#------------------------------------------------------------------------------
#$Date: 2019-07-08 10:40:33 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552010.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_1552010
loop_
_publ_author_name
'Alasdair Formanuik'
'Ana-Maria Ariciu'
'Fabrizio Ortu'
'Reece Beekmeyer'
'Andrew Kerridge'
'Floriana Tuna'
'Eric J. L. McInnes'
'David P. Mills'
_publ_section_title
;
 Actinide covalency measured by pulsed electron paramagnetic resonance
 spectroscopy
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              578
_journal_page_last               583
_journal_paper_doi               10.1038/nchem.2692
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C39 H63 Cl U'
_chemical_formula_sum            'C39 H63 Cl U'
_chemical_formula_weight         805.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 118.596(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.100(2)
_cell_length_b                   21.4218(8)
_cell_length_c                   20.1165(15)
_cell_measurement_reflns_used    5433
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      26.0720
_cell_measurement_theta_min      3.5720
_cell_volume                     7605.1(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00   -7.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  -57.0000   30.0000 80
#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571   19.0000   30.0000 115
#__ type_ start__ end____ width___ exp.time_
  3 omega   21.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2946  -99.0000    0.0000 38
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0363728000
_diffrn_orient_matrix_UB_12      -0.0057579000
_diffrn_orient_matrix_UB_13      -0.0035900000
_diffrn_orient_matrix_UB_21      -0.0169275000
_diffrn_orient_matrix_UB_22      0.0066636000
_diffrn_orient_matrix_UB_23      -0.0392600000
_diffrn_orient_matrix_UB_31      0.0030420000
_diffrn_orient_matrix_UB_32      -0.0318865000
_diffrn_orient_matrix_UB_33      -0.0075537000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30630
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.3894
_exptl_crystal_size_mid          0.2609
_exptl_crystal_size_min          0.1411
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         13880
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0262P)²+19.7610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8441
_reflns_number_total             13880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        7605.0(12)
_cod_database_code               1552010
_chemical_oxdiff_formula         'U1 Cl1 C32 Si2 N1'
_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.
;
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of 0.006 and
sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C43(H43), C44(H44), C54(H54), C56(H56), C57(H57), C67(H67),
 C69(H69), C70(H70), C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18),
 C28(H28), C30(H30), C31(H31)
3.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.15985(2) 0.11473(2) 0.24916(2) 0.02545(11) Uani 1 1 d . . . . .
Cl2 Cl 0.15544(17) 0.17218(12) 0.13300(15) 0.0448(8) Uani 1 1 d . . . . .
C40 C 0.2336(6) 0.0345(4) 0.1892(5) 0.028(2) Uani 1 1 d . . . . .
C41 C 0.2912(5) 0.0485(4) 0.2623(5) 0.025(2) Uani 1 1 d . . . . .
H41 H 0.3338 0.0723 0.2725 0.030 Uiso 1 1 calc R . . . .
C42 C 0.2768(5) 0.0222(4) 0.3184(5) 0.025(2) Uani 1 1 d . . . . .
C43 C 0.2033(6) -0.0051(4) 0.2777(6) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.1769 -0.0249 0.2991 0.038 Uiso 1 1 calc R . . . .
C44 C 0.1773(6) 0.0029(4) 0.1993(6) 0.032(3) Uani 1 1 d . . . . .
H44 H 0.1308 -0.0104 0.1606 0.038 Uiso 1 1 calc R . . . .
C45 C 0.2386(6) 0.0333(5) 0.1157(6) 0.039(3) Uani 1 1 d . . . . .
C46 C 0.2919(7) 0.0847(5) 0.1160(6) 0.058(4) Uani 1 1 d . . . . .
H46A H 0.3397 0.0815 0.1613 0.087 Uiso 1 1 calc GR . . . .
H46B H 0.2698 0.1248 0.1142 0.087 Uiso 1 1 calc GR . . . .
H46C H 0.2994 0.0799 0.0726 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.2758(7) -0.0305(5) 0.1174(7) 0.062(4) Uani 1 1 d . . . . .
H47A H 0.2436 -0.0637 0.1174 0.094 Uiso 1 1 calc GR . . . .
H47B H 0.3241 -0.0332 0.1623 0.094 Uiso 1 1 calc GR . . . .
H47C H 0.2828 -0.0342 0.0736 0.094 Uiso 1 1 calc GR . . . .
C48 C 0.1627(6) 0.0355(5) 0.0460(6) 0.054(3) Uani 1 1 d . . . . .
H48A H 0.1691 0.0301 0.0020 0.082 Uiso 1 1 calc GR . . . .
H48B H 0.1392 0.0751 0.0433 0.082 Uiso 1 1 calc GR . . . .
H48C H 0.1313 0.0026 0.0481 0.082 Uiso 1 1 calc GR . . . .
C49 C 0.3339(6) 0.0033(4) 0.3969(6) 0.033(3) Uani 1 1 d . . . . .
C50 C 0.3978(6) 0.0504(5) 0.4354(6) 0.046(3) Uani 1 1 d . . . . .
H50A H 0.3774 0.0897 0.4400 0.069 Uiso 1 1 calc GR . . . .
H50B H 0.4231 0.0558 0.4056 0.069 Uiso 1 1 calc GR . . . .
H50C H 0.4333 0.0354 0.4848 0.069 Uiso 1 1 calc GR . . . .
C51 C 0.3706(6) -0.0585(4) 0.3890(6) 0.053(3) Uani 1 1 d . . . . .
H51A H 0.4069 -0.0731 0.4383 0.080 Uiso 1 1 calc GR . . . .
H51B H 0.3956 -0.0509 0.3593 0.080 Uiso 1 1 calc GR . . . .
H51C H 0.3319 -0.0895 0.3645 0.080 Uiso 1 1 calc GR . . . .
C52 C 0.2997(6) -0.0112(5) 0.4475(6) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.3393 -0.0198 0.4978 0.074 Uiso 1 1 calc GR . . . .
H52B H 0.2673 -0.0470 0.4283 0.074 Uiso 1 1 calc GR . . . .
H52C H 0.2706 0.0239 0.4486 0.074 Uiso 1 1 calc GR . . . .
C53 C 0.2367(7) 0.2313(4) 0.3055(6) 0.039(3) Uani 1 1 d . . . . .
C54 C 0.1783(6) 0.2333(4) 0.3224(6) 0.034(3) Uani 1 1 d . . . . .
H54 H 0.1378 0.2609 0.3000 0.040 Uiso 1 1 calc R . . . .
C55 C 0.1868(6) 0.1882(4) 0.3787(6) 0.033(3) Uani 1 1 d . . . . .
C56 C 0.2535(6) 0.1544(4) 0.3914(6) 0.035(3) Uani 1 1 d . . . . .
H56 H 0.2743 0.1208 0.4242 0.042 Uiso 1 1 calc R . . . .
C57 C 0.2820(6) 0.1804(4) 0.3463(6) 0.037(3) Uani 1 1 d . . . . .
H57 H 0.3245 0.1662 0.3438 0.044 Uiso 1 1 calc R . . . .
C58 C 0.2621(7) 0.2841(4) 0.2714(6) 0.040(3) Uani 1 1 d . . . . .
C59 C 0.3133(7) 0.2608(5) 0.2390(6) 0.051(3) Uani 1 1 d . . . . .
H59A H 0.3319 0.2958 0.2231 0.076 Uiso 1 1 calc GR . . . .
H59B H 0.2846 0.2340 0.1964 0.076 Uiso 1 1 calc GR . . . .
H59C H 0.3552 0.2379 0.2773 0.076 Uiso 1 1 calc GR . . . .
C60 C 0.1951(7) 0.3205(5) 0.2128(7) 0.064(4) Uani 1 1 d . . . . .
H60A H 0.2130 0.3538 0.1935 0.097 Uiso 1 1 calc GR . . . .
