#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:18:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046244.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_7046244
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_sum            'C139 H151 B8 N24 O S12 U2'
_chemical_formula_weight         3121.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-10 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.936(2)
_cell_angle_beta                 111.251(3)
_cell_angle_gamma                97.625(2)
_cell_formula_units_Z            2
_cell_length_a                   17.9457(7)
_cell_length_b                   20.3574(7)
_cell_length_c                   23.3731(8)
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.54
_cell_volume                     7336.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.2090
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65595
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       plate
_exptl_crystal_F_000             3154
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1712
_refine_ls_number_reflns         27673
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14225
_reflns_number_total             27673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01149d2.cif
_cod_data_source_block           comp6BPh4_free
_cod_depositor_comments
'Adding full bibliography for 7046238--7046244.cif.'
_cod_database_code               7046244
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.712
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.33725(2) 0.32365(2) 0.27650(2) 0.01825(11) Uani 1 1 d . .
U2 U 0.29166(2) 0.82258(2) 0.29404(2) 0.02434(12) Uani 1 1 d . .
S1 S 0.38049(16) 0.41629(13) 0.40519(11) 0.0257(6) Uani 1 1 d . .
S2 S 0.36336(16) 0.21905(13) 0.33263(12) 0.0262(6) Uani 1 1 d . .
S3 S 0.20675(16) 0.20921(13) 0.17125(11) 0.0262(6) Uani 1 1 d . .
S4 S 0.21370(16) 0.39735(13) 0.26032(12) 0.0246(6) Uani 1 1 d . .
S5 S 0.43213(16) 0.26349(13) 0.21437(11) 0.0253(6) Uani 1 1 d . .
S6 S 0.41996(16) 0.45375(12) 0.28221(11) 0.0231(6) Uani 1 1 d . .
S7 S 0.33885(17) 0.88884(13) 0.21863(12) 0.0286(6) Uani 1 1 d . .
S8 S 0.21128(16) 0.70507(13) 0.17603(12) 0.0301(7) Uani 1 1 d . .
S9 S 0.34386(18) 0.71569(14) 0.34031(12) 0.0328(7) Uani 1 1 d . .
S10 S 0.44791(17) 0.91201(14) 0.38257(12) 0.0336(7) Uani 1 1 d . .
S11 S 0.26684(17) 0.95846(14) 0.33174(12) 0.0325(7) Uani 1 1 d . .
S12 S 0.15631(16) 0.78231(14) 0.31949(12) 0.0300(7) Uani 1 1 d . .
N1 N 0.5275(5) 0.2617(4) 0.3622(3) 0.024(2) Uani 1 1 d . .
N2 N 0.4770(5) 0.1467(4) 0.3224(3) 0.0209(19) Uani 1 1 d . .
N3 N 0.5162(5) 0.3616(4) 0.4477(3) 0.025(2) Uani 1 1 d . .
N4 N 0.4597(5) 0.3922(4) 0.5169(3) 0.028(2) Uani 1 1 d . .
N5 N 0.1581(5) 0.1757(4) 0.2603(3) 0.026(2) Uani 1 1 d . .
N6 N 0.1488(5) 0.0839(4) 0.1795(4) 0.030(2) Uani 1 1 d . .
N7 N 0.1091(5) 0.2856(4) 0.2622(4) 0.026(2) Uani 1 1 d . .
N8 N 0.0469(5) 0.3467(5) 0.2072(4) 0.031(2) Uani 1 1 d . .
N9 N 0.3115(5) 0.2571(4) 0.0983(3) 0.021(2) Uani 1 1 d . .
N10 N 0.3410(5) 0.1564(4) 0.0955(4) 0.034(2) Uani 1 1 d . .
N11 N 0.3946(5) 0.3858(4) 0.1523(3) 0.0179(18) Uani 1 1 d . .
N12 N 0.5109(5) 0.4673(4) 0.2144(3) 0.0212(19) Uani 1 1 d . .
N13 N 0.3932(5) 0.7725(4) 0.1692(4) 0.0233(19) Uani 1 1 d . .
N14 N 0.3514(5) 0.8294(4) 0.1042(4) 0.029(2) Uani 1 1 d . .
N15 N 0.3580(5) 0.6685(4) 0.2009(4) 0.025(2) Uani 1 1 d . .
N16 N 0.2511(5) 0.5801(4) 0.1692(4) 0.028(2) Uani 1 1 d . .
N17 N 0.3004(5) 0.7691(5) 0.4421(4) 0.034(2) Uani 1 1 d . .
N18 N 0.2548(5) 0.6543(4) 0.3932(4) 0.033(2) Uani 1 1 d . .
N19 N 0.4351(5) 0.8565(4) 0.4745(4) 0.029(2) Uani 1 1 d . .
N20 N 0.5596(5) 0.8771(4) 0.4756(4) 0.036(2) Uani 1 1 d . .
N21 N 0.0980(5) 0.8992(4) 0.2482(3) 0.0235(19) Uani 1 1 d . .
N22 N 0.1285(5) 0.9888(4) 0.3396(4) 0.028(2) Uani 1 1 d . .
N23 N 0.0507(5) 0.7697(4) 0.1951(3) 0.023(2) Uani 1 1 d . .
N24 N 0.0039(5) 0.6924(4) 0.2310(4) 0.026(2) Uani 1 1 d . .
C1 C 0.5907(6) 0.2306(5) 0.3604(4) 0.023(2) Uani 1 1 d . .
H1 H 0.6466 0.2555 0.3743 0.028 Uiso 1 1 calc R U
C2 C 0.5602(6) 0.1592(5) 0.3357(4) 0.029(3) Uani 1 1 d . .
H2 H 0.5899 0.1246 0.3288 0.034 Uiso 1 1 calc R U
C3 C 0.4575(6) 0.2098(5) 0.3380(4) 0.021(2) Uani 1 1 d . .
C4 C 0.5579(7) 0.3471(5) 0.5023(5) 0.033(3) Uani 1 1 d . .
H4 H 0.6033 0.3265 0.5088 0.039 Uiso 1 1 calc R U
C5 C 0.5239(7) 0.3669(6) 0.5460(5) 0.039(3) Uani 1 1 d . .
H5 H 0.5416 0.3637 0.5884 0.047 Uiso 1 1 calc R U
C6 C 0.4544(6) 0.3881(5) 0.4575(4) 0.023(2) Uani 1 1 d . .
C7 C 0.6186(6) 0.3911(5) 0.3971(5) 0.027(3) Uani 1 1 d . .
C8 C 0.6758(7) 0.4416(6) 0.4581(5) 0.045(3) Uani 1 1 d . .
H8 H 0.6643 0.4468 0.4956 0.054 Uiso 1 1 calc R U
C9 C 0.7490(9) 0.4845(7) 0.4664(6) 0.065(4) Uani 1 1 d . .
H9 H 0.7858 0.5184 0.5089 0.077 Uiso 1 1 calc R U
C10 C 0.7680(8) 0.4783(7) 0.4141(6) 0.058(4) Uani 1 1 d . .
H10 H 0.8174 0.5080 0.4194 0.070 Uiso 1 1 calc R U
C11 C 0.7133(8) 0.4272(7) 0.3524(6) 0.050(3) Uani 1 1 d . .
H11 H 0.7266 0.4210 0.3157 0.060 Uiso 1 1 calc R U
C12 C 0.6387(7) 0.3850(6) 0.3441(5) 0.037(3) Uani 1 1 d . .
H12 H 0.6015 0.3516 0.3015 0.044 Uiso 1 1 calc R U
C13 C 0.1714(6) 0.1555(5) 0.2057(4) 0.022(2) Uani 1 1 d . .
C14 C 0.1192(7) 0.0591(6) 0.2181(5) 0.035(3) Uani 1 1 d . .
H14 H 0.0985 0.0105 0.2107 0.042 Uiso 1 1 calc R U
C15 C 0.1248(6) 0.1151(5) 0.2676(5) 0.023(2) Uani 1 1 d . .
H15 H 0.1087 0.1137 0.3018 0.028 Uiso 1 1 calc R U
C16 C 0.0240(7) 0.2570(6) 0.2369(5) 0.038(3) Uani 1 1 d . .
H16 H -0.0027 0.2171 0.2422 0.045 Uiso 1 1 calc R U
C17 C -0.0138(6) 0.2955(6) 0.2037(5) 0.037(3) Uani 1 1 d . .
H17 H -0.0719 0.2886 0.1817 0.045 Uiso 1 1 calc R U
C18 C 0.1215(6) 0.3417(5) 0.2439(4) 0.027(3) Uani 1 1 d . .
C19 C 0.1761(6) 0.2663(5) 0.3737(4) 0.024(2) Uani 1 1 d . .
C20 C 0.1340(7) 0.3096(6) 0.4002(5) 0.041(3) Uani 1 1 d . .
H20 H 0.1019 0.3327 0.3745 0.049 Uiso 1 1 calc R U
C21 C 0.1363(8) 0.3209(6) 0.4633(5) 0.047(3) Uani 1 1 d . .
