#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:05:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180059 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050527.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_7050527
loop_
_publ_author_name
'Old, Jamie'
'Danopoulos, Andreas A.'
'Winston, Scott'
_publ_section_title
;
 Uranium complexes with dianionic O-methylated calix[4]arene ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              672
_journal_paper_doi               10.1039/b212092e
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C138 H170 Cl6 O12 U3'
_chemical_formula_sum            'C138 H170 Cl6 O12 U3'
_chemical_formula_weight         2947.53
_chemical_name_common            01sw015
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.796(4)
_cell_length_b                   36.322(7)
_cell_length_c                   23.030(5)
_cell_measurement_reflns_used    101600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     17021(6)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo a. Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 Rotating anode''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52642
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  0.7749
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.465
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         19213
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      2.093
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          4.499
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1068P)²+196.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                13050
_reflns_number_total             19213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212092e.txt
_cod_data_source_block           compopund1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7050527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0539(11) 1.0929(6) 0.5494(8) 0.052(5) Uani 1 1 d . . .
C2 C 0.0528(11) 1.0551(6) 0.5485(7) 0.050(5) Uani 1 1 d . . .
C3 C 0.0911(11) 1.0371(6) 0.5140(8) 0.055(5) Uani 1 1 d . . .
H3 H 0.0926 1.0110 0.5143 0.066 Uiso 1 1 calc R . .
C4 C 0.1270(12) 1.0561(7) 0.4793(8) 0.060(6) Uani 1 1 d . . .
C5 C 0.1261(13) 1.0941(7) 0.4817(9) 0.066(6) Uani 1 1 d . . .
H5 H 0.1505 1.1077 0.4583 0.079 Uiso 1 1 calc R . .
C6 C 0.0906(13) 1.1134(6) 0.5175(9) 0.062(6) Uani 1 1 d . . .
C7 C 0.1654(14) 1.0367(7) 0.4378(10) 0.070(7) Uani 1 1 d . . .
C8 C 0.228(2) 1.0552(11) 0.439(2) 0.16(2) Uani 1 1 d . . .
H8A H 0.2475 1.0460 0.4069 0.233 Uiso 1 1 calc R . .
H8B H 0.2577 1.0502 0.4774 0.233 Uiso 1 1 calc R . .
H8C H 0.2206 1.0818 0.4349 0.233 Uiso 1 1 calc R . .
C9 C 0.1223(18) 1.0396(10) 0.3741(15) 0.105(10) Uani 1 1 d U . .
H9A H 0.0790 1.0288 0.3736 0.158 Uiso 1 1 calc R . .
H9B H 0.1436 1.0262 0.3463 0.158 Uiso 1 1 calc R . .
H9C H 0.1172 1.0655 0.3623 0.158 Uiso 1 1 calc R . .
C10 C 0.1767(16) 0.9961(7) 0.4533(13) 0.084(8) Uani 1 1 d . . .
H10A H 0.1343 0.9833 0.4473 0.126 Uiso 1 1 calc R . .
H10B H 0.1993 0.9938 0.4949 0.126 Uiso 1 1 calc R . .
H10C H 0.2038 0.9851 0.4278 0.126 Uiso 1 1 calc R . .
C11 C 0.0136(10) 1.0329(6) 0.5851(8) 0.051(5) Uani 1 1 d . . .
H11A H -0.0134 1.0499 0.6038 0.061 Uiso 1 1 calc R . .
H11B H -0.0164 1.0160 0.5588 0.061 Uiso 1 1 calc R . .
C12 C 0.0575(10) 1.0112(5) 0.6322(8) 0.047(4) Uani 1 1 d . . .
C13 C 0.0981(9) 1.0289(5) 0.6794(8) 0.042(4) Uani 1 1 d . . .
C14 C 0.1416(10) 1.0094(5) 0.7221(8) 0.047(5) Uani 1 1 d . . .
C15 C 0.1445(11) 0.9714(6) 0.7177(9) 0.054(5) Uani 1 1 d . . .
H15 H 0.1748 0.9581 0.7466 0.065 Uiso 1 1 calc R . .
