#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109223.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_4109223
loop_
_publ_author_name
'Massimo Cametti'
'Maija Nissinen'
'Antonella Dalla Cort'
'Luigi Mandolini'
'Kari Rissanen'
_publ_contact_author_address
;NSC
Dept. of Chemistry
P.O. Box 35
40014 JYU
FINLAND 
;
_publ_contact_author_email       majoni@jyu.fi
_publ_contact_author_fax         +358142604756
_publ_contact_author_name        'Maija Nissinen'
_publ_contact_author_phone       +358142604242
_publ_section_title
;
 Ion Pair Recognition of Quaternary Ammonium and Iminium Salts by
 Uranyl-Salophen Compounds in Solution and in the Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3641
_journal_page_last               3648
_journal_paper_doi               10.1021/ja068561z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C198.33 H194.5 Cl5.33 N17.83 O24 U4'
_chemical_formula_weight         4353.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   54.1597(7)
_cell_length_b                   54.160
_cell_length_c                   33.1332(2)
_cell_measurement_temperature    173(2)
_cell_volume                     84168.4(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.750
_diffrn_measured_fraction_theta_max 0.750
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30532
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.4114
_exptl_absorpt_correction_T_min  0.3269
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             38880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2084
_refine_ls_number_reflns         15526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0091P)²+1794.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                12762
_reflns_number_total             15526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068561zsi20061207_085933.cif
_cod_data_source_block           ant023
_cod_original_cell_volume        84167.9(12)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C198.33 H194.50 Cl5.33 N17.83 O24 U4'
_cod_database_code               4109223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.394807(13) 0.052653(12) 0.907458(14) 0.02817(14) Uani 1 1 d . . .
U2 U 0.563141(13) 0.226212(12) 0.944047(14) 0.02852(15) Uani 1 1 d . . .
U3 U 0.457882(12) 0.152663(12) 0.707447(14) 0.02804(15) Uani 1 1 d . . .
U4 U 0.417493(13) 0.234957(12) 0.926632(14) 0.02792(15) Uani 1 1 d . . .
N7 N 0.3691(2) 0.0451(2) 0.8390(3) 0.026(3) Uani 1 1 d . . .
N7B N 0.5486(3) 0.1956(2) 1.0090(3) 0.026(3) Uani 1 1 d . . .
N7C N 0.5057(2) 0.1521(3) 0.7042(3) 0.026(3) Uani 1 1 d . . .
N7D N 0.4330(2) 0.2685(3) 0.8642(3) 0.029(3) Uani 1 1 d . . .
N27 N 0.3457(2) 0.0506(3) 0.9079(3) 0.027(3) Uani 1 1 d . . .
N27B N 0.5389(3) 0.2395(3) 1.0015(3) 0.029(3) Uani 1 1 d . . .
N27C N 0.4564(2) 0.1047(2) 0.7209(3) 0.026(3) Uani 1 1 d . . .
N27D N 0.4697(3) 0.2779(2) 0.9249(3) 0.030(3) Uani 1 1 d . . .
C1 C 0.3492(3) 0.0555(3) 0.8355(4) 0.031(4) Uani 1 1 d . . .
C1B C 0.5261(3) 0.1939(3) 1.0314(3) 0.028(4) Uani 1 1 d . . .
C1C C 0.5072(3) 0.1313(3) 0.7276(4) 0.029(4) Uani 1 1 d . . .
C1D C 0.4621(3) 0.2827(3) 0.8543(4) 0.026(4) Uani 1 1 d . . .
C2 C 0.3385(3) 0.0588(3) 0.8716(4) 0.035(4) Uani 1 1 d . . .
C2B C 0.5204(4) 0.2158(3) 1.0279(4) 0.033(4) Uani 1 1 d . . .
C2C C 0.4816(4) 0.1061(3) 0.7360(4) 0.038(4) Uani 1 1 d . . .
C2D C 0.4815(3) 0.2877(3) 0.8856(4) 0.035(4) Uani 1 1 d . . .
C3 C 0.3205(3) 0.0715(3) 0.8716(5) 0.038(4) Uani 1 1 d . . .
H3 H 0.3137 0.0745 0.8965 0.045 Uiso 1 1 calc R . .
C3B C 0.4978(4) 0.2149(4) 1.0490(4) 0.046(5) Uani 1 1 d . . .
H3B H 0.4941 0.2303 1.0466 0.055 Uiso 1 1 calc R . .
C3C C 0.4819(3) 0.0846(3) 0.7600(4) 0.034(4) Uani 1 1 d . . .
H3C H 0.4647 0.0674 0.7658 0.041 Uiso 1 1 calc R . .
C3D C 0.5106(4) 0.3009(3) 0.8774(4) 0.043(4) Uani 1 1 d . . .
H3D H 0.5239 0.3039 0.8982 0.052 Uiso 1 1 calc R . .
C4 C 0.3131(4) 0.0792(4) 0.8352(4) 0.047(5) Uani 1 1 d . . .
H4 H 0.3008 0.0869 0.8351 0.056 Uiso 1 1 calc R . .
C4B C 0.4806(4) 0.1919(4) 1.0735(4) 0.043(4) Uani 1 1 d . . .
H4B H 0.4653 0.1916 1.0881 0.051 Uiso 1 1 calc R . .
C4C C 0.5082(4) 0.0891(4) 0.7749(4) 0.046(5) Uani 1 1 d . . .
H4C H 0.5086 0.0749 0.7912 0.056 Uiso 1 1 calc R . .
C4D C 0.5197(4) 0.3097(3) 0.8381(5) 0.044(5) Uani 1 1 d . . .
H4D H 0.5396 0.3199 0.8330 0.053 Uiso 1 1 calc R . .
C5 C 0.3241(3) 0.0754(4) 0.7995(5) 0.040(4) Uani 1 1 d . . .
H5 H 0.3184 0.0798 0.7746 0.048 Uiso 1 1 calc R . .
C5B C 0.4857(4) 0.1695(4) 1.0766(4) 0.050(5) Uani 1 1 d . . .
H5B H 0.4738 0.1537 1.0932 0.059 Uiso 1 1 calc R . .
C5C C 0.5324(4) 0.1129(4) 0.7667(4) 0.043(5) Uani 1 1 d . . .
H5C H 0.5499 0.1153 0.7765 0.051 Uiso 1 1 calc R . .
C5D C 0.5014(4) 0.3043(4) 0.8063(4) 0.046(5) Uani 1 1 d . . .
H5D H 0.5084 0.3097 0.7796 0.056 Uiso 1 1 calc R . .
C6 C 0.3430(3) 0.0655(3) 0.7993(4) 0.036(4) Uani 1 1 d . . .
H6 H 0.3520 0.0654 0.7748 0.043 Uiso 1 1 calc R . .
C6B C 0.5082(3) 0.1699(4) 1.0556(4) 0.043(5) Uani 1 1 d . . .
H6B H 0.5114 0.1542 1.0574 0.052 Uiso 1 1 calc R . .
C6C C 0.5323(3) 0.1345(4) 0.7437(4) 0.037(4) Uani 1 1 d . . .
H6C H 0.5498 0.1516 0.7390 0.044 Uiso 1 1 calc R . .
C6D C 0.4724(4) 0.2909(4) 0.8142(4) 0.044(5) Uani 1 1 d . . .
H6D H 0.4594 0.2871 0.7927 0.052 Uiso 1 1 calc R . .
C8 C 0.3700(3) 0.0306(4) 0.8085(4) 0.037(4) Uani 1 1 d . . .
H8 H 0.3560 0.0261 0.7881 0.045 Uiso 1 1 calc R . .
C8B C 0.5624(3) 0.1841(3) 1.0254(4) 0.034(4) Uani 1 1 d . . .
H8B H 0.5588 0.1787 1.0530 0.041 Uiso 1 1 calc R . .
C8C C 0.5271(4) 0.1673(3) 0.6808(4) 0.035(4) Uani 1 1 d . . .
H8C H 0.5406 0.1613 0.6765 0.042 Uiso 1 1 calc R . .
C8D C 0.4166(4) 0.2752(4) 0.8435(4) 0.043(5) Uani 1 1 d . . .
H8D H 0.4257 0.2919 0.8273 0.052 Uiso 1 1 calc R . .
C9 C 0.3898(3) 0.0204(3) 0.8020(4) 0.035(4) Uani 1 1 d . . .
C9B C 0.5826(3) 0.1791(3) 1.0046(4) 0.031(4) Uani 1 1 d . . .
C9C C 0.5317(3) 0.1930(4) 0.6605(4) 0.033(4) Uani 1 1 d . . .
C9D C 0.3858(3) 0.2594(3) 0.8430(3) 0.022(3) Uani 1 1 d . . .
C10 C 0.4151(3) 0.0315(3) 0.8263(3) 0.026(4) Uani 1 1 d . . .
C10B C 0.5857(4) 0.1803(3) 0.9628(4) 0.033(4) Uani 1 1 d . . .
C10C C 0.5172(3) 0.2067(3) 0.6711(3) 0.026(4) Uani 1 1 d . . .
C10D C 0.3704(3) 0.2322(3) 0.8596(3) 0.024(4) Uani 1 1 d . . .
C11 C 0.4343(3) 0.0218(3) 0.8164(4) 0.030(4) Uani 1 1 d . . .
C11B C 0.6029(4) 0.1700(3) 0.9444(4) 0.034(4) Uani 1 1 d . . .
C11C C 0.5279(4) 0.2353(3) 0.6545(4) 0.037(4) Uani 1 1 d . . .
C11D C 0.3413(3) 0.2164(3) 0.8510(4) 0.031(4) Uani 1 1 d . . .
C12 C 0.4291(4) 0.0030(3) 0.7854(4) 0.033(4) Uani 1 1 d . . .
H12 H 0.4426 -0.0028 0.7793 0.039 Uiso 1 1 calc R . .
C12B C 0.6163(4) 0.1588(4) 0.9673(5) 0.048(5) Uani 1 1 d . . .
H12B H 0.6268 0.1511 0.9547 0.057 Uiso 1 1 calc R . .
C12C C 0.5501(4) 0.2473(4) 0.6293(4) 0.053(6) Uani 1 1 d . . .
H12C H 0.5565 0.2659 0.6193 0.064 Uiso 1 1 calc R . .
C12D C 0.3269(4) 0.2272(4) 0.8284(4) 0.043(5) Uani 1 1 d . . .
H12D H 0.3072 0.2159 0.8224 0.051 Uiso 1 1 calc R . .
C13 C 0.4032(4) -0.0080(4) 0.7621(4) 0.047(5) Uani 1 1 d . . .
H13 H 0.3989 -0.0219 0.7417 0.056 Uiso 1 1 calc R . .
C13B C 0.6140(3) 0.1590(3) 1.0098(4) 0.037(4) Uani 1 1 d . . .
H13B H 0.6240 0.1523 1.0259 0.045 Uiso 1 1 calc R . .
C13C C 0.5643(3) 0.2325(4) 0.6171(4) 0.038(4) Uani 1 1 d . . .
H13C H 0.5796 0.2408 0.5985 0.045 Uiso 1 1 calc R . .
C13D C 0.3431(4) 0.2555(4) 0.8148(4) 0.045(5) Uani 1 1 d . . .
H13D H 0.3335 0.2636 0.8009 0.053 Uiso 1 1 calc R . .
C14 C 0.3853(3) 0.0019(3) 0.7702(4) 0.033(4) Uani 1 1 d . . .
H14 H 0.3691 -0.0039 0.7535 0.040 Uiso 1 1 calc R . .
C14B C 0.5979(3) 0.1684(4) 1.0283(4) 0.047(5) Uani 1 1 d . . .
H14B H 0.5966 0.1681 1.0569 0.056 Uiso 1 1 calc R . .
C14C C 0.5553(3) 0.2060(4) 0.6330(4) 0.041(4) Uani 1 1 d . . .
H14C H 0.5649 0.1960 0.6256 0.049 Uiso 1 1 calc R . .
C14D C 0.3719(4) 0.2719(4) 0.8207(4) 0.041(4) Uani 1 1 d . . .
H14D H 0.3824 0.2908 0.8105 0.049 Uiso 1 1 calc R . .
C16 C 0.4764(4) 0.0212(4) 0.8372(4) 0.038(4) Uani 1 1 d . . .
H16A H 0.4865 0.0261 0.8110 0.046 Uiso 1 1 calc R . .
H16B H 0.4653 0.0002 0.8401 0.046 Uiso 1 1 calc R . .
C16B C 0.6173(4) 0.1601(4) 0.8814(4) 0.047(5) Uani 1 1 d . . .
H16C H 0.6092 0.1396 0.8874 0.056 Uiso 1 1 calc R . .
H16D H 0.6377 0.1703 0.8891 0.056 Uiso 1 1 calc R . .
C16C C 0.5215(4) 0.2758(4) 0.6570(4) 0.043(5) Uani 1 1 d . . .
H16E H 0.5215 0.2773 0.6272 0.051 Uiso 1 1 calc R . .
H16F H 0.5410 0.2887 0.6671 0.051 Uiso 1 1 calc R . .
C16D C 0.2982(3) 0.1706(3) 0.8589(4) 0.035(4) Uani 1 1 d . . .
H16G H 0.2950 0.1675 0.8295 0.043 Uiso 1 1 calc R . .
H16H H 0.2868 0.1788 0.8692 0.043 Uiso 1 1 calc R . .
C17 C 0.4976(4) 0.0352(3) 0.8728(4) 0.032(4) Uani 1 1 d . . .
C17B C 0.6142(3) 0.1643(4) 0.8373(4) 0.036(4) Uani 1 1 d . . .