H21 H 0.1056 0.3500 0.4794 0.056 Uiso 1 1 calc R U
C22 C 0.1848(8) 0.2882(6) 0.5014(5) 0.051(4) Uani 1 1 d . .
H22 H 0.1896 0.2961 0.5448 0.061 Uiso 1 1 calc R U
C23 C 0.2256(8) 0.2445(6) 0.4758(5) 0.042(3) Uani 1 1 d . .
H23 H 0.2560 0.2200 0.5010 0.050 Uiso 1 1 calc R U
C24 C 0.2239(7) 0.2350(5) 0.4146(5) 0.032(3) Uani 1 1 d . .
H24 H 0.2559 0.2065 0.3997 0.039 Uiso 1 1 calc R U
C25 C 0.2600(7) 0.2051(5) 0.0360(5) 0.033(3) Uani 1 1 d . .
H25 H 0.2183 0.2124 0.0011 0.039 Uiso 1 1 calc R U
C26 C 0.2794(7) 0.1434(6) 0.0338(5) 0.038(3) Uani 1 1 d . .
H26 H 0.2557 0.0994 -0.0028 0.046 Uiso 1 1 calc R U
C27 C 0.3591(7) 0.2241(5) 0.1326(4) 0.030(3) Uani 1 1 d . .
C28 C 0.4377(6) 0.3887(5) 0.1151(4) 0.025(2) Uani 1 1 d . .
H28 H 0.4196 0.3593 0.0702 0.030 Uiso 1 1 calc R U
C29 C 0.5108(7) 0.4406(6) 0.1526(5) 0.034(3) Uani 1 1 d . .
H29 H 0.5524 0.4552 0.1393 0.040 Uiso 1 1 calc R U
C30 C 0.4406(6) 0.4354(5) 0.2143(4) 0.019(2) Uani 1 1 d . .
C31 C 0.2334(6) 0.3530(5) 0.0787(4) 0.023(2) Uani 1 1 d . .
C32 C 0.1522(7) 0.3270(5) 0.0698(4) 0.033(3) Uani 1 1 d . .
H32 H 0.1428 0.2970 0.0923 0.040 Uiso 1 1 calc R U
C33 C 0.0845(6) 0.3435(5) 0.0293(4) 0.031(3) Uani 1 1 d . .
H33 H 0.0299 0.3240 0.0234 0.037 Uiso 1 1 calc R U
C34 C 0.0983(7) 0.3885(5) -0.0022(4) 0.032(3) Uani 1 1 d . .
H34 H 0.0527 0.4008 -0.0293 0.038 Uiso 1 1 calc R U
C35 C 0.1765(7) 0.4158(6) 0.0051(5) 0.036(3) Uani 1 1 d . .
H35 H 0.1854 0.4469 -0.0166 0.043 Uiso 1 1 calc R U
C36 C 0.2428(6) 0.3974(5) 0.0450(4) 0.028(3) Uani 1 1 d . .
H36 H 0.2968 0.4159 0.0492 0.034 Uiso 1 1 calc R U
C37 C 0.4001(6) 0.7395(6) 0.1120(5) 0.035(3) Uani 1 1 d . .
H37 H 0.4193 0.6981 0.1027 0.043 Uiso 1 1 calc R U
C38 C 0.3754(7) 0.7747(5) 0.0712(5) 0.034(3) Uani 1 1 d . .
H38 H 0.3748 0.7642 0.0286 0.041 Uiso 1 1 calc R U
C39 C 0.3621(6) 0.8283(5) 0.1637(4) 0.026(2) Uani 1 1 d . .
C40 C 0.3851(7) 0.6060(6) 0.1983(5) 0.042(3) Uani 1 1 d . .
H40 H 0.4402 0.6020 0.2088 0.051 Uiso 1 1 calc R U
C41 C 0.3188(7) 0.5550(5) 0.1787(5) 0.040(3) Uani 1 1 d . .
H41 H 0.3182 0.5065 0.1720 0.048 Uiso 1 1 calc R U
C42 C 0.2772(6) 0.6501(5) 0.1829(4) 0.025(2) Uani 1 1 d . .
C43 C 0.2563(6) 0.7434(6) 0.4729(5) 0.032(3) Uani 1 1 d . .
H43 H 0.2480 0.7717 0.5092 0.038 Uiso 1 1 calc R U
C44 C 0.5702(7) 0.7836(6) 0.2512(5) 0.045(3) Uani 1 1 d . .
H44 H 0.5542 0.8008 0.2161 0.054 Uiso 1 1 calc R U
C45 C 0.6533(8) 0.7912(6) 0.2859(6) 0.057(4) Uani 1 1 d . .
H45 H 0.6940 0.8151 0.2765 0.068 Uiso 1 1 calc R U
C46 C 0.6758(8) 0.7629(6) 0.3352(6) 0.054(4) Uani 1 1 d . .
H46 H 0.7325 0.7655 0.3585 0.065 Uiso 1 1 calc R U
C47 C 0.6189(8) 0.7324(6) 0.3500(6) 0.054(4) Uani 1 1 d . .
H47 H 0.6351 0.7141 0.3843 0.065 Uiso 1 1 calc R U
C42A C 0.5102(6) 0.7526(5) 0.2647(4) 0.028(3) Uani 1 1 d . .
C44A C 0.2277(7) 0.6728(6) 0.4434(5) 0.047(3) Uani 1 1 d . .
H44A H 0.1955 0.6416 0.4542 0.057 Uiso 1 1 calc R U
C45A C 0.2973(7) 0.7135(5) 0.3923(5) 0.032(3) Uani 1 1 d . .
C46A C 0.4863(7) 0.8353(5) 0.5220(5) 0.032(2) Uani 1 1 d . U
H46A H 0.4707 0.8164 0.5499 0.038 Uiso 1 1 calc R U
C47A C 0.5625(7) 0.8460(6) 0.5222(5) 0.041(3) Uani 1 1 d . .
H47A H 0.6092 0.8346 0.5490 0.049 Uiso 1 1 calc R U
C48A C 0.5390(6) 0.7274(5) 0.3165(5) 0.037(3) Uani 1 1 d . .
H48A H 0.4996 0.7057 0.3283 0.044 Uiso 1 1 calc R U
C48 C 0.4781(7) 0.8812(5) 0.4474(5) 0.034(3) Uani 1 1 d . .
C49 C 0.3248(7) 0.9038(5) 0.5109(5) 0.031(3) Uani 1 1 d . .
C50 C 0.2450(8) 0.9156(6) 0.4967(6) 0.049(3) Uani 1 1 d . .
H50 H 0.2022 0.8912 0.4534 0.059 Uiso 1 1 calc R U
C51 C 0.2273(9) 0.9609(7) 0.5432(7) 0.069(4) Uani 1 1 d . .
H51 H 0.1732 0.9674 0.5328 0.083 Uiso 1 1 calc R U
C52 C 0.2921(10) 0.9979(7) 0.6075(6) 0.066(4) Uani 1 1 d . .
H52 H 0.2808 1.0289 0.6406 0.079 Uiso 1 1 calc R U
C53 C 0.3686(9) 0.9898(6) 0.6222(5) 0.052(4) Uani 1 1 d . .
H53 H 0.4120 1.0154 0.6650 0.062 Uiso 1 1 calc R U
C54 C 0.3832(8) 0.9437(5) 0.5742(5) 0.041(3) Uani 1 1 d . .
H54 H 0.4381 0.9389 0.5854 0.049 Uiso 1 1 calc R U
C55 C 0.0260(6) 0.9119(5) 0.2503(4) 0.029(3) Uani 1 1 d . .
H55 H -0.0282 0.8856 0.2175 0.034 Uiso 1 1 calc R U
C56 C 0.0434(7) 0.9669(5) 0.3057(5) 0.033(3) Uani 1 1 d . .
H56 H 0.0046 0.9869 0.3190 0.039 Uiso 1 1 calc R U
C57 C 0.1625(7) 0.9484(5) 0.3051(5) 0.031(3) Uani 1 1 d . .
C58 C 0.1744(7) 1.0462(5) 0.4030(5) 0.043(3) Uani 1 1 d . .
H58A H 0.1985 1.0265 0.4370 0.064 Uiso 1 1 calc R U
H58B H 0.1369 1.0732 0.4140 0.064 Uiso 1 1 calc R U
H58C H 0.2189 1.0779 0.4012 0.064 Uiso 1 1 calc R U
C59 C -0.0291(6) 0.7270(5) 0.1473(5) 0.033(3) Uani 1 1 d . .
H59 H -0.0586 0.7317 0.1064 0.039 Uiso 1 1 calc R U
C60 C -0.0564(7) 0.6787(5) 0.1689(5) 0.037(3) Uani 1 1 d . .
H60 H -0.1073 0.6423 0.1460 0.045 Uiso 1 1 calc R U
C61 C 0.0694(6) 0.7464(5) 0.2455(5) 0.025(2) Uani 1 1 d . .
C62 C 0.0010(7) 0.6518(6) 0.2741(5) 0.046(3) Uani 1 1 d . .