C16 C 0.1036(13) 0.9523(6) 0.6715(10) 0.062(6) Uani 1 1 d . . .
C17 C 0.0601(12) 0.9730(6) 0.6294(9) 0.059(5) Uani 1 1 d . . .
H17 H 0.0315 0.9605 0.5980 0.071 Uiso 1 1 calc R . .
C18 C 0.1037(14) 0.9103(7) 0.6683(12) 0.071(7) Uani 1 1 d . . .
C19 C 0.095(3) 0.8965(10) 0.6086(18) 0.164(12) Uani 1 1 d U . .
H19A H 0.1317 0.9041 0.5912 0.246 Uiso 1 1 calc R . .
H19B H 0.0538 0.9065 0.5848 0.246 Uiso 1 1 calc R . .
H19C H 0.0920 0.8696 0.6091 0.246 Uiso 1 1 calc R . .
C20 C 0.061(3) 0.8949(15) 0.711(2) 0.160(17) Uani 1 1 d U . .
H20A H 0.0727 0.9078 0.7490 0.240 Uiso 1 1 calc R . .
H20B H 0.0701 0.8685 0.7169 0.240 Uiso 1 1 calc R . .
H20C H 0.0148 0.8987 0.6933 0.240 Uiso 1 1 calc R . .
C21 C 0.172(2) 0.8937(14) 0.701(2) 0.149(16) Uani 1 1 d U . .
H21A H 0.1809 0.9010 0.7425 0.224 Uiso 1 1 calc R . .
H21B H 0.2067 0.9031 0.6818 0.224 Uiso 1 1 calc R . .
H21C H 0.1702 0.8668 0.6977 0.224 Uiso 1 1 calc R . .
C22 C 0.1888(9) 1.0309(6) 0.7707(9) 0.050(5) Uani 1 1 d . . .
H22A H 0.1633 1.0477 0.7912 0.060 Uiso 1 1 calc R . .
H22B H 0.2131 1.0135 0.8004 0.060 Uiso 1 1 calc R . .
C23 C 0.2368(9) 1.0528(6) 0.7435(9) 0.050(5) Uani 1 1 d . . .
C24 C 0.2813(12) 1.0345(6) 0.7153(12) 0.066(6) Uani 1 1 d . . .
H24 H 0.2834 1.0084 0.7170 0.080 Uiso 1 1 calc R . .
C25 C 0.3220(12) 1.0531(7) 0.6855(13) 0.072(7) Uani 1 1 d . . .
C26 C 0.3210(11) 1.0910(6) 0.6863(12) 0.069(7) Uani 1 1 d . . .
H26 H 0.3504 1.1042 0.6675 0.083 Uiso 1 1 calc R . .
C27 C 0.2782(10) 1.1105(6) 0.7140(12) 0.060(6) Uani 1 1 d . . .
C28 C 0.2354(9) 1.0907(6) 0.7417(9) 0.050(5) Uani 1 1 d . . .
C29 C 0.3674(16) 1.0320(7) 0.6510(18) 0.100(11) Uani 1 1 d . . .
C30 C 0.391(2) 1.0564(13) 0.605(2) 0.147(16) Uani 1 1 d U . .
H30A H 0.3534 1.0639 0.5739 0.221 Uiso 1 1 calc R . .
H30B H 0.4220 1.0424 0.5863 0.221 Uiso 1 1 calc R . .
H30C H 0.4131 1.0783 0.6241 0.221 Uiso 1 1 calc R . .
C31 C 0.336(3) 0.9972(15) 0.621(2) 0.177(19) Uani 1 1 d U . .
H31A H 0.2915 1.0030 0.5985 0.265 Uiso 1 1 calc R . .
H31B H 0.3324 0.9788 0.6516 0.265 Uiso 1 1 calc R . .
H31C H 0.3625 0.9875 0.5944 0.265 Uiso 1 1 calc R . .
C32 C 0.415(3) 1.0114(18) 0.690(3) 0.219(17) Uani 1 1 d U . .
H32A H 0.4317 1.0258 0.7262 0.328 Uiso 1 1 calc R . .
H32B H 0.4518 1.0057 0.6707 0.328 Uiso 1 1 calc R . .
