#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/13/2201366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201366
loop_
_publ_author_name
'Hoong-Kun Fun'
'S. Kannan'
'Suchada Chantrapromma'
'Ibrahim Abdul Razak'
'Anwar Usman'
_publ_section_title
;Bis[aquabis(1,3-diphenylpropane-1,3-dionato-κ²O,O')dioxouranium(VI)]
 dicyclohexyl-18-crown-6-ether chloroform disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m463
_journal_page_last               m465
_journal_paper_doi               10.1107/S160053680201320X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety
'[U O2 (C30 H22 O4)2 (H2 O1)], C20 H36 O6, 2C H Cl3'
_chemical_formula_sum            'C82 H86 Cl6 O20 U2'
_chemical_formula_weight         2080.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.6430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.54270(10)
_cell_length_b                   15.24830(10)
_cell_length_c                   19.4582(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.58
_cell_volume                     4394.68(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26358
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.570
_refine_diff_density_min         -4.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0272P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                7581
_reflns_number_total             10599
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6125.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4394.67(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201366
_cod_database_fobs_code          2201366
loop_
_symmetry_equiv_pos_as_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
U1 0.229240(12) 0.448563(12) 0.411375(10) 0.01317(7) Uani d . 1 . . U
O1 0.3102(3) 0.4440(2) 0.5342(2) 0.0195(8) Uani d . 1 . . O
O2 0.3423(3) 0.3446(2) 0.4295(2) 0.0215(9) Uani d . 1 . . O
O3 0.2261(3) 0.3971(3) 0.2965(2) 0.0253(9) Uani d . 1 . . O
O4 0.1132(3) 0.5191(3) 0.32241(19) 0.0207(8) Uani d . 1 . . O
O1W 0.1579(3) 0.5509(2) 0.4758(2) 0.0230(9) Uani d . 1 . . O
H1W 0.1122 0.5737 0.4485 0.034 Uiso d R 1 . . H
H2W 0.1471 0.5381 0.5142 0.034 Uiso d R 1 . . H
O5 0.1540(3) 0.3651(2) 0.4188(2) 0.0226(9) Uani d . 1 . . O
O6 0.3056(3) 0.5319(2) 0.4045(2) 0.0186(8) Uani d . 1 . . O
C1 0.3753(4) 0.4838(4) 0.6810(3) 0.0252(13) Uani d . 1 . . C
H1 0.3145 0.4695 0.6618 0.030 Uiso calc R 1 . . H
C2 0.4066(5) 0.5150(5) 0.7500(3) 0.0349(16) Uani d . 1 . . C
H2 0.3677 0.5203 0.7779 0.042 Uiso calc R 1 . . H
C3 0.4951(5) 0.5381(4) 0.7776(4) 0.0380(17) Uani d . 1 . . C
H3 0.5162 0.5608 0.8240 0.046 Uiso calc R 1 . . H
C4 0.5539(5) 0.5282(5) 0.7370(4) 0.0423(19) Uani d . 1 . . C