C17C C 0.5008(3) 0.2833(3) 0.6752(4) 0.031(4) Uani 1 1 d . . .
C17D C 0.2899(4) 0.1432(4) 0.8796(4) 0.039(4) Uani 1 1 d . . .
C18 C 0.5266(4) 0.0498(4) 0.8646(4) 0.041(5) Uani 1 1 d . . .
H18 H 0.5331 0.0522 0.8376 0.049 Uiso 1 1 calc R . .
C18B C 0.6050(3) 0.1831(3) 0.8245(4) 0.037(4) Uani 1 1 d . . .
H18B H 0.5992 0.1923 0.8434 0.045 Uiso 1 1 calc R . .
C18C C 0.4758(3) 0.2644(4) 0.6909(4) 0.034(4) Uani 1 1 d . . .
H18C H 0.4707 0.2449 0.6920 0.040 Uiso 1 1 calc R . .
C18D C 0.3069(4) 0.1413(4) 0.9089(4) 0.039(4) Uani 1 1 d . . .
H18D H 0.3248 0.1572 0.9157 0.046 Uiso 1 1 calc R . .
C19 C 0.5468(3) 0.0615(3) 0.8973(4) 0.032(4) Uani 1 1 d . . .
C19B C 0.6047(3) 0.1881(4) 0.7809(4) 0.038(4) Uani 1 1 d . . .
C19C C 0.4565(3) 0.2726(4) 0.7061(4) 0.039(4) Uani 1 1 d . . .
C19D C 0.2964(4) 0.1138(4) 0.9293(4) 0.043(5) Uani 1 1 d . . .
C20 C 0.5761(4) 0.0769(4) 0.8918(5) 0.044(4) Uani 1 1 d . . .
H20 H 0.5839 0.0812 0.8653 0.053 Uiso 1 1 calc R . .
C20B C 0.5951(4) 0.2066(4) 0.7676(5) 0.049(5) Uani 1 1 d . . .
H20B H 0.5884 0.2152 0.7864 0.059 Uiso 1 1 calc R . .
C20C C 0.4294(4) 0.2518(4) 0.7222(4) 0.047(5) Uani 1 1 d . . .
H20C H 0.4245 0.2324 0.7236 0.057 Uiso 1 1 calc R . .
C20D C 0.3140(4) 0.1110(4) 0.9601(4) 0.057(5) Uani 1 1 d . . .
H20D H 0.3325 0.1264 0.9659 0.068 Uiso 1 1 calc R . .
C21 C 0.5939(4) 0.0859(4) 0.9244(6) 0.059(6) Uani 1 1 d . . .
H21 H 0.6139 0.0961 0.9201 0.071 Uiso 1 1 calc R . .
C21B C 0.5956(4) 0.2122(4) 0.7272(5) 0.053(5) Uani 1 1 d . . .
H21B H 0.5908 0.2258 0.7179 0.063 Uiso 1 1 calc R . .
C21C C 0.4108(4) 0.2600(4) 0.7355(4) 0.053(5) Uani 1 1 d . . .
H21C H 0.3925 0.2460 0.7451 0.063 Uiso 1 1 calc R . .
C21D C 0.3031(4) 0.0858(4) 0.9804(4) 0.049(5) Uani 1 1 d . . .
H21D H 0.3138 0.0839 1.0016 0.059 Uiso 1 1 calc R . .
C22 C 0.5837(4) 0.0805(4) 0.9633(5) 0.056(5) Uani 1 1 d . . .
H22 H 0.5966 0.0854 0.9853 0.068 Uiso 1 1 calc R . .
C22B C 0.6034(4) 0.1977(5) 0.6998(5) 0.064(6) Uani 1 1 d . . .
H22B H 0.6028 0.2009 0.6717 0.077 Uiso 1 1 calc R . .
C22C C 0.4179(5) 0.2884(5) 0.7352(4) 0.061(6) Uani 1 1 d . . .
H22C H 0.4047 0.2934 0.7460 0.073 Uiso 1 1 calc R . .
C22D C 0.2760(4) 0.0624(4) 0.9704(5) 0.062(6) Uani 1 1 d . . .
H22D H 0.2691 0.0449 0.9846 0.075 Uiso 1 1 calc R . .
C23 C 0.5555(4) 0.0684(4) 0.9703(4) 0.051(5) Uani 1 1 d . . .
H23 H 0.5487 0.0669 0.9971 0.061 Uiso 1 1 calc R . .
C23B C 0.6115(4) 0.1801(5) 0.7113(5) 0.059(6) Uani 1 1 d . . .
H23B H 0.6171 0.1713 0.6914 0.071 Uiso 1 1 calc R . .
C23C C 0.4428(4) 0.3092(4) 0.7204(4) 0.056(6) Uani 1 1 d . . .
H23C H 0.4470 0.3284 0.7201 0.068 Uiso 1 1 calc R . .
C23D C 0.2606(4) 0.0647(5) 0.9421(5) 0.055(5) Uani 1 1 d . . .
H23D H 0.2427 0.0485 0.9360 0.066 Uiso 1 1 calc R . .
C24 C 0.5357(4) 0.0577(3) 0.9373(4) 0.035(4) Uani 1 1 d . . .
C24B C 0.6124(3) 0.1730(4) 0.7531(5) 0.047(5) Uani 1 1 d . . .
C24C C 0.4633(4) 0.3016(4) 0.7047(4) 0.049(5) Uani 1 1 d . . .
C24D C 0.2693(4) 0.0905(4) 0.9195(5) 0.047(5) Uani 1 1 d . . .
C25 C 0.5057(4) 0.0426(4) 0.9433(5) 0.042(4) Uani 1 1 d . . .
H25 H 0.4984 0.0398 0.9700 0.051 Uiso 1 1 calc R . .
C25B C 0.6208(3) 0.1546(4) 0.7684(4) 0.043(5) Uani 1 1 d . . .
H25B H 0.6255 0.1442 0.7499 0.052 Uiso 1 1 calc R . .
C25C C 0.4903(4) 0.3221(4) 0.6893(5) 0.052(5) Uani 1 1 d . . .
H25C H 0.4960 0.3418 0.6899 0.062 Uiso 1 1 calc R . .
C25D C 0.2529(4) 0.0935(3) 0.8888(4) 0.041(4) Uani 1 1 d . . .
H25D H 0.2352 0.0777 0.8810 0.049 Uiso 1 1 calc R . .
C26 C 0.4869(4) 0.0319(3) 0.9113(4) 0.035(4) Uani 1 1 d . . .
H26 H 0.4669 0.0224 0.9157 0.042 Uiso 1 1 calc R . .
C26B C 0.6227(4) 0.1506(4) 0.8081(5) 0.046(5) Uani 1 1 d . . .
H26B H 0.6298 0.1386 0.8168 0.055 Uiso 1 1 calc R . .
C26C C 0.5078(4) 0.3136(3) 0.6739(4) 0.051(5) Uani 1 1 d . . .
H26C H 0.5252 0.3274 0.6617 0.061 Uiso 1 1 calc R . .
C26D C 0.2625(3) 0.1193(4) 0.8703(4) 0.043(5) Uani 1 1 d . . .
H26D H 0.2508 0.1214 0.8510 0.052 Uiso 1 1 calc R . .
C28 C 0.3265(3) 0.0400(3) 0.9360(4) 0.029(4) Uani 1 1 d . . .
H28 H 0.3077 0.0354 0.9291 0.034 Uiso 1 1 calc R . .
C28B C 0.5437(4) 0.2646(4) 1.0094(4) 0.038(4) Uani 1 1 d . . .
H28B H 0.5365 0.2665 1.0347 0.046 Uiso 1 1 calc R . .
C28C C 0.4350(4) 0.0793(4) 0.7122(4) 0.043(5) Uani 1 1 d . . .
H28C H 0.4388 0.0640 0.7142 0.052 Uiso 1 1 calc R . .
C28D C 0.4844(3) 0.2916(3) 0.9555(4) 0.031(4) Uani 1 1 d . . .
H28D H 0.5015 0.3089 0.9501 0.037 Uiso 1 1 calc R . .
C29 C 0.3317(3) 0.0345(3) 0.9774(4) 0.028(4) Uani 1 1 d . . .
C29B C 0.5582(3) 0.2902(3) 0.9860(4) 0.030(4) Uani 1 1 d . . .
C29C C 0.4064(3) 0.0717(3) 0.6998(4) 0.025(3) Uani 1 1 d . . .
C29D C 0.4780(4) 0.2837(3) 0.9976(4) 0.038(4) Uani 1 1 d . . .
C30 C 0.3596(3) 0.0466(3) 0.9921(3) 0.023(3) Uani 1 1 d . . .
C30B C 0.5643(3) 0.2878(3) 0.9448(4) 0.029(4) Uani 1 1 d . . .
C30C C 0.3969(3) 0.0915(3) 0.7056(3) 0.030(4) Uani 1 1 d . . .
C30D C 0.4574(3) 0.2556(3) 1.0083(4) 0.031(4) Uani 1 1 d . . .
C31 C 0.3631(4) 0.0449(3) 1.0347(4) 0.037(4) Uani 1 1 d . . .
C31B C 0.5764(3) 0.3134(3) 0.9212(4) 0.029(4) Uani 1 1 d . . .
C31C C 0.3678(3) 0.0820(3) 0.6970(3) 0.026(4) Uani 1 1 d . . .
C31D C 0.4542(3) 0.2488(3) 1.0515(4) 0.027(4) Uani 1 1 d . . .
C32 C 0.3386(4) 0.0319(4) 1.0596(4) 0.043(5) Uani 1 1 d . . .
H32 H 0.3409 0.0316 1.0880 0.051 Uiso 1 1 calc R . .
C32B C 0.5834(4) 0.3393(4) 0.9392(5) 0.044(4) Uani 1 1 d . . .
H32B H 0.5923 0.3563 0.9235 0.053 Uiso 1 1 calc R . .
C32C C 0.3496(3) 0.0551(3) 0.6813(4) 0.029(4) Uani 1 1 d . . .
H32C H 0.3305 0.0496 0.6744 0.034 Uiso 1 1 calc R . .
C32D C 0.4707(3) 0.2692(4) 1.0791(4) 0.036(4) Uani 1 1 d . . .
H32D H 0.4685 0.2643 1.1069 0.043 Uiso 1 1 calc R . .
C33 C 0.3120(4) 0.0198(4) 1.0439(5) 0.049(5) Uani 1 1 d . . .
H33 H 0.2959 0.0103 1.0612 0.059 Uiso 1 1 calc R . .
C33B C 0.5774(4) 0.3408(4) 0.9803(4) 0.039(4) Uani 1 1 d . . .
H33B H 0.5820 0.3585 0.9924 0.047 Uiso 1 1 calc R . .
C33C C 0.3600(3) 0.0360(4) 0.6757(4) 0.040(4) Uani 1 1 d . . .
H33C H 0.3478 0.0173 0.6654 0.047 Uiso 1 1 calc R . .
C33D C 0.4907(4) 0.2971(4) 1.0681(4) 0.048(5) Uani 1 1 d . . .
H33D H 0.5013 0.3110 1.0881 0.058 Uiso 1 1 calc R . .
C34 C 0.3080(4) 0.0213(4) 1.0031(4) 0.051(5) Uani 1 1 d . . .
H34 H 0.2893 0.0133 0.9924 0.061 Uiso 1 1 calc R . .
C34B C 0.5651(4) 0.3165(3) 1.0019(4) 0.040(4) Uani 1 1 d . . .
H34B H 0.5610 0.3175 1.0295 0.048 Uiso 1 1 calc R . .
C34C C 0.3879(4) 0.0445(4) 0.6851(4) 0.042(4) Uani 1 1 d . . .
H34C H 0.3946 0.0315 0.6816 0.051 Uiso 1 1 calc R . .
C34D C 0.4947(4) 0.3041(4) 1.0281(4) 0.042(4) Uani 1 1 d . . .
H34D H 0.5089 0.3228 1.0203 0.051 Uiso 1 1 calc R . .
C36 C 0.3968(4) 0.0600(4) 1.0882(4) 0.040(4) Uani 1 1 d . . .
H36A H 0.3879 0.0405 1.0998 0.049 Uiso 1 1 calc R . .
H36B H 0.3888 0.0706 1.1022 0.049 Uiso 1 1 calc R . .
C36B C 0.5983(3) 0.3349(3) 0.8583(4) 0.038(4) Uani 1 1 d . . .
H36C H 0.6166 0.3477 0.8721 0.046 Uiso 1 1 calc R . .
H36D H 0.5880 0.3455 0.8537 0.046 Uiso 1 1 calc R . .
C36C C 0.3331(4) 0.0966(4) 0.6893(5) 0.045(5) Uani 1 1 d . . .
H36E H 0.3175 0.0805 0.7042 0.053 Uiso 1 1 calc R . .
H36F H 0.3312 0.0916 0.6603 0.053 Uiso 1 1 calc R . .
C36D C 0.4262(4) 0.2136(4) 1.1010(4) 0.042(4) Uani 1 1 d . . .
H36G H 0.4212 0.2270 1.1139 0.050 Uiso 1 1 calc R . .
H36H H 0.4419 0.2136 1.1164 0.050 Uiso 1 1 calc R . .
C37 C 0.4280(4) 0.0748(3) 1.0936(4) 0.035(4) Uani 1 1 d . . .
C37B C 0.6036(3) 0.3239(3) 0.8178(4) 0.034(4) Uiso 1 1 d . . .
C37C C 0.3315(4) 0.1236(3) 0.6955(4) 0.036(4) Uani 1 1 d . . .
C37D C 0.4004(3) 0.1837(3) 1.0988(4) 0.030(4) Uani 1 1 d . . .
