
C3 N2 U1 107.9(3) . .
C5 N3 C4 110.1(4) . .
C5 N3 C49 108.4(4) . .
C4 N3 C49 109.8(4) . .
C5 N3 U1 107.7(3) . .
C4 N3 U1 115.4(3) . .
C49 N3 U1 105.2(3) . .
Si1 N4 U1 171.3(3) . .
N1 C1 C2 112.1(4) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 113.4(4) . .
N2 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N2 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C4 C3 N2 111.9(4) . .
C4 C3 H3A 109.2 . .
N2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
N2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 112.5(4) . .
N3 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
N3 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
N3 C5 C6 111.6(4) . .
N3 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
N3 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
N1 C6 C5 113.0(4) . .
N1 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N1 C7 C8 115.5(4) . .
N1 C7 H7A 108.4 . .
C8 C7 H7A 108.4 . .
N1 C7 H7B 108.4 . .
C8 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C13 C8 C9 120.5(5) . .
C13 C8 C7 119.7(5) . .
C9 C8 C7 119.7(4) . .
O1 C9 C8 114.9(4) . .
O1 C9 C10 124.6(4) . .
C8 C9 C10 120.5(4) . .
C11 C10 C9 115.6(4) . .
C11 C10 C14 117.3(4) . .
C9 C10 C14 126.9(4) . .
C12 C11 C10 125.9(5) . .
C12 C11 H11A 117.1 . .
C10 C11 H11A 117.1 . .
C11 C12 C13 115.9(5) . .
C11 C12 C24 121.2(5) . .
C13 C12 C24 122.9(5) . .
C8 C13 C12 121.5(5) . .
C8 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
C19 C14 C18 107.8(4) . .
C19 C14 C10 117.1(4) . .
C18 C14 C10 107.6(4) . .
C19 C14 C20 105.2(4) . .
C18 C14 C20 107.9(5) . .
C10 C14 C20 111.0(4) . .
C21 C15 C22 112.6(5) . .
C21 C15 C18 108.5(5) . .
C22 C15 C18 107.4(6) . .
C21 C15 H15A 109.4 . .
C22 C15 H15A 109.4 . .
C18 C15 H15A 109.4 . .
C21 C16 C23 109.2(5) . .
C21 C16 C19 108.9(5) . .
C23 C16 C19 106.8(5) . .
C21 C16 H16A 110.6 . .
C23 C16 H16A 110.6 . .
C19 C16 H16A 110.6 . .
C23 C17 C22 111.1(6) . .
C23 C17 C20 109.1(5) . .
C22 C17 C20 108.4(5) . .
C23 C17 H17A 109.4 . .
C22 C17 H17A 109.4 . .
C20 C17 H17A 109.4 . .
C14 C18 C15 111.6(5) . .
C14 C18 H18A 109.3 . .
C15 C18 H18A 109.3 . .
C14 C18 H18B 109.3 . .
C15 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
C14 C19 C16 113.1(4) . .
C14 C19 H19A 109.0 . .
C16 C19 H19A 109.0 . .
C14 C19 H19B 109.0 . .
C16 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C14 C20 C17 111.0(5) . .
C14 C20 H20A 109.4 . .
C17 C20 H20A 109.4 . .
C14 C20 H20B 109.4 . .
C17 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C15 C21 C16 110.7(5) . .
C15 C21 H21A 109.5 . .
C16 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C15 C22 C17 109.7(5) . .
C15 C22 H22A 109.7 . .
C17 C22 H22A 109.7 . .
C15 C22 H22B 109.7 . .
C17 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C17 C23 C16 110.8(5) . .
C17 C23 H23A 109.5 . .
C16 C23 H23A 109.5 . .
C17 C23 H23B 109.5 . .
C16 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C26 C24 C12 108.9(5) . .
C26 C24 C25 109.4(5) . .
C12 C24 C25 110.6(5) . .
C26 C24 C27 108.1(5) . .
C12 C24 C27 112.0(5) . .
C25 C24 C27 107.7(6) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 C28 C29 116.4(4) . .
N2 C28 H28A 108.2 . .
C29 C28 H28A 108.2 . .
N2 C28 H28B 108.2 . .
C29 C28 H28B 108.2 . .
H28A C28 H28B 107.4 . .
C34 C29 C30 120.4(5) . .
C34 C29 C28 118.6(5) . .
C30 C29 C28 120.7(5) . .
O2 C30 C29 115.6(4) . .
O2 C30 C31 124.2(4) . .
C29 C30 C31 120.1(5) . .
C32 C31 C30 116.7(5) . .