H4 0.6145 0.5430 0.7566 0.051 Uiso calc R 1 . . H
C5 0.5229(4) 0.4969(4) 0.6687(3) 0.0295(14) Uani d . 1 . . C
H5 0.5626 0.4912 0.6416 0.035 Uiso calc R 1 . . H
C6 0.4333(4) 0.4731(3) 0.6385(3) 0.0188(12) Uani d . 1 . . C
C7 0.3963(4) 0.4390(3) 0.5631(3) 0.0182(11) Uani d . 1 . . C
C8 0.4547(4) 0.4006(4) 0.5299(3) 0.0213(12) Uani d . 1 . . C
H8 0.5165 0.4075 0.5514 0.026 Uiso calc R 1 . . H
C9 0.4256(4) 0.3525(4) 0.4660(3) 0.0198(12) Uani d . 1 . . C
C10 0.4915(4) 0.3042(4) 0.4382(3) 0.0229(13) Uani d . 1 . . C
C11 0.4589(5) 0.2385(5) 0.3870(4) 0.0396(17) Uani d . 1 . . C
H11 0.3976 0.2254 0.3719 0.048 Uiso calc R 1 . . H
C12 0.5167(6) 0.1928(5) 0.3585(5) 0.057(2) Uani d . 1 . . C
H12 0.4944 0.1487 0.3247 0.069 Uiso calc R 1 . . H
C13 0.6083(6) 0.2128(6) 0.3803(5) 0.065(3) Uani d . 1 . . C
H13 0.6473 0.1814 0.3614 0.078 Uiso calc R 1 . . H
C14 0.6427(5) 0.2800(5) 0.4305(4) 0.047(2) Uani d . 1 . . C
H14 0.7036 0.2946 0.4441 0.057 Uiso calc R 1 . . H
C15 0.5825(4) 0.3247(4) 0.4595(4) 0.0303(15) Uani d . 1 . . C
H15 0.6042 0.3687 0.4935 0.036 Uiso calc R 1 . . H
C16 0.2800(5) 0.2966(4) 0.2009(4) 0.0325(15) Uani d . 1 . . C
H16 0.3009 0.2832 0.2498 0.039 Uiso calc R 1 . . H
C17 0.3157(5) 0.2532(5) 0.1529(4) 0.0439(19) Uani d . 1 . . C
H17 0.3592 0.2100 0.1696 0.053 Uiso calc R 1 . . H
C18 0.2870(5) 0.2739(4) 0.0819(4) 0.0391(18) Uani d . 1 . . C
H18 0.3120 0.2458 0.0500 0.047 Uiso calc R 1 . . H
C19 0.2211(5) 0.3365(4) 0.0568(4) 0.0382(17) Uani d . 1 . . C
H19 0.2006 0.3501 0.0080 0.046 Uiso calc R 1 . . H
C20 0.1859(4) 0.3784(4) 0.1043(3) 0.0273(14) Uani d . 1 . . C
H20 0.1419 0.4211 0.0871 0.033 Uiso calc R 1 . . H
C21 0.2137(4) 0.3595(3) 0.1767(3) 0.0186(11) Uani d . 1 . . C
C22 0.1790(4) 0.4053(3) 0.2311(3) 0.0159(11) Uani d . 1 . . C
C23 0.1005(4) 0.4541(4) 0.2099(3) 0.0199(11) Uani d . 1 . . C
H23 0.0649 0.4500 0.1620 0.024 Uiso calc R 1 . . H
C24 0.0710(3) 0.5092(3) 0.2555(3) 0.0149(11) Uani d . 1 . . C
C25 -0.0107(4) 0.5650(4) 0.2263(3) 0.0193(12) Uani d . 1 . . C
C26 -0.0886(4) 0.5310(4) 0.1765(3) 0.0272(14) Uani d . 1 . . C
H26 -0.0903 0.4729 0.1614 0.033 Uiso calc R 1 . . H
C27 -0.1644(5) 0.5858(5) 0.1496(4) 0.0386(17) Uani d . 1 . . C
H27 -0.2170 0.5631 0.1178 0.046 Uiso calc R 1 . . H
C28 -0.1613(5) 0.6724(5) 0.1700(4) 0.0408(18) Uani d . 1 . . C
H28 -0.2111 0.7085 0.1510 0.049 Uiso calc R 1 . . H
C29 -0.0856(5) 0.7046(4) 0.2176(4) 0.0386(18) Uani d . 1 . . C
H29 -0.0837 0.7634 0.2307 0.046 Uiso calc R 1 . . H
C30 -0.0093(4) 0.6514(4) 0.2480(3) 0.0256(13) Uani d . 1 . . C
H30 0.0413 0.6742 0.2822 0.031 Uiso calc R 1 . . H
O8 -0.0071(3) 0.3381(2) 0.5736(2) 0.0201(8) Uani d . 1 . . O