H62A H 0.0168 0.6077 0.2597 0.068 Uiso 1 1 calc R U
H62B H -0.0554 0.6402 0.2711 0.068 Uiso 1 1 calc R U
H62C H 0.0397 0.6808 0.3199 0.068 Uiso 1 1 calc R U
C63 C 0.0744(6) 0.8405(5) 0.1234(4) 0.026(2) Uani 1 1 d . U
C64 C 0.1140(7) 0.8172(6) 0.0840(5) 0.037(3) Uani 1 1 d . .
H64 H 0.1619 0.8016 0.1017 0.045 Uiso 1 1 calc R U
C65 C 0.0881(7) 0.8153(6) 0.0200(5) 0.039(3) Uani 1 1 d . .
H65 H 0.1178 0.7983 -0.0049 0.046 Uiso 1 1 calc R U
C66 C 0.0200(6) 0.8376(5) -0.0074(5) 0.032(3) Uani 1 1 d . .
H66 H 0.0020 0.8361 -0.0515 0.038 Uiso 1 1 calc R U
C67 C -0.0218(7) 0.8623(6) 0.0294(5) 0.040(3) Uani 1 1 d . .
H67 H -0.0689 0.8788 0.0113 0.048 Uiso 1 1 calc R U
C68 C 0.0048(6) 0.8631(5) 0.0933(4) 0.029(3) Uani 1 1 d . .
H68 H -0.0254 0.8798 0.1179 0.035 Uiso 1 1 calc R U
C69 C 0.3225(7) 0.8852(5) 0.0789(5) 0.036(3) Uani 1 1 d . .
H69A H 0.2920 0.9082 0.1025 0.053 Uiso 1 1 calc R U
H69B H 0.2860 0.8631 0.0316 0.053 Uiso 1 1 calc R U
H69C H 0.3705 0.9210 0.0860 0.053 Uiso 1 1 calc R U
C70 C 0.1683(7) 0.5403(6) 0.1481(5) 0.050(4) Uani 1 1 d . .
H70A H 0.1346 0.5365 0.1030 0.075 Uiso 1 1 calc R U
H70B H 0.1451 0.5644 0.1777 0.075 Uiso 1 1 calc R U
H70C H 0.1684 0.4925 0.1491 0.075 Uiso 1 1 calc R U
C71 C 0.3755(7) 0.1027(5) 0.1173(5) 0.047(3) Uani 1 1 d . .
H71A H 0.4305 0.1063 0.1174 0.070 Uiso 1 1 calc R U
H71B H 0.3389 0.0552 0.0873 0.070 Uiso 1 1 calc R U
H71C H 0.3803 0.1103 0.1621 0.070 Uiso 1 1 calc R U
C72 C 0.1551(8) 0.0387(5) 0.1206(5) 0.049(3) Uani 1 1 d . .
H72A H 0.1108 0.0388 0.0809 0.074 Uiso 1 1 calc R U
H72B H 0.1497 -0.0101 0.1199 0.074 Uiso 1 1 calc R U
H72C H 0.2091 0.0572 0.1217 0.074 Uiso 1 1 calc R U
C73 C 0.6256(6) 0.8980(6) 0.4595(5) 0.043(3) Uani 1 1 d . .
H73A H 0.6571 0.9473 0.4885 0.064 Uiso 1 1 calc R U
H73B H 0.6032 0.8946 0.4135 0.064 Uiso 1 1 calc R U
H73C H 0.6624 0.8666 0.4655 0.064 Uiso 1 1 calc R U
C74 C 0.2368(8) 0.5809(6) 0.3479(6) 0.052(3) Uani 1 1 d . .
H74A H 0.1900 0.5722 0.3060 0.078 Uiso 1 1 calc R U
H74B H 0.2227 0.5474 0.3675 0.078 Uiso 1 1 calc R U
H74C H 0.2858 0.5741 0.3400 0.078 Uiso 1 1 calc R U
C75 C 0.4063(7) 0.4161(5) 0.5455(5) 0.035(3) Uani 1 1 d . .
H75A H 0.4292 0.4671 0.5723 0.052 Uiso 1 1 calc R U
H75B H 0.4012 0.3897 0.5735 0.052 Uiso 1 1 calc R U
H75C H 0.3514 0.4080 0.5105 0.052 Uiso 1 1 calc R U
C97 C 0.4180(7) 0.0766(5) 0.2950(5) 0.042(3) Uani 1 1 d . .
H97A H 0.4019 0.0691 0.3289 0.063 Uiso 1 1 calc R U
H97B H 0.4440 0.0396 0.2804 0.063 Uiso 1 1 calc R U
H97C H 0.3687 0.0741 0.2573 0.063 Uiso 1 1 calc R U
C98 C 0.5784(6) 0.5244(6) 0.2694(5) 0.042(3) Uani 1 1 d . .
H98A H 0.5610 0.5685 0.2774 0.063 Uiso 1 1 calc R U
H98B H 0.6264 0.5311 0.2589 0.063 Uiso 1 1 calc R U
H98C H 0.5936 0.5121 0.3089 0.063 Uiso 1 1 calc R U
C99 C 0.0319(6) 0.4002(6) 0.1784(5) 0.044(3) Uani 1 1 d . .
H99A H 0.0420 0.4457 0.2131 0.067 Uiso 1 1 calc R U
H99B H -0.0257 0.3856 0.1454 0.067 Uiso 1 1 calc R U
H99C H 0.0693 0.4055 0.1573 0.067 Uiso 1 1 calc R U
C1A C 0.7025(6) 0.9912(6) 0.2039(4) 0.031(3) Uani 1 1 d . .
C2A C 0.6865(7) 1.0591(6) 0.2148(5) 0.041(3) Uani 1 1 d . .
H2A H 0.7294 1.0992 0.2251 0.049 Uiso 1 1 calc R U
C3A C 0.6110(8) 1.0686(7) 0.2111(5) 0.046(3) Uani 1 1 d . .
H3A H 0.6020 1.1145 0.2161 0.055 Uiso 1 1 calc R U
C4A C 0.5489(7) 1.0146(7) 0.2004(5) 0.042(3) Uani 1 1 d . .
H4A H 0.4970 1.0225 0.1978 0.050 Uiso 1 1 calc R U
C5A C 0.5618(7) 0.9487(7) 0.1934(5) 0.047(3) Uani 1 1 d . .
H5A H 0.5199 0.9107 0.1882 0.056 Uiso 1 1 calc R U
C6A C 0.6387(7) 0.9376(6) 0.1939(5) 0.039(3) Uani 1 1 d . .
H6A H 0.6462 0.8911 0.1870 0.047 Uiso 1 1 calc R U
C7A C 0.7333(8) 0.8468(6) 0.1196(5) 0.049(4) Uani 1 1 d . .
H7A H 0.7042 0.8664 0.0887 0.059 Uiso 1 1 calc R U
C8A C 0.7209(8) 0.7737(6) 0.0972(6) 0.056(4) Uani 1 1 d . .
H8A H 0.6850 0.7450 0.0526 0.067 Uiso 1 1 calc R U
C9A C 0.7610(8) 0.7437(7) 0.1400(6) 0.060(4) Uani 1 1 d . .
H9A H 0.7517 0.6934 0.1261 0.071 Uiso 1 1 calc R U
C10A C 0.8144(8) 0.7861(6) 0.2028(7) 0.053(4) Uani 1 1 d . .
H10A H 0.8440 0.7654 0.2325 0.064 Uiso 1 1 calc R U
C11A C 0.8262(7) 0.8599(6) 0.2242(5) 0.037(3) Uani 1 1 d . .
H11A H 0.8643 0.8882 0.2683 0.044 Uiso 1 1 calc R U
C12A C 0.7842(6) 0.8938(5) 0.1829(5) 0.032(3) Uani 1 1 d . .
C13A C 0.8049(7) 1.0030(5) 0.1459(5) 0.030(3) Uani 1 1 d . .
C14A C 0.7491(7) 1.0262(5) 0.1006(5) 0.035(3) Uani 1 1 d . .
H14A H 0.6969 1.0277 0.1016 0.042 Uiso 1 1 calc R U
C15A C 0.7679(8) 1.0467(5) 0.0549(5) 0.038(3) Uani 1 1 d . .
H15A H 0.7290 1.0633 0.0263 0.046 Uiso 1 1 calc R U
C16A C 0.8403(8) 1.0438(5) 0.0499(5) 0.038(3) Uani 1 1 d . .
H16A H 0.8520 1.0579 0.0181 0.046 Uiso 1 1 calc R U
C17A C 0.8964(7) 1.0204(6) 0.0912(5) 0.039(3) Uani 1 1 d . .
H17A H 0.9472 1.0175 0.0880 0.047 Uiso 1 1 calc R U
C18A C 0.8786(7) 1.0013(5) 0.1373(5) 0.036(3) Uani 1 1 d . .
H18A H 0.9190 0.9856 0.1657 0.044 Uiso 1 1 calc R U
C19A C 0.8624(6) 1.0293(6) 0.2760(5) 0.031(3) Uani 1 1 d . .
C20A C 0.9219(7) 1.0902(5) 0.2890(6) 0.041(3) Uani 1 1 d . .