H60B H 0.1669 0.3377 0.2358 0.097 Uiso 1 1 calc GR . . . .
H60C H 0.1631 0.2933 0.1721 0.097 Uiso 1 1 calc GR . . . .
C61 C 0.3104(8) 0.3275(5) 0.3386(7) 0.073(4) Uani 1 1 d . . . . .
H61A H 0.3514 0.3041 0.3774 0.110 Uiso 1 1 calc GR . . . .
H61B H 0.2794 0.3443 0.3587 0.110 Uiso 1 1 calc GR . . . .
H61C H 0.3304 0.3609 0.3217 0.110 Uiso 1 1 calc GR . . . .
C62 C 0.1545(6) 0.1923(5) 0.4336(6) 0.036(3) Uani 1 1 d . . . . .
C63 C 0.0763(6) 0.2186(5) 0.3996(6) 0.049(3) Uani 1 1 d . . . . .
H63A H 0.0612 0.2226 0.4381 0.074 Uiso 1 1 calc GR . . . .
H63B H 0.0418 0.1911 0.3606 0.074 Uiso 1 1 calc GR . . . .
H63C H 0.0754 0.2589 0.3784 0.074 Uiso 1 1 calc GR . . . .
C64 C 0.2084(7) 0.2367(5) 0.4969(6) 0.059(4) Uani 1 1 d . . . . .
H64A H 0.2067 0.2773 0.4760 0.088 Uiso 1 1 calc GR . . . .
H64B H 0.2592 0.2207 0.5190 0.088 Uiso 1 1 calc GR . . . .
H64C H 0.1929 0.2397 0.5351 0.088 Uiso 1 1 calc GR . . . .
C65 C 0.1590(7) 0.1297(5) 0.4714(6) 0.055(3) Uani 1 1 d . . . . .
H65A H 0.1334 0.1326 0.5012 0.083 Uiso 1 1 calc GR . . . .
H65B H 0.2111 0.1188 0.5036 0.083 Uiso 1 1 calc GR . . . .
H65C H 0.1351 0.0981 0.4333 0.083 Uiso 1 1 calc GR . . . .
C66 C 0.0009(6) 0.1320(5) 0.1421(6) 0.037(3) Uani 1 1 d . . . . .
C67 C 0.0093(6) 0.0674(5) 0.1474(6) 0.036(3) Uani 1 1 d . . . . .
H67 H 0.0047 0.0417 0.1082 0.043 Uiso 1 1 calc R . . . .
C68 C 0.0259(5) 0.0458(4) 0.2206(6) 0.031(3) Uani 1 1 d . . . . .
C69 C 0.0348(6) 0.1004(5) 0.2643(6) 0.037(3) Uani 1 1 d . . . . .
H69 H 0.0481 0.1015 0.3153 0.045 Uiso 1 1 calc R . . . .
C70 C 0.0194(6) 0.1540(4) 0.2150(5) 0.033(3) Uani 1 1 d . . . . .
H70 H 0.0214 0.1957 0.2290 0.040 Uiso 1 1 calc R . . . .
C71 C -0.0406(7) 0.1706(5) 0.0702(7) 0.061(4) Uani 1 1 d . . . . .
C72 C -0.0184(8) 0.2393(6) 0.0825(8) 0.102(6) Uani 1 1 d . . . . .
H72A H 0.0341 0.2435 0.0961 0.153 Uiso 1 1 calc GR . . . .
H72B H -0.0266 0.2556 0.1224 0.153 Uiso 1 1 calc GR . . . .
H72C H -0.0488 0.2621 0.0367 0.153 Uiso 1 1 calc GR . . . .
C73 C -0.0309(8) 0.1437(6) 0.0050(7) 0.083(5) Uani 1 1 d . . . . .
H73A H -0.0616 0.1669 -0.0404 0.124 Uiso 1 1 calc GR . . . .
H73B H -0.0463 0.1007 -0.0026 0.124 Uiso 1 1 calc GR . . . .
H73C H 0.0213 0.1466 0.0169 0.124 Uiso 1 1 calc GR . . . .
C74 C -0.1246(8) 0.1638(6) 0.0496(8) 0.094(5) Uani 1 1 d . . . . .
H74A H -0.1553 0.1881 0.0052 0.140 Uiso 1 1 calc GR . . . .
H74B H -0.1316 0.1784 0.0910 0.140 Uiso 1 1 calc GR . . . .
H74C H -0.1391 0.1207 0.0399 0.140 Uiso 1 1 calc GR . . . .
C75 C 0.0078(6) -0.0192(5) 0.2387(6) 0.035(3) Uani 1 1 d . . . . .
C76 C 0.0208(6) -0.0704(4) 0.1964(7) 0.052(3) Uani 1 1 d . . . . .
H76A H 0.0741 -0.0749 0.2142 0.078 Uiso 1 1 calc GR . . . .
H76B H -0.0042 -0.0605 0.1434 0.078 Uiso 1 1 calc GR . . . .
H76C H 0.0008 -0.1087 0.2043 0.078 Uiso 1 1 calc GR . . . .
C77 C -0.0781(6) -0.0171(5) 0.2123(7) 0.062(4) Uani 1 1 d . . . . .
H77A H -0.1051 -0.0075 0.1593 0.093 Uiso 1 1 calc GR . . . .
H77B H -0.0882 0.0145 0.2402 0.093 Uiso 1 1 calc GR . . . .
H77C H -0.0944 -0.0569 0.2211 0.093 Uiso 1 1 calc GR . . . .
C78 C 0.0479(7) -0.0319(5) 0.3235(6) 0.057(4) Uani 1 1 d . . . . .
H78A H 0.0342 -0.0727 0.3328 0.086 Uiso 1 1 calc GR . . . .
H78B H 0.0329 -0.0011 0.3485 0.086 Uiso 1 1 calc GR . . . .
H78C H 0.1017 -0.0300 0.3427 0.086 Uiso 1 1 calc GR . . . .
U1 U 0.65865(2) 0.36579(2) 0.75413(2) 0.02099(10) Uani 1 1 d . . . . .
Cl1 Cl 0.67666(17) 0.41675(11) 0.87895(14) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.8177(6) 0.3785(4) 0.8524(5) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.8058(6) 0.3150(5) 0.8433(6) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.8104 0.2879 0.8815 0.050 Uiso 1 1 calc R . . . .
C3 C 0.7858(6) 0.2965(4) 0.7698(6) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.7759(6) 0.3519(4) 0.7276(6) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.7589 0.3546 0.6758 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7971(6) 0.4031(4) 0.7801(6) 0.038(3) Uani 1 1 d . . . . .
H5 H 0.7972 0.4451 0.7684 0.045 Uiso 1 1 calc R . . . .
C6 C 0.8659(7) 0.4168(5) 0.9236(7) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.8481(7) 0.4860(5) 0.9145(7) 0.080(5) Uani 1 1 d . . . . .
H7A H 0.7978 0.4926 0.9073 0.120 Uiso 1 1 calc GR . . . .
H7B H 0.8513 0.5015 0.8714 0.120 Uiso 1 1 calc GR . . . .
H7C H 0.8838 0.5077 0.9591 0.120 Uiso 1 1 calc GR . . . .
C8 C 0.8600(8) 0.3899(6) 0.9909(6) 0.078(5) Uani 1 1 d . . . . .
H8A H 0.9003 0.4063 1.0371 0.117 Uiso 1 1 calc GR . . . .
H8B H 0.8640 0.3453 0.9908 0.117 Uiso 1 1 calc GR . . . .
H8C H 0.8121 0.4013 0.9871 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.9477(7) 0.4062(6) 0.9394(8) 0.092(6) Uani 1 1 d . . . . .
H9A H 0.9534 0.4217 0.8976 0.139 Uiso 1 1 calc GR . . . .