C38 C 0.4455(4) 0.0788(3) 1.0624(4) 0.038(4) Uani 1 1 d . . .
H38 H 0.4377 0.0732 1.0360 0.045 Uiso 1 1 calc R . .
C38B C 0.5959(3) 0.3313(3) 0.7830(4) 0.037(4) Uani 1 1 d . . .
H38B H 0.5869 0.3425 0.7835 0.044 Uiso 1 1 calc R . .
C38C C 0.3100(3) 0.1233(4) 0.7181(4) 0.038(4) Uani 1 1 d . . .
H38C H 0.2961 0.1062 0.7309 0.046 Uiso 1 1 calc R . .
C46D C 0.3774(3) 0.1791(4) 1.0757(4) 0.038(4) Uani 1 1 d . . .
H46D H 0.3780 0.1939 1.0596 0.045 Uiso 1 1 calc R . .
C39 C 0.4765(4) 0.0918(3) 1.0684(4) 0.041(5) Uani 1 1 d . . .
C39B C 0.6015(3) 0.3219(3) 0.7450(4) 0.040(4) Uani 1 1 d . . .
C39C C 0.3086(3) 0.1491(3) 0.7224(4) 0.032(4) Uiso 1 1 d . . .
C45D C 0.3538(4) 0.1527(4) 1.0765(4) 0.043(4) Uani 1 1 d . . .
H45D H 0.3374 0.1496 1.0617 0.052 Uiso 1 1 calc R . .
C40 C 0.4949(4) 0.0964(3) 1.0352(4) 0.041(4) Uani 1 1 d . . .
H40 H 0.4873 0.0917 1.0086 0.049 Uiso 1 1 calc R . .
C40B C 0.5940(4) 0.3284(4) 0.7067(4) 0.045(5) Uani 1 1 d . . .
H40B H 0.5838 0.3384 0.7055 0.054 Uiso 1 1 calc R . .
C40C C 0.2870(4) 0.1503(4) 0.7448(4) 0.052(5) Uani 1 1 d . . .
H40C H 0.2732 0.1337 0.7586 0.062 Uiso 1 1 calc R . .
C44D C 0.3526(3) 0.1297(3) 1.0985(4) 0.032(4) Uani 1 1 d . . .
C41 C 0.5240(4) 0.1080(4) 1.0415(5) 0.055(5) Uani 1 1 d . . .
H41 H 0.5361 0.1100 1.0195 0.066 Uiso 1 1 calc R . .
C41B C 0.6013(4) 0.3207(4) 0.6731(5) 0.051(5) Uani 1 1 d . . .
H41B H 0.5967 0.3260 0.6481 0.062 Uiso 1 1 calc R . .
C41C C 0.2855(4) 0.1740(5) 0.7469(4) 0.057(6) Uani 1 1 d . . .
H41C H 0.2704 0.1743 0.7612 0.069 Uiso 1 1 calc R . .
C43D C 0.3273(4) 0.1022(4) 1.1000(5) 0.053(5) Uani 1 1 d . . .
H43D H 0.3110 0.0992 1.0854 0.064 Uiso 1 1 calc R . .
C42 C 0.5355(4) 0.1167(4) 1.0804(6) 0.061(6) Uani 1 1 d . . .
H42 H 0.5555 0.1251 1.0848 0.073 Uiso 1 1 calc R . .
C42B C 0.6152(4) 0.3053(5) 0.6724(5) 0.083(9) Uani 1 1 d . . .
H42B H 0.6199 0.3000 0.6475 0.099 Uiso 1 1 calc R . .
C42C C 0.3076(5) 0.1998(5) 0.7269(5) 0.067(6) Uani 1 1 d . . .
H42C H 0.3069 0.2170 0.7286 0.080 Uiso 1 1 calc R . .
C42D C 0.3259(5) 0.0803(4) 1.1215(5) 0.058(6) Uani 1 1 d . . .
H42D H 0.3090 0.0622 1.1221 0.070 Uiso 1 1 calc R . .
C43 C 0.5177(4) 0.1128(3) 1.1116(5) 0.051(5) Uani 1 1 d . . .
H43 H 0.5255 0.1178 1.1380 0.062 Uiso 1 1 calc R . .
C43B C 0.6222(4) 0.2975(4) 0.7088(5) 0.054(5) Uani 1 1 d . . .
H43B H 0.6316 0.2867 0.7087 0.065 Uiso 1 1 calc R . .
C43C C 0.3286(4) 0.1995(4) 0.7063(5) 0.056(5) Uani 1 1 d . . .
H43C H 0.3426 0.2164 0.6933 0.067 Uiso 1 1 calc R . .
C41D C 0.3504(4) 0.0851(5) 1.1430(5) 0.056(5) Uani 1 1 d . . .
H41D H 0.3498 0.0700 1.1584 0.068 Uiso 1 1 calc R . .
C44 C 0.4883(4) 0.1018(4) 1.1068(5) 0.042(4) Uani 1 1 d . . .
C44B C 0.6155(3) 0.3054(3) 0.7458(4) 0.036(4) Uani 1 1 d . . .
C44C C 0.3303(3) 0.1744(4) 0.7036(4) 0.037(4) Uani 1 1 d . . .
C40D C 0.3750(5) 0.1110(4) 1.1424(4) 0.055(6) Uani 1 1 d . . .
H40D H 0.3911 0.1134 1.1570 0.065 Uiso 1 1 calc R . .
C45 C 0.4682(4) 0.0967(4) 1.1385(4) 0.045(5) Uani 1 1 d . . .
H45 H 0.4752 0.1027 1.1651 0.055 Uiso 1 1 calc R . .
C45B C 0.6219(4) 0.2980(4) 0.7839(5) 0.043(4) Uani 1 1 d . . .
H45B H 0.6308 0.2867 0.7851 0.052 Uiso 1 1 calc R . .
C45C C 0.3517(4) 0.1731(4) 0.6820(4) 0.043(4) Uani 1 1 d . . .
H45C H 0.3660 0.1898 0.6692 0.052 Uiso 1 1 calc R . .
C39D C 0.3768(4) 0.1338(4) 1.1208(4) 0.041(5) Uani 1 1 d . . .
C46 C 0.4407(4) 0.0842(4) 1.1326(4) 0.043(5) Uani 1 1 d . . .
H46 H 0.4286 0.0813 1.1550 0.052 Uiso 1 1 calc R . .
C46B C 0.6157(4) 0.3068(4) 0.8181(5) 0.044(5) Uani 1 1 d . . .
H46B H 0.6198 0.3011 0.8432 0.053 Uiso 1 1 calc R . .
C46C C 0.3527(4) 0.1487(4) 0.6788(4) 0.042(4) Uani 1 1 d . . .
H46C H 0.3681 0.1489 0.6649 0.051 Uiso 1 1 calc R . .
C38D C 0.4012(4) 0.1630(4) 1.1203(4) 0.036(4) Uani 1 1 d . . .
H38D H 0.4178 0.1673 1.1353 0.044 Uiso 1 1 calc R . .
O1 O 0.3752(2) 0.0148(2) 0.9138(3) 0.038(3) Uani 1 1 d . . .
O1B O 0.5292(2) 0.2031(2) 0.9228(2) 0.036(3) Uani 1 1 d . . .
O1C O 0.4629(2) 0.1600(2) 0.7609(2) 0.035(3) Uani 1 1 d . . .
O1D O 0.4075(2) 0.2589(2) 0.9491(3) 0.036(3) Uani 1 1 d . . .
O2 O 0.4123(2) 0.0902(2) 0.8989(3) 0.040(3) Uani 1 1 d . . .
O2B O 0.5964(2) 0.2488(2) 0.9680(2) 0.034(3) Uani 1 1 d . . .
O2C O 0.4542(2) 0.1442(2) 0.6550(2) 0.036(3) Uani 1 1 d . . .
O2D O 0.4299(2) 0.2139(2) 0.9025(2) 0.031(3) Uani 1 1 d . . .
O10 O 0.4201(2) 0.0493(2) 0.8564(2) 0.033(3) Uani 1 1 d . . .
O10B O 0.5724(2) 0.1901(2) 0.9400(3) 0.041(3) Uani 1 1 d . . .
O10C O 0.4962(2) 0.1970(2) 0.6967(3) 0.033(3) Uani 1 1 d . . .
O10D O 0.3829(2) 0.2205(2) 0.8795(3) 0.034(3) Uani 1 1 d . . .
O15 O 0.4584(2) 0.0337(2) 0.8410(2) 0.035(3) Uani 1 1 d . . .
O15B O 0.6025(2) 0.1711(3) 0.9031(3) 0.044(3) Uani 1 1 d . . .
O15C O 0.5122(2) 0.2474(2) 0.6689(3) 0.043(3) Uani 1 1 d . . .
O15D O 0.3276(2) 0.1893(2) 0.8669(3) 0.044(3) Uani 1 1 d . . .
O30 O 0.3825(2) 0.0603(2) 0.9702(2) 0.036(3) Uani 1 1 d . . .
O30B O 0.5582(2) 0.2638(2) 0.9271(2) 0.032(3) Uani 1 1 d . . .
O30C O 0.4132(2) 0.1174(2) 0.7202(2) 0.028(2) Uani 1 1 d . . .
O30D O 0.4419(2) 0.2359(2) 0.9823(2) 0.031(3) Uani 1 1 d . . .
O35 O 0.3911(2) 0.0585(2) 1.0473(3) 0.042(3) Uani 1 1 d . . .
O35B O 0.5813(2) 0.3097(2) 0.8818(2) 0.039(3) Uani 1 1 d . . .
O35C O 0.3599(2) 0.1021(2) 0.7040(3) 0.038(3) Uani 1 1 d . . .
O35D O 0.4344(2) 0.2214(2) 1.0587(2) 0.032(3) Uani 1 1 d . . .
N50 N 0.5084(3) 0.1262(3) 0.8905(4) 0.054(4) Uani 1 1 d . . .
C51 C 0.4992(4) 0.1335(4) 0.9277(5) 0.066(6) Uiso 1 1 d . . .
H51A H 0.5148 0.1409 0.9475 0.099 Uiso 1 1 calc R . .
H51B H 0.4826 0.1165 0.9387 0.099 Uiso 1 1 calc R . .
H51C H 0.4940 0.1482 0.9221 0.099 Uiso 1 1 calc R . .
C52 C 0.4864(7) 0.1009(7) 0.8716(8) 0.129(10) Uiso 1 1 d . . .
H52A H 0.4708 0.1039 0.8635 0.193 Uiso 1 1 calc R . .
H52B H 0.4793 0.0850 0.8907 0.193 Uiso 1 1 calc R . .
H52C H 0.4942 0.0965 0.8477 0.193 Uiso 1 1 calc R . .
C53 C 0.5278(5) 0.1507(5) 0.8666(6) 0.072(6) Uiso 1 1 d . . .
H53A H 0.5175 0.1598 0.8554 0.108 Uiso 1 1 calc R . .
H53B H 0.5356 0.1446 0.8446 0.108 Uiso 1 1 calc R . .
H53C H 0.5434 0.1644 0.8838 0.108 Uiso 1 1 calc R . .
C54 C 0.5265(11) 0.1130(11) 0.9019(13) 0.24(2) Uiso 1 1 d . . .
H54A H 0.5155 0.0923 0.8975 0.366 Uiso 1 1 calc R . .
H54B H 0.5319 0.1168 0.9304 0.366 Uiso 1 1 calc R . .
H54C H 0.5437 0.1213 0.8852 0.366 Uiso 1 1 calc R . .
N50B N 0.3881(3) 0.1656(3) 0.8110(4) 0.058(5) Uani 1 1 d . . .
C51B C 0.4143(4) 0.1919(4) 0.8083(5) 0.066(6) Uiso 1 1 d . . .
H51D H 0.4272 0.1928 0.8297 0.098 Uiso 1 1 calc R . .
H51E H 0.4107 0.2078 0.8113 0.098 Uiso 1 1 calc R . .
H51F H 0.4231 0.1932 0.7819 0.098 Uiso 1 1 calc R . .
C52B C 0.3834(8) 0.1460(8) 0.7831(9) 0.150(13) Uiso 1 1 d . . .
H52D H 0.3647 0.1290 0.7879 0.224 Uiso 1 1 calc R . .
H52E H 0.3983 0.1408 0.7848 0.224 Uiso 1 1 calc R . .
H52F H 0.3836 0.1537 0.7563 0.224 Uiso 1 1 calc R . .
C53B C 0.3772(5) 0.1569(5) 0.8516(6) 0.082(7) Uiso 1 1 d . . .
H53D H 0.3568 0.1428 0.8505 0.123 Uiso 1 1 calc R . .
H53E H 0.3800 0.1736 0.8671 0.123 Uiso 1 1 calc R . .
H53F H 0.3873 0.1484 0.8648 0.123 Uiso 1 1 calc R . .
C54B C 0.3655(9) 0.1710(9) 0.7918(11) 0.195(17) Uiso 1 1 d . . .
H54D H 0.3640 0.1856 0.8073 0.293 Uiso 1 1 calc R . .
H54E H 0.3471 0.1533 0.7917 0.293 Uiso 1 1 calc R . .
H54F H 0.3711 0.1777 0.7640 0.293 Uiso 1 1 calc R . .
N50C N 0.5224(4) 0.2346(3) 0.7984(4) 0.052(4) Uani 1 1 d . . .
C51C C 0.4951(5) 0.2306(5) 0.7822(6) 0.078(6) Uiso 1 1 d . . .
H51G H 0.4792 0.2150 0.7967 0.116 Uiso 1 1 calc R . .