O9 0.1541(3) 0.5147(2) 0.6146(2) 0.0204(8) Uani d . 1 . . O
O10 -0.0961(3) 0.3145(2) 0.4295(2) 0.0212(9) Uani d . 1 . . O
C31 -0.0250(4) 0.2540(4) 0.4624(3) 0.0220(12) Uani d . 1 . . C
H31 0.0316 0.2752 0.4561 0.026 Uiso calc R 1 . . H
C32 -0.0455(5) 0.1645(4) 0.4301(4) 0.0334(16) Uani d . 1 . . C
H32A 0.0044 0.1254 0.4524 0.040 Uiso calc R 1 . . H
H32B -0.0522 0.1674 0.3789 0.040 Uiso calc R 1 . . H
C33 -0.1308(5) 0.1284(4) 0.4407(4) 0.0398(18) Uani d . 1 . . C
H33A -0.1423 0.0702 0.4197 0.048 Uiso calc R 1 . . H
H33B -0.1813 0.1657 0.4163 0.048 Uiso calc R 1 . . H
C34 -0.1223(5) 0.1236(4) 0.5199(4) 0.0420(19) Uani d . 1 . . C
H34A -0.0763 0.0810 0.5431 0.050 Uiso calc R 1 . . H
H34B -0.1792 0.1038 0.5256 0.050 Uiso calc R 1 . . H
C35 -0.0974(5) 0.2132(4) 0.5572(3) 0.0295(14) Uani d . 1 . . C
H35A -0.1482 0.2528 0.5403 0.035 Uiso calc R 1 . . H
H35B -0.0849 0.2060 0.6089 0.035 Uiso calc R 1 . . H
C36 -0.0166(4) 0.2525(4) 0.5424(3) 0.0222(12) Uani d . 1 . . C
H36 0.0367 0.2178 0.5676 0.027 Uiso calc R 1 . . H
C37 0.0751(4) 0.3804(4) 0.5762(4) 0.0275(14) Uani d . 1 . . C
H37A 0.0762 0.3940 0.5278 0.033 Uiso calc R 1 . . H
H37B 0.1258 0.3424 0.5988 0.033 Uiso calc R 1 . . H
C38 0.0811(5) 0.4618(4) 0.6184(4) 0.0423(19) Uani d . 1 . . C
H38A 0.0253 0.4945 0.6001 0.051 Uiso calc R 1 . . H
H38B 0.0885 0.4471 0.6683 0.051 Uiso calc R 1 . . H
C39 0.1691(4) 0.5889(4) 0.6630(3) 0.0260(13) Uani d . 1 . . C
H39A 0.2271 0.6149 0.6661 0.031 Uiso calc R 1 . . H
H39B 0.1716 0.5684 0.7108 0.031 Uiso calc R 1 . . H
C40 -0.0971(4) 0.3419(4) 0.3602(3) 0.0237(13) Uani d . 1 . . C
H40A -0.1107 0.2929 0.3269 0.028 Uiso calc R 1 . . H
H40B -0.0388 0.3658 0.3615 0.028 Uiso calc R 1 . . H
Cl1 0.25033(15) 0.65164(18) 0.24715(13) 0.0747(8) Uani d . 1 . . Cl
Cl2 0.41462(17) 0.74811(17) 0.31251(17) 0.0842(8) Uani d . 1 . . Cl
Cl3 0.2533(2) 0.7961(3) 0.34343(18) 0.1238(13) Uani d . 1 . . Cl
C41 0.3153(6) 0.7091(6) 0.3237(5) 0.062(3) Uani d . 1 . . C
H41 0.3307 0.6687 0.3648 0.075 Uiso calc R 1 . . H
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 U1 O6 . . 179.44(19) y
O5 U1 O2 . . 89.11(16) y
O6 U1 O2 . . 90.43(16) y
O5 U1 O1 . . 93.38(16) y
O6 U1 O1 . . 86.16(15) y
O2 U1 O1 . . 71.09(13) y
O5 U1 O4 . . 90.64(16) y
O6 U1 O4 . . 89.93(16) y
O2 U1 O4 . . 143.55(13) y
O1 U1 O4 . . 145.24(13) y
O5 U1 O3 . . 90.83(17) y
O6 U1 O3 . . 89.34(16) y
O2 U1 O3 . . 73.28(13) y
O1 U1 O3 . . 144.03(13) y
O4 U1 O3 . . 70.28(13) y
O5 U1 O1W . . 90.22(16) y
O6 U1 O1W . . 89.95(15) y
O2 U1 O1W . . 142.61(13) y
O1 U1 O1W . . 71.64(13) y
O4 U1 O1W . . 73.84(13) y
O3 U1 O1W . . 144.11(13) y
C7 O1 U1 . . 127.9(4) ?