H20A H 0.9201 1.1041 0.2531 0.050 Uiso 1 1 calc R U
C21A C 0.9843(7) 1.1322(6) 0.3527(5) 0.051(4) Uani 1 1 d . .
H21A H 1.0239 1.1725 0.3588 0.061 Uiso 1 1 calc R U
C22A C 0.9874(8) 1.1145(8) 0.4050(5) 0.060(4) Uani 1 1 d . .
H22A H 1.0290 1.1422 0.4481 0.071 Uiso 1 1 calc R U
C23A C 0.9291(8) 1.0557(7) 0.3943(5) 0.058(4) Uani 1 1 d . .
H23A H 0.9311 1.0422 0.4304 0.070 Uiso 1 1 calc R U
C24A C 0.8677(7) 1.0160(6) 0.3317(5) 0.050(3) Uani 1 1 d . .
H24A H 0.8268 0.9775 0.3269 0.060 Uiso 1 1 calc R U
C1B C 0.1938(6) 0.5630(5) 0.9156(5) 0.022(2) Uani 1 1 d . .
C2B C 0.1228(6) 0.5097(5) 0.8755(5) 0.032(3) Uani 1 1 d . .
H2B H 0.1188 0.4796 0.8343 0.038 Uiso 1 1 calc R U
C3B C 0.0559(6) 0.4961(5) 0.8908(5) 0.030(3) Uani 1 1 d . .
H3B H 0.0081 0.4577 0.8612 0.036 Uiso 1 1 calc R U
C4B C 0.0608(7) 0.5401(5) 0.9503(5) 0.031(3) Uani 1 1 d . .
H4B H 0.0162 0.5324 0.9625 0.037 Uiso 1 1 calc R U
C5B C 0.1318(7) 0.5959(6) 0.9922(5) 0.039(3) Uani 1 1 d . .
H5B H 0.1360 0.6271 1.0330 0.047 Uiso 1 1 calc R U
C6B C 0.1954(7) 0.6053(6) 0.9739(5) 0.034(3) Uani 1 1 d . .
H6B H 0.2436 0.6434 1.0034 0.041 Uiso 1 1 calc R U
C7B C 0.3579(7) 0.5915(5) 0.9594(5) 0.029(3) Uani 1 1 d . .
C8B C 0.3624(7) 0.5498(6) 0.9983(5) 0.041(3) Uani 1 1 d . .
H8B H 0.3132 0.5157 0.9878 0.049 Uiso 1 1 calc R U
C9B C 0.4333(8) 0.5552(6) 1.0502(5) 0.049(4) Uani 1 1 d . .
H9B H 0.4323 0.5256 1.0749 0.059 Uiso 1 1 calc R U
C10B C 0.5072(8) 0.6044(7) 1.0670(5) 0.052(4) Uani 1 1 d . .
H10B H 0.5568 0.6084 1.1028 0.062 Uiso 1 1 calc R U
C11B C 0.5069(7) 0.6471(7) 1.0309(5) 0.046(3) Uani 1 1 d . .
H11B H 0.5561 0.6813 1.0417 0.056 Uiso 1 1 calc R U
C12B C 0.4322(7) 0.6393(6) 0.9773(5) 0.037(3) Uani 1 1 d . .
H12B H 0.4331 0.6685 0.9523 0.045 Uiso 1 1 calc R U
C13B C 0.2740(6) 0.6504(5) 0.8750(5) 0.029(3) Uani 1 1 d . .
C14B C 0.2355(6) 0.7023(5) 0.8937(4) 0.033(3) Uani 1 1 d . .
H14B H 0.2027 0.6954 0.9166 0.039 Uiso 1 1 calc R U
C15B C 0.2438(8) 0.7655(6) 0.8794(5) 0.051(4) Uani 1 1 d . .
H15B H 0.2161 0.7996 0.8924 0.061 Uiso 1 1 calc R U
C16B C 0.2899(8) 0.7775(6) 0.8480(6) 0.047(3) Uani 1 1 d . .
H16B H 0.2959 0.8201 0.8391 0.056 Uiso 1 1 calc R U
C17B C 0.3281(7) 0.7274(7) 0.8290(6) 0.051(4) Uani 1 1 d . .
H17B H 0.3607 0.7352 0.8062 0.062 Uiso 1 1 calc R U
C18B C 0.3207(7) 0.6652(6) 0.8421(5) 0.036(3) Uani 1 1 d . .
H18B H 0.3486 0.6316 0.8281 0.043 Uiso 1 1 calc R U
C19B C 0.2600(6) 0.5093(5) 0.8316(4) 0.024(2) Uani 1 1 d . .
C20B C 0.2905(6) 0.4507(5) 0.8379(5) 0.029(3) Uani 1 1 d . .
H20B H 0.3238 0.4533 0.8811 0.035 Uiso 1 1 calc R U
C21B C 0.2751(7) 0.3896(6) 0.7857(5) 0.035(3) Uani 1 1 d . .
H21B H 0.2981 0.3520 0.7938 0.042 Uiso 1 1 calc R U
C22B C 0.2267(7) 0.3823(6) 0.7217(5) 0.040(3) Uani 1 1 d . .
H22B H 0.2156 0.3404 0.6852 0.048 Uiso 1 1 calc R U
C23B C 0.1940(7) 0.4408(6) 0.7129(6) 0.048(3) Uani 1 1 d . .
H23B H 0.1592 0.4376 0.6698 0.057 Uiso 1 1 calc R U
C24B C 0.2129(7) 0.5025(6) 0.7671(5) 0.035(3) Uani 1 1 d . .
H24B H 0.1927 0.5414 0.7596 0.041 Uiso 1 1 calc R U
B1 B 0.5334(7) 0.3447(6) 0.3866(5) 0.026(3) Uani 1 1 d . .
H1BB H 0.487(6) 0.354(5) 0.348(4) 0.04(3) Uiso 1 1 d . .
B2 B 0.1757(7) 0.2561(6) 0.3037(5) 0.023(3) Uani 1 1 d . .
H2BB H 0.244(4) 0.294(4) 0.311(3) 0.001(19) Uiso 1 1 d . .
B3 B 0.3092(7) 0.3351(6) 0.1274(5) 0.022(3) Uani 1 1 d . .
H3BB H 0.294(4) 0.334(4) 0.169(3) 0.007(19) Uiso 1 1 d . .
B4 B 0.4129(7) 0.7437(6) 0.2258(5) 0.023(3) Uani 1 1 d . .
H4BB H 0.407(5) 0.787(4) 0.270(3) 0.01(2) Uiso 1 1 d . .
B5 B 0.3426(8) 0.8501(6) 0.4579(6) 0.030(3) Uani 1 1 d . .
H5BB H 0.326(6) 0.869(5) 0.411(5) 0.07(3) Uiso 1 1 d . .
B6 B 0.1031(8) 0.8359(6) 0.1952(6) 0.029(3) Uani 1 1 d . .
H6BB H 0.175(5) 0.830(4) 0.215(3) 0.01(2) Uiso 1 1 d . .
B1A B 0.7896(7) 0.9790(6) 0.2026(6) 0.028(3) Uani 1 1 d . .
B1B B 0.2716(7) 0.5782(6) 0.8947(5) 0.026(3) Uani 1 1 d . .
O1 O 0.1029(6) 0.2077(6) 0.5819(4) 0.079(3) Uani 1 1 d . .
C4S C 0.0376(10) 0.2448(9) 0.5744(9) 0.110(7) Uani 1 1 d . .
H4S1 H 0.0270 0.2600 0.5362 0.132 Uiso 1 1 calc R U
H4S2 H 0.0544 0.2876 0.6146 0.132 Uiso 1 1 calc R U
C3S C -0.0375(10) 0.1946(10) 0.5638(8) 0.113(7) Uani 1 1 d . .
H3S1 H -0.0716 0.1663 0.5163 0.136 Uiso 1 1 calc R U
H3S2 H -0.0716 0.2197 0.5827 0.136 Uiso 1 1 calc R U
C2S C 0.0004(10) 0.1473(13) 0.6016(8) 0.145(10) Uani 1 1 d . .
H2S1 H 0.0135 0.1691 0.6490 0.174 Uiso 1 1 calc R U
H2S2 H -0.0381 0.0992 0.5831 0.174 Uiso 1 1 calc R U
C1S C 0.0794(12) 0.1435(11) 0.5915(10) 0.140(9) Uani 1 1 d . .
H1S1 H 0.1234 0.1410 0.6307 0.168 Uiso 1 1 calc R U
H1S2 H 0.0685 0.1013 0.5524 0.168 Uiso 1 1 calc R U
C5S C 0.4886(11) 0.1589(11) 0.0120(8) 0.132(8) Uani 1 1 d . .
H5S1 H 0.4285 0.1528 -0.0055 0.197 Uiso 1 1 calc R U
H5S2 H 0.5124 0.1876 -0.0075 0.197 Uiso 1 1 calc R U
H5S3 H 0.5136 0.1832 0.0601 0.197 Uiso 1 1 calc R U
C7S C 0.4923(12) 0.0372(12) 0.0054(10) 0.150(11) Uani 1 1 d . .