C32 C31 C35 120.2(4) . .
C30 C31 C35 123.1(5) . .
C33 C32 C31 124.3(5) . .
C33 C32 H32A 117.8 . .
C31 C32 H32A 117.8 . .
C32 C33 C34 116.6(5) . .
C32 C33 C45 123.3(5) . .
C34 C33 C45 120.0(5) . .
C29 C34 C33 121.7(5) . .
C29 C34 H34A 119.1 . .
C33 C34 H34A 119.1 . .
C41 C35 C31 109.8(4) . .
C41 C35 C40 110.1(4) . .
C31 C35 C40 110.3(4) . .
C41 C35 C39 106.9(4) . .
C31 C35 C39 112.4(4) . .
C40 C35 C39 107.2(4) . .
C44 C36 C42 110.8(5) . .
C44 C36 C40 110.0(5) . .
C42 C36 C40 109.0(5) . .
C44 C36 H36A 109.0 . .
C42 C36 H36A 109.0 . .
C40 C36 H36A 109.0 . .
C43 C37 C39 110.2(5) . .
C43 C37 C42 110.3(5) . .
C39 C37 C42 110.2(5) . .
C43 C37 H37A 108.7 . .
C39 C37 H37A 108.7 . .
C42 C37 H37A 108.7 . .
C43 C38 C41 109.4(5) . .
C43 C38 C44 109.8(5) . .
C41 C38 C44 109.1(4) . .
C43 C38 H38A 109.5 . .
C41 C38 H38A 109.5 . .
C44 C38 H38A 109.5 . .
C37 C39 C35 109.8(4) . .
C37 C39 H39A 109.7 . .
C35 C39 H39A 109.7 . .
C37 C39 H39B 109.7 . .
C35 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C36 C40 C35 110.3(4) . .
C36 C40 H40A 109.6 . .
C35 C40 H40A 109.6 . .
C36 C40 H40B 109.6 . .
C35 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C35 C41 C38 111.0(4) . .
C35 C41 H41A 109.4 . .
C38 C41 H41A 109.4 . .
C35 C41 H41B 109.4 . .
C38 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C36 C42 C37 108.1(5) . .
C36 C42 H42A 110.1 . .
C37 C42 H42A 110.1 . .
C36 C42 H42B 110.1 . .
C37 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C38 C43 C37 108.9(5) . .
C38 C43 H43A 109.9 . .
C37 C43 H43A 109.9 . .
C38 C43 H43B 109.9 . .
C37 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
C36 C44 C38 109.2(5) . .
C36 C44 H44A 109.8 . .
C38 C44 H44A 109.8 . .
C36 C44 H44B 109.8 . .
C38 C44 H44B 109.8 . .
H44A C44 H44B 108.3 . .
C48 C45 C46 109.0(5) . .
C48 C45 C47 109.4(5) . .
C46 C45 C47 107.4(5) . .
C48 C45 C33 108.9(5) . .
C46 C45 C33 111.9(5) . .
C47 C45 C33 110.2(5) . .
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 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 N3 115.5(4) . .
C50 C49 H49A 108.4 . .
N3 C49 H49A 108.4 . .
C50 C49 H49B 108.4 . .
N3 C49 H49B 108.4 . .
H49A C49 H49B 107.5 . .
C55 C50 C51 119.9(5) . .
C55 C50 C49 120.1(5) . .
C51 C50 C49 120.0(5) . .
O3 C51 C50 115.8(4) . .
O3 C51 C52 122.9(5) . .
C50 C51 C52 121.3(5) . .
C53 C52 C51 115.7(5) . .
C53 C52 C56 121.3(5) . .
C51 C52 C56 123.0(5) . .
C52 C53 C54 124.8(5) . .
C52 C53 H53A 117.6 . .
C54 C53 H53A 117.6 . .
C55 C54 C53 116.8(5) . .
C55 C54 C66 123.5(5) . .
C53 C54 C66 119.7(5) . .
C50 C55 C54 121.5(5) . .
C50 C55 H55A 119.3 . .
C54 C55 H55A 119.3 . .
C52 C56 C60 111.0(5) . .
C52 C56 C63 109.9(4) . .
C60 C56 C63 108.7(5) . .
C52 C56 C61 112.4(4) . .
C60 C56 C61 107.8(5) . .
C63 C56 C61 106.9(5) . .
C64 C57 C60 109.5(6) . .
C64 C57 C62 108.6(6) . .
C60 C57 C62 109.2(6) . .
C64 C57 H57A 109.8 . .
C60 C57 H57A 109.8 . .
C62 C57 H57A 109.8 . .