H9B H 0.9590 0.3624 0.9457 0.139 Uiso 1 1 calc GR . . . .
H9C H 0.9819 0.4280 0.9848 0.139 Uiso 1 1 calc GR . . . .
C10 C 0.8007(6) 0.2320(4) 0.7441(5) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.7855(6) 0.1780(4) 0.7856(6) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.8035 0.1396 0.7753 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.7321 0.1749 0.7683 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.8115 0.1859 0.8391 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.8845(6) 0.2319(5) 0.7669(7) 0.056(4) Uani 1 1 d . . . . .
H12A H 0.9139 0.2351 0.8209 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.8956 0.2667 0.7438 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.8970 0.1938 0.7503 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.7548(6) 0.2234(5) 0.6598(6) 0.047(3) Uani 1 1 d . . . . .
H13A H 0.7630 0.1822 0.6465 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.7701 0.2537 0.6346 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.7020 0.2288 0.6446 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.5869(5) 0.2870(4) 0.8164(5) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.5275(6) 0.3027(4) 0.7429(5) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.4860 0.3273 0.7342 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5388(5) 0.2764(4) 0.6847(5) 0.019(2) Uani 1 1 d . . . . .
C17 C 0.6087(7) 0.2469(4) 0.7221(6) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.6324 0.2261 0.6986 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6385(6) 0.2532(4) 0.8013(6) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.6848 0.2375 0.8378 0.040 Uiso 1 1 calc R . . . .
C19 C 0.5812(7) 0.2858(4) 0.8865(6) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.6588(7) 0.2824(5) 0.9585(6) 0.055(4) Uani 1 1 d . . . . .
H20A H 0.6515 0.2767 1.0019 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.6862 0.3204 0.9639 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.6872 0.2478 0.9546 0.083 Uiso 1 1 calc GR . . . .
C21 C 0.5340(7) 0.3399(4) 0.8936(6) 0.053(4) Uani 1 1 d . . . . .
H21A H 0.5323 0.3358 0.9403 0.080 Uiso 1 1 calc GR . . . .
H21B H 0.4834 0.3384 0.8520 0.080 Uiso 1 1 calc GR . . . .
H21C H 0.5570 0.3791 0.8931 0.080 Uiso 1 1 calc GR . . . .
C22 C 0.5388(7) 0.2252(4) 0.8835(6) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.5680 0.1899 0.8829 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.4904 0.2249 0.8386 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.5316 0.2228 0.9273 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.4775(6) 0.2606(4) 0.6047(5) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.4130(6) 0.3079(4) 0.5718(5) 0.039(3) Uani 1 1 d . . . . .
H24A H 0.3758 0.2947 0.5221 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.4326 0.3480 0.5686 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.3900 0.3107 0.6039 0.059 Uiso 1 1 calc GR . . . .
C25 C 0.4428(6) 0.1986(4) 0.6114(6) 0.049(3) Uani 1 1 d . . . . .
H25A H 0.4069 0.1842 0.5618 0.074 Uiso 1 1 calc GR . . . .
H25B H 0.4177 0.2047 0.6412 0.074 Uiso 1 1 calc GR . . . .
H25C H 0.4822 0.1681 0.6354 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.5094(6) 0.2498(5) 0.5510(6) 0.045(3) Uani 1 1 d . . . . .
H26A H 0.5425 0.2143 0.5675 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.5373 0.2860 0.5505 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.4686 0.2424 0.5009 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.5852(6) 0.4841(4) 0.7146(5) 0.0265(19) Uani 1 1 d . U . . .
C28 C 0.6418(6) 0.4883(4) 0.6929(5) 0.0268(19) Uani 1 1 d . U . . .
H28 H 0.6839 0.5143 0.7164 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6279(6) 0.4491(4) 0.6319(5) 0.028(2) Uani 1 1 d . U . . .
C30 C 0.5602(5) 0.4139(4) 0.6177(5) 0.029(2) Uani 1 1 d . U . . .
H30 H 0.5379 0.3824 0.5820 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5345(6) 0.4362(4) 0.6680(5) 0.027(2) Uani 1 1 d . U . . .
H31 H 0.4918 0.4221 0.6702 0.032 Uiso 1 1 calc R . . . .
C32 C 0.5639(6) 0.5307(4) 0.7574(6) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.5178(7) 0.5052(5) 0.7924(7) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.5038 0.5387 0.8150 0.078 Uiso 1 1 calc GR . . . .
H33B H 0.5473 0.4751 0.8306 0.078 Uiso 1 1 calc GR . . . .
H33C H 0.4728 0.4856 0.7540 0.078 Uiso 1 1 calc GR . . . .
C34 C 0.6331(7) 0.5648(4) 0.8176(6) 0.050(3) Uani 1 1 d . . . . .
H34A H 0.6170 0.5978 0.8390 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.6616 0.5821 0.7950 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.6643 0.5360 0.8568 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.5150(6) 0.5808(4) 0.6985(6) 0.053(3) Uani 1 1 d . . . . .
H35A H 0.4741 0.5608 0.6557 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.5458 0.6034 0.6821 0.080 Uiso 1 1 calc GR . . . .
H35C H 0.4948 0.6093 0.7212 0.080 Uiso 1 1 calc GR . . . .
C36 C 0.6535(6) 0.4562(4) 0.5730(5) 0.025(2) Uani 1 1 d . . . . .
C37 C 0.7366(6) 0.4776(4) 0.6075(6) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.7474 0.4895 0.5676 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.7694 0.4440 0.6361 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.7446 0.5127 0.6401 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.6057(6) 0.5069(5) 0.5185(6) 0.043(3) Uani 1 1 d . . . . .
H38A H 0.6108 0.5448 0.5460 0.064 Uiso 1 1 calc GR . . . .
H38B H 0.5535 0.4942 0.4933 0.064 Uiso 1 1 calc GR . . . .
H38C H 0.6224 0.5139 0.4817 0.064 Uiso 1 1 calc GR . . . .
C39 C 0.6437(6) 0.3960(4) 0.5290(5) 0.041(3) Uani 1 1 d . . . . .
H39A H 0.6620 0.4019 0.4933 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.5910 0.3850 0.5025 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.6718 0.3632 0.5635 0.062 Uiso 1 1 calc GR . . . .
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'
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
Cl2 U2 C40 73.15(19) . .
Cl2 U2 C41 87.20(19) . .
Cl2 U2 C42 115.4(2) . .
Cl2 U2 C43 120.8(2) . .
Cl2 U2 C44 92.3(2) . .
Cl2 U2 C53 74.0(2) . .
Cl2 U2 C54 89.0(2) . .
Cl2 U2 C55 117.8(2) . .
Cl2 U2 C56 120.6(2) . .
Cl2 U2 C57 91.8(2) . .
Cl2 U2 C66 73.8(2) . .
Cl2 U2 C67 87.5(2) . .
Cl2 U2 C68 115.9(2) . .
Cl2 U2 C69 121.5(2) . .
Cl2 U2 C70 92.4(2) . .
C40 U2 C41 28.1(2) . .
C40 U2 C66 111.7(3) . .
C40 U2 C67 93.9(3) . .
C41 U2 C66 139.7(3) . .
C41 U2 C67 119.3(3) . .
C42 U2 C40 47.7(3) . .
C42 U2 C41 28.3(2) . .
C42 U2 C66 143.5(3) . .
C42 U2 C67 115.8(3) . .
C42 U2 C68 102.3(3) . .
C43 U2 C40 48.6(3) . .
C43 U2 C41 47.4(3) . .
C43 U2 C42 29.5(3) . .
C43 U2 C44 30.6(3) . .
C43 U2 C53 133.6(3) . .
C43 U2 C54 142.0(3) . .
C43 U2 C55 115.5(3) . .
C43 U2 C56 94.8(3) . .