H51H H 0.4937 0.2259 0.7534 0.116 Uiso 1 1 calc R . .
H51I H 0.4944 0.2482 0.7858 0.116 Uiso 1 1 calc R . .
C52C C 0.5234(5) 0.2082(5) 0.7988(6) 0.075(6) Uiso 1 1 d . . .
H52G H 0.5417 0.2118 0.8101 0.113 Uiso 1 1 calc R . .
H52H H 0.5215 0.2009 0.7712 0.113 Uiso 1 1 calc R . .
H52I H 0.5078 0.1940 0.8154 0.113 Uiso 1 1 calc R . .
C53C C 0.5349(8) 0.2518(7) 0.8313(9) 0.151(13) Uiso 1 1 d . . .
H53G H 0.5227 0.2433 0.8550 0.226 Uiso 1 1 calc R . .
H53H H 0.5373 0.2707 0.8262 0.226 Uiso 1 1 calc R . .
H53I H 0.5536 0.2536 0.8361 0.226 Uiso 1 1 calc R . .
C54C C 0.5441(9) 0.2560(9) 0.7692(11) 0.196(17) Uiso 1 1 d . . .
H54G H 0.5343 0.2613 0.7490 0.293 Uiso 1 1 calc R . .
H54H H 0.5541 0.2474 0.7557 0.293 Uiso 1 1 calc R . .
H54I H 0.5579 0.2730 0.7840 0.293 Uiso 1 1 calc R . .
N50D N 0.4157(4) 0.1406(3) 0.9850(4) 0.060(5) Uani 1 1 d . . .
C51D C 0.4342(5) 0.1281(5) 0.9852(6) 0.072(6) Uiso 1 1 d . . .
H51J H 0.4517 0.1405 1.0002 0.109 Uiso 1 1 calc R . .
H51K H 0.4391 0.1260 0.9574 0.109 Uiso 1 1 calc R . .
H51L H 0.4243 0.1093 0.9982 0.109 Uiso 1 1 calc R . .
C52D C 0.4257(9) 0.1679(9) 0.9967(11) 0.183(16) Uiso 1 1 d . . .
H52J H 0.4321 0.1804 0.9730 0.274 Uiso 1 1 calc R . .
H52K H 0.4419 0.1736 1.0152 0.274 Uiso 1 1 calc R . .
H52L H 0.4106 0.1695 1.0106 0.274 Uiso 1 1 calc R . .
C53D C 0.3966(5) 0.1317(5) 0.9512(5) 0.075(6) Uiso 1 1 d . . .
H53J H 0.4046 0.1462 0.9300 0.113 Uiso 1 1 calc R . .
H53K H 0.3781 0.1290 0.9598 0.113 Uiso 1 1 calc R . .
H53L H 0.3941 0.1136 0.9407 0.113 Uiso 1 1 calc R . .
C54D C 0.3993(8) 0.1282(8) 1.0245(9) 0.163(14) Uiso 1 1 d . . .
H54J H 0.4099 0.1409 1.0469 0.244 Uiso 1 1 calc R . .
H54K H 0.3971 0.1093 1.0291 0.244 Uiso 1 1 calc R . .
H54L H 0.3805 0.1265 1.0226 0.244 Uiso 1 1 calc R . .
N50E N 0.6667 0.3333 0.9638(7) 0.064(8) Uani 1 3 d S . .
C51E C 0.6667 0.3333 0.9230(15) 0.16(2) Uiso 1 3 d S . .
H51M H 0.6671 0.3165 0.9132 0.242 Uiso 0.33 1 calc PR . .
H51N H 0.6835 0.3506 0.9132 0.242 Uiso 0.33 1 calc PR . .
H51O H 0.6494 0.3329 0.9132 0.242 Uiso 0.33 1 calc PR . .
C52E C 0.6388(5) 0.3289(6) 0.9813(6) 0.091(7) Uiso 1 1 d . . .
H52M H 0.6345 0.3430 0.9699 0.137 Uiso 1 1 calc R . .
H52N H 0.6405 0.3311 1.0107 0.137 Uiso 1 1 calc R . .
H52O H 0.6234 0.3097 0.9746 0.137 Uiso 1 1 calc R . .
N50F N 0.2261(4) -0.0480(3) 1.2286(4) 0.059(4) Uani 1 1 d . . .
C51F C 0.2447(5) -0.0285(5) 1.2594(6) 0.078(6) Uiso 1 1 d . . .
H51P H 0.2332 -0.0283 1.2821 0.116 Uiso 1 1 calc R . .
H51Q H 0.2556 -0.0092 1.2480 0.116 Uiso 1 1 calc R . .
H51R H 0.2579 -0.0347 1.2688 0.116 Uiso 1 1 calc R . .
C52F C 0.2056(5) -0.0391(5) 1.2182(6) 0.083(7) Uiso 1 1 d . . .
H52P H 0.1960 -0.0482 1.1928 0.124 Uiso 1 1 calc R . .
H52Q H 0.2155 -0.0183 1.2150 0.124 Uiso 1 1 calc R . .
H52R H 0.1914 -0.0447 1.2397 0.124 Uiso 1 1 calc R . .
C53F C 0.2425(5) -0.0455(6) 1.1931(6) 0.094(8) Uiso 1 1 d . . .
H53M H 0.2555 -0.0528 1.1990 0.141 Uiso 1 1 calc R . .
H53N H 0.2537 -0.0254 1.1851 0.141 Uiso 1 1 calc R . .
H53O H 0.2297 -0.0566 1.1710 0.141 Uiso 1 1 calc R . .
C54F C 0.2126(10) -0.0755(9) 1.2435(12) 0.207(18) Uiso 1 1 d . . .
H54M H 0.1926 -0.0855 1.2350 0.311 Uiso 1 1 calc R . .
H54N H 0.2137 -0.0750 1.2730 0.311 Uiso 1 1 calc R . .
H54O H 0.2221 -0.0856 1.2330 0.311 Uiso 1 1 calc R . .
N90 N 0.4644(8) 0.1791(8) 0.8844(9) 0.070(9) Uiso 0.50 1 d P A 1
C92 C 0.4881(7) 0.2247(7) 0.9301(8) 0.040(8) Uiso 0.50 1 d P A 1
C91 C 0.4752(9) 0.1989(9) 0.9034(11) 0.063(11) Uiso 0.50 1 d P A 1
N90B N 0.4528(8) 0.1542(8) 0.8567(9) 0.066(9) Uiso 0.50 1 d P B 2
C91B C 0.4412(9) 0.1335(9) 0.8391(10) 0.056(10) Uiso 0.50 1 d P B 2
C92B C 0.4289(7) 0.1082(7) 0.8134(8) 0.037(8) Uiso 0.50 1 d P B 2
N103 N 0.5241(7) 0.1141(7) 0.6313(8) 0.160(11) Uiso 1 1 d . . .
C104 C 0.5098(7) 0.1193(7) 0.6131(8) 0.109(9) Uiso 1 1 d . . .
C105 C 0.4840(7) 0.1166(7) 0.5993(8) 0.124(10) Uiso 1 1 d . . .
H10A H 0.4795 0.1076 0.5727 0.187 Uiso 1 1 calc R . .
H10B H 0.4860 0.1355 0.5974 0.187 Uiso 1 1 calc R . .
H10C H 0.4687 0.1049 0.6183 0.187 Uiso 1 1 calc R . .
N109 N 0.4495(7) 0.3430(7) 0.8622(9) 0.159(11) Uiso 1 1 d . . .
C110 C 0.4380(7) 0.3340(6) 0.8927(8) 0.107(9) Uiso 1 1 d . . .
C111 C 0.4252(6) 0.3243(7) 0.9292(8) 0.118(10) Uiso 1 1 d . . .
H11A H 0.4094 0.3046 0.9263 0.177 Uiso 1 1 calc R . .
H11B H 0.4178 0.3364 0.9389 0.177 Uiso 1 1 calc R . .
H11C H 0.4391 0.3248 0.9485 0.177 Uiso 1 1 calc R . .
N112 N 0.5804(7) 0.2193(7) 1.1081(8) 0.158(10) Uiso 1 1 d . . .
C113 C 0.5987(6) 0.2377(6) 1.0871(7) 0.095(8) Uiso 1 1 d . . .
C114 C 0.6155(6) 0.2585(6) 1.0625(8) 0.114(9) Uiso 1 1 d . . .
H11D H 0.6061 0.2691 1.0544 0.171 Uiso 1 1 calc R . .
H11E H 0.6195 0.2505 1.0386 0.171 Uiso 1 1 calc R . .
H11F H 0.6334 0.2713 1.0764 0.171 Uiso 1 1 calc R . .
N115 N 0.3268(7) 0.0255(7) 1.2300(8) 0.062(9) Uiso 0.50 1 d P . .
C116 C 0.3550(8) 0.0435(8) 1.2259(9) 0.044(8) Uiso 0.50 1 d P . .
C117 C 0.3756(9) 0.0555(9) 1.2191(11) 0.067(11) Uiso 0.50 1 d P . .
H11G H 0.3818 0.0443 1.2033 0.100 Uiso 0.50 1 calc PR . .
H11H H 0.3868 0.0620 1.2441 0.100 Uiso 0.50 1 calc PR . .
H11I H 0.3785 0.0721 1.2033 0.100 Uiso 0.50 1 calc PR . .
Cl1B Cl 0.58854(10) 0.23684(9) 0.86989(10) 0.0425(11) Uani 1 1 d . . .
Cl1C Cl 0.43111(9) 0.18363(9) 0.69859(12) 0.0461(11) Uani 1 1 d . . .
Cl1D Cl 0.37465(9) 0.18908(10) 0.96522(11) 0.0455(11) Uani 1 1 d . . .
Cl1E Cl 0.26481(15) 0.02942(13) 1.19003(18) 0.0912(19) Uani 1 1 d . . .
Cl1F Cl 0.6667 0.3333 1.0825(2) 0.093(4) Uani 1 3 d S . .
Cl1 Cl 0.43926(9) 0.05708(10) 0.95169(10) 0.0457(11) 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'
N N 0.0061 0.0033 '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
O2 U1 O1 175.9(5) . .
O2 U1 O10 88.6(4) . .
O1 U1 O10 91.8(4) . .
O2 U1 O30 88.5(4) . .
O1 U1 O30 92.4(4) . .
O10 U1 O30 161.4(3) . .
O2 U1 N7 88.8(4) . .
O1 U1 N7 87.6(4) . .
O10 U1 N7 68.1(3) . .
O30 U1 N7 130.2(4) . .
O2 U1 N27 89.9(5) . .
O1 U1 N27 86.7(4) . .
O10 U1 N27 130.8(3) . .
O30 U1 N27 67.6(3) . .
N7 U1 N27 62.7(3) . .
O2 U1 Cl1 92.4(4) . .
O1 U1 Cl1 91.7(3) . .
O10 U1 Cl1 82.2(3) . .
O30 U1 Cl1 79.6(3) . .
N7 U1 Cl1 150.2(3) . .
N27 U1 Cl1 147.0(2) . .
O1B U2 O2B 176.9(4) . .
O1B U2 O30B 89.5(4) . .
O2B U2 O30B 91.6(4) . .
O1B U2 O10B 88.0(4) . .
O2B U2 O10B 91.9(4) . .
O30B U2 O10B 161.5(3) . .
O1B U2 N7B 90.0(4) . .
O2B U2 N7B 87.0(4) . .
O30B U2 N7B 130.5(3) . .
O10B U2 N7B 67.8(4) . .
O1B U2 N27B 89.9(4) . .
O2B U2 N27B 87.8(4) . .
O30B U2 N27B 68.2(3) . .
O10B U2 N27B 130.1(4) . .
N7B U2 N27B 62.3(4) . .
O1B U2 Cl1B 91.5(3) . .
O2B U2 Cl1B 91.5(3) . .
O30B U2 Cl1B 82.0(2) . .
O10B U2 Cl1B 79.8(3) . .
N7B U2 Cl1B 147.5(3) . .
N27B U2 Cl1B 150.2(3) . .
O2C U3 O1C 176.1(5) . .
O2C U3 O30C 91.7(4) . .
O1C U3 O30C 89.0(4) . .
O2C U3 O10C 92.6(4) . .
O1C U3 O10C 87.9(4) . .
O30C U3 O10C 161.4(4) . .
O2C U3 N27C 88.0(4) . .
O1C U3 N27C 88.7(4) . .
O30C U3 N27C 68.7(3) . .
O10C U3 N27C 129.6(3) . .
O2C U3 N7C 86.6(4) . .
O1C U3 N7C 90.0(4) . .
O30C U3 N7C 130.6(4) . .
O10C U3 N7C 67.8(4) . .
N27C U3 N7C 61.9(4) . .
O2C U3 Cl1C 91.7(3) . .
O1C U3 Cl1C 92.2(4) . .
O30C U3 Cl1C 82.2(3) . .
O10C U3 Cl1C 79.5(3) . .
N27C U3 Cl1C 150.9(3) . .
N7C U3 Cl1C 147.1(3) . .
O2D U4 O1D 175.0(5) . .
O2D U4 O30D 88.8(4) . .
O1D U4 O30D 91.6(4) . .
O2D U4 O10D 88.8(4) . .
O1D U4 O10D 92.4(4) . .
O30D U4 O10D 161.7(4) . .
O2D U4 N7D 89.8(4) . .
O1D U4 N7D 86.2(4) . .
O30D U4 N7D 130.8(4) . .
O10D U4 N7D 67.3(4) . .
O2D U4 N27D 88.4(4) . .
O1D U4 N27D 87.1(4) . .
O30D U4 N27D 68.7(3) . .
