#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317313.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_4317313
loop_
_publ_author_name
'Massimo Cametti'
'Laura Ilander'
'Arto Valkonen'
'Martin Nieger'
'Maija Nissinen'
'Elisa Nauha'
'Kari Rissanen'
_publ_section_title
;
 Non-Centrosymmetric Tetrameric Assemblies of Tetramethylammonium Halides
 with Uranyl Salophen Complexes in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11473
_journal_page_last               11484
_journal_paper_doi               10.1021/ic101547r
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H24 Cl N2 O6 S U, C4 H12 N'
_chemical_formula_sum            'C36 H36 Cl N3 O6 S U'
_chemical_formula_weight         912.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-17T11:53:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9226(2)
_cell_length_b                   18.9226(2)
_cell_length_c                   19.5451(4)
_cell_measurement_reflns_used    31034
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     6998.41(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.257976E-1
_diffrn_orient_matrix_UB_12      0.374807E-1
_diffrn_orient_matrix_UB_13      -0.260228E-1
_diffrn_orient_matrix_UB_21      -0.445603E-1
_diffrn_orient_matrix_UB_22      0.123068E-1
_diffrn_orient_matrix_UB_23      -0.247913E-1
_diffrn_orient_matrix_UB_31      -0.119017E-1
_diffrn_orient_matrix_UB_32      0.351644E-1
_diffrn_orient_matrix_UB_33      0.364134E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19105
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.824
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs2002 (Sheldrick, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                5507
_reflns_number_total             6060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101547r_si_005.cif
_cod_data_source_block           7(TMA)Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C36 H36 Cl N3 O6 S U '
_cod_database_code               4317313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.893282(10) 0.351136(11) 0.446148(12) 0.02567(7) Uani 1 1 d . . .
Cl1 Cl 0.78590(8) 0.40284(8) 0.36969(9) 0.0390(4) Uani 1 1 d . . .
S3 S 1.17066(8) 0.30023(9) 0.55814(12) 0.0478(4) Uani 1 1 d . . .
O1 O 0.9553(2) 0.4007(2) 0.3973(2) 0.0324(10) Uani 1 1 d . . .
O2 O 0.8365(2) 0.2972(2) 0.4969(2) 0.0335(10) Uani 1 1 d . . .
O9 O 0.8621(2) 0.4473(2) 0.5083(2) 0.0350(10) Uani 1 1 d . . .
O14 O 0.7942(2) 0.2052(3) 0.2902(3) 0.0500(13) Uani 1 1 d . . .
O25 O 0.8929(2) 0.2663(2) 0.3646(2) 0.0326(10) Uani 1 1 d . . .
O30 O 0.7505(2) 0.5246(2) 0.5348(2) 0.0365(11) Uani 1 1 d . . .
N6 N 0.9906(2) 0.2560(2) 0.4675(3) 0.0331(13) Uani 1 1 d . . .
N22 N 0.9745(2) 0.3700(2) 0.5548(3) 0.0303(11) Uani 1 1 d . . .
N38 N 0.8535(2) 0.5981(2) 0.3349(2) 0.0279(9) Uani 1 1 d . . .
C1 C 1.0416(3) 0.3362(3) 0.5504(4) 0.0333(13) Uani 1 1 d . . .
C2 C 1.1042(3) 0.3545(4) 0.5831(4) 0.0405(17) Uani 1 1 d . . .
H2 H 1.109 0.392 0.615 0.049 Uiso 1 1 calc R . .
C4 C 1.1169(4) 0.2536(4) 0.5060(4) 0.0414(17) Uani 1 1 d . . .
H4 H 1.1322 0.2141 0.4798 0.05 Uiso 1 1 calc R . .
C5 C 1.0496(3) 0.2784(3) 0.5054(4) 0.0347(15) Uani 1 1 d . . .
C7 C 0.9860(3) 0.1890(3) 0.4512(4) 0.0386(15) Uani 1 1 d . . .
H7 H 1.0217 0.1587 0.4689 0.046 Uiso 1 1 calc R . .
C8 C 0.9327(3) 0.1566(3) 0.4095(4) 0.0403(17) Uani 1 1 d . . .
C9 C 0.8876(3) 0.1975(3) 0.3680(4) 0.0388(17) Uani 1 1 d . . .