H7S1 H 0.4310 0.0236 -0.0125 0.180 Uiso 1 1 calc R U
H7S2 H 0.5108 0.0552 0.0539 0.180 Uiso 1 1 calc R U
C6S C 0.504(3) 0.0965(14) -0.003(2) 0.38(4) Uani 1 1 d . .
H6S1 H 0.4812 0.0803 -0.0516 0.450 Uiso 1 1 calc R U
H6S2 H 0.5647 0.1102 0.0124 0.450 Uiso 1 1 calc R U
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
S5 U1 S1 132.01(7) . .
S5 U1 S6 85.61(8) . .
S1 U1 S6 76.31(7) . .
S5 U1 S4 141.97(7) . .
S1 U1 S4 76.86(7) . .
S6 U1 S4 77.84(7) . .
S5 U1 S2 82.24(8) . .
S1 U1 S2 85.18(7) . .
S6 U1 S2 141.54(7) . .
S4 U1 S2 130.46(8) . .
S5 U1 S3 82.69(8) . .
S1 U1 S3 140.99(8) . .
S6 U1 S3 131.68(7) . .
S4 U1 S3 83.30(7) . .
S2 U1 S3 82.67(7) . .
S5 U1 H1BB 65(2) . .
S1 U1 H1BB 67(2) . .
S6 U1 H1BB 69(2) . .
S4 U1 H1BB 136(2) . .
S2 U1 H1BB 72(2) . .
S3 U1 H1BB 141(2) . .
S5 U1 H2BB 140.9(17) . .
S1 U1 H2BB 69.3(16) . .
S6 U1 H2BB 133.4(17) . .
S4 U1 H2BB 64.7(17) . .
S2 U1 H2BB 65.8(17) . .
S3 U1 H2BB 71.9(16) . .
H1BB U1 H2BB 121(3) . .
S5 U1 H3BB 70.5(17) . .
S1 U1 H3BB 135.7(16) . .
S6 U1 H3BB 67.4(16) . .
S4 U1 H3BB 71.5(17) . .
S2 U1 H3BB 139.1(16) . .
S3 U1 H3BB 64.5(16) . .
H1BB U1 H3BB 119(3) . .
H2BB U1 H3BB 120(2) . .
S10 U2 S12 128.32(8) . .
S10 U2 S8 141.81(9) . .
S12 U2 S8 86.04(8) . .
S10 U2 S7 76.92(8) . .
S12 U2 S7 141.43(7) . .
S8 U2 S7 84.68(8) . .
S10 U2 S11 75.12(8) . .
S12 U2 S11 84.21(8) . .
S8 U2 S11 131.51(7) . .
S7 U2 S11 74.49(8) . .
S10 U2 S9 86.90(8) . .
S12 U2 S9 83.13(8) . .
S8 U2 S9 80.79(7) . .
S7 U2 S9 131.73(8) . .
S11 U2 S9 144.14(8) . .
S10 U2 H4BB 65.4(17) . .
S12 U2 H4BB 146.3(17) . .
S8 U2 H4BB 76.6(16) . .
S7 U2 H4BB 66.0(16) . .
S11 U2 H4BB 128.8(17) . .
S9 U2 H4BB 65.9(16) . .
S10 U2 H5BB 60(3) . .
S12 U2 H5BB 68(3) . .
S8 U2 H5BB 146(2) . .
S7 U2 H5BB 129(2) . .
S11 U2 H5BB 70(2) . .
S9 U2 H5BB 75(2) . .
H4BB U2 H5BB 113(3) . .
S10 U2 H6BB 136.9(18) . .
S12 U2 H6BB 71(2) . .
S8 U2 H6BB 63.1(18) . .
S7 U2 H6BB 71.4(19) . .
S11 U2 H6BB 68.8(18) . .
S9 U2 H6BB 136.2(18) . .
H4BB U2 H6BB 123(2) . .
H5BB U2 H6BB 123(3) . .
C6 S1 U1 106.7(3) . .
C3 S2 U1 104.3(3) . .
C13 S3 U1 106.7(3) . .
C18 S4 U1 109.5(3) . .
C27 S5 U1 101.4(4) . .
C30 S6 U1 106.6(3) . .
C39 S7 U2 108.9(3) . .
C42 S8 U2 104.0(3) . .
C45A S9 U2 103.0(3) . .
C48 S10 U2 104.9(4) . .
C57 S11 U2 107.7(3) . .
C61 S12 U2 108.0(4) . .
C3 N1 C1 108.4(8) . .
C3 N1 B1 124.5(8) . .
C1 N1 B1 127.1(9) . .
C3 N2 C2 109.5(8) . .
C3 N2 C97 124.7(8) . .
C2 N2 C97 125.7(8) . .
C6 N3 C4 106.4(8) . .
C6 N3 B1 128.3(8) . .
C4 N3 B1 125.1(9) . .
C6 N4 C5 109.1(9) . .
C6 N4 C75 126.7(8) . .
C5 N4 C75 124.1(8) . .
C13 N5 C15 108.0(8) . .
C13 N5 B2 122.7(8) . .
C15 N5 B2 129.2(8) . .
C13 N6 C14 108.1(8) . .
C13 N6 C72 127.0(9) . .
C14 N6 C72 124.9(9) . .
C18 N7 C16 107.5(8) . .
C18 N7 B2 127.8(9) . .
C16 N7 B2 124.6(8) . .
C18 N8 C17 109.8(8) . .
C18 N8 C99 125.6(9) . .
C17 N8 C99 124.5(8) . .
C27 N9 C25 106.4(8) . .
C27 N9 B3 124.5(7) . .
C25 N9 B3 128.7(7) . .
C27 N10 C26 109.1(8) . .
C27 N10 C71 125.5(8) . .
C26 N10 C71 125.2(8) . .
C30 N11 C28 108.3(8) . .
C30 N11 B3 126.8(8) . .
C28 N11 B3 124.9(8) . .
C30 N12 C29 111.1(8) . .
C30 N12 C98 126.6(8) . .
C29 N12 C98 122.2(9) . .
C39 N13 C37 108.1(8) . .
C39 N13 B4 128.8(9) . .
C37 N13 B4 123.0(8) . .
C39 N14 C38 110.7(8) . .
C39 N14 C69 124.7(9) . .
C38 N14 C69 124.5(8) . .
C42 N15 C40 106.9(9) . .
C42 N15 B4 126.5(8) . .
C40 N15 B4 126.4(9) . .
C42 N16 C41 106.4(9) . .
C42 N16 C70 126.8(9) . .
C41 N16 C70 126.9(9) . .
C45A N17 C43 108.2(9) . .
C45A N17 B5 124.2(10) . .
C43 N17 B5 127.5(9) . .
C45A N18 C44A 109.8(9) . .
C45A N18 C74 126.1(10) . .
C44A N18 C74 124.1(10) . .
C48 N19 C46A 108.4(9) . .
C48 N19 B5 127.5(9) . .
C46A N19 B5 124.1(9) . .
C48 N20 C47A 105.7(10) . .
C48 N20 C73 127.6(9) . .
C47A N20 C73 126.7(9) . .
C55 N21 C57 107.0(8) . .
C55 N21 B6 124.8(8) . .
C57 N21 B6 127.9(9) . .
C57 N22 C56 109.7(8) . .
C57 N22 C58 125.1(9) . .
C56 N22 C58 125.1(9) . .
C61 N23 C59 106.6(8) . .
C61 N23 B6 125.0(8) . .
C59 N23 B6 128.0(8) . .
C61 N24 C60 109.5(8) . .
C61 N24 C62 124.7(8) . .
C60 N24 C62 125.7(8) . .
C2 C1 N1 108.9(9) . .
C2 C1 H1 125.5 . .
N1 C1 H1 125.6 . .
C1 C2 N2 105.9(9) . .
C1 C2 H2 127.0 . .
N2 C2 H2 127.0 . .
N1 C3 N2 107.3(8) . .
N1 C3 S2 127.4(8) . .
N2 C3 S2 125.1(8) . .
C5 C4 N3 109.1(9) . .
C5 C4 H4 125.5 . .
N3 C4 H4 125.5 . .
N4 C5 C4 106.4(9) . .
N4 C5 H5 126.8 . .
C4 C5 H5 126.8 . .
N4 C6 N3 109.0(8) . .
N4 C6 S1 123.0(8) . .
N3 C6 S1 128.0(7) . .
C12 C7 C8 116.4(11) . .
C12 C7 B1 120.5(9) . .
C8 C7 B1 123.1(10) . .
C9 C8 C7 122.7(12) . .
C9 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
C10 C9 C8 120.5(12) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 118.5(13) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C10 C11 C12 120.7(12) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C7 C12 C11 121.2(10) . .
C7 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
N5 C13 N6 108.2(8) . .
N5 C13 S3 127.5(7) . .
N6 C13 S3 124.3(7) . .
C15 C14 N6 107.9(9) . .
C15 C14 H14 126.1 . .
N6 C14 H14 126.0 . .
C14 C15 N5 107.8(9) . .
C14 C15 H15 126.1 . .
N5 C15 H15 126.1 . .
C17 C16 N7 108.0(10) . .