H32C H 0.3957 0.9885 0.7007 0.328 Uiso 1 1 calc R . .
C33 C 0.2748(10) 1.1523(6) 0.7083(12) 0.063(6) Uani 1 1 d . . .
H33A H 0.2438 1.1622 0.7317 0.075 Uiso 1 1 calc R . .
H33B H 0.3187 1.1630 0.7240 0.075 Uiso 1 1 calc R . .
C34 C 0.2526(11) 1.1624(5) 0.6451(13) 0.065(7) Uani 1 1 d . . .
C35 C 0.2984(13) 1.1750(6) 0.6125(15) 0.078(8) Uani 1 1 d . . .
H35 H 0.3424 1.1797 0.6324 0.094 Uiso 1 1 calc R . .
C36 C 0.2800(14) 1.1808(6) 0.5502(16) 0.085(10) Uani 1 1 d . . .
C37 C 0.2147(16) 1.1762(6) 0.5230(13) 0.083(9) Uani 1 1 d . . .
H37 H 0.2011 1.1815 0.4819 0.099 Uiso 1 1 calc R . .
C38 C 0.1674(12) 1.1636(6) 0.5554(11) 0.063(6) Uani 1 1 d . . .
C39 C 0.1879(10) 1.1569(5) 0.6158(10) 0.054(5) Uani 1 1 d . . .
C40 C 0.3315(19) 1.1897(8) 0.513(2) 0.119(15) Uani 1 1 d . . .
C41 C 0.359(2) 1.2264(12) 0.530(2) 0.136(14) Uani 1 1 d U . .
H41A H 0.3828 1.2261 0.5715 0.204 Uiso 1 1 calc R . .
H41B H 0.3240 1.2446 0.5248 0.204 Uiso 1 1 calc R . .
H41C H 0.3902 1.2328 0.5045 0.204 Uiso 1 1 calc R . .
C42 C 0.378(2) 1.1588(11) 0.517(3) 0.18(3) Uani 1 1 d . . .
H42A H 0.3908 1.1556 0.4790 0.267 Uiso 1 1 calc R . .
H42B H 0.3572 1.1363 0.5277 0.267 Uiso 1 1 calc R . .
H42C H 0.4173 1.1641 0.5480 0.267 Uiso 1 1 calc R . .
C43 C 0.303(2) 1.1899(13) 0.447(2) 0.147(18) Uani 1 1 d . . .
H43A H 0.2874 1.1652 0.4343 0.220 Uiso 1 1 calc R . .
H43B H 0.3371 1.1975 0.4258 0.220 Uiso 1 1 calc R . .
H43C H 0.2662 1.2073 0.4385 0.220 Uiso 1 1 calc R . .
C44 C 0.0996(14) 1.1549(6) 0.5242(9) 0.067(7) Uani 1 1 d . . .
H44A H 0.0907 1.1666 0.4845 0.081 Uiso 1 1 calc R . .
H44B H 0.0680 1.1650 0.5469 0.081 Uiso 1 1 calc R . .
C45 C 0.2152(10) 1.1179(7) 0.8290(9) 0.059(6) Uani 1 1 d . . .
H45A H 0.1813 1.1304 0.8456 0.088 Uiso 1 1 calc R . .
H45B H 0.2536 1.1340 0.8325 0.088 Uiso 1 1 calc R . .
H45C H 0.2281 1.0950 0.8509 0.088 Uiso 1 1 calc R . .
C46 C -0.0485(11) 1.1199(7) 0.5534(9) 0.061(6) Uani 1 1 d . . .
H46A H -0.0738 1.1309 0.5805 0.091 Uiso 1 1 calc R . .
H46B H -0.0701 1.0972 0.5366 0.091 Uiso 1 1 calc R . .
H46C H -0.0462 1.1373 0.5214 0.091 Uiso 1 1 calc R . .
C47 C -0.0909(14) 1.2934(6) 0.6561(11) 0.069(7) Uani 1 1 d . . .
C48 C -0.1502(14) 1.3074(7) 0.6676(11) 0.073(7) Uani 1 1 d . . .