C43 U2 C57 104.7(3) . .
C43 U2 C66 114.3(3) . .
C43 U2 C67 86.5(3) . .
C43 U2 C68 74.3(3) . .
C43 U2 C69 95.3(3) . .
C43 U2 C70 123.1(3) . .
C44 U2 C40 29.1(3) . .
C44 U2 C41 47.2(3) . .
C44 U2 C42 48.9(3) . .
C44 U2 C53 141.5(3) . .
C44 U2 C54 166.8(3) . .
C44 U2 C55 145.9(3) . .
C44 U2 C56 121.8(3) . .
C44 U2 C57 120.1(3) . .
C44 U2 C66 97.5(3) . .
C44 U2 C67 72.8(3) . .
C44 U2 C68 75.2(3) . .
C44 U2 C69 103.7(3) . .
C44 U2 C70 119.4(3) . .
C53 U2 C40 113.4(3) . .
C53 U2 C41 95.5(3) . .
C53 U2 C42 104.3(3) . .
C53 U2 C54 27.6(3) . .
C53 U2 C66 112.1(3) . .
C53 U2 C67 139.8(3) . .
C53 U2 C68 143.2(3) . .
C54 U2 C40 140.9(3) . .
C54 U2 C41 119.9(3) . .
C54 U2 C42 119.1(3) . .
C54 U2 C66 95.4(3) . .
C54 U2 C67 120.4(3) . .
C54 U2 C68 115.8(3) . .
C55 U2 C40 142.8(3) . .
C55 U2 C41 114.8(3) . .
C55 U2 C42 100.5(3) . .
C55 U2 C53 48.0(3) . .
C55 U2 C54 29.0(3) . .
C55 U2 C66 105.5(3) . .
C55 U2 C67 120.8(3) . .
C55 U2 C68 102.4(3) . .
C56 U2 C40 113.2(3) . .
C56 U2 C41 85.1(3) . .
C56 U2 C42 73.1(3) . .
C56 U2 C53 48.5(3) . .
C56 U2 C54 47.5(3) . .
C56 U2 C55 29.7(3) . .
C56 U2 C66 135.1(3) . .
C56 U2 C67 144.9(3) . .
C56 U2 C68 118.9(3) . .
C57 U2 C40 98.2(3) . .
C57 U2 C41 73.4(3) . .
C57 U2 C42 76.0(3) . .
C57 U2 C53 29.1(3) . .
C57 U2 C54 46.8(3) . .
C57 U2 C55 48.9(3) . .
C57 U2 C56 30.1(3) . .
C57 U2 C66 140.5(3) . .
C57 U2 C67 167.2(3) . .
C57 U2 C68 148.8(3) . .
C57 U2 C69 123.7(3) . .
C57 U2 C70 120.1(3) . .
C66 U2 C67 27.7(2) . .
C68 U2 C40 103.3(3) . .
C68 U2 C41 119.5(3) . .
C68 U2 C66 47.4(3) . .
C68 U2 C67 28.5(3) . .
C69 U2 C40 132.4(3) . .
C69 U2 C41 142.6(3) . .
C69 U2 C42 117.3(3) . .
C69 U2 C53 114.2(3) . .
C69 U2 C54 86.6(3) . .
C69 U2 C55 74.9(3) . .
C69 U2 C56 97.5(3) . .
C69 U2 C66 48.8(3) . .
C69 U2 C67 47.6(3) . .
C69 U2 C68 29.3(3) . .
C69 U2 C70 31.2(3) . .
C70 U2 C40 139.8(3) . .
C70 U2 C41 166.5(3) . .
C70 U2 C42 148.4(3) . .
C70 U2 C53 97.4(3) . .
C70 U2 C54 73.6(3) . .
C70 U2 C55 77.3(3) . .
C70 U2 C56 106.6(3) . .
C70 U2 C66 28.9(3) . .
C70 U2 C67 47.2(3) . .
C70 U2 C68 49.1(3) . .
C41 C40 U2 76.5(5) . .
C41 C40 C44 105.6(9) . .
C41 C40 C45 127.8(9) . .
C44 C40 U2 67.6(5) . .
C44 C40 C45 123.9(9) . .
C45 C40 U2 134.3(7) . .
U2 C41 H41 117.0 . .
C40 C41 U2 75.5(5) . .
C40 C41 H41 124.1 . .
C40 C41 C42 111.8(9) . .
C42 C41 U2 75.0(5) . .
C42 C41 H41 124.1 . .
C41 C42 U2 76.7(5) . .
C41 C42 C43 104.8(9) . .
C41 C42 C49 127.3(9) . .
C43 C42 U2 67.8(5) . .
C43 C42 C49 123.7(8) . .
C49 C42 U2 137.3(6) . .
U2 C43 H43 109.6 . .
C42 C43 U2 82.7(5) . .
C42 C43 H43 125.7 . .
C44 C43 U2 74.8(5) . .
C44 C43 C42 108.6(9) . .
C44 C43 H43 125.7 . .
U2 C44 H44 109.1 . .
C40 C44 U2 83.3(5) . .
C40 C44 C43 108.9(9) . .
C40 C44 H44 125.5 . .
C43 C44 U2 74.7(5) . .
C43 C44 H44 125.5 . .
C40 C45 C46 110.7(9) . .
C40 C45 C47 104.3(8) . .
C46 C45 C47 107.7(10) . .
C48 C45 C40 113.3(9) . .
C48 C45 C46 112.2(9) . .
C48 C45 C47 108.2(9) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C42 C49 C50 113.1(8) . .
C42 C49 C51 106.5(8) . .
C42 C49 C52 113.6(9) . .
C50 C49 C51 106.8(8) . .
C52 C49 C50 109.9(9) . .
C52 C49 C51 106.5(8) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 U2 76.3(6) . .
C54 C53 C57 105.8(9) . .
C54 C53 C58 126.6(10) . .
C57 C53 U2 68.4(5) . .
C57 C53 C58 124.9(10) . .
C58 C53 U2 134.3(7) . .
U2 C54 H54 116.4 . .
C53 C54 U2 76.1(6) . .
C53 C54 H54 123.8 . .
C53 C54 C55 112.4(9) . .
C55 C54 U2 75.3(5) . .
C55 C54 H54 123.8 . .
C54 C55 U2 75.7(6) . .
C54 C55 C62 126.9(9) . .
C56 C55 U2 68.8(5) . .
C56 C55 C54 103.2(9) . .
C56 C55 C62 125.7(10) . .
C62 C55 U2 136.8(7) . .
U2 C56 H56 110.9 . .
C55 C56 U2 81.5(6) . .
C55 C56 H56 125.6 . .
C57 C56 U2 74.5(6) . .
C57 C56 C55 108.8(9) . .
C57 C56 H56 125.6 . .
U2 C57 H57 109.3 . .
C53 C57 U2 82.5(6) . .
C53 C57 H57 125.2 . .
C56 C57 U2 75.4(6) . .
C56 C57 C53 109.6(10) . .
C56 C57 H57 125.2 . .
C53 C58 C59 112.5(8) . .
C53 C58 C61 104.9(9) . .
C59 C58 C61 107.4(10) . .
C60 C58 C53 111.5(10) . .
C60 C58 C59 111.3(10) . .
C60 C58 C61 108.8(9) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C61 H61A 109.5 . .
C58 C61 H61B 109.5 . .
C58 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C55 C62 C64 105.0(9) . .
C63 C62 C55 114.2(9) . .
C63 C62 C64 108.4(9) . .
C63 C62 C65 110.9(9) . .
C65 C62 C55 111.5(9) . .
C65 C62 C64 106.3(9) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 U2 76.5(6) . .
C67 C66 C70 107.0(9) . .
C67 C66 C71 127.1(10) . .
C70 C66 U2 67.8(6) . .
C70 C66 C71 123.9(10) . .