C65 C58 C62 109.1(6) . .
C65 C58 C61 110.2(7) . .
C62 C58 C61 109.8(6) . .
C65 C58 H58A 109.3 . .
C62 C58 H58A 109.3 . .
C61 C58 H58A 109.3 . .
C65 C59 C64 108.1(7) . .
C65 C59 C63 109.8(6) . .
C64 C59 C63 108.7(6) . .
C65 C59 H59A 110.1 . .
C64 C59 H59A 110.1 . .
C63 C59 H59A 110.1 . .
C57 C60 C56 111.8(5) . .
C57 C60 H60A 109.3 . .
C56 C60 H60A 109.3 . .
C57 C60 H60B 109.3 . .
C56 C60 H60B 109.3 . .
H60A C60 H60B 107.9 . .
C56 C61 C58 110.8(5) . .
C56 C61 H61A 109.5 . .
C58 C61 H61A 109.5 . .
C56 C61 H61B 109.5 . .
C58 C61 H61B 109.5 . .
H61A C61 H61B 108.1 . .
C58 C62 C57 109.2(5) . .
C58 C62 H62A 109.8 . .
C57 C62 H62A 109.8 . .
C58 C62 H62B 109.8 . .
C57 C62 H62B 109.8 . .
H62A C62 H62B 108.3 . .
C56 C63 C59 111.0(5) . .
C56 C63 H63A 109.4 . .
C59 C63 H63A 109.4 . .
C56 C63 H63B 109.4 . .
C59 C63 H63B 109.4 . .
H63A C63 H63B 108.0 . .
C57 C64 C59 110.6(6) . .
C57 C64 H64A 109.5 . .
C59 C64 H64A 109.5 . .
C57 C64 H64B 109.5 . .
C59 C64 H64B 109.5 . .
H64A C64 H64B 108.1 . .
C58 C65 C59 110.6(6) . .
C58 C65 H65A 109.5 . .
C59 C65 H65A 109.5 . .
C58 C65 H65B 109.5 . .
C59 C65 H65B 109.5 . .
H65A C65 H65B 108.1 . .
C69 C66 C67 110.3(6) . .
C69 C66 C68 108.0(7) . .
C67 C66 C68 106.1(6) . .
C69 C66 C54 109.3(5) . .
C67 C66 C54 111.0(5) . .
C68 C66 C54 112.0(5) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
Si1 C70 H70A 109.5 . .
Si1 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
Si1 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
Si1 C71 H71A 109.5 . .
Si1 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
Si1 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
Si1 C72 H72A 109.5 . .
Si1 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
Si1 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C91 B1 C79 107.0(5) . .
C91 B1 C85 109.0(5) . .
C79 B1 C85 112.9(4) . .
C91 B1 C73 112.9(4) . .
C79 B1 C73 111.0(4) . .
C85 B1 C73 104.1(5) . .
C78 C73 C74 113.6(5) . .
C78 C73 B1 126.0(5) . .
C74 C73 B1 120.2(5) . .
C75 C74 C73 124.0(6) . .
C75 C74 H74A 118.0 . .
C73 C74 H74A 118.0 . .
C74 C75 C76 119.9(6) . .
C74 C75 H75A 120.0 . .
C76 C75 H75A 120.0 . .
C77 C76 C75 118.5(6) . .
C77 C76 H76A 120.8 . .
C75 C76 H76A 120.8 . .
C76 C77 C78 119.8(6) . .
C76 C77 H77A 120.1 . .
C78 C77 H77A 120.1 . .
C73 C78 C77 124.1(6) . .
C73 C78 H78A 117.9 . .
C77 C78 H78A 117.9 . .
C80 C79 C84 114.1(6) . .
C80 C79 B1 121.0(5) . .
C84 C79 B1 124.9(5) . .
C81 C80 C79 122.8(7) . .
C81 C80 H80A 118.6 . .
C79 C80 H80A 118.6 . .
C82 C81 C80 122.1(8) . .
C82 C81 H81A 118.9 . .
C80 C81 H81A 118.9 . .
C81 C82 C83 117.3(7) . .
C81 C82 H82A 121.4 . .
C83 C82 H82A 121.4 . .
C82 C83 C84 122.2(7) . .
C82 C83 H83A 118.9 . .
C84 C83 H83A 118.9 . .
C83 C84 C79 121.4(7) . .
C83 C84 H84A 119.3 . .
C79 C84 H84A 119.3 . .
C90 C85 C86 116.0(5) . .
C90 C85 B1 125.3(5) . .
C86 C85 B1 118.5(5) . .