C49 C -0.1882(17) 1.3337(7) 0.6280(12) 0.085(8) Uani 1 1 d . . .
H49 H -0.2283 1.3427 0.6361 0.102 Uiso 1 1 calc R . .
C50 C -0.1672(18) 1.3459(8) 0.5785(13) 0.090(9) Uani 1 1 d . . .
C51 C -0.1075(15) 1.3306(8) 0.5686(14) 0.086(8) Uani 1 1 d U . .
H51 H -0.0929 1.3380 0.5339 0.104 Uiso 1 1 calc R . .
C52 C -0.0688(16) 1.3053(7) 0.6065(12) 0.081(8) Uani 1 1 d . . .
C53 C -0.1707(13) 1.2965(7) 0.7271(13) 0.074(8) Uani 1 1 d . . .
C54 C 0.1298(15) 1.3152(7) 0.7215(12) 0.074(8) Uani 1 1 d . . .
C55 C 0.1343(13) 1.3547(7) 0.7144(12) 0.070(7) Uani 1 1 d . . .
H55 H 0.1642 1.3688 0.7426 0.084 Uiso 1 1 calc R . .
C56 C -0.0035(16) 1.2926(7) 0.5965(13) 0.079(8) Uani 1 1 d . . .
H56A H 0.0022 1.2660 0.6051 0.095 Uiso 1 1 calc R . .
H56B H -0.0004 1.2968 0.5546 0.095 Uiso 1 1 calc R . .
C57 C 0.0444(15) 1.3125(8) 0.6341(13) 0.077(8) Uani 1 1 d . . .
C58 C 0.0850(13) 1.2956(7) 0.6801(12) 0.072(8) Uani 1 1 d . . .
C59 C 0.0529(14) 1.3517(8) 0.6322(13) 0.077(7) Uani 1 1 d U . .
H59 H 0.0238 1.3646 0.6018 0.092 Uiso 1 1 calc R . .
C60 C 0.0957(15) 1.3710(8) 0.6674(13) 0.079(7) Uani 1 1 d U . .
C61 C 0.1044(17) 1.4140(9) 0.6606(15) 0.096(9) Uani 1 1 d U . .
C62 C 0.107(2) 1.4207(11) 0.5924(17) 0.121(12) Uani 1 1 d U . .
H62A H 0.1057 1.4472 0.5840 0.181 Uiso 1 1 calc R . .
H62B H 0.0700 1.4085 0.5668 0.181 Uiso 1 1 calc R . .
H62C H 0.1485 1.4105 0.5846 0.181 Uiso 1 1 calc R . .
C63 C 0.161(2) 1.4292(14) 0.696(2) 0.151(16) Uani 1 1 d U . .
H63A H 0.1997 1.4200 0.6832 0.227 Uiso 1 1 calc R . .
H63B H 0.1628 1.4223 0.7376 0.227 Uiso 1 1 calc R . .
H63C H 0.1589 1.4561 0.6926 0.227 Uiso 1 1 calc R . .
C64 C 0.043(3) 1.4315(14) 0.675(2) 0.159(17) Uani 1 1 d U . .
H64A H 0.0051 1.4254 0.6442 0.239 Uiso 1 1 calc R . .
H64B H 0.0489 1.4583 0.6775 0.239 Uiso 1 1 calc R . .
H64C H 0.0368 1.4222 0.7135 0.239 Uiso 1 1 calc R . .
C65 C -0.2104(18) 1.3740(9) 0.5373(16) 0.096(9) Uani 1 1 d U . .
C66 C -0.202(3) 1.4084(13) 0.571(2) 0.162(17) Uani 1 1 d U . .
H66A H -0.2301 1.4274 0.5481 0.243 Uiso 1 1 calc R . .
H66B H -0.1561 1.4161 0.5772 0.243 Uiso 1 1 calc R . .
H66C H -0.2147 1.4047 0.6089 0.243 Uiso 1 1 calc R . .
C67 C -0.184(3) 1.3794(15) 0.482(3) 0.18(2) Uani 1 1 d U . .
H67A H -0.1439 1.3942 0.4915 0.266 Uiso 1 1 calc R . .