C9 O2 U1 . . 127.8(3) ?
C22 O3 U1 . . 139.4(3) ?
C24 O4 U1 . . 137.8(3) ?
U1 O1W H1W . . 111.8 ?
U1 O1W H2W . . 123.3 ?
H1W O1W H2W . . 107.9 ?
C2 C1 C6 . . 121.2(6) ?
C2 C1 H1 . . 119.4 ?
C6 C1 H1 . . 119.4 ?
C3 C2 C1 . . 119.5(7) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 120.6(6) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.8(6) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 121.4(6) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C1 . . 117.5(5) ?
C5 C6 C7 . . 123.0(5) ?
C1 C6 C7 . . 119.5(5) ?
O1 C7 C8 . . 124.0(5) ?
O1 C7 C6 . . 116.6(5) ?
C8 C7 C6 . . 119.4(5) ?
C7 C8 C9 . . 123.6(5) ?
C7 C8 H8 . . 118.2 ?
C9 C8 H8 . . 118.2 ?
O2 C9 C8 . . 123.1(5) ?
O2 C9 C10 . . 116.2(5) ?
C8 C9 C10 . . 120.6(5) ?
C15 C10 C11 . . 119.5(6) ?
C15 C10 C9 . . 122.2(5) ?
C11 C10 C9 . . 118.3(5) ?
C12 C11 C10 . . 120.7(7) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 119.8(7) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
C12 C13 C14 . . 120.7(7) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C15 . . 118.3(7) ?
C13 C14 H14 . . 120.8 ?
C15 C14 H14 . . 120.8 ?
C10 C15 C14 . . 121.0(6) ?
C10 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C21 C16 C17 . . 120.6(6) ?
C21 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 120.0(7) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 120.1(6) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C20 C19 C18 . . 119.5(6) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C19 C20 C21 . . 122.0(6) ?
C19 C20 H20 . . 119.0 ?
C21 C20 H20 . . 119.0 ?
C20 C21 C16 . . 117.8(5) ?
C20 C21 C22 . . 123.9(5) ?
C16 C21 C22 . . 118.3(5) ?
O3 C22 C23 . . 122.9(5) ?
O3 C22 C21 . . 116.1(5) ?
C23 C22 C21 . . 120.9(5) ?
C22 C23 C24 . . 124.3(5) ?
C22 C23 H23 . . 117.8 ?
C24 C23 H23 . . 117.8 ?
O4 C24 C23 . . 123.6(5) ?
O4 C24 C25 . . 115.9(5) ?
C23 C24 C25 . . 120.4(5) ?
C30 C25 C26 . . 119.6(5) ?
C30 C25 C24 . . 119.7(5) ?
C26 C25 C24 . . 120.6(5) ?
C25 C26 C27 . . 119.2(6) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
C28 C27 C26 . . 120.7(7) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C29 C28 C27 . . 119.6(6) ?
C29 C28 H28 . . 120.2 ?
C27 C28 H28 . . 120.2 ?
C28 C29 C30 . . 121.7(6) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C25 C30 C29 . . 119.2(6) ?
C25 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
C37 O8 C36 . . 114.0(4) ?
C38 O9 C39 . . 112.8(5) ?
C40 O10 C31 . . 113.8(4) ?
O10 C31 C32 . . 111.2(5) ?
O10 C31 C36 . . 106.5(4) ?
C32 C31 C36 . . 110.9(5) ?
O10 C31 H31 . . 109.4 ?
C32 C31 H31 . . 109.4 ?
C36 C31 H31 . . 109.4 ?
C31 C32 C33 . . 111.1(5) ?
C31 C32 H32A . . 109.4 ?
C33 C32 H32A . . 109.4 ?
C31 C32 H32B . . 109.4 ?
C33 C32 H32B . . 109.4 ?
H32A C32 H32B . . 108.0 ?
C32 C33 C34 . . 110.5(6) ?
C32 C33 H33A . . 109.5 ?
C34 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
C34 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C33 C34 C35 . . 111.7(5) ?
C33 C34 H34A . . 109.3 ?
C35 C34 H34A . . 109.3 ?
C33 C34 H34B . . 109.3 ?