C71 C66 U2 133.1(8) . .
U2 C67 H67 116.9 . .
C66 C67 U2 75.8(6) . .
C66 C67 H67 124.4 . .
C66 C67 C68 111.2(9) . .
C68 C67 U2 74.6(6) . .
C68 C67 H67 124.4 . .
C67 C68 U2 76.9(6) . .
C67 C68 C75 125.4(9) . .
C69 C68 U2 68.0(6) . .
C69 C68 C67 105.7(8) . .
C69 C68 C75 125.2(9) . .
C75 C68 U2 136.7(6) . .
U2 C69 H69 109.4 . .
C68 C69 U2 82.6(6) . .
C68 C69 H69 126.1 . .
C68 C69 C70 107.9(8) . .
C70 C69 U2 74.8(6) . .
C70 C69 H69 126.1 . .
U2 C70 H70 109.5 . .
C66 C70 U2 83.3(6) . .
C66 C70 C69 108.0(8) . .
C66 C70 H70 126.0 . .
C69 C70 U2 74.0(5) . .
C69 C70 H70 126.0 . .
C66 C71 C72 112.7(11) . .
C66 C71 C73 112.0(10) . .
C66 C71 C74 103.6(10) . .
C72 C71 C73 110.8(12) . .
C72 C71 C74 109.4(11) . .
C73 C71 C74 107.9(11) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C71 C73 H73A 109.5 . .
C71 C73 H73B 109.5 . .
C71 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C71 C74 H74A 109.5 . .
C71 C74 H74B 109.5 . .
C71 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C68 C75 C77 104.3(8) . .
C76 C75 C68 114.1(9) . .
C76 C75 C77 107.4(9) . .
C76 C75 C78 111.5(9) . .
C78 C75 C68 111.9(9) . .
C78 C75 C77 107.2(9) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
Cl1 U1 C1 72.5(2) . .
Cl1 U1 C2 85.9(2) . .
Cl1 U1 C3 114.2(2) . .
Cl1 U1 C4 120.8(2) . .
Cl1 U1 C5 92.0(2) . .
Cl1 U1 C14 72.06(19) . .
Cl1 U1 C15 88.40(18) . .
Cl1 U1 C16 116.58(19) . .
Cl1 U1 C17 119.4(2) . .
Cl1 U1 C18 90.6(2) . .
Cl1 U1 C27 73.1(2) . .
Cl1 U1 C28 87.9(2) . .
Cl1 U1 C29 116.2(2) . .
Cl1 U1 C30 121.1(2) . .
Cl1 U1 C31 92.5(2) . .
C1 U1 C14 112.6(3) . .
C1 U1 C15 141.3(3) . .
C1 U1 C16 143.4(3) . .
C1 U1 C29 104.3(3) . .
C2 U1 C1 28.0(3) . .
C2 U1 C14 95.0(3) . .
C2 U1 C15 120.5(3) . .
C2 U1 C16 115.5(3) . .
C2 U1 C27 139.6(3) . .
C2 U1 C28 119.9(3) . .
C2 U1 C29 121.0(3) . .
C3 U1 C1 47.4(3) . .
C3 U1 C2 28.4(3) . .
C3 U1 C14 105.0(3) . .
C3 U1 C15 120.4(3) . .
C3 U1 C16 101.9(3) . .
C3 U1 C27 144.6(3) . .
C3 U1 C28 116.3(3) . .
C3 U1 C29 103.6(3) . .
C4 U1 C1 49.2(3) . .
C4 U1 C2 48.1(3) . .
C4 U1 C3 29.6(3) . .
C4 U1 C5 31.1(3) . .
C4 U1 C14 134.3(3) . .
C4 U1 C15 142.7(3) . .
C4 U1 C16 116.4(3) . .
C4 U1 C17 96.3(3) . .
C4 U1 C18 105.5(3) . .
C4 U1 C27 115.6(3) . .
C4 U1 C28 87.1(3) . .
C4 U1 C29 75.3(3) . .
C4 U1 C30 97.3(3) . .
C4 U1 C31 124.3(3) . .
C5 U1 C1 29.3(3) . .
C5 U1 C2 47.6(3) . .
C5 U1 C3 48.9(3) . .
C5 U1 C14 141.1(3) . .
C5 U1 C15 168.0(3) . .
C5 U1 C16 147.4(3) . .
C5 U1 C17 123.9(3) . .
C5 U1 C27 98.0(3) . .
C5 U1 C28 73.0(3) . .
C5 U1 C29 76.1(3) . .
C5 U1 C30 105.6(3) . .
C5 U1 C31 120.5(3) . .
C14 U1 C15 28.8(2) . .
C16 U1 C14 48.5(3) . .
C16 U1 C15 28.5(2) . .
C17 U1 C1 114.8(3) . .
C17 U1 C2 86.8(3) . .
C17 U1 C3 75.3(3) . .
C17 U1 C14 48.8(3) . .
C17 U1 C15 46.8(3) . .
C17 U1 C16 28.7(3) . .
C17 U1 C27 133.5(3) . .
C17 U1 C28 144.3(3) . .
C17 U1 C29 118.8(3) . .
C17 U1 C30 96.3(3) . .
C17 U1 C31 104.4(3) . .
C18 U1 C1 98.5(3) . .
C18 U1 C2 73.8(3) . .
C18 U1 C3 76.8(3) . .
C18 U1 C5 120.9(3) . .
C18 U1 C14 29.2(3) . .
C18 U1 C15 47.1(3) . .
C18 U1 C16 48.7(3) . .
C18 U1 C17 30.4(3) . .
C18 U1 C27 138.6(3) . .
C18 U1 C28 166.1(3) . .
C18 U1 C29 148.9(3) . .
C18 U1 C30 122.6(3) . .
C18 U1 C31 118.4(3) . .
C27 U1 C1 111.6(3) . .
C27 U1 C14 110.1(3) . .
C27 U1 C15 93.6(3) . .
C27 U1 C16 104.8(3) . .
C27 U1 C28 28.5(3) . .
C27 U1 C29 48.2(3) . .
C28 U1 C1 94.2(3) . .
C28 U1 C14 138.6(3) . .
C28 U1 C15 119.0(3) . .
C28 U1 C16 120.5(3) . .
C28 U1 C29 28.4(2) . .
C29 U1 C14 142.8(3) . .
C29 U1 C15 114.4(3) . .
C29 U1 C16 102.3(3) . .
C30 U1 C1 134.4(3) . .
C30 U1 C2 145.3(3) . .
C30 U1 C3 119.6(3) . .
C30 U1 C14 113.0(3) . .
C30 U1 C15 84.3(3) . .
C30 U1 C16 74.0(3) . .
C30 U1 C27 49.3(3) . .
C30 U1 C28 48.1(3) . .
C30 U1 C29 30.3(3) . .
C30 U1 C31 30.4(3) . .
C31 U1 C1 140.5(3) . .
C31 U1 C2 167.8(3) . .
C31 U1 C3 149.9(3) . .
C31 U1 C14 96.0(3) . .
C31 U1 C15 71.5(3) . .
C31 U1 C16 76.0(3) . .
C31 U1 C27 29.7(3) . .
C31 U1 C28 47.9(3) . .
C31 U1 C29 49.4(3) . .
C2 C1 U1 75.4(6) . .
C2 C1 C5 106.6(9) . .
C2 C1 C6 130.3(9) . .
C5 C1 U1 69.1(6) . .
C5 C1 C6 120.4(9) . .
C6 C1 U1 134.2(7) . .
U1 C2 H2 115.1 . .
C1 C2 U1 76.6(6) . .
C1 C2 H2 124.3 . .
C1 C2 C3 111.4(10) . .
C3 C2 U1 75.8(6) . .
C3 C2 H2 124.3 . .
C2 C3 U1 75.8(6) . .
C2 C3 C4 106.6(9) . .