C87 C86 C85 122.2(6) . .
C87 C86 H86A 118.9 . .
C85 C86 H86A 118.9 . .
C88 C87 C86 119.7(6) . .
C88 C87 H87A 120.2 . .
C86 C87 H87A 120.2 . .
C89 C88 C87 120.2(6) . .
C89 C88 H88A 119.9 . .
C87 C88 H88A 119.9 . .
C88 C89 C90 119.2(6) . .
C88 C89 H89A 120.4 . .
C90 C89 H89A 120.4 . .
C85 C90 C89 122.7(6) . .
C85 C90 H90A 118.6 . .
C89 C90 H90A 118.6 . .
C92 C91 C96 114.7(6) . .
C92 C91 B1 120.4(5) . .
C96 C91 B1 124.7(5) . .
C93 C92 C91 123.5(6) . .
C93 C92 H92A 118.3 . .
C91 C92 H92A 118.3 . .
C94 C93 C92 120.4(6) . .
C94 C93 H93A 119.8 . .
C92 C93 H93A 119.8 . .
C95 C94 C93 117.7(6) . .
C95 C94 H94A 121.1 . .
C93 C94 H94A 121.1 . .
C94 C95 C96 121.4(6) . .
C94 C95 H95A 119.3 . .
C96 C95 H95A 119.3 . .
C95 C96 C91 122.3(6) . .
C95 C96 H96A 118.8 . .
C91 C96 H96A 118.8 . .
Cl11 C100 Cl12 111.9(5) . .
Cl11 C100 H10A 109.2 . .
Cl12 C100 H10A 109.2 . .
Cl11 C100 H10B 109.2 . .
Cl12 C100 H10B 109.2 . .
H10A C100 H10B 107.9 . .
C202 C201 H20C 109.5 . .
C202 C201 H20D 109.5 . .
H20C C201 H20D 109.5 . .
C202 C201 H20E 109.5 . .
H20C C201 H20E 109.5 . .
H20D C201 H20E 109.5 . .
C201 C202 C203 122.3(18) . .
C201 C202 H20F 106.7 . .
C203 C202 H20F 106.7 . .
C201 C202 H20G 106.7 . .
C203 C202 H20G 106.7 . .
H20F C202 H20G 106.6 . .
C202 C203 C204 115.4(16) . .
C202 C203 H20H 108.4 . .
C204 C203 H20H 108.4 . .
C202 C203 H20I 108.4 . .
C204 C203 H20I 108.4 . .
H20H C203 H20I 107.5 . .
C203 C204 C205 121.4(11) . .
C203 C204 H20J 107.0 . .
C205 C204 H20J 107.0 . .
C203 C204 H20K 107.0 . .
C205 C204 H20K 107.0 . .
H20J C204 H20K 106.7 . .
C204 C205 H20L 109.5 . .
C204 C205 H20M 109.5 . .
H20L C205 H20M 109.5 . .
C204 C205 H20N 109.5 . .
H20L C205 H20N 109.5 . .
H20M C205 H20N 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 N4 1.911(4) .
U1 O1 2.106(3) .
U1 O3 2.108(3) .
U1 O2 2.135(3) .
U1 N2 2.618(4) .
U1 N1 2.636(4) .
U1 N3 2.659(4) .
Si1 N4 1.766(4) .
Si1 C71 1.856(7) .
Si1 C70 1.859(6) .
Si1 C72 1.867(7) .
O1 C9 1.374(6) .
O2 C30 1.365(6) .
O3 C51 1.382(6) .
N1 C1 1.478(6) .
N1 C7 1.493(6) .
N1 C6 1.494(6) .
N2 C28 1.476(6) .
N2 C2 1.494(6) .
N2 C3 1.506(6) .
N3 C5 1.480(6) .
N3 C4 1.505(6) .
N3 C49 1.511(6) .
C1 C2 1.531(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.505(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.517(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.502(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.373(7) .
C8 C9 1.404(7) .
C9 C10 1.405(7) .
C10 C11 1.401(7) .
C10 C14 1.546(7) .
C11 C12 1.375(7) .
C11 H11A 0.9500 .
C12 C13 1.406(7) .
C12 C24 1.531(7) .
C13 H13A 0.9500 .
C14 C19 1.530(7) .
C14 C18 1.538(7) .
C14 C20 1.548(8) .
C15 C21 1.491(9) .
C15 C22 1.509(9) .
C15 C18 1.556(8) .
C15 H15A 1.0000 .
C16 C21 1.510(8) .
C16 C23 1.548(9) .
C16 C19 1.549(7) .