C10 C 0.8363(4) 0.1622(4) 0.3285(4) 0.0418(17) Uani 1 1 d . . .
C11 C 0.8308(5) 0.0888(4) 0.3322(5) 0.059(2) Uani 1 1 d . . .
H11 H 0.7956 0.0651 0.3063 0.071 Uiso 1 1 calc R . .
C12 C 0.8753(5) 0.0510(4) 0.3726(5) 0.063(2) Uani 1 1 d . . .
H12 H 0.8706 0.001 0.3745 0.076 Uiso 1 1 calc R . .
C13 C 0.9259(5) 0.0829(4) 0.4103(5) 0.059(2) Uani 1 1 d . . .
H13 H 0.9571 0.0553 0.4374 0.07 Uiso 1 1 calc R . .
C15 C 0.7327(4) 0.1783(4) 0.2547(4) 0.060(2) Uani 1 1 d . . .
H15A H 0.7018 0.152 0.2867 0.072 Uiso 1 1 calc R . .
H15B H 0.747 0.1461 0.2173 0.072 Uiso 1 1 calc R . .
C16 C 0.6952(4) 0.2401(4) 0.2269(4) 0.053(2) Uani 1 1 d . . .
C17 C 0.6687(3) 0.2411(4) 0.1607(5) 0.055(2) Uani 1 1 d . . .
H17 H 0.6742 0.2006 0.1324 0.066 Uiso 1 1 calc R . .
C18 C 0.6352(4) 0.2990(5) 0.1359(5) 0.068(3) Uani 1 1 d . . .
H18 H 0.6151 0.2971 0.0914 0.082 Uiso 1 1 calc R . .
C19 C 0.6295(4) 0.3600(5) 0.1730(6) 0.079(3) Uani 1 1 d . . .
H19 H 0.6096 0.4013 0.1533 0.095 Uiso 1 1 calc R . .
C20 C 0.6537(4) 0.3604(5) 0.2405(6) 0.070(3) Uani 1 1 d . . .
H20 H 0.6483 0.4015 0.268 0.084 Uiso 1 1 calc R . .
C21 C 0.6856(4) 0.3004(5) 0.2671(5) 0.064(2) Uani 1 1 d . . .
H21 H 0.7011 0.3003 0.3134 0.077 Uiso 1 1 calc R . .
C23 C 0.9591(3) 0.4024(3) 0.6108(4) 0.0333(15) Uani 1 1 d . . .
H23 H 0.9927 0.3987 0.6468 0.04 Uiso 1 1 calc R . .
C24 C 0.8968(3) 0.4435(3) 0.6252(3) 0.0300(14) Uani 1 1 d . . .
C25 C 0.8505(3) 0.4633(3) 0.5719(3) 0.0301(15) Uani 1 1 d . . .
C26 C 0.7909(3) 0.5064(3) 0.5896(3) 0.0332(14) Uani 1 1 d . . .
C27 C 0.7792(4) 0.5260(3) 0.6568(4) 0.0400(16) Uani 1 1 d . . .
H27 H 0.739 0.554 0.6677 0.048 Uiso 1 1 calc R . .
C28 C 0.8247(4) 0.5058(3) 0.7084(4) 0.0384(16) Uani 1 1 d . . .
H28 H 0.8156 0.5192 0.7544 0.046 Uiso 1 1 calc R . .
C29 C 0.8832(4) 0.4663(3) 0.6927(4) 0.0396(16) Uani 1 1 d . . .
H29 H 0.9154 0.454 0.7281 0.047 Uiso 1 1 calc R . .
C31 C 0.6869(3) 0.5658(3) 0.5483(4) 0.0405(15) Uani 1 1 d . . .
H31A H 0.6989 0.6102 0.5724 0.049 Uiso 1 1 calc R . .
H31B H 0.6536 0.5384 0.577 0.049 Uiso 1 1 calc R . .
C32 C 0.6548(4) 0.5813(4) 0.4810(4) 0.0467(18) Uani 1 1 d . . .
C33 C 0.6463(4) 0.6508(4) 0.4607(5) 0.054(2) Uani 1 1 d . . .
H33 H 0.6612 0.6883 0.4895 0.064 Uiso 1 1 calc R . .
C34 C 0.6159(5) 0.6648(5) 0.3984(6) 0.074(3) Uani 1 1 d . . .