O10D U4 N27D 129.3(3) . .
N7D U4 N27D 62.1(3) . .
O2D U4 Cl1D 92.8(3) . .
O1D U4 Cl1D 92.2(3) . .
O30D U4 Cl1D 81.9(3) . .
O10D U4 Cl1D 80.1(3) . .
N7D U4 Cl1D 147.2(3) . .
N27D U4 Cl1D 150.6(2) . .
C8 N7 C1 115.6(11) . .
C8 N7 U1 127.0(10) . .
C1 N7 U1 117.0(7) . .
C8B N7B C1B 115.8(11) . .
C8B N7B U2 125.9(10) . .
C1B N7B U2 117.8(9) . .
C8C N7C C1C 117.0(12) . .
C8C N7C U3 126.4(10) . .
C1C N7C U3 116.3(9) . .
C8D N7D C1D 117.4(12) . .
C8D N7D U4 125.7(10) . .
C1D N7D U4 116.6(8) . .
C28 N27 C2 117.7(12) . .
C28 N27 U1 126.8(9) . .
C2 N27 U1 115.0(8) . .
C28B N27B C2B 119.8(12) . .
C28B N27B U2 125.5(10) . .
C2B N27B U2 114.4(8) . .
C28C N27C C2C 117.1(13) . .
C28C N27C U3 125.4(10) . .
C2C N27C U3 117.3(9) . .
C28D N27D C2D 118.4(12) . .
C28D N27D U4 125.6(9) . .
C2D N27D U4 115.8(8) . .
C2 C1 C6 119.1(14) . .
C2 C1 N7 115.0(12) . .
C6 C1 N7 125.4(12) . .
C2B C1B N7B 117.6(13) . .
C2B C1B C6B 119.4(15) . .
N7B C1B C6B 122.9(14) . .
C6C C1C N7C 123.9(14) . .
C6C C1C C2C 118.4(14) . .
N7C C1C C2C 117.6(14) . .
C2D C1D N7D 117.5(11) . .
C2D C1D C6D 119.5(14) . .
N7D C1D C6D 123.0(13) . .
C1 C2 N27 120.0(13) . .
C1 C2 C3 119.2(14) . .
N27 C2 C3 120.7(13) . .
C1B C2B C3B 120.2(15) . .
C1B C2B N27B 117.4(13) . .
C3B C2B N27B 122.4(14) . .
C1C C2C N27C 116.1(13) . .
C1C C2C C3C 119.8(15) . .
N27C C2C C3C 124.1(14) . .
C3D C2D C1D 120.0(12) . .
C3D C2D N27D 123.4(14) . .
C1D C2D N27D 116.6(13) . .
C4 C3 C2 120.3(15) . .
C4B C3B C2B 120.6(16) . .
C4C C3C C2C 118.7(15) . .
C4D C3D C2D 118.3(15) . .
C5 C4 C3 119.0(15) . .
C5B C4B C3B 119.8(16) . .
C5C C4C C3C 121.2(16) . .
C5D C4D C3D 123.6(16) . .
C6 C5 C4 121.2(14) . .
C4B C5B C6B 120.5(16) . .
C4C C5C C6C 120.7(16) . .
C4D C5D C6D 118.3(14) . .
C5 C6 C1 120.7(13) . .
C5B C6B C1B 119.4(17) . .
C1C C6C C5C 121.1(15) . .
C5D C6D C1D 120.2(15) . .
N7 C8 C9 127.2(13) . .
N7B C8B C9B 124.5(13) . .
N7C C8C C9C 124.4(15) . .
N7D C8D C9D 125.7(15) . .
C14 C9 C10 120.8(14) . .
C14 C9 C8 119.4(14) . .
C10 C9 C8 119.5(13) . .
C10B C9B C8B 123.7(13) . .
C10B C9B C14B 118.5(14) . .
C8B C9B C14B 117.3(12) . .
C10C C9C C14C 120.5(15) . .
C10C C9C C8C 121.9(13) . .
C14C C9C C8C 117.0(15) . .
C10D C9D C8D 121.9(13) . .
C10D C9D C14D 121.5(13) . .
C8D C9D C14D 116.3(14) . .
O10 C10 C11 121.8(12) . .
O10 C10 C9 122.2(13) . .
C11 C10 C9 115.9(12) . .
O10B C10B C9B 120.7(13) . .
O10B C10B C11B 120.0(12) . .
C9B C10B C11B 119.3(14) . .
O10C C10C C9C 125.0(13) . .
O10C C10C C11C 118.2(13) . .
C9C C10C C11C 116.6(13) . .
O10D C10D C9D 121.9(13) . .
O10D C10D C11D 120.0(13) . .
C9D C10D C11D 117.8(12) . .
C12 C11 O15 125.4(13) . .
C12 C11 C10 122.2(14) . .
O15 C11 C10 112.4(11) . .
O15B C11B C12B 126.0(14) . .
O15B C11B C10B 112.5(13) . .
C12B C11B C10B 121.4(13) . .
C12C C11C O15C 126.8(15) . .
C12C C11C C10C 122.1(16) . .
O15C C11C C10C 111.1(12) . .
O15D C11D C10D 114.7(12) . .
O15D C11D C12D 122.4(15) . .
C10D C11D C12D 122.8(15) . .
C11 C12 C13 120.3(15) . .
C11B C12B C13B 118.5(16) . .
C11C C12C C13C 121.0(17) . .
C13D C12D C11D 117.1(16) . .
C14 C13 C12 118.2(13) . .
C14B C13B C12B 121.7(15) . .
C14C C13C C12C 118.3(14) . .
C14D C13D C12D 123.2(15) . .
C13 C14 C9 122.4(14) . .
C13B C14B C9B 120.5(13) . .
C13C C14C C9C 121.5(15) . .
C13D C14D C9D 117.3(15) . .
O15 C16 C17 102.5(10) . .
O15B C16B C17B 107.8(13) . .
O15C C16C C17C 106.1(13) . .
O15D C16D C17D 107.5(12) . .
C26 C17 C18 122.5(14) . .
C26 C17 C16 118.6(14) . .
C18 C17 C16 118.8(12) . .
C18B C17B C26B 119.6(14) . .
C18B C17B C16B 120.6(15) . .
C26B C17B C16B 119.6(15) . .
C18C C17C C26C 117.4(16) . .
C18C C17C C16C 124.0(15) . .
C26C C17C C16C 118.5(15) . .
C18D C17D C26D 120.9(16) . .
C18D C17D C16D 121.2(15) . .
C26D C17D C16D 117.7(14) . .
C17 C18 C19 120.0(12) . .
C17B C18B C19B 118.3(15) . .
C17C C18C C19C 121.7(16) . .
C17D C18D C19D 117.8(15) . .
C20 C19 C24 118.6(15) . .
C20 C19 C18 123.8(13) . .
C24 C19 C18 117.6(14) . .
C20B C19B C24B 121.6(14) . .
C20B C19B C18B 118.7(15) . .
C24B C19B C18B 119.6(15) . .
C18C C19C C24C 120.6(15) . .
C18C C19C C20C 120.8(16) . .
C24C C19C C20C 118.6(16) . .
C24D C19D C20D 120.5(17) . .
C24D C19D C18D 120.2(15) . .
C20D C19D C18D 119.2(16) . .
C21 C20 C19 120.2(15) . .
C21B C20B C19B 119.1(17) . .
C21C C20C C19C 119.9(18) . .
C21D C20D C19D 118.3(18) . .
C20 C21 C22 122.0(17) . .
C20B C21B C22B 119.4(18) . .
C20C C21C C22C 121.1(18) . .
C20D C21D C22D 121.1(17) . .
C23 C22 C21 120.1(17) . .
C23B C22B C21B 122.1(16) . .
C23C C22C C21C 122.5(19) . .
C23D C22D C21D 121(2) . .
C22 C23 C24 120.2(15) . .
C22B C23B C24B 123.5(19) . .
C22C C23C C24C 118.8(19) . .
C22D C23D C24D 123(2) . .
C25 C24 C19 119.3(14) . .
C25 C24 C23 122.3(13) . .
C19 C24 C23 118.3(14) . .
C25B C24B C19B 118.3(14) . .
C25B C24B C23B 127.6(16) . .
C19B C24B C23B 114.1(17) . .
C25C C24C C19C 118.3(16) . .
C25C C24C C23C 122.6(17) . .
C19C C24C C23C 119.0(17) . .
C19D C24D C25D 119.6(16) . .
C19D C24D C23D 115.9(16) . .
C25D C24D C23D 124.5(16) . .
C26 C25 C24 121.6(14) . .
C26B C25B C24B 123.5(16) . .
C26C C25C C24C 119.8(17) . .
C26D C25D C24D 120.0(15) . .
C17 C26 C25 118.9(15) . .
C25B C26B C17B 120.6(17) . .
C25C C26C C17C 122.0(17) . .
C25D C26D C17D 121.4(16) . .
N27 C28 C29 124.9(14) . .
N27B C28B C29B 129.8(13) . .
N27C C28C C29C 128.3(15) . .
N27D C28D C29D 127.5(14) . .
C30 C29 C34 121.6(12) . .
C30 C29 C28 120.2(13) . .
C34 C29 C28 117.2(14) . .
C34B C29B C30B 120.2(14) . .
C34B C29B C28B 121.9(13) . .
C30B C29B C28B 117.9(13) . .
C34C C29C C30C 120.4(14) . .
C34C C29C C28C 120.3(14) . .
C30C C29C C28C 119.1(13) . .
C30D C29D C34D 120.6(12) . .
C30D C29D C28D 120.1(12) . .
C34D C29D C28D 119.1(14) . .
O30 C30 C29 124.8(11) . .
O30 C30 C31 117.8(13) . .
C29 C30 C31 117.4(13) . .
O30B C30B C29B 124.5(13) . .
O30B C30B C31B 118.9(12) . .
C29B C30B C31B 116.5(13) . .
O30C C30C C29C 123.5(13) . .
O30C C30C C31C 119.3(14) . .
C29C C30C C31C 117.1(13) . .
O30D C30D C29D 123.8(11) . .
O30D C30D C31D 119.7(13) . .
C29D C30D C31D 116.5(13) . .
O35 C31 C32 126.5(12) . .
O35 C31 C30 114.2(12) . .
C32 C31 C30 119.1(15) . .
O35B C31B C32B 125.6(14) . .
O35B C31B C30B 114.0(13) . .
C32B C31B C30B 120.4(13) . .
O35C C31C C32C 123.9(13) . .
O35C C31C C30C 114.0(12) . .
C32C C31C C30C 122.0(14) . .
O35D C31D C32D 127.8(12) . .
O35D C31D C30D 112.1(12) . .
C32D C31D C30D 120.1(14) . .
C33 C32 C31 121.5(14) . .
C31B C32B C33B 121.0(15) . .
C31C C32C C33C 119.1(14) . .
C31D C32D C33D 122.7(13) . .
C32 C33 C34 120.4(16) . .
C34B C33B C32B 118.1(15) . .
C34C C33C C32C 119.5(15) . .
C34D C33D C32D 118.9(14) . .
C33 C34 C29 120.0(16) . .
C33B C34B C29B 123.7(14) . .
C33C C34C C29C 121.8(15) . .
C33D C34D C29D 121.2(16) . .
O35 C36 C37 108.1(12) . .
O35B C36B C37B 104.8(12) . .
O35C C36C C37C 107.2(13) . .
O35D C36D C37D 104.3(11) . .
C38 C37 C46 117.6(15) . .
C38 C37 C36 121.1(13) . .
C46 C37 C36 121.2(13) . .
C38B C37B C46B 121.7(14) . .
C38B C37B C36B 118.6(14) . .
C46B C37B C36B 119.7(13) . .
C38C C37C C46C 120.7(16) . .
C38C C37C C36C 120.9(15) . .
C46C C37C C36C 118.3(15) . .
C38D C37D C46D 123.1(15) . .
C38D C37D C36D 117.7(14) . .
C46D C37D C36D 119.1(15) . .
C37 C38 C39 120.9(13) . .
C37B C38B C39B 119.0(15) . .
C37C C38C C39C 119.4(15) . .
C45D C46D C37D 118.2(15) . .
C44 C39 C40 119.2(16) . .
C44 C39 C38 120.0(14) . .
C40 C39 C38 120.6(13) . .
C44B C39B C40B 118.6(15) . .
C44B C39B C38B 118.3(13) . .
C40B C39B C38B 123.2(15) . .
C40C C39C C44C 119.3(15) . .
C40C C39C C38C 122.6(15) . .
C44C C39C C38C 118.1(14) . .
C46D C45D C44D 122.5(15) . .
C41 C40 C39 120.0(14) . .
C41B C40B C39B 120.3(16) . .
C41C C40C C39C 121.6(18) . .
C45D C44D C39D 119.8(15) . .
C45D C44D C43D 122.2(15) . .
C39D C44D C43D 118.0(15) . .
C40 C41 C42 120.1(16) . .
C40B C41B C42B 123.2(17) . .
C40C C41C C42C 118.8(18) . .
C42D C43D C44D 122.4(18) . .
C43 C42 C41 118.9(18) . .
C41B C42B C43B 118.8(17) . .
C43C C42C C41C 121(2) . .
C43D C42D C41D 117.8(19) . .
C42 C43 C44 123.2(16) . .
C42B C43B C44B 121.0(18) . .
C42C C43C C44C 120.9(19) . .
C40D C41D C42D 121.7(18) . .
C43 C44 C39 118.1(16) . .
C43 C44 C45 126.1(15) . .
C39 C44 C45 115.4(15) . .
C43B C44B C45B 123.5(15) . .