C17 C16 H16 126.0 . .
N7 C16 H16 126.0 . .
C16 C17 N8 107.1(9) . .
C16 C17 H17 126.5 . .
N8 C17 H17 126.5 . .
N8 C18 N7 107.5(9) . .
N8 C18 S4 123.7(7) . .
N7 C18 S4 128.7(7) . .
C20 C19 C24 115.6(9) . .
C20 C19 B2 123.1(9) . .
C24 C19 B2 121.2(9) . .
C19 C20 C21 123.5(10) . .
C19 C20 H20 118.3 . .
C21 C20 H20 118.2 . .
C22 C21 C20 118.0(12) . .
C22 C21 H21 121.0 . .
C20 C21 H21 121.0 . .
C23 C22 C21 119.5(10) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C22 C23 C24 121.8(10) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C23 C24 C19 121.6(10) . .
C23 C24 H24 119.2 . .
C19 C24 H24 119.2 . .
C26 C25 N9 108.5(8) . .
C26 C25 H25 125.8 . .
N9 C25 H25 125.8 . .
C25 C26 N10 106.3(9) . .
C25 C26 H26 126.8 . .
N10 C26 H26 126.8 . .
N10 C27 N9 109.7(8) . .
N10 C27 S5 124.7(7) . .
N9 C27 S5 125.6(7) . .
C29 C28 N11 109.3(8) . .
C29 C28 H28 125.3 . .
N11 C28 H28 125.3 . .
C28 C29 N12 104.5(9) . .
C28 C29 H29 127.7 . .
N12 C29 H29 127.7 . .
N12 C30 N11 106.7(8) . .
N12 C30 S6 124.0(7) . .
N11 C30 S6 129.3(7) . .
C36 C31 C32 115.6(9) . .
C36 C31 B3 123.4(9) . .
C32 C31 B3 120.9(9) . .
C33 C32 C31 122.6(10) . .
C33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C34 C33 C32 118.8(10) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 121.0(9) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 119.0(10) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C31 C36 C35 122.9(10) . .
C31 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
C38 C37 N13 109.5(10) . .
C38 C37 H37 125.3 . .
N13 C37 H37 125.3 . .
C37 C38 N14 105.1(9) . .
C37 C38 H38 127.4 . .
N14 C38 H38 127.4 . .
N14 C39 N13 106.5(8) . .
N14 C39 S7 123.6(7) . .
N13 C39 S7 129.8(7) . .
C41 C40 N15 105.9(10) . .
C41 C40 H40 127.1 . .
N15 C40 H40 127.0 . .
C40 C41 N16 111.0(9) . .
C40 C41 H41 124.5 . .
N16 C41 H41 124.5 . .
N15 C42 N16 109.9(9) . .
N15 C42 S8 127.0(8) . .
N16 C42 S8 123.2(8) . .
C44A C43 N17 109.2(10) . .
C44A C43 H43 125.4 . .
N17 C43 H43 125.4 . .
C42A C44 C45 123.1(11) . .
C42A C44 H44 118.4 . .
C45 C44 H44 118.4 . .
C44 C45 C46 118.0(13) . .
C44 C45 H45 121.0 . .
C46 C45 H45 121.0 . .
C47 C46 C45 120.6(11) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C46 C47 C48A 119.9(12) . .
C46 C47 H47 120.0 . .
C48A C47 H47 120.0 . .
C44 C42A C48A 114.9(10) . .
C44 C42A B4 124.4(9) . .
C48A C42A B4 120.8(10) . .
C43 C44A N18 105.7(11) . .
C43 C44A H44A 127.2 . .
N18 C44A H44A 127.2 . .
N17 C45A N18 107.1(10) . .
N17 C45A S9 127.0(8) . .
N18 C45A S9 125.7(8) . .
C47A C46A N19 108.8(10) . .
C47A C46A H46A 125.6 . .
N19 C46A H46A 125.6 . .
C46A C47A N20 107.0(9) . .
C46A C47A H47A 126.5 . .
N20 C47A H47A 126.5 . .
C47 C48A C42A 123.4(12) . .
C47 C48A H48A 118.3 . .
C42A C48A H48A 118.3 . .
N19 C48 N20 110.0(9) . .
N19 C48 S10 130.4(8) . .
N20 C48 S10 119.5(9) . .
C54 C49 C50 114.5(11) . .
C54 C49 B5 124.1(10) . .
C50 C49 B5 121.4(9) . .
C51 C50 C49 122.3(12) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C50 C51 C52 118.3(13) . .
C50 C51 H51 120.8 . .
C52 C51 H51 120.8 . .
C53 C52 C51 121.0(12) . .
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C52 C53 C54 118.6(12) . .
C52 C53 H53 120.7 . .
C54 C53 H53 120.7 . .
C53 C54 C49 125.2(12) . .
C53 C54 H54 117.4 . .
C49 C54 H54 117.4 . .
C56 C55 N21 109.7(9) . .
C56 C55 H55 125.2 . .
N21 C55 H55 125.1 . .
C55 C56 N22 106.4(9) . .
C55 C56 H56 126.8 . .
N22 C56 H56 126.8 . .
N22 C57 N21 107.2(9) . .
N22 C57 S11 123.5(8) . .
N21 C57 S11 129.3(8) . .
N22 C58 H58A 109.5 . .
N22 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N22 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 N23 109.1(8) . .
C60 C59 H59 125.4 . .
N23 C59 H59 125.4 . .
C59 C60 N24 106.4(9) . .
C59 C60 H60 126.8 . .
N24 C60 H60 126.8 . .
N23 C61 N24 108.3(8) . .
N23 C61 S12 126.9(8) . .
N24 C61 S12 124.5(8) . .
N24 C62 H62A 109.5 . .
N24 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N24 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 C63 C68 114.1(8) . .
C64 C63 B6 121.5(9) . .
C68 C63 B6 124.3(10) . .
C63 C64 C65 123.7(10) . .
C63 C64 H64 118.1 . .
C65 C64 H64 118.1 . .
C66 C65 C64 120.3(11) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.9 . .
C65 C66 C67 119.1(9) . .
C65 C66 H66 120.5 . .
C67 C66 H66 120.5 . .
C66 C67 C68 119.6(10) . .
C66 C67 H67 120.2 . .
C68 C67 H67 120.2 . .
C67 C68 C63 123.2(10) . .
C67 C68 H68 118.4 . .
C63 C68 H68 118.4 . .
N14 C69 H69A 109.5 . .
N14 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N14 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N16 C70 H70A 109.5 . .
N16 C70 H70B 109.4 . .
H70A C70 H70B 109.5 . .
N16 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N10 C71 H71A 109.5 . .
N10 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N10 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N6 C72 H72A 109.5 . .
N6 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N6 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
N20 C73 H73A 109.5 . .
N20 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N20 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N18 C74 H74A 109.5 . .
N18 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N18 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N4 C75 H75A 109.5 . .
N4 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N4 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N2 C97 H97A 109.5 . .
N2 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
N2 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
N12 C98 H98A 109.5 . .
N12 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N12 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N8 C99 H99A 109.5 . .
N8 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N8 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C6A C1A C2A 114.7(11) . .
C6A C1A B1A 123.4(10) . .
C2A C1A B1A 121.8(10) . .
C3A C2A C1A 122.0(12) . .
C3A C2A H2A 119.0 . .
C1A C2A H2A 119.0 . .
C4A C3A C2A 121.9(12) . .
C4A C3A H3A 119.0 . .
C2A C3A H3A 119.1 . .
C3A C4A C5A 119.2(12) . .
C3A C4A H4A 120.4 . .
C5A C4A H4A 120.4 . .
C4A C5A C6A 119.1(12) . .
C4A C5A H5A 120.4 . .
C6A C5A H5A 120.4 . .
C1A C6A C5A 122.9(11) . .
C1A C6A H6A 118.6 . .
C5A C6A H6A 118.6 . .
C12A C7A C8A 125.7(11) . .
C12A C7A H7A 117.2 . .
C8A C7A H7A 117.2 . .
C9A C8A C7A 119.0(11) . .
C9A C8A H8A 120.5 . .
C7A C8A H8A 120.5 . .
C10A C9A C8A 119.4(12) . .
C10A C9A H9A 120.3 . .
C8A C9A H9A 120.3 . .
C9A C10A C11A 120.5(11) . .
C9A C10A H10A 119.7 . .
C11A C10A H10A 119.7 . .
C10A C11A C12A 122.7(10) . .
C10A C11A H11A 118.7 . .
C12A C11A H11A 118.7 . .
C7A C12A C11A 112.7(10) . .
C7A C12A B1A 119.9(9) . .
C11A C12A B1A 127.5(9) . .
C18A C13A C14A 112.7(10) . .
C18A C13A B1A 121.3(9) . .
C14A C13A B1A 126.1(10) . .
C15A C14A C13A 122.2(11) . .
C15A C14A H14A 118.9 . .
C13A C14A H14A 118.9 . .
C16A C15A C14A 121.6(10) . .
C16A C15A H15A 119.2 . .
C14A C15A H15A 119.2 . .
C15A C16A C17A 119.3(11) . .