C2 C3 C10 127.2(9) . .
C4 C3 U1 68.6(5) . .
C4 C3 C10 122.6(9) . .
C10 C3 U1 137.2(7) . .
U1 C4 H4 109.3 . .
C3 C4 U1 81.8(6) . .
C3 C4 H4 126.5 . .
C3 C4 C5 106.9(9) . .
C5 C4 U1 75.4(6) . .
C5 C4 H4 126.5 . .
U1 C5 H5 111.4 . .
C1 C5 U1 81.6(6) . .
C1 C5 C4 108.0(8) . .
C1 C5 H5 126.0 . .
C4 C5 U1 73.5(6) . .
C4 C5 H5 126.0 . .
C1 C6 C9 104.5(9) . .
C7 C6 C1 113.9(10) . .
C7 C6 C8 111.3(10) . .
C7 C6 C9 109.7(10) . .
C8 C6 C1 110.2(10) . .
C8 C6 C9 106.9(11) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C3 111.5(8) . .
C12 C10 C3 105.3(8) . .
C12 C10 C11 108.3(9) . .
C13 C10 C3 111.9(8) . .
C13 C10 C11 110.2(8) . .
C13 C10 C12 109.5(9) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 U1 75.9(6) . .
C15 C14 C19 126.1(9) . .
C18 C14 U1 68.5(5) . .
C18 C14 C15 103.6(9) . .
C18 C14 C19 126.8(9) . .
C19 C14 U1 135.7(6) . .
U1 C15 H15 117.0 . .
C14 C15 U1 75.4(6) . .
C14 C15 H15 123.9 . .
C16 C15 U1 75.3(5) . .
C16 C15 C14 112.2(9) . .
C16 C15 H15 123.9 . .
C15 C16 U1 76.2(5) . .
C15 C16 C23 126.4(9) . .
C17 C16 U1 69.1(5) . .
C17 C16 C15 104.8(8) . .
C17 C16 C23 124.6(8) . .
C23 C16 U1 136.8(6) . .
U1 C17 H17 110.5 . .
C16 C17 U1 82.2(5) . .
C16 C17 H17 125.1 . .
C16 C17 C18 109.9(9) . .
C18 C17 U1 74.5(5) . .
C18 C17 H17 125.1 . .
U1 C18 H18 109.8 . .
C14 C18 U1 82.3(5) . .
C14 C18 C17 109.4(9) . .
C14 C18 H18 125.3 . .
C17 C18 U1 75.1(5) . .
C17 C18 H18 125.3 . .
C14 C19 C20 113.3(10) . .
C14 C19 C21 114.2(8) . .
C14 C19 C22 105.9(8) . .
C20 C19 C21 109.8(9) . .
C22 C19 C20 106.8(8) . .
C22 C19 C21 106.4(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C16 C23 C25 105.7(7) . .
C24 C23 C16 113.7(8) . .
C24 C23 C25 106.6(8) . .
C26 C23 C16 112.5(8) . .
C26 C23 C24 110.7(8) . .
C26 C23 C25 107.2(8) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 U1 75.8(5) . .
C28 C27 C31 105.7(9) . .
C28 C27 C32 128.9(9) . .
C31 C27 U1 70.0(5) . .
C31 C27 C32 122.7(9) . .
C32 C27 U1 132.9(6) . .
U1 C28 H28 116.1 . .
C27 C28 U1 75.6(5) . .
C27 C28 H28 123.8 . .
C29 C28 U1 76.1(5) . .
C29 C28 C27 112.4(9) . .
C29 C28 H28 123.8 . .
C28 C29 U1 75.6(5) . .
C28 C29 C30 105.0(9) . .
C28 C29 C36 128.9(8) . .
C30 C29 U1 69.1(5) . .
C30 C29 C36 122.3(9) . .
C36 C29 U1 136.4(6) . .
U1 C30 H30 110.8 . .
C29 C30 U1 80.6(5) . .
C29 C30 H30 126.0 . .
C31 C30 U1 75.2(5) . .
C31 C30 C29 108.0(8) . .
C31 C30 H30 126.0 . .
U1 C31 H31 112.1 . .
C27 C31 U1 80.3(5) . .
C27 C31 H31 125.7 . .
C30 C31 U1 74.4(5) . .
C30 C31 C27 108.6(9) . .
C30 C31 H31 125.7 . .
C27 C32 C33 115.6(8) . .
C27 C32 C34 111.8(9) . .
C27 C32 C35 105.8(8) . .
C33 C32 C34 109.5(9) . .
C33 C32 C35 107.5(9) . .
C34 C32 C35 106.2(8) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C29 C36 C37 112.3(8) . .
C29 C36 C38 107.6(8) . .
C29 C36 C39 111.9(8) . .
C38 C36 C37 106.7(7) . .
C38 C36 C39 109.0(8) . .
C39 C36 C37 109.0(8) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U2 Cl2 2.605(3) .
U2 C40 2.884(9) .
U2 C41 2.896(9) .
U2 C42 2.874(9) .
U2 C43 2.683(9) .
U2 C44 2.684(9) .
U2 C53 2.868(10) .
U2 C54 2.871(9) .
U2 C55 2.865(10) .
U2 C56 2.701(10) .
U2 C57 2.690(10) .
U2 C66 2.897(10) .
U2 C67 2.905(10) .
U2 C68 2.877(10) .
U2 C69 2.690(10) .
U2 C70 2.700(10) .
C40 C41 1.401(12) .
C40 C44 1.412(13) .
C40 C45 1.530(12) .
C41 H41 0.9300 .
C41 C42 1.411(12) .
C42 C43 1.428(13) .
C42 C49 1.496(13) .
C43 H43 0.9300 .
C43 C44 1.414(13) .
C44 H44 0.9300 .
C45 C46 1.534(14) .
C45 C47 1.552(14) .
C45 C48 1.499(14) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.521(13) .
C49 C51 1.561(13) .
C49 C52 1.510(13) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.370(13) .
C53 C57 1.406(13) .
C53 C58 1.532(13) .
C54 H54 0.9300 .
C54 C55 1.436(13) .
C55 C56 1.435(13) .
C55 C62 1.528(13) .
C56 H56 0.9300 .
C56 C57 1.400(13) .
C57 H57 0.9300 .
C58 C59 1.540(14) .
C58 C60 1.514(15) .
C58 C61 1.543(14) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 C63 1.493(14) .
C62 C64 1.541(13) .
C62 C65 1.524(13) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 C67 1.391(12) .
C66 C70 1.411(13) .
C66 C71 1.523(14) .
C67 H67 0.9300 .
C67 C68 1.422(13) .
C68 C69 1.422(13) .
C68 C75 1.528(13) .
C69 H69 0.9300 .
C69 C70 1.450(12) .
C70 H70 0.9300 .
C71 C72 1.523(16) .
C71 C73 1.528(17) .
C71 C74 1.541(16) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 C76 1.486(13) .
C75 C77 1.544(13) .
C75 C78 1.522(13) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
U1 Cl1 2.599(2) .
U1 C1 2.855(10) .
U1 C2 2.841(9) .
U1 C3 2.840(10) .
U1 C4 2.671(10) .
U1 C5 2.695(10) .
U1 C14 2.868(9) .
U1 C15 2.874(10) .
U1 C16 2.863(9) .
U1 C17 2.700(9) .
U1 C18 2.692(9) .
U1 C27 2.848(8) .
U1 C28 2.850(8) .
U1 C29 2.856(9) .
U1 C30 2.704(9) .
U1 C31 2.714(9) .
C1 C2 1.378(12) .
C1 C5 1.411(13) .
C1 C6 1.529(14) .
C2 H2 0.9300 .
C2 C3 1.392(13) .
C3 C4 1.418(12) .
C3 C10 1.553(12) .
C4 H4 0.9300 .