C35 C34 H34B . . 109.3 ?
H34A C34 H34B . . 107.9 ?
C36 C35 C34 . . 111.8(6) ?
C36 C35 H35A . . 109.3 ?
C34 C35 H35A . . 109.3 ?
C36 C35 H35B . . 109.3 ?
C34 C35 H35B . . 109.3 ?
H35A C35 H35B . . 107.9 ?
O8 C36 C35 . . 105.6(5) ?
O8 C36 C31 . . 112.8(4) ?
C35 C36 C31 . . 112.7(5) ?
O8 C36 H36 . . 108.5 ?
C35 C36 H36 . . 108.5 ?
C31 C36 H36 . . 108.5 ?
O8 C37 C38 . . 107.9(5) ?
O8 C37 H37A . . 110.1 ?
C38 C37 H37A . . 110.1 ?
O8 C37 H37B . . 110.1 ?
C38 C37 H37B . . 110.1 ?
H37A C37 H37B . . 108.4 ?
O9 C38 C37 . . 111.6(5) ?
O9 C38 H38A . . 109.3 ?
C37 C38 H38A . . 109.3 ?
O9 C38 H38B . . 109.3 ?
C37 C38 H38B . . 109.3 ?
H38A C38 H38B . . 108.0 ?
O9 C39 C40 . 3_566 113.3(5) ?
O9 C39 H39A . . 108.9 ?
C40 C39 H39A 3_566 . 108.9 ?
O9 C39 H39B . . 108.9 ?
C40 C39 H39B 3_566 . 108.9 ?
H39A C39 H39B . . 107.7 ?
O10 C40 C39 . 3_566 106.7(5) ?
O10 C40 H40A . . 110.4 ?
C39 C40 H40A 3_566 . 110.4 ?
O10 C40 H40B . . 110.4 ?
C39 C40 H40B 3_566 . 110.4 ?
H40A C40 H40B . . 108.6 ?
Cl2 C41 Cl3 . . 109.8(5) ?
Cl2 C41 Cl1 . . 111.7(5) ?
Cl3 C41 Cl1 . . 110.5(5) ?
Cl2 C41 H41 . . 108.2 ?
Cl3 C41 H41 . . 108.2 ?
Cl1 C41 H41 . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O5 . 1.764(4) yes
U1 O6 . 1.771(4) yes
U1 O2 . 2.312(4) yes
U1 O1 . 2.340(4) yes
U1 O4 . 2.348(4) yes
U1 O3 . 2.356(4) yes
U1 O1W . 2.465(4) yes
O1 C7 . 1.288(7) ?
O2 C9 . 1.280(6) ?
O3 C22 . 1.267(6) ?
O4 C24 . 1.277(6) ?
O1W H1W . 0.82 ?
O1W H2W . 0.84 ?
C1 C2 . 1.367(8) ?
C1 C6 . 1.406(8) ?
C1 H1 . 0.93 ?
C2 C3 . 1.364(10) ?
C2 H2 . 0.93 ?
C3 C4 . 1.385(10) ?
C3 H3 . 0.93 ?
C4 C5 . 1.355(9) ?
C4 H4 . 0.93 ?
C5 C6 . 1.386(8) ?
C5 H5 . 0.93 ?
C6 C7 . 1.496(8) ?
C7 C8 . 1.394(8) ?
C8 C9 . 1.394(8) ?
C8 H8 . 0.93 ?
C9 C10 . 1.490(8) ?
C10 C15 . 1.385(8) ?
C10 C11 . 1.396(8) ?
C11 C12 . 1.380(9) ?
C11 H11 . 0.93 ?
C12 C13 . 1.392(11) ?
C12 H12 . 0.93 ?
C13 C14 . 1.405(11) ?
C13 H13 . 0.93 ?
C14 C15 . 1.406(9) ?
C14 H14 . 0.93 ?
C15 H15 . 0.93 ?
C16 C21 . 1.381(8) ?
C16 C17 . 1.390(9) ?
C16 H16 . 0.93 ?
C17 C18 . 1.355(9) ?
C17 H17 . 0.93 ?
C18 C19 . 1.377(10) ?
C18 H18 . 0.93 ?