H67B H -0.2170 1.3921 0.4524 0.266 Uiso 1 1 calc R . .
H67C H -0.1741 1.3554 0.4669 0.266 Uiso 1 1 calc R . .
C68 C -0.274(3) 1.3628(15) 0.521(2) 0.161(18) Uani 1 1 d U . .
H68A H -0.2767 1.3402 0.4978 0.242 Uiso 1 1 calc R . .
H68B H -0.3004 1.3821 0.4977 0.242 Uiso 1 1 calc R . .
H68C H -0.2918 1.3581 0.5571 0.242 Uiso 1 1 calc R . .
C69 C 0.1291(11) 1.2380(6) 0.6556(10) 0.056(5) Uani 1 1 d U . .
H69A H 0.1295 1.2114 0.6627 0.084 Uiso 1 1 calc R . .
H69B H 0.1736 1.2479 0.6691 0.084 Uiso 1 1 calc R . .
H69C H 0.1141 1.2429 0.6131 0.084 Uiso 1 1 calc R . .
O5 O -0.0556(7) 1.2684(4) 0.6928(7) 0.059(4) Uani 1 1 d . . .
O6 O 0.0842(7) 1.2559(4) 0.6888(6) 0.057(4) Uani 1 1 d . . .
Cl1 Cl -0.0001(2) 1.18516(13) 0.64980(19) 0.0454(10) Uani 1 1 d . . .
Cl2 Cl 0.1141(2) 1.18471(13) 0.7693(2) 0.0464(10) Uani 1 1 d . . .
O1 O 0.0942(6) 1.0664(3) 0.6834(5) 0.040(3) Uani 1 1 d . . .
O2 O 0.1896(6) 1.1095(4) 0.7669(6) 0.046(3) Uani 1 1 d . . .
O3 O 0.1439(6) 1.1431(4) 0.6468(6) 0.047(3) Uani 1 1 d . . .
O4 O 0.0167(7) 1.1116(4) 0.5854(5) 0.048(3) Uani 1 1 d . . .
U1 U 0.07664(3) 1.122162(18) 0.69522(3) 0.0366(2) Uani 1 1 d . . .
U2 U 0.0000 1.23004(3) 0.7500 0.0443(3) Uani 1 2 d S . .
Cl3 Cl -0.0556(2) 1.10009(13) 0.69157(17) 0.0406(9) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 C1 C6 122.7(18) . . ?
C2 C1 O4 118.7(17) . . ?
C6 C1 O4 118.7(19) . . ?
C1 C2 C3 117.8(19) . . ?
C1 C2 C11 121.9(17) . . ?
C3 C2 C11 120.3(19) . . ?
C4 C3 C2 122(2) . . ?
C5 C4 C3 117(2) . . ?
C5 C4 C7 119.7(19) . . ?
C3 C4 C7 123(2) . . ?
C4 C5 C6 122.4(19) . . ?
C1 C6 C5 117(2) . . ?
C1 C6 C44 123.4(19) . . ?
C5 C6 C44 119.0(19) . . ?
C8 C7 C10 110(3) . . ?
C8 C7 C4 110(2) . . ?
C10 C7 C4 111.8(19) . . ?
C8 C7 C9 109(3) . . ?
C10 C7 C9 108(2) . . ?
C4 C7 C9 106(2) . . ?
C12 C11 C2 111.4(18) . . ?
C13 C12 C17 118(2) . . ?
C13 C12 C11 120.5(18) . . ?
C17 C12 C11 121.2(18) . . ?
O1 C13 C12 118.6(17) . . ?
O1 C13 C14 119.9(16) . . ?
C12 C13 C14 121.5(18) . . ?
C15 C14 C13 119.2(19) . . ?
C15 C14 C22 121.9(19) . . ?
C13 C14 C22 118.8(17) . . ?
C14 C15 C16 121(2) . . ?
C17 C16 C15 118(2) . . ?
C17 C16 C18 121(2) . . ?
C15 C16 C18 122(2) . . ?
C12 C17 C16 122(2) . . ?
C19 C18 C16 113(2) . . ?
C19 C18 C20 120(4) . . ?