C4 C5 1.439(13) .
C5 H5 0.9300 .
C6 C7 1.516(14) .
C6 C8 1.525(16) .
C6 C9 1.536(15) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.542(13) .
C10 C12 1.520(14) .
C10 C13 1.504(13) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.426(12) .
C14 C18 1.412(13) .
C14 C19 1.468(13) .
C15 H15 0.9300 .
C15 C16 1.411(11) .
C16 C17 1.388(13) .
C16 C23 1.526(12) .
C17 H17 0.9300 .
C17 C18 1.415(13) .
C18 H18 0.9300 .
C19 C20 1.541(15) .
C19 C21 1.548(13) .
C19 C22 1.539(13) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.523(13) .
C23 C25 1.535(12) .
C23 C26 1.515(13) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.404(13) .
C27 C31 1.434(12) .
C27 C32 1.508(13) .
C28 H28 0.9300 .
C28 C29 1.399(12) .
C29 C30 1.458(12) .
C29 C36 1.511(12) .
C30 H30 0.9300 .
C30 C31 1.422(12) .
C31 H31 0.9300 .
C32 C33 1.509(13) .
C32 C34 1.524(14) .
C32 C35 1.552(13) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.539(13) .
C36 C38 1.516(12) .
C36 C39 1.521(12) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
U2 C40 C41 C42 66.9(6) . . . .
U2 C40 C44 C43 -71.3(6) . . . .
U2 C40 C45 C46 74.5(12) . . . .
U2 C40 C45 C47 -169.9(8) . . . .
U2 C40 C45 C48 -52.5(13) . . . .
U2 C41 C42 C43 62.4(6) . . . .
U2 C41 C42 C49 -140.2(9) . . . .
U2 C42 C43 C44 71.1(6) . . . .
U2 C42 C49 C50 -71.1(12) . . . .
U2 C42 C49 C51 171.9(7) . . . .
U2 C42 C49 C52 55.0(13) . . . .
U2 C43 C44 C40 77.2(7) . . . .
U2 C53 C54 C55 67.3(7) . . . .
U2 C53 C57 C56 -71.6(7) . . . .
U2 C53 C58 C59 -55.6(14) . . . .
U2 C53 C58 C60 70.3(13) . . . .
U2 C53 C58 C61 -172.0(8) . . . .
U2 C54 C55 C56 63.7(6) . . . .
U2 C54 C55 C62 -138.5(11) . . . .
U2 C55 C56 C57 70.3(7) . . . .
U2 C55 C62 C63 -70.7(13) . . . .
U2 C55 C62 C64 170.7(8) . . . .
U2 C55 C62 C65 56.0(14) . . . .
U2 C56 C57 C53 76.4(8) . . . .
U2 C66 C67 C68 67.0(7) . . . .
U2 C66 C70 C69 -70.7(7) . . . .
U2 C66 C71 C72 -54.2(16) . . . .
U2 C66 C71 C73 71.5(13) . . . .
U2 C66 C71 C74 -172.4(8) . . . .
U2 C67 C68 C69 62.3(7) . . . .
U2 C67 C68 C75 -138.7(10) . . . .
U2 C68 C69 C70 71.4(7) . . . .
U2 C68 C75 C76 -70.6(13) . . . .
U2 C68 C75 C77 172.6(8) . . . .
U2 C68 C75 C78 57.1(13) . . . .
U2 C69 C70 C66 77.2(8) . . . .
C40 C41 C42 U2 -67.3(7) . . . .
C40 C41 C42 C43 -4.9(10) . . . .
C40 C41 C42 C49 152.5(9) . . . .
C41 C40 C44 U2 67.8(6) . . . .
C41 C40 C44 C43 -3.5(10) . . . .
C41 C40 C45 C46 -35.6(14) . . . .
C41 C40 C45 C47 80.0(12) . . . .
C41 C40 C45 C48 -162.6(9) . . . .
C41 C42 C43 U2 -68.6(6) . . . .
C41 C42 C43 C44 2.5(10) . . . .
C41 C42 C49 C50 42.3(13) . . . .
C41 C42 C49 C51 -74.6(12) . . . .
C41 C42 C49 C52 168.5(9) . . . .
C42 C43 C44 U2 -76.6(6) . . . .
C42 C43 C44 C40 0.6(11) . . . .
C43 C42 C49 C50 -164.2(9) . . . .
C43 C42 C49 C51 78.9(12) . . . .
C43 C42 C49 C52 -38.0(13) . . . .
C44 C40 C41 U2 -61.7(6) . . . .
C44 C40 C41 C42 5.3(10) . . . .
C44 C40 C45 C46 165.3(9) . . . .
C44 C40 C45 C47 -79.1(12) . . . .
C44 C40 C45 C48 38.3(14) . . . .
C45 C40 C41 U2 136.3(10) . . . .
C45 C40 C41 C42 -156.8(9) . . . .
C45 C40 C44 U2 -129.3(9) . . . .
C45 C40 C44 C43 159.4(9) . . . .
C49 C42 C43 U2 133.0(9) . . . .
C49 C42 C43 C44 -155.9(9) . . . .
C53 C54 C55 U2 -67.8(8) . . . .
C53 C54 C55 C56 -4.1(12) . . . .
C53 C54 C55 C62 153.7(10) . . . .
C54 C53 C57 U2 67.9(8) . . . .
C54 C53 C57 C56 -3.7(12) . . . .
C54 C53 C58 C59 -163.7(11) . . . .
C54 C53 C58 C60 -37.8(15) . . . .
C54 C53 C58 C61 79.8(14) . . . .
C54 C55 C56 U2 -68.7(7) . . . .
C54 C55 C56 C57 1.6(11) . . . .
C54 C55 C62 C63 39.7(15) . . . .
C54 C55 C62 C64 -78.9(13) . . . .
C54 C55 C62 C65 166.4(10) . . . .
C55 C56 C57 U2 -75.1(7) . . . .
C55 C56 C57 C53 1.2(12) . . . .
C56 C55 C62 C63 -167.3(9) . . . .
C56 C55 C62 C64 74.1(12) . . . .
C56 C55 C62 C65 -40.6(14) . . . .
C57 C53 C54 U2 -62.4(7) . . . .
C57 C53 C54 C55 4.9(12) . . . .
C57 C53 C58 C59 37.5(15) . . . .
C57 C53 C58 C60 163.4(10) . . . .
C57 C53 C58 C61 -78.9(13) . . . .
C58 C53 C54 U2 135.5(11) . . . .
C58 C53 C54 C55 -157.2(10) . . . .
C58 C53 C57 U2 -129.7(10) . . . .
C58 C53 C57 C56 158.7(10) . . . .
C62 C55 C56 U2 133.1(9) . . . .
C62 C55 C56 C57 -156.5(9) . . . .
C66 C67 C68 U2 -67.7(8) . . . .
C66 C67 C68 C69 -5.4(12) . . . .
C66 C67 C68 C75 153.6(10) . . . .
C67 C66 C70 U2 67.1(8) . . . .
C67 C66 C70 C69 -3.6(12) . . . .
C67 C66 C71 C72 -162.1(12) . . . .
C67 C66 C71 C73 -36.3(17) . . . .
C67 C66 C71 C74 79.8(15) . . . .
C67 C68 C69 U2 -68.5(7) . . . .
C67 C68 C69 C70 2.9(11) . . . .
C67 C68 C75 C76 39.8(14) . . . .
C67 C68 C75 C77 -77.0(12) . . . .
C67 C68 C75 C78 167.5(10) . . . .
C68 C69 C70 U2 -76.9(7) . . . .
C68 C69 C70 C66 0.4(12) . . . .
C69 C68 C75 C76 -165.2(10) . . . .
C69 C68 C75 C77 78.0(12) . . . .
C69 C68 C75 C78 -37.5(14) . . . .