C16 H16A 1.0000 .
C17 C23 1.476(8) .
C17 C22 1.516(9) .
C17 C20 1.561(8) .
C17 H17A 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C26 1.522(8) .
C24 C25 1.544(9) .
C24 C27 1.547(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.508(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C34 1.380(7) .
C29 C30 1.395(7) .
C30 C31 1.410(7) .
C31 C32 1.399(7) .
C31 C35 1.541(7) .
C32 C33 1.388(7) .
C32 H32A 0.9500 .
C33 C34 1.390(7) .
C33 C45 1.540(7) .
C34 H34A 0.9500 .
C35 C41 1.537(7) .
C35 C40 1.552(7) .
C35 C39 1.558(7) .
C36 C44 1.520(9) .
C36 C42 1.532(8) .
C36 C40 1.537(7) .
C36 H36A 1.0000 .
C37 C43 1.525(9) .
C37 C39 1.534(7) .
C37 C42 1.534(8) .
C37 H37A 1.0000 .
C38 C43 1.521(8) .
C38 C41 1.537(7) .
C38 C44 1.551(8) .
C38 H38A 1.0000 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C48 1.523(9) .
C45 C46 1.536(8) .
C45 C47 1.539(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.492(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C55 1.380(7) .
C50 C51 1.394(7) .
C51 C52 1.410(7) .
C52 C53 1.391(7) .
C52 C56 1.531(7) .
C53 C54 1.393(8) .
C53 H53A 0.9500 .
C54 C55 1.389(7) .
C54 C66 1.531(7) .
C55 H55A 0.9500 .
C56 C60 1.531(8) .
C56 C63 1.541(8) .
C56 C61 1.544(8) .
C57 C64 1.516(10) .
C57 C60 1.523(8) .
C57 C62 1.540(9) .
C57 H57A 1.0000 .
C58 C65 1.492(12) .
C58 C62 1.516(10) .
C58 C61 1.544(9) .
C58 H58A 1.0000 .
C59 C65 1.522(10) .
C59 C64 1.523(10) .
C59 C63 1.547(9) .
C59 H59A 1.0000 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C69 1.501(9) .
C66 C67 1.512(8) .
C66 C68 1.527(10) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
B1 C91 1.628(8) .
B1 C79 1.645(9) .
B1 C85 1.647(8) .
B1 C73 1.651(8) .
C73 C78 1.387(7) .
C73 C74 1.400(8) .
C74 C75 1.365(8) .
C74 H74A 0.9500 .
C75 C76 1.399(8) .
C75 H75A 0.9500 .
C76 C77 1.364(8) .
C76 H76A 0.9500 .
C77 C78 1.391(8) .
C77 H77A 0.9500 .
C78 H78A 0.9500 .
C79 C80 1.393(8) .
C79 C84 1.415(8) .
C80 C81 1.390(9) .
C80 H80A 0.9500 .
C81 C82 1.351(10) .
C81 H81A 0.9500 .
C82 C83 1.362(11) .
C82 H82A 0.9500 .
C83 C84 1.399(9) .
C83 H83A 0.9500 .
C84 H84A 0.9500 .
C85 C90 1.371(8) .
C85 C86 1.394(8) .
C86 C87 1.387(9) .
C86 H86A 0.9500 .
C87 C88 1.368(10) .
C87 H87A 0.9500 .
C88 C89 1.363(9) .
C88 H88A 0.9500 .
C89 C90 1.398(8) .
C89 H89A 0.9500 .
C90 H90A 0.9500 .
C91 C92 1.391(8) .
C91 C96 1.395(7) .
C92 C93 1.388(9) .
C92 H92A 0.9500 .
C93 C94 1.377(9) .
C93 H93A 0.9500 .
C94 C95 1.376(9) .
C94 H94A 0.9500 .
C95 C96 1.389(8) .
C95 H95A 0.9500 .
C96 H96A 0.9500 .
C100 Cl11 1.749(9) .
C100 Cl12 1.758(10) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C201 C202 1.473(17) .
C201 H20C 0.9800 .
C201 H20D 0.9800 .
C201 H20E 0.9800 .
C202 C203 1.487(16) .
C202 H20F 0.9900 .
C202 H20G 0.9900 .
C203 C204 1.488(15) .
C203 H20H 0.9900 .
C203 H20I 0.9900 .
C204 C205 1.565(15) .
C204 H20J 0.9900 .
C204 H20K 0.9900 .
C205 H20L 0.9800 .
C205 H20M 0.9800 .
C205 H20N 0.9800 .
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
1 0.000 0.500 0.500 789.3 2.5