H34 H 0.6103 0.7126 0.3845 0.089 Uiso 1 1 calc R . .
C35 C 0.5931(4) 0.6117(6) 0.3553(5) 0.076(3) Uani 1 1 d . . .
H35 H 0.572 0.6227 0.3125 0.091 Uiso 1 1 calc R . .
C36 C 0.6017(4) 0.5414(6) 0.3757(5) 0.069(3) Uani 1 1 d . . .
H36 H 0.5861 0.5039 0.3471 0.083 Uiso 1 1 calc R . .
C37 C 0.6334(4) 0.5271(4) 0.4384(5) 0.058(2) Uani 1 1 d . . .
H37 H 0.6405 0.4794 0.4521 0.07 Uiso 1 1 calc R . .
C39 C 0.8576(4) 0.5807(3) 0.4088(3) 0.0381(16) Uani 1 1 d . . .
H39A H 0.9069 0.5834 0.424 0.057 Uiso 1 1 calc R . .
H39B H 0.8396 0.5327 0.4163 0.057 Uiso 1 1 calc R . .
H39C H 0.829 0.6144 0.4349 0.057 Uiso 1 1 calc R . .
C40 C 0.8953(4) 0.5451(3) 0.2962(4) 0.0403(17) Uani 1 1 d . . .
H40A H 0.945 0.548 0.31 0.06 Uiso 1 1 calc R . .
H40B H 0.8914 0.5547 0.2471 0.06 Uiso 1 1 calc R . .
H40C H 0.8772 0.4976 0.3059 0.06 Uiso 1 1 calc R . .
C41 C 0.8831(4) 0.6706(3) 0.3219(4) 0.0462(19) Uani 1 1 d . . .
H41A H 0.9326 0.6721 0.3364 0.069 Uiso 1 1 calc R . .
H41B H 0.8559 0.7056 0.348 0.069 Uiso 1 1 calc R . .
H41C H 0.88 0.6815 0.273 0.069 Uiso 1 1 calc R . .
C42 C 0.7785(3) 0.5936(4) 0.3136(4) 0.051(2) Uani 1 1 d . . .
H42A H 0.7507 0.6285 0.3392 0.077 Uiso 1 1 calc R . .
H42B H 0.7604 0.5461 0.3232 0.077 Uiso 1 1 calc R . .
H42C H 0.7747 0.6033 0.2645 0.077 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
U U -9.6767 9.6646 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
_geom_angle_publ_flag
O1 U1 O2 175.7(2) . . ?
O1 U1 O25 89.93(17) . . ?
O2 U1 O25 89.06(17) . . ?
O1 U1 O9 92.06(18) . . ?
O2 U1 O9 90.24(17) . . ?
O25 U1 O9 161.24(15) . . ?
O1 U1 N6 89.09(17) . . ?
O2 U1 N6 86.67(17) . . ?
O25 U1 N6 67.98(16) . . ?
O9 U1 N6 130.69(16) . . ?
O1 U1 N22 88.66(18) . . ?
O2 U1 N22 88.90(18) . . ?
O25 U1 N22 131.52(14) . . ?
O9 U1 N22 67.21(15) . . ?
N6 U1 N22 63.54(15) . . ?
O1 U1 Cl1 90.47(14) . . ?
O2 U1 Cl1 93.52(14) . . ?
O25 U1 Cl1 82.27(11) . . ?
O9 U1 Cl1 79.06(11) . . ?
N6 U1 Cl1 150.24(12) . . ?
N22 U1 Cl1 146.20(10) . . ?
C4 S3 C2 92.5(3) . . ?
C25 O9 U1 138.1(4) . . ?
C10 O14 C15 121.6(6) . . ?
C9 O25 U1 132.2(4) . . ?
C26 O30 C31 117.3(5) . . ?
C7 N6 C5 118.1(5) . . ?
C7 N6 U1 125.6(4) . . ?
C5 N6 U1 116.0(4) . . ?
C23 N22 C1 117.7(6) . . ?
C23 N22 U1 128.0(4) . . ?
C1 N22 U1 114.2(4) . . ?
C42 N38 C40 109.3(5) . . ?
C42 N38 C39 108.1(5) . . ?
C40 N38 C39 108.5(5) . . ?
C42 N38 C41 111.2(5) . . ?
C40 N38 C41 109.4(5) . . ?
C39 N38 C41 110.3(5) . . ?