C43B C44B C39B 118.1(14) . .
C45B C44B C39B 118.4(14) . .
C45C C44C C43C 122.7(16) . .
C45C C44C C39C 118.9(16) . .
C43C C44C C39C 118.4(15) . .
C41D C40D C39D 121.4(18) . .
C46 C45 C44 123.3(14) . .
C46B C45B C44B 120.8(15) . .
C46C C45C C44C 122.0(16) . .
C40D C39D C44D 118.6(18) . .
C40D C39D C38D 126.2(17) . .
C44D C39D C38D 115.1(14) . .
C45 C46 C37 122.7(15) . .
C45B C46B C37B 121.6(14) . .
C45C C46C C37C 120.7(16) . .
C37D C38D C39D 121.1(15) . .
C10 O10 U1 136.1(9) . .
C10B O10B U2 135.7(8) . .
C10C O10C U3 132.5(8) . .
C10D O10D U4 135.7(8) . .
C11 O15 C16 115.4(10) . .
C11B O15B C16B 118.0(12) . .
C11C O15C C16C 116.6(12) . .
C11D O15D C16D 120.2(12) . .
C30 O30 U1 133.3(8) . .
C30B O30B U2 134.4(8) . .
C30C O30C U3 134.2(8) . .
C30D O30D U4 133.9(9) . .
C31 O35 C36 118.7(12) . .
C31B O35B C36B 117.2(11) . .
C31C O35C C36C 117.8(11) . .
C31D O35D C36D 116.4(10) . .
C52 N50 C53 120.9(17) . .
C52 N50 C51 113.4(18) . .
C53 N50 C51 113.7(15) . .
C52 N50 C54 95(3) . .
C53 N50 C54 103(2) . .
C51 N50 C54 108(2) . .
C52B N50B C51B 116.8(19) . .
C52B N50B C53B 120(2) . .
C51B N50B C53B 115.1(15) . .
C52B N50B C54B 91(2) . .
C51B N50B C54B 106(2) . .
C53B N50B C54B 102(2) . .
C53C N50C C52C 114.2(19) . .
C53C N50C C51C 120(2) . .
C52C N50C C51C 112.5(16) . .
C53C N50C C54C 93(2) . .
C52C N50C C54C 111(2) . .
C51C N50C C54C 102.6(19) . .
C52D N50D C53D 115(2) . .
C52D N50D C51D 121(2) . .
C53D N50D C51D 113.1(15) . .
C52D N50D C54D 94(2) . .
C53D N50D C54D 111(2) . .
C51D N50D C54D 99.8(18) . .
C51E N50E C52E 112.4(11) . 2_655
C51E N50E C52E 112.4(12) . 3_665
C52E N50E C52E 106.4(13) 2_655 3_665
C51E N50E C52E 112.4(11) . .
C52E N50E C52E 106.4(13) 2_655 .
C52E N50E C52E 106.4(13) 3_665 .
C54F N50F C53F 111(2) . .
C54F N50F C51F 109(2) . .
C53F N50F C51F 109.4(17) . .
C54F N50F C52F 111(3) . .
C53F N50F C52F 108.4(16) . .
C51F N50F C52F 107.0(17) . .
N90 C91 C92 177(5) . .
N90B C91B C92B 174(4) . .
N103 C104 C105 158(4) . .
N109 C110 C111 178(4) . .
N112 C113 C114 171(3) . .
C117 C116 N115 172(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.786(10) .
U1 O1 1.790(10) .
U1 O10 2.239(9) .
U1 O30 2.282(8) .
U1 N7 2.583(10) .
U1 N27 2.604(11) .
U1 Cl1 2.725(4) .
U2 O1B 1.770(10) .
U2 O2B 1.780(10) .
U2 O30B 2.253(10) .
U2 O10B 2.255(10) .
U2 N7B 2.586(10) .
U2 N27B 2.609(11) .
U2 Cl1B 2.733(4) .
U3 O2C 1.784(8) .
U3 O1C 1.807(8) .
U3 O30C 2.252(9) .
U3 O10C 2.285(10) .
U3 N27C 2.598(12) .
U3 N7C 2.608(11) .
U3 Cl1C 2.726(4) .
U4 O2D 1.775(10) .
U4 O1D 1.798(10) .
U4 O30D 2.253(9) .
U4 O10D 2.257(9) .
U4 N7D 2.600(11) .
U4 N27D 2.613(12) .
U4 Cl1D 2.725(4) .
N7 C8 1.296(17) .
N7 C1 1.452(19) .
N7B C8B 1.311(18) .
N7B C1B 1.386(18) .
N7C C8C 1.292(18) .
N7C C1C 1.403(18) .
N7D C8D 1.309(19) .
N7D C1D 1.407(18) .
N27 C28 1.296(17) .
N27 C2 1.403(18) .
N27B C28B 1.277(19) .
N27B C2B 1.458(19) .
N27C C28C 1.31(2) .
N27C C2C 1.417(19) .
N27D C28D 1.274(16) .
N27D C2D 1.429(16) .
C1 C2 1.379(19) .
C1 C6 1.424(19) .
C1B C2B 1.37(2) .
C1B C6B 1.42(2) .
C1C C6C 1.39(2) .
C1C C2C 1.40(2) .
C1D C2D 1.40(2) .
C1D C6D 1.424(18) .
C2 C3 1.44(2) .
C2B C3B 1.39(2) .
C2C C3C 1.42(2) .
C2D C3D 1.39(2) .
C3 C4 1.40(2) .
C3B C4B 1.38(2) .
C3C C4C 1.41(2) .
C3D C4D 1.39(2) .
C4 C5 1.39(2) .
C4B C5B 1.38(2) .
C4C C5C 1.33(2) .
C4D C5D 1.38(2) .
C5 C6 1.37(2) .
C5B C6B 1.39(2) .
C5C C6C 1.39(2) .
C5D C6D 1.38(2) .
C8 C9 1.45(2) .
C8B C9B 1.43(2) .
C8C C9C 1.45(2) .
C8D C9D 1.44(2) .
C9 C14 1.390(19) .
C9 C10 1.44(2) .
C9B C10B 1.394(19) .
C9B C14B 1.45(2) .
C9C C10C 1.37(2) .
C9C C14C 1.43(2) .
C9D C10D 1.389(19) .
C9D C14D 1.44(2) .
C10 O10 1.318(15) .
C10 C11 1.42(2) .
C10B O10B 1.321(17) .
C10B C11B 1.44(2) .
C10C O10C 1.302(15) .
C10C C11C 1.46(2) .
C10D O10D 1.317(16) .
C10D C11D 1.40(2) .
C11 C12 1.372(18) .
C11 O15 1.393(17) .
C11B O15B 1.369(16) .
C11B C12B 1.39(2) .
C11C C12C 1.34(2) .
C11C O15C 1.392(19) .
C11D O15D 1.376(18) .
C11D C12D 1.40(2) .
C12 C13 1.44(2) .
C12B C13B 1.41(2) .
C12C C13C 1.41(2) .
C12D C13D 1.40(2) .
C13 C14 1.35(2) .
C13B C14B 1.36(2) .
C13C C14C 1.37(2) .
C13D C14D 1.37(2) .
C16 O15 1.445(18) .
C16 C17 1.55(2) .
C16B O15B 1.408(19) .
C16B C17B 1.500(19) .
C16C O15C 1.414(19) .
C16C C17C 1.50(2) .
C16D O15D 1.420(18) .
C16D C17D 1.48(2) .
C17 C26 1.375(18) .
C17 C18 1.38(2) .
C17B C18B 1.40(2) .
C17B C26B 1.43(2) .
C17C C18C 1.33(2) .
C17C C26C 1.49(2) .
C17D C18D 1.38(2) .
C17D C26D 1.43(2) .
C18 C19 1.44(2) .
C18B C19B 1.47(2) .
C18C C19C 1.42(2) .
C18D C19D 1.46(2) .
C19 C20 1.39(2) .
C19 C24 1.427(18) .
C19B C20B 1.41(2) .
C19B C24B 1.42(2) .
C19C C24C 1.42(2) .
C19C C20C 1.43(2) .
C19D C24D 1.41(2) .
C19D C20D 1.45(2) .
C20 C21 1.36(2) .
C20B C21B 1.37(2) .
C20C C21C 1.37(2) .
C20D C21D 1.36(2) .
C21 C22 1.38(2) .
C21B C22B 1.40(3) .
C21C C22C 1.39(3) .
C21D C22D 1.42(3) .
C22 C23 1.34(2) .
C22B C23B 1.29(3) .
C22C C23C 1.34(3) .
C22D C23D 1.30(2) .
C23 C24 1.43(2) .
C23B C24B 1.44(2) .
C23C C24C 1.46(2) .
C23D C24D 1.44(3) .
C24 C25 1.42(2) .
C24B C25B 1.39(2) .
C24C C25C 1.42(3) .
C24D C25D 1.41(2) .
C25 C26 1.38(2) .
C25B C26B 1.34(2) .
C25C C26C 1.34(2) .
C25D C26D 1.37(2) .
C28 C29 1.462(18) .
C28B C29B 1.43(2) .
C28C C29C 1.45(2) .
C28D C29D 1.450(18) .
C29 C30 1.40(2) .
C29 C34 1.40(2) .
C29B C34B 1.38(2) .
C29B C30B 1.428(18) .
C29C C34C 1.39(2) .
C29C C30C 1.42(2) .
C29D C30D 1.41(2) .
C29D C34D 1.43(2) .
C30 O30 1.306(16) .
C30 C31 1.431(18) .
C30B O30B 1.307(16) .
C30B C31B 1.44(2) .
C30C O30C 1.319(16) .
C30C C31C 1.42(2) .
C30D O30D 1.298(17) .
C30D C31D 1.468(17) .
C31 O35 1.381(19) .
C31 C32 1.41(2) .
C31B O35B 1.366(15) .
C31B C32B 1.39(2) .
C31C O35C 1.377(17) .
C31C C32C 1.389(19) .
C31D O35D 1.345(17) .
C31D C32D 1.368(19) .
C32 C33 1.36(2) .
C32B C33B 1.41(2) .
C32C C33C 1.41(2) .
C32D C33D 1.40(2) .
C33 C34 1.38(2) .
C33B C34B 1.34(2) .
C33C C34C 1.38(2) .
C33D C34D 1.36(2) .
C36 O35 1.384(15) .
C36 C37 1.48(2) .
C36B O35B 1.438(17) .
C36B C37B 1.55(2) .
C36C O35C 1.414(18) .
C36C C37C 1.52(2) .
C36D O35D 1.467(15) .
C36D C37D 1.52(2) .
C37 C38 1.35(2) .
C37 C46 1.430(19) .
C37B C38B 1.354(19) .
C37B C46B 1.38(2) .
C37C C38C 1.38(2) .
C37C C46C 1.38(2) .
C37D C38D 1.35(2) .
C37D C46D 1.37(2) .
C38 C39 1.48(2) .
C38B C39B 1.45(2) .
C38C C39C 1.44(2) .
C46D C45D 1.36(2) .
C39 C44 1.40(2) .
C39 C40 1.42(2) .
C39B C44B 1.43(2) .
C39B C40B 1.429(19) .
C39C C40C 1.41(2) .
C39C C44C 1.43(2) .
C45D C44D 1.42(2) .
C40 C41 1.39(2) .
C40B C41B 1.32(2) .
C40C C41C 1.33(3) .
C44D C39D 1.42(2) .
C44D C43D 1.43(2) .
C41 C42 1.41(2) .
C41B C42B 1.38(3) .
C41C C42C 1.47(3) .
C43D C42D 1.35(2) .
C42 C43 1.36(2) .
C42B C43B 1.39(2) .
C42C C43C 1.34(2) .
C42D C41D 1.41(3) .
C43 C44 1.40(2) .
C43B C44B 1.41(2) .
C43C C44C 1.41(2) .
C41D C40D 1.37(3) .
C44 C45 1.44(2) .
C44B C45B 1.42(2) .
C44C C45C 1.39(2) .
C40D C39D 1.38(2) .
C45 C46 1.31(2) .
C45B C46B 1.33(2) .
C45C C46C 1.35(2) .
C39D C38D 1.47(2) .
N50 C52 1.43(3) .
N50 C53 1.45(2) .
N50 C51 1.46(2) .
N50 C54 1.52(5) .
N50B C52B 1.34(3) .
N50B C51B 1.42(2) .
N50B C53B 1.45(2) .
N50B C54B 1.53(4) .
N50C C53C 1.37(3) .
N50C C52C 1.46(2) .
N50C C51C 1.48(3) .
N50C C54C 1.51(4) .
N50D C52D 1.35(4) .
N50D C53D 1.43(2) .
N50D C51D 1.47(2) .
N50D C54D 1.53(3) .
N50E C51E 1.35(5) .
N50E C52E 1.52(2) 2_655
N50E C52E 1.52(2) 3_665
N50E C52E 1.52(2) .
N50F C54F 1.38(4) .
N50F C53F 1.44(2) .
N50F C51F 1.45(2) .
N50F C52F 1.45(3) .
N90 C91 1.12(5) .
C92 C91 1.50(5) .
N90B C91B 1.14(4) .
C91B C92B 1.46(5) .
N103 C104 1.12(4) .
C104 C105 1.41(4) .
N109 C110 1.16(3) .
C110 C111 1.36(3) .
N112 C113 1.21(3) .
C113 C114 1.31(3) .
N115 C116 1.35(5) .
C116 C117 1.00(5) .