C16 C18 C20 109(3) . . ?
C19 C18 C21 104(3) . . ?
C16 C18 C21 112(3) . . ?
C20 C18 C21 98(3) . . ?
C23 C22 C14 110.0(15) . . ?
C28 C23 C24 118.1(19) . . ?
C28 C23 C22 122.0(17) . . ?
C24 C23 C22 119.8(19) . . ?
C25 C24 C23 122(2) . . ?
C24 C25 C26 118(2) . . ?
C24 C25 C29 121(2) . . ?
C26 C25 C29 121(2) . . ?
C25 C26 C27 122(2) . . ?
C26 C27 C28 118(2) . . ?
C26 C27 C33 119.3(19) . . ?
C28 C27 C33 122.0(18) . . ?
C23 C28 O2 119.2(17) . . ?
C23 C28 C27 121.1(18) . . ?
O2 C28 C27 119.6(18) . . ?
C32 C29 C31 92(4) . . ?
C32 C29 C30 117(4) . . ?
C31 C29 C30 110(4) . . ?
C32 C29 C25 111(4) . . ?
C31 C29 C25 113(3) . . ?
C30 C29 C25 113(3) . . ?
C34 C33 C27 109.4(19) . . ?
C39 C34 C35 119(3) . . ?
C39 C34 C33 121.2(17) . . ?
C35 C34 C33 120(2) . . ?
C34 C35 C36 121(3) . . ?
C37 C36 C35 118(2) . . ?
C37 C36 C40 120(3) . . ?
C35 C36 C40 121(3) . . ?
C36 C37 C38 121(3) . . ?
C39 C38 C37 119(3) . . ?
C39 C38 C44 120.9(17) . . ?
C37 C38 C44 120(2) . . ?
O3 C39 C38 119(2) . . ?
O3 C39 C34 119(2) . . ?
C38 C39 C34 121.8(19) . . ?
C41 C40 C42 117(4) . . ?
C41 C40 C36 109(3) . . ?
C42 C40 C36 109(2) . . ?
C41 C40 C43 108(3) . . ?
C42 C40 C43 100(4) . . ?
C36 C40 C43 113(3) . . ?
C38 C44 C6 110(2) . . ?
O5 C47 C52 120(2) . . ?
O5 C47 C48 121(2) . . ?
C52 C47 C48 120(2) . . ?
C47 C48 C49 121(2) . . ?
C47 C48 C53 119(2) . . ?
C49 C48 C53 120(2) . . ?
C50 C49 C48 121(3) . . ?
C49 C50 C51 116(3) . . ?
C49 C50 C65 118(3) . . ?
C51 C50 C65 125(3) . . ?
C52 C51 C50 124(3) . . ?
C47 C52 C51 118(3) . . ?
C47 C52 C56 120(2) . . ?
C51 C52 C56 122(2) . . ?
C54 C53 C48 112(2) 2_556 . ?
C58 C54 C55 119(3) . . ?
C58 C54 C53 121(2) . 2_556 ?
C55 C54 C53 120(3) . 2_556 ?
C60 C55 C54 119(3) . . ?
C57 C56 C52 107(2) . . ?
C58 C57 C56 120(3) . . ?
C58 C57 C59 114(3) . . ?
C56 C57 C59 125(3) . . ?
C57 C58 C54 122(3) . . ?
C57 C58 O6 122(2) . . ?
C54 C58 O6 116(3) . . ?
C60 C59 C57 127(3) . . ?
C59 C60 C55 119(3) . . ?
C59 C60 C61 124(3) . . ?
C55 C60 C61 117(3) . . ?
C63 C61 C64 110(4) . . ?
C63 C61 C60 116(3) . . ?
C64 C61 C60 106(3) . . ?
C63 C61 C62 108(3) . . ?
C64 C61 C62 111(3) . . ?
C60 C61 C62 106(3) . . ?
C68 C65 C66 114(4) . . ?
C68 C65 C67 108(4) . . ?
C66 C65 C67 108(4) . . ?
C68 C65 C50 112(4) . . ?
C66 C65 C50 105(3) . . ?
C67 C65 C50 110(3) . . ?