C15A C16A H16A 120.4 . .
C17A C16A H16A 120.3 . .
C16A C17A C18A 119.3(12) . .
C16A C17A H17A 120.4 . .
C18A C17A H17A 120.4 . .
C17A C18A C13A 125.0(11) . .
C17A C18A H18A 117.5 . .
C13A C18A H18A 117.5 . .
C24A C19A C20A 113.8(10) . .
C24A C19A B1A 121.6(10) . .
C20A C19A B1A 124.5(10) . .
C19A C20A C21A 123.3(11) . .
C19A C20A H20A 118.3 . .
C21A C20A H20A 118.4 . .
C22A C21A C20A 119.7(12) . .
C22A C21A H21A 120.2 . .
C20A C21A H21A 120.2 . .
C21A C22A C23A 118.7(11) . .
C21A C22A H22A 120.7 . .
C23A C22A H22A 120.7 . .
C22A C23A C24A 120.8(12) . .
C22A C23A H23A 119.6 . .
C24A C23A H23A 119.6 . .
C19A C24A C23A 123.7(12) . .
C19A C24A H24A 118.1 . .
C23A C24A H24A 118.1 . .
C2B C1B C6B 115.0(10) . .
C2B C1B B1B 122.9(9) . .
C6B C1B B1B 122.0(9) . .
C1B C2B C3B 124.6(10) . .
C1B C2B H2B 117.7 . .
C3B C2B H2B 117.7 . .
C4B C3B C2B 118.0(10) . .
C4B C3B H3B 121.0 . .
C2B C3B H3B 121.0 . .
C3B C4B C5B 119.1(11) . .
C3B C4B H4B 120.4 . .
C5B C4B H4B 120.4 . .
C6B C5B C4B 119.3(10) . .
C6B C5B H5B 120.3 . .
C4B C5B H5B 120.3 . .
C5B C6B C1B 123.9(11) . .
C5B C6B H6B 118.1 . .
C1B C6B H6B 118.1 . .
C12B C7B C8B 114.4(10) . .
C12B C7B B1B 124.3(9) . .
C8B C7B B1B 121.0(9) . .
C9B C8B C7B 124.0(12) . .
C9B C8B H8B 118.0 . .
C7B C8B H8B 118.0 . .
C8B C9B C10B 119.8(11) . .
C8B C9B H9B 120.1 . .
C10B C9B H9B 120.1 . .
C11B C10B C9B 119.1(10) . .
C11B C10B H10B 120.5 . .
C9B C10B H10B 120.5 . .
C10B C11B C12B 119.1(12) . .
C10B C11B H11B 120.5 . .
C12B C11B H11B 120.5 . .
C7B C12B C11B 123.6(11) . .
C7B C12B H12B 118.2 . .
C11B C12B H12B 118.2 . .
C18B C13B C14B 115.1(10) . .
C18B C13B B1B 121.0(10) . .
C14B C13B B1B 123.8(10) . .
C13B C14B C15B 121.7(11) . .
C13B C14B H14B 119.2 . .
C15B C14B H14B 119.2 . .
C16B C15B C14B 121.1(12) . .
C16B C15B H15B 119.4 . .
C14B C15B H15B 119.4 . .
C15B C16B C17B 118.4(11) . .
C15B C16B H16B 120.8 . .
C17B C16B H16B 120.8 . .
C16B C17B C18B 121.8(13) . .
C16B C17B H17B 119.1 . .
C18B C17B H17B 119.1 . .
C13B C18B C17B 122.0(11) . .
C13B C18B H18B 119.0 . .
C17B C18B H18B 119.0 . .
C24B C19B C20B 114.8(9) . .
C24B C19B B1B 121.6(9) . .
C20B C19B B1B 123.3(8) . .
C21B C20B C19B 124.3(9) . .
C21B C20B H20B 117.9 . .
C19B C20B H20B 117.9 . .
C20B C21B C22B 120.7(10) . .
C20B C21B H21B 119.6 . .
C22B C21B H21B 119.6 . .
C21B C22B C23B 116.9(10) . .
C21B C22B H22B 121.5 . .
C23B C22B H22B 121.5 . .
C24B C23B C22B 120.4(10) . .
C24B C23B H23B 119.8 . .
C22B C23B H23B 119.8 . .
C19B C24B C23B 122.8(10) . .
C19B C24B H24B 118.6 . .
C23B C24B H24B 118.6 . .
N3 B1 C7 114.8(8) . .
N3 B1 N1 106.2(8) . .
C7 B1 N1 111.9(9) . .
N3 B1 H1BB 110(5) . .
C7 B1 H1BB 106(5) . .
N1 B1 H1BB 108(5) . .
N7 B2 N5 106.4(7) . .
N7 B2 C19 112.8(9) . .
N5 B2 C19 112.6(8) . .
N7 B2 H2BB 103(3) . .
N5 B2 H2BB 112(3) . .
C19 B2 H2BB 109(3) . .
N11 B3 N9 110.1(8) . .
N11 B3 C31 115.8(8) . .
N9 B3 C31 112.0(8) . .
N11 B3 H3BB 111(4) . .
N9 B3 H3BB 101(4) . .
C31 B3 H3BB 106(4) . .
N15 B4 N13 110.2(7) . .
N15 B4 C42A 114.6(8) . .
N13 B4 C42A 113.1(9) . .
N15 B4 H4BB 116(4) . .
N13 B4 H4BB 107(3) . .
C42A B4 H4BB 96(4) . .
N19 B5 C49 115.1(9) . .
N19 B5 N17 106.8(8) . .
C49 B5 N17 112.9(10) . .
N19 B5 H5BB 98(5) . .
C49 B5 H5BB 108(5) . .
N17 B5 H5BB 116(5) . .
N23 B6 N21 104.8(9) . .
N23 B6 C63 112.6(8) . .
N21 B6 C63 115.1(8) . .
N23 B6 H6BB 105(4) . .
N21 B6 H6BB 109(3) . .
C63 B6 H6BB 110(4) . .
C1A B1A C13A 110.2(9) . .
C1A B1A C12A 108.9(9) . .
C13A B1A C12A 107.4(8) . .
C1A B1A C19A 106.1(8) . .
C13A B1A C19A 110.2(9) . .
C12A B1A C19A 114.0(8) . .
C19B B1B C7B 110.9(8) . .
C19B B1B C1B 109.6(8) . .
C7B B1B C1B 107.1(8) . .
C19B B1B C13B 109.5(8) . .
C7B B1B C13B 109.5(8) . .
C1B B1B C13B 110.3(8) . .
C1S O1 C4S 110.8(14) . .
O1 C4S C3S 107.3(15) . .
O1 C4S H4S1 110.3 . .
C3S C4S H4S1 110.3 . .
O1 C4S H4S2 110.2 . .
C3S C4S H4S2 110.2 . .
H4S1 C4S H4S2 108.5 . .
C4S C3S C2S 101.5(15) . .
C4S C3S H3S1 111.4 . .
C2S C3S H3S1 111.4 . .
C4S C3S H3S2 111.5 . .
C2S C3S H3S2 111.5 . .
H3S1 C3S H3S2 109.3 . .
C1S C2S C3S 104.0(14) . .
C1S C2S H2S1 111.0 . .
C3S C2S H2S1 110.9 . .
C1S C2S H2S2 110.9 . .
C3S C2S H2S2 111.0 . .
H2S1 C2S H2S2 109.0 . .
O1 C1S C2S 104.5(17) . .
O1 C1S H1S1 110.8 . .
C2S C1S H1S1 110.8 . .
O1 C1S H1S2 110.9 . .
C2S C1S H1S2 110.9 . .
H1S1 C1S H1S2 108.9 . .
C6S C5S H5S1 109.6 . .
C6S C5S H5S2 109.3 . .
H5S1 C5S H5S2 109.5 . .
C6S C5S H5S3 109.6 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
C6S C7S C7S 149(4) . 2_655
C6S C7S H7S1 99.5 . .
C7S C7S H7S1 99.5 2_655 .
C6S C7S H7S2 99.6 . .
C7S C7S H7S2 99.5 2_655 .
H7S1 C7S H7S2 104.1 . .
C7S C6S C5S 142(5) . .
C7S C6S H6S1 101.4 . .
C5S C6S H6S1 101.4 . .
C7S C6S H6S2 101.4 . .
C5S C6S H6S2 101.4 . .
H6S1 C6S H6S2 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 S5 2.796(3) .
U1 S1 2.797(2) .
U1 S6 2.800(2) .
U1 S4 2.813(2) .
U1 S2 2.815(2) .
U1 S3 2.829(2) .
U1 H1BB 2.46(9) .
U1 H2BB 2.20(7) .
U1 H3BB 2.43(7) .
U2 S10 2.775(3) .
U2 S12 2.780(3) .
U2 S8 2.787(2) .
U2 S7 2.794(3) .
U2 S11 2.796(3) .
U2 S9 2.821(2) .
U2 H4BB 2.47(8) .
U2 H5BB 2.41(10) .
U2 H6BB 2.29(7) .
S1 C6 1.737(9) .
S2 C3 1.688(10) .