C19 C20 . 1.366(8) ?
C19 H19 . 0.93 ?
C20 C21 . 1.374(8) ?
C20 H20 . 0.93 ?
C21 C22 . 1.499(7) ?
C22 C23 . 1.381(8) ?
C23 C24 . 1.397(7) ?
C23 H23 . 0.93 ?
C24 C25 . 1.490(7) ?
C25 C30 . 1.382(8) ?
C25 C26 . 1.401(8) ?
C26 C27 . 1.409(9) ?
C26 H26 . 0.93 ?
C27 C28 . 1.375(10) ?
C27 H27 . 0.93 ?
C28 C29 . 1.351(10) ?
C28 H28 . 0.93 ?
C29 C30 . 1.409(8) ?
C29 H29 . 0.93 ?
C30 H30 . 0.93 ?
O8 C37 . 1.419(7) ?
O8 C36 . 1.427(7) ?
O9 C38 . 1.412(7) ?
O9 C39 . 1.445(7) ?
O10 C40 . 1.406(6) ?
O10 C31 . 1.432(6) ?
C31 C32 . 1.497(8) ?
C31 C36 . 1.522(8) ?
C31 H31 . 0.98 ?
C32 C33 . 1.506(10) ?
C32 H32A . 0.97 ?
C32 H32B . 0.97 ?
C33 C34 . 1.509(9) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C34 C35 . 1.541(8) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 C36 . 1.496(8) ?
C35 H35A . 0.97 ?
C35 H35B . 0.97 ?
C36 H36 . 0.98 ?
C37 C38 . 1.475(8) ?
C37 H37A . 0.97 ?
C37 H37B . 0.97 ?
C38 H38A . 0.97 ?
C38 H38B . 0.97 ?
C39 C40 3_566 1.504(8) ?
C39 H39A . 0.97 ?
C39 H39B . 0.97 ?
C40 C39 3_566 1.504(8) ?
C40 H40A . 0.97 ?
C40 H40B . 0.97 ?
Cl1 C41 . 1.759(9) ?
Cl2 C41 . 1.729(8) ?
Cl3 C41 . 1.749(11) ?
C41 H41 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O8 3_566 0.82 2.06 2.814(6) 152 yes
O1W H2W O9 1_555 0.84 1.96 2.775(5) 166 yes
C1 H1 O9 1_555 0.93 2.48 3.319(8) 150 yes
C5 H5 O6 3_666 0.93 2.50 3.410(8) 167 yes
C15 H15 O6 3_666 0.93 2.55 3.467(8) 167 yes
C41 H41 O6 1_555 0.98 2.30 3.153(10) 145 yes
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_site_symmetry_4
_geom_torsion
O5 U1 O1 C7 . 130.5(4)
O6 U1 O1 C7 . -49.1(4)
O2 U1 O1 C7 . 42.6(4)
O4 U1 O1 C7 . -133.5(4)
O3 U1 O1 C7 . 34.4(5)
O1W U1 O1 C7 . -140.4(4)
O5 U1 O2 C9 . -141.2(5)
O6 U1 O2 C9 . 38.5(5)
O1 U1 O2 C9 . -47.3(4)
O4 U1 O2 C9 . 128.9(4)
O3 U1 O2 C9 . 127.6(5)
O1W U1 O2 C9 . -52.0(5)
O5 U1 O3 C22 . 85.3(6)
O6 U1 O3 C22 . -95.3(6)
O2 U1 O3 C22 . 174.1(6)
O1 U1 O3 C22 . -177.8(5)
O4 U1 O3 C22 . -5.1(5)
O1W U1 O3 C22 . -6.2(7)
O5 U1 O4 C24 . -76.4(5)
O6 U1 O4 C24 . 103.6(5)
O2 U1 O4 C24 . 13.0(6)
O1 U1 O4 C24 . -173.3(5)
O3 U1 O4 C24 . 14.3(5)
O1W U1 O4 C24 . -166.4(5)
C6 C1 C2 C3 . 1.7(10)