C47 O5 U2 179.3(19) . . ?
C58 O6 C69 109.8(14) . . ?
C58 O6 U2 117.0(10) . . ?
C69 O6 U2 132.9(11) . . ?
U2 Cl1 U1 104.87(15) . . ?
U2 Cl2 U1 104.54(15) . . ?
C13 O1 U1 171.7(10) . . ?
C28 O2 C45 111.7(15) . . ?
C28 O2 U1 115.1(11) . . ?
C45 O2 U1 133.2(11) . . ?
C39 O3 U1 179.4(14) . . ?
C1 O4 C46 111.8(14) . . ?
C1 O4 U1 115.4(11) . . ?
C46 O4 U1 132.7(11) . . ?
O1 U1 O3 97.4(5) . . ?
O1 U1 O4 78.0(4) . . ?
O3 U1 O4 77.0(5) . . ?
O1 U1 O2 75.7(4) . . ?
O3 U1 O2 77.9(5) . . ?
O4 U1 O2 140.6(4) . . ?
O1 U1 Cl3 84.8(3) . 2_556 ?
O3 U1 Cl3 146.4(4) . 2_556 ?
O4 U1 Cl3 135.6(3) . 2_556 ?
O2 U1 Cl3 70.1(3) . 2_556 ?
O1 U1 Cl3 85.2(3) . . ?
O3 U1 Cl3 146.1(4) . . ?
O4 U1 Cl3 70.4(3) . . ?
O2 U1 Cl3 134.7(3) . . ?
Cl3 U1 Cl3 67.52(15) 2_556 . ?
O1 U1 Cl2 144.9(3) . . ?
O3 U1 Cl2 84.3(4) . . ?
O4 U1 Cl2 135.6(3) . . ?
O2 U1 Cl2 70.3(3) . . ?
Cl3 U1 Cl2 75.58(13) 2_556 . ?
Cl3 U1 Cl2 112.63(12) . . ?
O1 U1 Cl1 145.9(3) . . ?
O3 U1 Cl1 84.2(4) . . ?
O4 U1 Cl1 69.2(3) . . ?
O2 U1 Cl1 137.0(3) . . ?
Cl3 U1 Cl1 112.36(12) 2_556 . ?
Cl3 U1 Cl1 75.66(13) . . ?
Cl2 U1 Cl1 69.18(14) . . ?
O5 U2 O5 96.6(9) . 2_556 ?
O5 U2 O6 76.6(5) . . ?
O5 U2 O6 76.0(5) 2_556 . ?
O5 U2 O6 76.0(5) . 2_556 ?
O5 U2 O6 76.6(5) 2_556 2_556 ?
O6 U2 O6 138.2(6) . 2_556 ?
O5 U2 Cl1 87.9(4) . . ?
O5 U2 Cl1 143.6(4) 2_556 . ?
O6 U2 Cl1 70.0(3) . . ?
O6 U2 Cl1 138.9(4) 2_556 . ?
O5 U2 Cl1 143.6(4) . 2_556 ?
O5 U2 Cl1 87.9(4) 2_556 2_556 ?
O6 U2 Cl1 138.9(4) . 2_556 ?
O6 U2 Cl1 70.0(3) 2_556 2_556 ?
Cl1 U2 Cl1 109.51(18) . 2_556 ?
O5 U2 Cl2 87.2(4) . 2_556 ?
O5 U2 Cl2 144.8(4) 2_556 2_556 ?
O6 U2 Cl2 138.3(3) . 2_556 ?
O6 U2 Cl2 70.5(3) 2_556 2_556 ?
Cl1 U2 Cl2 71.26(13) . 2_556 ?
Cl1 U2 Cl2 69.75(14) 2_556 2_556 ?
O5 U2 Cl2 144.8(4) . . ?
O5 U2 Cl2 87.2(4) 2_556 . ?
O6 U2 Cl2 70.5(3) . . ?
O6 U2 Cl2 138.3(3) 2_556 . ?
Cl1 U2 Cl2 69.75(14) . . ?
Cl1 U2 Cl2 71.26(13) 2_556 . ?
Cl2 U2 Cl2 109.34(19) 2_556 . ?