C2 C1 C5 112.8(5) . . ?
C2 C1 N22 128.4(6) . . ?
C5 C1 N22 118.7(6) . . ?
C1 C2 S3 110.4(5) . . ?
C1 C2 H2 124.8 . . ?
S3 C2 H2 124.8 . . ?
C5 C4 S3 112.9(6) . . ?
C5 C4 H4 123.6 . . ?
S3 C4 H4 123.6 . . ?
C4 C5 N6 130.2(6) . . ?
C4 C5 C1 111.4(6) . . ?
N6 C5 C1 118.4(5) . . ?
N6 C7 C8 126.7(6) . . ?
N6 C7 H7 116.6 . . ?
C8 C7 H7 116.6 . . ?
C13 C8 C9 119.9(7) . . ?
C13 C8 C7 118.9(7) . . ?
C9 C8 C7 121.2(6) . . ?
O25 C9 C8 122.0(6) . . ?
O25 C9 C10 119.8(7) . . ?
C8 C9 C10 118.2(6) . . ?
O14 C10 C11 125.5(7) . . ?
O14 C10 C9 114.9(6) . . ?
C11 C10 C9 119.6(8) . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.3(8) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O14 C15 C16 106.6(6) . . ?
O14 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
O14 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C17 C16 C21 117.9(9) . . ?
C17 C16 C15 121.9(7) . . ?
C21 C16 C15 120.2(8) . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 122.0(10) . . ?
C17 C18 H18 119 . . ?
C19 C18 H18 119 . . ?
C18 C19 C20 118.7(10) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 120.9(9) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
N22 C23 C24 127.4(6) . . ?
N22 C23 H23 116.3 . . ?
C24 C23 H23 116.3 . . ?
C29 C24 C25 119.7(6) . . ?
C29 C24 C23 119.8(6) . . ?
C25 C24 C23 120.4(6) . . ?
O9 C25 C24 122.7(6) . . ?
O9 C25 C26 119.8(6) . . ?
C24 C25 C26 117.4(6) . . ?
O30 C26 C27 126.1(6) . . ?
O30 C26 C25 113.3(6) . . ?
C27 C26 C25 120.6(6) . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 121.5(6) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
O30 C31 C32 106.6(6) . . ?
O30 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O30 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C37 119.9(8) . . ?
C33 C32 C31 119.6(7) . . ?
C37 C32 C31 120.5(7) . . ?
C34 C33 C32 119.2(9) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.0(8) . . ?
C33 C34 H34 119 . . ?
C35 C34 H34 119 . . ?
C34 C35 C36 118.9(9) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C32 C37 C36 120.8(8) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N38 C39 H39A 109.5 . . ?
N38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N38 C40 H40A 109.5 . . ?
N38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N38 C41 H41A 109.5 . . ?
N38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N38 C42 H42A 109.5 . . ?
N38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.779(4) . ?
U1 O2 1.784(4) . ?
U1 O25 2.262(4) . ?
U1 O9 2.265(4) . ?
U1 N6 2.608(5) . ?
U1 N22 2.645(6) . ?
U1 Cl1 2.7055(16) . ?
S3 C4 1.689(8) . ?
S3 C2 1.695(7) . ?
O9 C25 1.298(8) . ?
O14 C10 1.362(9) . ?
O14 C15 1.448(9) . ?
O25 C9 1.306(7) . ?
O30 C26 1.361(8) . ?
O30 C31 1.457(7) . ?
N6 C7 1.311(7) . ?
N6 C5 1.407(8) . ?
N22 C23 1.289(9) . ?
N22 C1 1.425(7) . ?
N38 C42 1.481(8) . ?
N38 C40 1.484(7) . ?
N38 C39 1.484(8) . ?
N38 C41 1.504(7) . ?
C1 C2 1.389(9) . ?
C1 C5 1.411(9) . ?
C2 H2 0.95 . ?
C4 C5 1.358(9) . ?
C4 H4 0.95 . ?
C7 C8 1.436(10) . ?
C7 H7 0.95 . ?
C8 C13 1.399(10) . ?
C8 C9 1.408(10) . ?
C9 C10 1.409(10) . ?
C10 C11 1.395(10) . ?
C11 C12 1.358(12) . ?
C11 H11 0.95 . ?
C12 C13 1.351(12) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C15 C16 1.472(12) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.387(12) . ?