C1 C2 C3 C4 . -1.8(11)
C2 C3 C4 C5 . 1.4(11)
C3 C4 C5 C6 . -0.9(11)
C4 C5 C6 C1 . 0.8(9)
C4 C5 C6 C7 . 179.5(6)
C2 C1 C6 C5 . -1.2(9)
C2 C1 C6 C7 . -179.9(6)
U1 O1 C7 C8 . -27.3(7)
U1 O1 C7 C6 . 155.7(3)
C5 C6 C7 O1 . -159.9(5)
C1 C6 C7 O1 . 18.7(7)
C5 C6 C7 C8 . 23.0(8)
C1 C6 C7 C8 . -158.4(5)
O1 C7 C8 C9 . -9.4(9)
C6 C7 C8 C9 . 167.5(5)
U1 O2 C9 C8 . 36.3(8)
U1 O2 C9 C10 . -145.9(4)
C7 C8 C9 O2 . 5.2(9)
C7 C8 C9 C10 . -172.5(5)
O2 C9 C10 C15 . 162.0(6)
C8 C9 C10 C15 . -20.2(9)
O2 C9 C10 C11 . -15.5(8)
C8 C9 C10 C11 . 162.3(6)
C15 C10 C11 C12 . 1.2(11)
C9 C10 C11 C12 . 178.8(7)
C10 C11 C12 C13 . -0.7(13)
C11 C12 C13 C14 . -0.8(15)
C12 C13 C14 C15 . 1.7(14)
C11 C10 C15 C14 . -0.3(10)
C9 C10 C15 C14 . -177.8(6)
C13 C14 C15 C10 . -1.2(12)
C21 C16 C17 C18 . 1.6(11)
C16 C17 C18 C19 . -1.5(11)
C17 C18 C19 C20 . 1.1(11)
C18 C19 C20 C21 . -0.7(10)
C19 C20 C21 C16 . 0.7(9)
C19 C20 C21 C22 . 178.3(6)
C17 C16 C21 C20 . -1.2(10)
C17 C16 C21 C22 . -178.9(6)
U1 O3 C22 C23 . -3.5(9)
U1 O3 C22 C21 . 175.8(4)
C20 C21 C22 O3 . -162.7(5)
C16 C21 C22 O3 . 14.9(8)
C20 C21 C22 C23 . 16.6(8)
C16 C21 C22 C23 . -165.8(6)
O3 C22 C23 C24 . 9.4(9)
C21 C22 C23 C24 . -169.8(5)
U1 O4 C24 C23 . -14.4(9)
U1 O4 C24 C25 . 169.4(4)
C22 C23 C24 O4 . -1.2(9)
C22 C23 C24 C25 . 174.8(5)
O4 C24 C25 C30 . 40.3(7)
C23 C24 C25 C30 . -136.0(6)
O4 C24 C25 C26 . -140.3(5)
C23 C24 C25 C26 . 43.4(8)
C30 C25 C26 C27 . -0.1(9)
C24 C25 C26 C27 . -179.6(5)
C25 C26 C27 C28 . 2.1(10)
C26 C27 C28 C29 . -1.7(11)
C27 C28 C29 C30 . -0.7(11)
C26 C25 C30 C29 . -2.2(9)
C24 C25 C30 C29 . 177.3(5)
C28 C29 C30 C25 . 2.7(10)
C40 O10 C31 C32 . -75.3(6)
C40 O10 C31 C36 . 163.8(5)
O10 C31 C32 C33 . -60.8(7)
C36 C31 C32 C33 . 57.5(7)
C31 C32 C33 C34 . -58.8(7)
C32 C33 C34 C35 . 55.3(8)
C33 C34 C35 C36 . -51.6(8)
C37 O8 C36 C35 . 169.6(5)
C37 O8 C36 C31 . -66.9(6)
C34 C35 C36 O8 . 174.2(5)
C34 C35 C36 C31 . 50.7(7)
O10 C31 C36 O8 . -52.3(6)
C32 C31 C36 O8 . -173.4(5)
O10 C31 C36 C35 . 67.2(6)
C32 C31 C36 C35 . -54.0(7)
C36 O8 C37 C38 . -172.3(5)
C39 O9 C38 C37 . -172.1(6)
O8 C37 C38 O9 . -171.1(5)
C38 O9 C39 C40 3_566 -71.2(7)
C31 O10 C40 C39 3_566 -174.5(4)