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
O2 U1 N7 C8 121.8(12)
O1 U1 N7 C8 -60.1(12)
O10 U1 N7 C8 32.9(12)
O30 U1 N7 C8 -151.2(11)
N27 U1 N7 C8 -147.6(13)
Cl1 U1 N7 C8 29.1(15)
O2 U1 N7 C1 -65.4(10)
O1 U1 N7 C1 112.7(10)
O10 U1 N7 C1 -154.3(10)
O30 U1 N7 C1 21.7(11)
N27 U1 N7 C1 25.2(9)
Cl1 U1 N7 C1 -158.1(7)
O1B U2 N7B C8B 125.0(12)
O2B U2 N7B C8B -56.1(12)
O30B U2 N7B C8B -145.7(11)
O10B U2 N7B C8B 37.2(11)
N27B U2 N7B C8B -145.2(12)
Cl1B U2 N7B C8B 32.1(14)
O1B U2 N7B C1B -63.2(10)
O2B U2 N7B C1B 115.8(10)
O30B U2 N7B C1B 26.2(11)
O10B U2 N7B C1B -150.9(10)
N27B U2 N7B C1B 26.7(9)
Cl1B U2 N7B C1B -156.1(7)
O2C U3 N7C C8C 57.0(12)
O1C U3 N7C C8C -124.9(12)
O30C U3 N7C C8C 146.3(11)
O10C U3 N7C C8C -37.1(11)
N27C U3 N7C C8C 146.7(12)
Cl1C U3 N7C C8C -30.7(14)
O2C U3 N7C C1C -116.6(9)
O1C U3 N7C C1C 61.5(9)
O30C U3 N7C C1C -27.3(10)
O10C U3 N7C C1C 149.2(10)
N27C U3 N7C C1C -27.0(8)
Cl1C U3 N7C C1C 155.7(7)
O2D U4 N7D C8D 125.3(12)
O1D U4 N7D C8D -57.7(12)
O30D U4 N7D C8D -146.5(11)
O10D U4 N7D C8D 36.6(11)
N27D U4 N7D C8D -146.4(13)
Cl1D U4 N7D C8D 30.3(15)
O2D U4 N7D C1D -60.8(9)
O1D U4 N7D C1D 116.2(9)
O30D U4 N7D C1D 27.4(11)
O10D U4 N7D C1D -149.5(10)
N27D U4 N7D C1D 27.5(9)
Cl1D U4 N7D C1D -155.7(7)
O2 U1 N27 C28 -126.0(12)
O1 U1 N27 C28 56.3(12)
O10 U1 N27 C28 145.9(10)
O30 U1 N27 C28 -37.6(11)
N7 U1 N27 C28 145.3(13)
Cl1 U1 N27 C28 -31.7(15)
O2 U1 N27 C2 62.3(10)
O1 U1 N27 C2 -115.3(10)
O10 U1 N27 C2 -25.7(12)
O30 U1 N27 C2 150.7(11)
N7 U1 N27 C2 -26.4(9)
Cl1 U1 N27 C2 156.7(7)
O1B U2 N27B C28B -121.3(12)
O2B U2 N27B C28B 60.8(12)
O30B U2 N27B C28B -31.8(11)
O10B U2 N27B C28B 151.4(11)
N7B U2 N27B C28B 148.6(13)
Cl1B U2 N27B C28B -28.4(15)
O1B U2 N27B C2B 64.2(9)
O2B U2 N27B C2B -113.7(9)
O30B U2 N27B C2B 153.7(10)
O10B U2 N27B C2B -23.0(11)
N7B U2 N27B C2B -25.9(8)
Cl1B U2 N27B C2B 157.1(7)
O2C U3 N27C C28C -61.2(11)
O1C U3 N27C C28C 120.9(11)
O30C U3 N27C C28C 31.4(10)
O10C U3 N27C C28C -152.9(10)
N7C U3 N27C C28C -148.4(12)
Cl1C U3 N27C C28C 28.7(13)
O2C U3 N27C C2C 113.4(9)
O1C U3 N27C C2C -64.5(9)
O30C U3 N27C C2C -154.0(9)
O10C U3 N27C C2C 21.7(10)
N7C U3 N27C C2C 26.3(8)
Cl1C U3 N27C C2C -156.7(7)
O2D U4 N27D C28D -121.3(12)
O1D U4 N27D C28D 60.9(12)
O30D U4 N27D C28D -32.0(12)
O10D U4 N27D C28D 151.6(11)
N7D U4 N27D C28D 148.1(13)
Cl1D U4 N27D C28D -28.3(16)
O2D U4 N27D C2D 63.3(10)
O1D U4 N27D C2D -114.5(10)
O30D U4 N27D C2D 152.6(11)
O10D U4 N27D C2D -23.8(12)
N7D U4 N27D C2D -27.3(10)
Cl1D U4 N27D C2D 156.3(8)
C8 N7 C1 C2 151.2(13)
U1 N7 C1 C2 -22.4(15)
C8 N7 C1 C6 -37(2)
U1 N7 C1 C6 149.6(11)
C8B N7B C1B C2B 147.9(13)
U2 N7B C1B C2B -24.7(15)
C8B N7B C1B C6B -35.8(19)
U2 N7B C1B C6B 151.5(10)
C8C N7C C1C C6C 34.6(19)
U3 N7C C1C C6C -151.2(11)
C8C N7C C1C C2C -147.4(13)
U3 N7C C1C C2C 26.9(14)
C8D N7D C1D C2D 148.1(13)
U4 N7D C1D C2D -26.3(15)
C8D N7D C1D C6D -35(2)
U4 N7D C1D C6D 151.0(11)
C6 C1 C2 N27 -176.2(13)
N7 C1 C2 N27 -3.6(19)
C6 C1 C2 C3 2(2)
N7 C1 C2 C3 174.4(12)
C28 N27 C2 C1 -145.1(14)
U1 N27 C2 C1 27.3(17)
C28 N27 C2 C3 36.8(19)
U1 N27 C2 C3 -150.7(11)
N7B C1B C2B C3B 178.7(12)
C6B C1B C2B C3B 2(2)
N7B C1B C2B N27B -1.4(18)
C6B C1B C2B N27B -177.8(12)
C28B N27B C2B C1B -149.0(14)
U2 N27B C2B C1B 25.8(15)
C28B N27B C2B C3B 31(2)
U2 N27B C2B C3B -154.2(11)
C6C C1C C2C N27C 176.2(12)
N7C C1C C2C N27C -2.0(18)
C6C C1C C2C C3C -1(2)
N7C C1C C2C C3C -179.1(12)
C28C N27C C2C C1C 150.9(12)
U3 N27C C2C C1C -24.2(15)
C28C N27C C2C C3C -32.1(19)
U3 N27C C2C C3C 152.8(11)
N7D C1D C2D C3D 178.4(14)
C6D C1D C2D C3D 1(2)
N7D C1D C2D N27D -0.2(19)
C6D C1D C2D N27D -177.6(13)
C28D N27D C2D C3D 32(2)
U4 N27D C2D C3D -152.3(12)
C28D N27D C2D C1D -149.5(14)
U4 N27D C2D C1D 26.2(16)
C1 C2 C3 C4 3(2)
N27 C2 C3 C4 -179.2(14)
C1B C2B C3B C4B -1(2)
N27B C2B C3B C4B 179.4(13)
C1C C2C C3C C4C 0(2)
N27C C2C C3C C4C -176.7(13)
C1D C2D C3D C4D 2(2)
N27D C2D C3D C4D -179.7(14)
C2 C3 C4 C5 -2(2)
C2B C3B C4B C5B -1(2)
C2C C3C C4C C5C -1(2)
C2D C3D C4D C5D -4(3)
C3 C4 C5 C6 -3(3)
C3B C4B C5B C6B 1(2)
C3C C4C C5C C6C 2(2)
C3D C4D C5D C6D 4(3)
C4 C5 C6 C1 8(2)
C2 C1 C6 C5 -7(2)
N7 C1 C6 C5 -178.8(14)
C4B C5B C6B C1B 1(2)
C2B C1B C6B C5B -3(2)
N7B C1B C6B C5B -178.8(13)
N7C C1C C6C C5C -179.9(13)
C2C C1C C6C C5C 2(2)
C4C C5C C6C C1C -2(2)
C4D C5D C6D C1D -1(2)
C2D C1D C6D C5D -2(2)
N7D C1D C6D C5D -178.9(15)
C1 N7 C8 C9 172.7(14)
U1 N7 C8 C9 -14(2)
C1B N7B C8B C9B 168.3(14)
U2 N7B C8B C9B -20(2)
C1C N7C C8C C9C -167.8(12)
U3 N7C C8C C9C 18.6(19)
C1D N7D C8D C9D 166.4(13)
U4 N7D C8D C9D -20(2)
N7 C8 C9 C14 171.5(15)
N7 C8 C9 C10 -14(2)
N7B C8B C9B C10B -14(3)
N7B C8B C9B C14B 174.6(15)
N7C C8C C9C C10C 14(2)
N7C C8C C9C C14C -175.1(13)
N7D C8D C9D C10D -12(2)
N7D C8D C9D C14D 174.8(13)
C14 C9 C10 O10 179.3(13)
C8 C9 C10 O10 5(2)
C14 C9 C10 C11 -2(2)
C8 C9 C10 C11 -176.2(13)
C8B C9B C10B O10B 9(2)
C14B C9B C10B O10B -179.4(14)
C8B C9B C10B C11B -168.9(15)
C14B C9B C10B C11B 3(2)
C14C C9C C10C O10C -177.9(12)
C8C C9C C10C O10C -7(2)
C14C C9C C10C C11C -2.8(19)
C8C C9C C10C C11C 167.6(12)
C8D C9D C10D O10D 5.7(19)
C14D C9D C10D O10D 178.9(12)
C8D C9D C10D C11D -167.9(12)
C14D C9D C10D C11D 5.4(18)
O10 C10 C11 C12 179.2(13)
C9 C10 C11 C12 0(2)
O10 C10 C11 O15 -1.6(18)
C9 C10 C11 O15 179.3(11)
O10B C10B C11B O15B -2(2)
C9B C10B C11B O15B 176.3(14)
O10B C10B C11B C12B -177.8(15)
C9B C10B C11B C12B 0(2)
O10C C10C C11C C12C 177.5(13)
C9C C10C C11C C12C 2(2)
O10C C10C C11C O15C -2.0(18)
C9C C10C C11C O15C -177.4(12)
O10D C10D C11D O15D 3.6(17)
C9D C10D C11D O15D 177.3(11)
O10D C10D C11D C12D -176.9(12)
C9D C10D C11D C12D -3.2(19)
O15 C11 C12 C13 179.7(13)
C10 C11 C12 C13 -1(2)
O15B C11B C12B C13B -178.8(15)
C10B C11B C12B C13B -3(2)
O15C C11C C12C C13C 179.9(13)
C10C C11C C12C C13C 1(2)
O15D C11D C12D C13D 178.1(12)
C10D C11D C12D C13D -1(2)
C11 C12 C13 C14 4(2)
C11B C12B C13B C14B 4(2)
C11C C12C C13C C14C -2(2)
C11D C12D C13D C14D 4(2)
C12 C13 C14 C9 -5(2)
C10 C9 C14 C13 5(2)
C8 C9 C14 C13 179.1(15)
C12B C13B C14B C9B -1(2)
C10B C9B C14B C13B -2(2)
C8B C9B C14B C13B 169.7(15)
C12C C13C C14C C9C 1(2)
C10C C9C C14C C13C 1(2)
C8C C9C C14C C13C -169.7(13)
C12D C13D C14D C9D -2(2)
C10D C9D C14D C13D -3(2)
C8D C9D C14D C13D 170.7(13)
O15 C16 C17 C26 57.3(17)
O15 C16 C17 C18 -124.2(14)
O15B C16B C17B C18B 16(2)
O15B C16B C17B C26B -168.8(14)
O15C C16C C17C C18C -13.6(18)
O15C C16C C17C C26C 169.6(11)
O15D C16D C17D C18D 15.2(19)
O15D C16D C17D C26D -169.6(12)
C26 C17 C18 C19 2(2)
C16 C17 C18 C19 -176.3(13)
C26B C17B C18B C19B 0(2)
C16B C17B C18B C19B 175.1(14)
C26C C17C C18C C19C 0(2)
C16C C17C C18C C19C -177.2(12)
C26D C17D C18D C19D 2(2)
C16D C17D C18D C19D 176.9(13)
C17 C18 C19 C20 -179.0(15)
C17 C18 C19 C24 -1(2)
C17B C18B C19B C20B 179.2(14)
C17B C18B C19B C24B 3(2)
C17C C18C C19C C24C 0(2)
C17C C18C C19C C20C 178.7(13)
C17D C18D C19D C24D -2(2)
C17D C18D C19D C20D 179.4(13)
C24 C19 C20 C21 6(2)
C18 C19 C20 C21 -176.2(15)
C24B C19B C20B C21B -6(2)
C18B C19B C20B C21B 177.7(15)
C18C C19C C20C C21C -177.9(13)
C24C C19C C20C C21C 0(2)
C24D C19D C20D C21D -3(2)
C18D C19D C20D C21D 176.1(14)
C19 C20 C21 C22 -1(3)
C19B C20B C21B C22B 5(3)
C19C C20C C21C C22C -3(2)
C19D C20D C21D C22D 3(2)
C20 C21 C22 C23 -6(3)
C20B C21B C22B C23B -3(3)
C20C C21C C22C C23C 3(3)
C20D C21D C22D C23D -1(3)
C21 C22 C23 C24 8(3)
C21B C22B C23B C24B 2(3)
C21C C22C C23C C24C -1(2)
C21D C22D C23D C24D -1(2)
C20 C19 C24 C25 178.6(15)
C18 C19 C24 C25 0(2)
C20 C19 C24 C23 -4(2)
C18 C19 C24 C23 178.0(14)
C22 C23 C24 C25 174.6(18)
C22 C23 C24 C19 -3(3)
C20B C19B C24B C25B -178.2(16)
C18B C19B C24B C25B -2(2)
C20B C19B C24B C23B 4(2)
C18B C19B C24B C23B -179.4(14)