C16 C21 1.398(11) . ?
C17 C18 1.356(12) . ?
C17 H17 0.95 . ?
C18 C19 1.369(12) . ?
C18 H18 0.95 . ?
C19 C20 1.396(15) . ?
C19 H19 0.95 . ?
C20 C21 1.387(13) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C23 C24 1.440(9) . ?
C23 H23 0.95 . ?
C24 C29 1.411(9) . ?
C24 C25 1.413(8) . ?
C25 C26 1.434(9) . ?
C26 C27 1.383(10) . ?
C27 C28 1.381(10) . ?
C27 H27 0.95 . ?
C28 C29 1.370(9) . ?
C28 H28 0.95 . ?
C29 H29 0.95 . ?
C31 C32 1.477(11) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.382(10) . ?
C32 C37 1.382(12) . ?
C33 C34 1.373(13) . ?
C33 H33 0.95 . ?
C34 C35 1.381(15) . ?
C34 H34 0.95 . ?
C35 C36 1.397(13) . ?
C35 H35 0.95 . ?
C36 C37 1.392(13) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
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
_geom_torsion_publ_flag
O1 U1 O9 C25 -135.5(6) . . . . ?
O2 U1 O9 C25 40.9(6) . . . . ?
O25 U1 O9 C25 128.6(6) . . . . ?
N6 U1 O9 C25 -44.9(7) . . . . ?
N22 U1 O9 C25 -47.8(6) . . . . ?
Cl1 U1 O9 C25 134.4(6) . . . . ?
O1 U1 O25 C9 144.5(5) . . . . ?
O2 U1 O25 C9 -31.3(5) . . . . ?
O9 U1 O25 C9 -119.3(6) . . . . ?
N6 U1 O25 C9 55.5(5) . . . . ?
N22 U1 O25 C9 56.4(6) . . . . ?
Cl1 U1 O25 C9 -125.0(5) . . . . ?
O1 U1 N6 C7 -122.1(6) . . . . ?
O2 U1 N6 C7 58.5(6) . . . . ?
O25 U1 N6 C7 -31.9(5) . . . . ?
O9 U1 N6 C7 145.9(5) . . . . ?
N22 U1 N6 C7 148.9(6) . . . . ?
Cl1 U1 N6 C7 -32.8(7) . . . . ?
O1 U1 N6 C5 64.1(4) . . . . ?
O2 U1 N6 C5 -115.3(4) . . . . ?
O25 U1 N6 C5 154.4(5) . . . . ?
O9 U1 N6 C5 -27.8(5) . . . . ?
N22 U1 N6 C5 -24.9(4) . . . . ?
Cl1 U1 N6 C5 153.5(4) . . . . ?
O1 U1 N22 C23 117.9(5) . . . . ?
O2 U1 N22 C23 -65.6(5) . . . . ?
O25 U1 N22 C23 -153.4(4) . . . . ?
O9 U1 N22 C23 25.1(5) . . . . ?
N6 U1 N22 C23 -152.5(5) . . . . ?
Cl1 U1 N22 C23 29.0(6) . . . . ?
O1 U1 N22 C1 -65.8(4) . . . . ?
O2 U1 N22 C1 110.7(4) . . . . ?
O25 U1 N22 C1 23.0(4) . . . . ?
O9 U1 N22 C1 -158.6(4) . . . . ?
N6 U1 N22 C1 23.9(3) . . . . ?
Cl1 U1 N22 C1 -154.6(3) . . . . ?
C23 N22 C1 C2 -29.0(9) . . . . ?
U1 N22 C1 C2 154.2(6) . . . . ?
C23 N22 C1 C5 154.1(6) . . . . ?
U1 N22 C1 C5 -22.6(7) . . . . ?
C5 C1 C2 S3 -0.2(7) . . . . ?
N22 C1 C2 S3 -177.2(6) . . . . ?
C4 S3 C2 C1 -0.5(5) . . . . ?
C2 S3 C4 C5 1.2(6) . . . . ?
S3 C4 C5 N6 177.5(5) . . . . ?
S3 C4 C5 C1 -1.5(7) . . . . ?
C7 N6 C5 C4 31.3(10) . . . . ?
U1 N6 C5 C4 -154.5(6) . . . . ?
C7 N6 C5 C1 -149.8(6) . . . . ?