U1 Cl3 U1 102.94(13) 2_556 . ?
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
C1 C2 1.37(3) . ?
C1 C6 1.38(3) . ?
C1 O4 1.42(2) . ?
C2 C3 1.40(3) . ?
C2 C11 1.52(3) . ?
C3 C4 1.38(3) . ?
C4 C5 1.38(3) . ?
C4 C7 1.54(3) . ?
C5 C6 1.40(3) . ?
C6 C44 1.52(3) . ?
C7 C8 1.46(4) . ?
C7 C10 1.53(4) . ?
C7 C9 1.56(4) . ?
C11 C12 1.49(3) . ?
C12 C13 1.39(3) . ?
C12 C17 1.39(3) . ?
C13 O1 1.37(2) . ?
C13 C14 1.39(3) . ?
C14 C15 1.38(3) . ?
C14 C22 1.54(3) . ?
C15 C16 1.40(3) . ?
C16 C17 1.40(3) . ?
C16 C18 1.53(3) . ?
C18 C19 1.44(4) . ?
C18 C20 1.55(6) . ?
C18 C21 1.58(5) . ?
C22 C23 1.51(3) . ?
C23 C28 1.38(3) . ?
C23 C24 1.40(3) . ?
C24 C25 1.37(3) . ?
C25 C26 1.38(3) . ?
C25 C29 1.56(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.40(3) . ?
C27 C33 1.52(3) . ?
C28 O2 1.39(2) . ?
C29 C32 1.41(6) . ?
C29 C31 1.52(6) . ?
C29 C30 1.55(5) . ?
C33 C34 1.48(4) . ?
C34 C39 1.39(3) . ?
C34 C35 1.41(3) . ?
C35 C36 1.42(4) . ?
C36 C37 1.38(4) . ?
C36 C40 1.53(3) . ?
C37 C38 1.43(3) . ?
C38 C39 1.39(3) . ?
C38 C44 1.48(4) . ?
C39 O3 1.37(2) . ?
C40 C41 1.47(5) . ?
C40 C42 1.47(5) . ?
C40 C43 1.52(6) . ?
C45 O2 1.45(2) . ?
C46 O4 1.44(3) . ?
C47 O5 1.35(3) . ?
C47 C52 1.39(3) . ?
C47 C48 1.41(3) . ?
C48 C49 1.44(4) . ?
C48 C53 1.57(3) . ?
C49 C50 1.38(4) . ?
C50 C51 1.42(4) . ?
C50 C65 1.55(4) . ?
C51 C52 1.40(4) . ?
C52 C56 1.50(4) . ?
C53 C54 1.47(4) 2_556 ?
C54 C58 1.38(4) . ?
C54 C55 1.45(3) . ?
C54 C53 1.47(4) 2_556 ?
C55 C60 1.35(4) . ?
C56 C57 1.38(4) . ?
C57 C58 1.36(4) . ?
C57 C59 1.43(4) . ?
C58 O6 1.45(3) . ?
C59 C60 1.28(4) . ?
C60 C61 1.59(4) . ?
C61 C63 1.40(5) . ?
C61 C64 1.52(6) . ?
C61 C62 1.60(5) . ?
C65 C68 1.37(6) . ?
C65 C66 1.46(5) . ?
C65 C67 1.49(6) . ?
C69 O6 1.47(2) . ?
O5 U2 2.093(15) . ?
O6 U2 2.637(12) . ?
Cl1 U2 2.825(4) . ?
Cl1 U1 2.861(5) . ?
Cl2 U2 2.847(5) . ?
Cl2 U1 2.852(5) . ?
O1 U1 2.087(12) . ?
O2 U1 2.617(12) . ?
O3 U1 2.103(11) . ?
O4 U1 2.606(12) . ?
U1 Cl3 2.847(4) 2_556 ?
U1 Cl3 2.849(4) . ?
U2 O5 2.093(15) 2_556 ?
U2 O6 2.637(12) 2_556 ?
U2 Cl1 2.825(4) 2_556 ?
U2 Cl2 2.847(5) 2_556 ?
Cl3 U1 2.847(4) 2_556 ?