C22B C23B C24B C25B -179.7(19)
C22B C23B C24B C19B -2(3)
C18C C19C C24C C25C -3(2)
C20C C19C C24C C25C 179.1(14)
C18C C19C C24C C23C 179.6(13)
C20C C19C C24C C23C 1(2)
C22C C23C C24C C25C -178.6(15)
C22C C23C C24C C19C -1(2)
C20D C19D C24D C25D -178.6(14)
C18D C19D C24D C25D 2(2)
C20D C19D C24D C23D 1(2)
C18D C19D C24D C23D -178.2(13)
C22D C23D C24D C19D 1(2)
C22D C23D C24D C25D -179.5(16)
C19 C24 C25 C26 -1(2)
C23 C24 C25 C26 -178.6(16)
C19B C24B C25B C26B -2(3)
C23B C24B C25B C26B 175.7(17)
C19C C24C C25C C26C 5(2)
C23C C24C C25C C26C -177.5(14)
C19D C24D C25D C26D -4(2)
C23D C24D C25D C26D 177.1(15)
C18 C17 C26 C25 -3(2)
C16 C17 C26 C25 175.7(14)
C24 C25 C26 C17 2(2)
C24B C25B C26B C17B 4(3)
C18B C17B C26B C25B -3(2)
C16B C17B C26B C25B -178.3(16)
C24C C25C C26C C17C -5(2)
C18C C17C C26C C25C 3(2)
C16C C17C C26C C25C 179.6(14)
C24D C25D C26D C17D 4(2)
C18D C17D C26D C25D -3(2)
C16D C17D C26D C25D -178.4(14)
C2 N27 C28 C29 -170.1(13)
U1 N27 C28 C29 18.4(19)
C2B N27B C28B C29B -172.2(15)
U2 N27B C28B C29B 14(2)
C2C N27C C28C C29C 174.2(13)
U3 N27C C28C C29C -11(2)
C2D N27D C28D C29D -172.5(16)
U4 N27D C28D C29D 12(2)
N27 C28 C29 C30 15(2)
N27 C28 C29 C34 -176.1(15)
N27B C28B C29B C34B -170.1(16)
N27B C28B C29B C30B 12(2)
N27C C28C C29C C34C 169.1(14)
N27C C28C C29C C30C -16(2)
N27D C28D C29D C30D 16(3)
N27D C28D C29D C34D -170.1(16)
C34 C29 C30 O30 -177.0(15)
C28 C29 C30 O30 -9(2)
C34 C29 C30 C31 0(2)
C28 C29 C30 C31 168.5(13)
C34B C29B C30B O30B -179.0(15)
C28B C29B C30B O30B -1(2)
C34B C29B C30B C31B -3(2)
C28B C29B C30B C31B 174.4(13)
C34C C29C C30C O30C 178.4(12)
C28C C29C C30C O30C 3.0(19)
C34C C29C C30C C31C 2.0(18)
C28C C29C C30C C31C -173.4(12)
C34D C29D C30D O30D -178.6(15)
C28D C29D C30D O30D -4(3)
C34D C29D C30D C31D 0(2)
C28D C29D C30D C31D 174.4(14)
O30 C30 C31 O35 0(2)
C29 C30 C31 O35 -177.1(12)
O30 C30 C31 C32 176.0(14)
C29 C30 C31 C32 -1(2)
O30B C30B C31B O35B -2.5(19)
C29B C30B C31B O35B -178.6(13)
O30B C30B C31B C32B -179.6(14)
C29B C30B C31B C32B 4(2)
O30C C30C C31C O35C 2.2(16)
C29C C30C C31C O35C 178.8(11)
O30C C30C C31C C32C 179.5(11)
C29C C30C C31C C32C -3.9(18)
O30D C30D C31D O35D 0(2)
C29D C30D C31D O35D -179.0(13)
O30D C30D C31D C32D 179.1(14)
C29D C30D C31D C32D 0(2)
O35 C31 C32 C33 178.1(16)
C30 C31 C32 C33 3(2)
O35B C31B C32B C33B 180.0(14)
C30B C31B C32B C33B -3(2)
O35C C31C C32C C33C -179.4(12)
C30C C31C C32C C33C 3.5(19)
O35D C31D C32D C33D 180.0(16)
C30D C31D C32D C33D 1(2)
C31 C32 C33 C34 -3(3)
C31B C32B C33B C34B 1(2)
C31C C32C C33C C34C -1(2)
C31D C32D C33D C34D -2(3)
C32 C33 C34 C29 2(3)
C30 C29 C34 C33 -1(3)
C28 C29 C34 C33 -169.1(15)
C32B C33B C34B C29B 0(3)
C30B C29B C34B C33B 1(2)
C28B C29B C34B C33B -176.5(16)
C32C C33C C34C C29C -1(2)
C30C C29C C34C C33C 0(2)
C28C C29C C34C C33C 175.6(14)
C32D C33D C34D C29D 3(3)
C30D C29D C34D C33D -2(3)
C28D C29D C34D C33D -176.0(17)
O35 C36 C37 C38 -14(2)
O35 C36 C37 C46 168.3(14)
O35B C36B C37B C38B 124.0(15)
O35B C36B C37B C46B -55.6(19)
O35C C36C C37C C38C -122.0(15)
O35C C36C C37C C46C 56.0(17)
O35D C36D C37D C38D 125.5(13)
O35D C36D C37D C46D -55.0(17)
C46 C37 C38 C39 2(2)
C36 C37 C38 C39 -175.7(14)
C46B C37B C38B C39B -2(2)
C36B C37B C38B C39B 178.0(13)
C46C C37C C38C C39C 4(2)
C36C C37C C38C C39C -178.2(12)
C38D C37D C46D C45D 4(2)
C36D C37D C46D C45D -175.4(13)
C37 C38 C39 C44 -4(2)
C37 C38 C39 C40 -179.0(15)
C37B C38B C39B C44B -1(2)
C37B C38B C39B C40B 179.6(15)
C37C C38C C39C C40C 179.3(13)
C37C C38C C39C C44C -2(2)
C37D C46D C45D C44D -3(2)
C44 C39 C40 C41 7(2)
C38 C39 C40 C41 -178.2(15)
C44B C39B C40B C41B -4(2)
C38B C39B C40B C41B 175.9(16)
C44C C39C C40C C41C 4(2)
C38C C39C C40C C41C -177.2(14)
C46D C45D C44D C39D 0(2)
C46D C45D C44D C43D 178.4(15)
C39 C40 C41 C42 -4(3)
C39B C40B C41B C42B 2(3)
C39C C40C C41C C42C -3(2)
C45D C44D C43D C42D -179.0(15)
C39D C44D C43D C42D 0(2)
C40 C41 C42 C43 2(3)
C40B C41B C42B C43B 0(3)
C40C C41C C42C C43C 1(3)
C44D C43D C42D C41D 0(2)
C41 C42 C43 C44 -3(3)
C41B C42B C43B C44B -1(3)
C41C C42C C43C C44C -1(3)
C43D C42D C41D C40D 0(3)
C42 C43 C44 C39 6(2)
C42 C43 C44 C45 178.9(17)
C40 C39 C44 C43 -8(2)
C38 C39 C44 C43 177.2(14)
C40 C39 C44 C45 178.7(14)
C38 C39 C44 C45 4(2)
C42B C43B C44B C45B 179.7(17)
C42B C43B C44B C39B -1(3)
C40B C39B C44B C43B 2(2)
C38B C39B C44B C43B -177.0(15)
C40B C39B C44B C45B -177.7(15)
C38B C39B C44B C45B 3(2)
C42C C43C C44C C45C 179.2(16)
C42C C43C C44C C39C 2(2)
C40C C39C C44C C45C 179.3(13)
C38C C39C C44C C45C 0(2)
C40C C39C C44C C43C -3(2)
C38C C39C C44C C43C 177.6(13)
C42D C41D C40D C39D 1(3)
C43 C44 C45 C46 -174.2(18)
C39 C44 C45 C46 -1(2)
C43B C44B C45B C46B 178.2(17)
C39B C44B C45B C46B -2(2)
C43C C44C C45C C46C -178.2(15)
C39C C44C C45C C46C -1(2)
C41D C40D C39D C44D -1(2)
C41D C40D C39D C38D 175.1(14)
C45D C44D C39D C40D 179.4(13)
C43D C44D C39D C40D 1(2)
C45D C44D C39D C38D 3.1(19)
C43D C44D C39D C38D -175.8(12)
C44 C45 C46 C37 -1(3)
C38 C37 C46 C45 1(3)
C36 C37 C46 C45 178.2(16)
C44B C45B C46B C37B -2(3)
C38B C37B C46B C45B 4(3)
C36B C37B C46B C45B -176.6(15)
C44C C45C C46C C37C 3(2)
C38C C37C C46C C45C -4(2)
C36C C37C C46C C45C 177.5(13)
C46D C37D C38D C39D -1(2)
C36D C37D C38D C39D 178.2(12)
C40D C39D C38D C37D -178.3(14)
C44D C39D C38D C37D -2.3(19)
C11 C10 O10 U1 -135.0(12)
C9 C10 O10 U1 44.0(19)
O2 U1 O10 C10 -139.9(12)
O1 U1 O10 C10 36.1(12)
O30 U1 O10 C10 139.1(13)
N7 U1 O10 C10 -50.6(12)
N27 U1 O10 C10 -51.2(14)
Cl1 U1 O10 C10 127.5(12)
C9B C10B O10B U2 41(2)
C11B C10B O10B U2 -141.3(12)
O1B U2 O10B C10B -141.8(15)
O2B U2 O10B C10B 35.1(14)
O30B U2 O10B C10B 135.9(14)
N7B U2 O10B C10B -50.9(14)
N27B U2 O10B C10B -53.7(16)
Cl1B U2 O10B C10B 126.3(15)
C9C C10C O10C U3 -41.3(19)
C11C C10C O10C U3 143.7(10)
O2C U3 O10C C10C -35.6(12)
O1C U3 O10C C10C 140.5(12)
O30C U3 O10C C10C -138.7(12)
N27C U3 O10C C10C 54.0(13)
N7C U3 O10C C10C 49.6(12)
Cl1C U3 O10C C10C -126.8(12)
C9D C10D O10D U4 43.8(18)
C11D C10D O10D U4 -142.7(10)
O2D U4 O10D C10D -142.4(13)
O1D U4 O10D C10D 32.8(13)
O30D U4 O10D C10D 135.3(13)
N7D U4 O10D C10D -52.0(12)
N27D U4 O10D C10D -55.4(14)
Cl1D U4 O10D C10D 124.6(12)
C12 C11 O15 C16 -10.9(19)
C10 C11 O15 C16 169.9(12)
C17 C16 O15 C11 -170.7(11)
C12B C11B O15B C16B -1(2)
C10B C11B O15B C16B -176.7(14)
C17B C16B O15B C11B -178.8(13)
C12C C11C O15C C16C -3(2)
C10C C11C O15C C16C 176.2(11)
C17C C16C O15C C11C 178.5(11)
C10D C11D O15D C16D -177.2(12)
C12D C11D O15D C16D 3(2)
C17D C16D O15D C11D 179.4(11)
C29 C30 O30 U1 -41(2)
C31 C30 O30 U1 141.7(11)
O2 U1 O30 C30 141.0(13)
O1 U1 O30 C30 -35.0(13)
O10 U1 O30 C30 -138.0(13)
N7 U1 O30 C30 53.8(14)
N27 U1 O30 C30 50.4(12)
Cl1 U1 O30 C30 -126.3(13)
C29B C30B O30B U2 -46(2)
C31B C30B O30B U2 138.5(11)
O1B U2 O30B C30B 139.9(13)
O2B U2 O30B C30B -37.1(13)
O10B U2 O30B C30B -138.0(14)
N7B U2 O30B C30B 50.3(15)
N27B U2 O30B C30B 49.9(13)
Cl1B U2 O30B C30B -128.4(13)
C29C C30C O30C U3 46.6(18)
C31C C30C O30C U3 -137.0(10)
O2C U3 O30C C30C 35.8(13)
O1C U3 O30C C30C -140.4(13)
O10C U3 O30C C30C 139.0(12)
N27C U3 O30C C30C -51.5(12)
N7C U3 O30C C30C -51.2(13)
Cl1C U3 O30C C30C 127.2(12)
C29D C30D O30D U4 -45(2)
C31D C30D O30D U4 136.7(12)
O2D U4 O30D C30D 139.0(13)
O1D U4 O30D C30D -36.0(13)
O10D U4 O30D C30D -138.7(13)
N7D U4 O30D C30D 50.3(14)
N27D U4 O30D C30D 50.2(12)
Cl1D U4 O30D C30D -128.0(12)
C32 C31 O35 C36 0(2)
C30 C31 O35 C36 175.2(13)
C37 C36 O35 C31 178.6(13)
C32B C31B O35B C36B 9(2)
C30B C31B O35B C36B -168.2(12)
C37B C36B O35B C31B 172.0(12)
C32C C31C O35C C36C -9.1(19)
C30C C31C O35C C36C 168.2(12)
C37C C36C O35C C31C -171.8(11)
C32D C31D O35D C36D 10(2)
C30D C31D O35D C36D -170.3(12)
C37D C36D O35D C31D 170.1(12)