U1 N6 C5 C1 24.5(7) . . . . ?
C2 C1 C5 C4 1.1(8) . . . . ?
N22 C1 C5 C4 178.4(6) . . . . ?
C2 C1 C5 N6 -178.1(5) . . . . ?
N22 C1 C5 N6 -0.8(9) . . . . ?
C5 N6 C7 C8 -175.9(7) . . . . ?
U1 N6 C7 C8 10.5(10) . . . . ?
N6 C7 C8 C13 -165.1(7) . . . . ?
N6 C7 C8 C9 15.1(12) . . . . ?
U1 O25 C9 C8 -53.6(8) . . . . ?
U1 O25 C9 C10 127.4(6) . . . . ?
C13 C8 C9 O25 -178.7(6) . . . . ?
C7 C8 C9 O25 1.2(10) . . . . ?
C13 C8 C9 C10 0.3(10) . . . . ?
C7 C8 C9 C10 -179.8(6) . . . . ?
C15 O14 C10 C11 7.6(10) . . . . ?
C15 O14 C10 C9 -170.8(6) . . . . ?
O25 C9 C10 O14 -1.5(9) . . . . ?
C8 C9 C10 O14 179.5(6) . . . . ?
O25 C9 C10 C11 180.0(6) . . . . ?
C8 C9 C10 C11 1.0(10) . . . . ?
O14 C10 C11 C12 -179.5(7) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 C8 1.4(13) . . . . ?
C9 C8 C13 C12 -1.5(11) . . . . ?
C7 C8 C13 C12 178.6(8) . . . . ?
C10 O14 C15 C16 172.5(6) . . . . ?
O14 C15 C16 C17 135.6(7) . . . . ?
O14 C15 C16 C21 -44.1(9) . . . . ?
C21 C16 C17 C18 0.5(11) . . . . ?
C15 C16 C17 C18 -179.1(7) . . . . ?
C16 C17 C18 C19 3.9(13) . . . . ?
C17 C18 C19 C20 -5.6(14) . . . . ?
C18 C19 C20 C21 2.9(13) . . . . ?
C19 C20 C21 C16 1.4(12) . . . . ?
C17 C16 C21 C20 -3.1(11) . . . . ?
C15 C16 C21 C20 176.6(7) . . . . ?
C1 N22 C23 C24 175.8(5) . . . . ?
U1 N22 C23 C24 -7.9(9) . . . . ?
N22 C23 C24 C29 170.2(6) . . . . ?
N22 C23 C24 C25 -12.0(9) . . . . ?
U1 O9 C25 C24 47.4(9) . . . . ?
U1 O9 C25 C26 -136.6(5) . . . . ?
C29 C24 C25 O9 176.2(6) . . . . ?
C23 C24 C25 O9 -1.7(9) . . . . ?
C29 C24 C25 C26 0.1(8) . . . . ?
C23 C24 C25 C26 -177.8(5) . . . . ?
C31 O30 C26 C27 -3.3(9) . . . . ?
C31 O30 C26 C25 177.2(5) . . . . ?
O9 C25 C26 O30 1.9(8) . . . . ?
C24 C25 C26 O30 178.0(5) . . . . ?
O9 C25 C26 C27 -177.7(6) . . . . ?
C24 C25 C26 C27 -1.5(9) . . . . ?
O30 C26 C27 C28 -178.4(6) . . . . ?
C25 C26 C27 C28 1.0(9) . . . . ?
C26 C27 C28 C29 0.9(9) . . . . ?
C27 C28 C29 C24 -2.3(9) . . . . ?
C25 C24 C29 C28 1.8(9) . . . . ?
C23 C24 C29 C28 179.7(5) . . . . ?
C26 O30 C31 C32 177.4(5) . . . . ?
O30 C31 C32 C33 -119.6(6) . . . . ?
O30 C31 C32 C37 60.4(8) . . . . ?
C37 C32 C33 C34 0.6(11) . . . . ?
C31 C32 C33 C34 -179.5(6) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C33 C34 C35 C36 -0.4(13) . . . . ?
C34 C35 C36 C37 -0.6(12) . . . . ?
C33 C32 C37 C36 -1.5(11) . . . . ?
C31 C32 C37 C36 178.5(7) . . . . ?
C35 C36 C37 C32 1.5(12) . . . . ?