S3 C13 1.717(10) .
S4 C18 1.720(11) .
S5 C27 1.739(9) .
S6 C30 1.707(10) .
S7 C39 1.716(10) .
S8 C42 1.731(10) .
S9 C45A 1.712(12) .
S10 C48 1.741(10) .
S11 C57 1.707(11) .
S12 C61 1.721(9) .
N1 C3 1.341(12) .
N1 C1 1.377(12) .
N1 B1 1.594(13) .
N2 C3 1.357(11) .
N2 C2 1.382(12) .
N2 C97 1.464(12) .
N3 C6 1.357(12) .
N3 C4 1.365(11) .
N3 B1 1.523(14) .
N4 C6 1.333(11) .
N4 C5 1.359(12) .
N4 C75 1.415(12) .
N5 C13 1.341(12) .
N5 C15 1.382(11) .
N5 B2 1.571(13) .
N6 C13 1.343(11) .
N6 C14 1.377(12) .
N6 C72 1.469(12) .
N7 C18 1.352(11) .
N7 C16 1.389(13) .
N7 B2 1.554(12) .
N8 C18 1.338(11) .
N8 C17 1.364(13) .
N8 C99 1.444(11) .
N9 C27 1.339(11) .
N9 C25 1.401(11) .
N9 B3 1.547(12) .
N10 C27 1.318(11) .
N10 C26 1.384(11) .
N10 C71 1.454(11) .
N11 C30 1.364(10) .
N11 C28 1.366(12) .
N11 B3 1.528(14) .
N12 C30 1.338(11) .
N12 C29 1.387(12) .
N12 C98 1.448(11) .
N13 C39 1.350(11) .
N13 C37 1.367(12) .
N13 B4 1.544(13) .
N14 C39 1.340(11) .
N14 C38 1.375(12) .
N14 C69 1.495(11) .
N15 C42 1.321(12) .
N15 C40 1.413(12) .
N15 B4 1.523(13) .
N16 C42 1.341(11) .
N16 C41 1.351(13) .
N16 C70 1.422(13) .
N17 C45A 1.345(12) .
N17 C43 1.393(13) .
N17 B5 1.593(14) .
N18 C45A 1.350(12) .
N18 C44A 1.401(14) .
N18 C74 1.470(13) .
N19 C48 1.300(13) .
N19 C46A 1.380(12) .
N19 B5 1.538(15) .
N20 C48 1.394(13) .
N20 C47A 1.401(12) .
N20 C73 1.417(13) .
N21 C55 1.367(12) .
N21 C57 1.382(11) .
N21 B6 1.544(13) .
N22 C57 1.342(13) .
N22 C56 1.377(12) .
N22 C58 1.447(11) .
N23 C61 1.346(11) .
N23 C59 1.413(11) .
N23 B6 1.535(14) .
N24 C61 1.363(12) .
N24 C60 1.378(11) .
N24 C62 1.487(11) .
C1 C2 1.347(12) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C4 C5 1.360(15) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C7 C12 1.387(14) .
C7 C8 1.396(13) .
C7 B1 1.581(16) .
C8 C9 1.392(17) .
C8 H8 0.9500 .
C9 C10 1.361(17) .
C9 H9 0.9500 .
C10 C11 1.398(15) .
C10 H10 0.9500 .
C11 C12 1.406(15) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C14 C15 1.328(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.339(13) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.390(14) .
C19 C24 1.400(12) .
C19 B2 1.585(14) .
C20 C21 1.409(14) .
C20 H20 0.9500 .
C21 C22 1.389(15) .
C21 H21 0.9500 .
C22 C23 1.365(16) .
C22 H22 0.9500 .
C23 C24 1.374(13) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.340(13) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C28 C29 1.366(13) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C31 C36 1.392(13) .
C31 C32 1.400(14) .
C31 B3 1.591(14) .
C32 C33 1.394(12) .
C32 H32 0.9500 .
C33 C34 1.380(13) .
C33 H33 0.9500 .
C34 C35 1.368(14) .
C34 H34 0.9500 .
C35 C36 1.394(12) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.341(13) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C40 C41 1.306(15) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C43 C44A 1.332(14) .
C43 H43 0.9500 .
C44 C42A 1.356(15) .
C44 C45 1.376(15) .
C44 H44 0.9500 .
C45 C46 1.390(16) .
C45 H45 0.9500 .
C46 C47 1.328(17) .
C46 H46 0.9500 .
C47 C48A 1.334(14) .
C47 H47 0.9500 .
C42A C48A 1.405(13) .
C42A B4 1.606(14) .
C44A H44A 0.9500 .
C46A C47A 1.353(15) .
C46A H46A 0.9500 .
C47A H47A 0.9500 .
C48A H48A 0.9500 .
C49 C54 1.377(13) .
C49 C50 1.419(15) .
C49 B5 1.557(16) .
C50 C51 1.369(16) .
C50 H50 0.9500 .
C51 C52 1.421(17) .
C51 H51 0.9500 .
C52 C53 1.335(17) .
C52 H52 0.9500 .
C53 C54 1.368(15) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.342(13) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.343(14) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.374(14) .
C63 C68 1.404(13) .
C63 B6 1.603(15) .
C64 C65 1.381(13) .
C64 H64 0.9500 .
C65 C66 1.364(14) .
C65 H65 0.9500 .
C66 C67 1.369(14) .
C66 H66 0.9500 .
C67 C68 1.388(13) .
C67 H67 0.9500 .
C68 H68 0.9500 .
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 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C1A C6A 1.371(14) .
C1A C2A 1.418(14) .
C1A B1A 1.625(16) .
C2A C3A 1.369(15) .
C2A H2A 0.9500 .
C3A C4A 1.351(16) .
C3A H3A 0.9500 .
C4A C5A 1.365(15) .
C4A H4A 0.9500 .
C5A C6A 1.425(15) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A C12A 1.380(13) .
C7A C8A 1.382(15) .
C7A H7A 0.9500 .
C8A C9A 1.358(16) .
C8A H8A 0.9500 .
C9A C10A 1.357(15) .
C9A H9A 0.9500 .
C10A C11A 1.398(14) .
C10A H10A 0.9500 .
C11A C12A 1.406(13) .
C11A H11A 0.9500 .
C12A B1A 1.638(15) .
C13A C18A 1.411(15) .
C13A C14A 1.412(13) .
C13A B1A 1.636(15) .
C14A C15A 1.386(14) .
C14A H14A 0.9500 .
C15A C16A 1.353(15) .
C15A H15A 0.9500 .
C16A C17A 1.365(14) .
C16A H16A 0.9500 .
C17A C18A 1.370(14) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A C24A 1.378(14) .
C19A C20A 1.402(14) .
C19A B1A 1.643(15) .
C20A C21A 1.413(14) .
C20A H20A 0.9500 .
C21A C22A 1.356(15) .
C21A H21A 0.9500 .
C22A C23A 1.376(16) .
C22A H22A 0.9500 .
C23A C24A 1.384(14) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
C1B C2B 1.363(13) .
C1B C6B 1.372(13) .
C1B B1B 1.657(16) .
C2B C3B 1.388(14) .
C2B H2B 0.9500 .
C3B C4B 1.382(14) .
C3B H3B 0.9500 .
C4B C5B 1.391(14) .
C4B H4B 0.9500 .
C5B C6B 1.366(15) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B C12B 1.384(14) .
C7B C8B 1.401(13) .
C7B B1B 1.647(14) .
C8B C9B 1.368(13) .
C8B H8B 0.9500 .
C9B C10B 1.400(17) .
C9B H9B 0.9500 .
C10B C11B 1.375(16) .
C10B H10B 0.9500 .
C11B C12B 1.414(14) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B C18B 1.385(14) .
C13B C14B 1.388(13) .
C13B B1B 1.664(14) .
C14B C15B 1.423(14) .
C14B H14B 0.9500 .
C15B C16B 1.330(17) .
C15B H15B 0.9500 .
C16B C17B 1.361(16) .
C16B H16B 0.9500 .
C17B C18B 1.388(14) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C19B C24B 1.389(12) .
C19B C20B 1.400(13) .
C19B B1B 1.637(15) .
C20B C21B 1.376(13) .
C20B H20B 0.9500 .
C21B C22B 1.382(13) .
C21B H21B 0.9500 .
C22B C23B 1.430(14) .
C22B H22B 0.9500 .
C23B C24B 1.395(14) .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
B1 H1BB 1.07(9) .
B2 H2BB 1.28(7) .
B3 H3BB 1.10(7) .
B4 H4BB 1.20(7) .
B5 H5BB 1.22(10) .
B6 H6BB 1.24(8) .
O1 C1S 1.424(18) .
O1 C4S 1.462(18) .
C4S C3S 1.47(2) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C3S C2S 1.55(2) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C2S C1S 1.53(2) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C5S C6S 1.31(3) .
C5S H5S1 0.9801 .
C5S H5S2 0.9801 .
C5S H5S3 0.9801 .
C7S C6S 1.28(3) .
C7S C7S 1.54(4) 2_655
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
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 0.000 0.500 0.500 550 336 ' '