C70 C66 C67 U2 -61.3(7) . . . .
C70 C66 C67 C68 5.6(12) . . . .
C70 C66 C71 C72 36.1(17) . . . .
C70 C66 C71 C73 161.8(11) . . . .
C70 C66 C71 C74 -82.1(14) . . . .
C71 C66 C67 U2 134.4(12) . . . .
C71 C66 C67 C68 -158.7(11) . . . .
C71 C66 C70 U2 -127.9(11) . . . .
C71 C66 C70 C69 161.3(10) . . . .
C75 C68 C69 U2 132.5(9) . . . .
C75 C68 C69 C70 -156.1(9) . . . .
U1 C1 C2 C3 68.6(8) . . . .
U1 C1 C5 C4 -69.5(7) . . . .
U1 C1 C6 C7 -53.0(15) . . . .
U1 C1 C6 C8 72.9(12) . . . .
U1 C1 C6 C9 -172.6(8) . . . .
U1 C2 C3 C4 62.1(7) . . . .
U1 C2 C3 C10 -139.4(10) . . . .
U1 C3 C4 C5 71.9(7) . . . .
U1 C3 C10 C11 -69.8(12) . . . .
U1 C3 C10 C12 173.0(8) . . . .
U1 C3 C10 C13 54.1(13) . . . .
U1 C4 C5 C1 75.2(8) . . . .
U1 C14 C15 C16 67.1(7) . . . .
U1 C14 C18 C17 -71.1(7) . . . .
U1 C14 C19 C20 -58.1(12) . . . .
U1 C14 C19 C21 68.5(13) . . . .
U1 C14 C19 C22 -174.8(7) . . . .
U1 C15 C16 C17 63.6(6) . . . .
U1 C15 C16 C23 -138.7(8) . . . .
U1 C16 C17 C18 70.4(7) . . . .
U1 C16 C23 C24 -73.0(11) . . . .
U1 C16 C23 C25 170.4(7) . . . .
U1 C16 C23 C26 53.8(12) . . . .
U1 C17 C18 C14 76.1(7) . . . .
U1 C27 C28 C29 68.0(7) . . . .
U1 C27 C31 C30 -69.8(6) . . . .
U1 C27 C32 C33 -53.4(13) . . . .
U1 C27 C32 C34 72.7(11) . . . .
U1 C27 C32 C35 -172.1(7) . . . .
U1 C28 C29 C30 63.2(6) . . . .
U1 C28 C29 C36 -138.8(10) . . . .
U1 C29 C30 C31 71.0(6) . . . .
U1 C29 C36 C37 -70.0(11) . . . .
U1 C29 C36 C38 172.8(7) . . . .
U1 C29 C36 C39 53.0(13) . . . .
U1 C30 C31 C27 73.8(6) . . . .
C1 C2 C3 U1 -69.1(8) . . . .
C1 C2 C3 C4 -7.0(12) . . . .
C1 C2 C3 C10 151.5(10) . . . .
C2 C1 C5 U1 66.7(8) . . . .
C2 C1 C5 C4 -2.8(12) . . . .
C2 C1 C6 C7 -164.4(12) . . . .
C2 C1 C6 C8 -38.5(16) . . . .
C2 C1 C6 C9 76.0(16) . . . .
C2 C3 C4 U1 -67.0(7) . . . .
C2 C3 C4 C5 5.0(11) . . . .
C2 C3 C10 C11 41.7(14) . . . .
C2 C3 C10 C12 -75.5(13) . . . .
C2 C3 C10 C13 165.7(10) . . . .
C3 C4 C5 U1 -76.5(7) . . . .
C3 C4 C5 C1 -1.4(12) . . . .
C4 C3 C10 C11 -162.8(9) . . . .
C4 C3 C10 C12 80.0(12) . . . .
C4 C3 C10 C13 -38.9(14) . . . .
C5 C1 C2 U1 -62.5(7) . . . .
C5 C1 C2 C3 6.2(12) . . . .
C5 C1 C6 C7 36.7(16) . . . .
C5 C1 C6 C8 162.5(10) . . . .
C5 C1 C6 C9 -82.9(12) . . . .
C6 C1 C2 U1 136.4(12) . . . .
C6 C1 C2 C3 -155.0(11) . . . .
C6 C1 C5 U1 -129.9(9) . . . .
C6 C1 C5 C4 160.6(9) . . . .
C10 C3 C4 U1 133.2(9) . . . .
C10 C3 C4 C5 -154.8(9) . . . .
C14 C15 C16 U1 -67.1(7) . . . .
C14 C15 C16 C17 -3.6(10) . . . .
C14 C15 C16 C23 154.2(8) . . . .
C15 C14 C18 U1 68.6(6) . . . .
C15 C14 C18 C17 -2.6(10) . . . .
C15 C14 C19 C20 -166.4(9) . . . .
C15 C14 C19 C21 -39.8(14) . . . .
C15 C14 C19 C22 76.9(12) . . . .
C15 C16 C17 U1 -68.6(6) . . . .
C15 C16 C17 C18 1.8(10) . . . .
C15 C16 C23 C24 37.6(12) . . . .
C15 C16 C23 C25 -79.0(11) . . . .
C15 C16 C23 C26 164.4(8) . . . .
C16 C17 C18 U1 -75.5(7) . . . .
C16 C17 C18 C14 0.5(11) . . . .
C17 C16 C23 C24 -168.9(9) . . . .
C17 C16 C23 C25 74.6(12) . . . .
C17 C16 C23 C26 -42.0(12) . . . .
C18 C14 C15 U1 -63.3(6) . . . .
C18 C14 C15 C16 3.8(10) . . . .
C18 C14 C19 C20 38.3(13) . . . .
C18 C14 C19 C21 164.9(10) . . . .
C18 C14 C19 C22 -78.4(13) . . . .
C19 C14 C15 U1 136.9(9) . . . .
C19 C14 C15 C16 -156.0(9) . . . .
C19 C14 C18 U1 -131.8(9) . . . .
C19 C14 C18 C17 157.1(9) . . . .
C23 C16 C17 U1 133.2(8) . . . .
C23 C16 C17 C18 -156.4(8) . . . .
C27 C28 C29 U1 -67.7(7) . . . .
C27 C28 C29 C30 -4.5(10) . . . .
C27 C28 C29 C36 153.5(9) . . . .
C28 C27 C31 U1 68.1(6) . . . .
C28 C27 C31 C30 -1.7(10) . . . .
C28 C27 C32 C33 -162.1(10) . . . .
C28 C27 C32 C34 -36.1(14) . . . .
C28 C27 C32 C35 79.1(13) . . . .
C28 C29 C30 U1 -67.7(6) . . . .
C28 C29 C30 C31 3.2(10) . . . .
C28 C29 C36 C37 42.4(13) . . . .
C28 C29 C36 C38 -74.8(13) . . . .
C28 C29 C36 C39 165.4(9) . . . .
C29 C30 C31 U1 -74.8(6) . . . .
C29 C30 C31 C27 -1.0(10) . . . .
C30 C29 C36 C37 -163.0(8) . . . .
C30 C29 C36 C38 79.9(11) . . . .
C30 C29 C36 C39 -39.9(12) . . . .
C31 C27 C28 U1 -64.0(6) . . . .
C31 C27 C28 C29 3.9(10) . . . .
C31 C27 C32 C33 39.0(13) . . . .
C31 C27 C32 C34 165.1(8) . . . .
C31 C27 C32 C35 -79.7(11) . . . .
C32 C27 C28 U1 134.4(10) . . . .
C32 C27 C28 C29 -157.7(9) . . . .
C32 C27 C31 U1 -128.9(8) . . . .
C32 C27 C31 C30 161.4(8) . . . .
C36 C29 C30 U1 132.5(8) . . . .
C36 C29 C30 C31 -156.6(8) . . . .
