# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_audit_block_doi                 10.5517/cc14j2j8
_database_code_depnum_ccdc_archive 'CCDC 1058139'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CC04409J 2015
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        u3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H112 Br2 N52 O34 U'
_chemical_formula_weight         3080.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6458(3)
_cell_length_b                   15.6109(3)
_cell_length_c                   17.1344(5)
_cell_angle_alpha                89.597(2)
_cell_angle_beta                 82.238(2)
_cell_angle_gamma                84.826(2)
_cell_volume                     3337.86(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1558
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23885
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         67.08
_reflns_number_total             11910
_reflns_number_gt                11909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0911P)²+8.3360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11910
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.5000 1.0000 1.0000 0.02584(9) Uani 1 2 d S . .
O8 O -0.1783(3) 0.8782(2) 0.30192(18) 0.0288(7) Uani 1 1 d . . .
O9 O -0.1778(2) 0.8643(2) 0.71610(18) 0.0262(6) Uani 1 1 d . . .
O15 O 0.3046(3) 0.4589(2) 1.11532(19) 0.0299(7) Uani 1 1 d . . .
O11 O 0.0030(3) 0.7249(2) 0.59784(18) 0.0282(7) Uani 1 1 d . . .
O12 O -0.3597(3) 1.0146(2) 0.4247(2) 0.0356(8) Uani 1 1 d . . .
O14 O 0.1127(3) 0.3571(2) 0.75375(19) 0.0303(7) Uani 1 1 d . . .
O13 O -0.1051(3) 1.0541(2) 0.7725(2) 0.0309(7) Uani 1 1 d . . .
O10 O -0.2587(3) 1.2084(2) 0.47212(19) 0.0315(7) Uani 1 1 d . . .
O16 O 0.3433(3) 0.5996(2) 0.9472(2) 0.0333(7) Uani 1 1 d . . .
O17 O 0.1483(3) 0.7684(2) 0.9207(2) 0.0356(8) Uani 1 1 d . . .
O7 O -0.6069(6) 0.9679(5) 0.9121(5) 0.029(2) Uani 0.502(10) 1 d P A 1
O19 O -0.0739(3) 0.7900(2) 1.0671(2) 0.0373(8) Uani 1 1 d . . .
O18 O -0.0773(3) 0.5199(2) 0.7328(3) 0.0429(9) Uani 1 1 d . . .
N1 N -0.0519(3) 0.7828(2) 0.3505(2) 0.0244(8) Uani 1 1 d . . .
N2 N -0.3106(3) 0.9584(2) 0.6764(2) 0.0237(7) Uani 1 1 d . . .
N4 N -0.0833(3) 0.6584(3) 0.7783(2) 0.0275(8) Uani 1 1 d . . .
N5 N -0.1442(3) 0.7416(3) 0.5307(2) 0.0251(8) Uani 1 1 d . . .
N6 N -0.2594(3) 1.0952(2) 0.7188(2) 0.0260(8) Uani 1 1 d . . .
N8 N 0.0162(3) 0.7101(3) 0.4631(2) 0.0258(8) Uani 1 1 d . . .
N9 N 0.2115(3) 0.4751(3) 0.7436(2) 0.0309(9) Uani 1 1 d . . .
N10 N -0.1481(3) 0.7749(3) 0.9525(2) 0.0307(8) Uani 1 1 d . . .
N11 N -0.2324(3) 0.7290(3) 1.0647(2) 0.0276(8) Uani 1 1 d . . .
N12 N -0.3440(3) 0.8916(3) 0.4999(2) 0.0281(8) Uani 1 1 d . . .
N13 N -0.3119(3) 1.1489(3) 0.5935(2) 0.0268(8) Uani 1 1 d . . .
N14 N 0.2920(3) 0.5725(3) 0.8257(2) 0.0296(8) Uani 1 1 d . . .
N15 N -0.1265(3) 1.1803(3) 0.7027(2) 0.0270(8) Uani 1 1 d . . .
N16 N -0.2740(3) 0.8318(2) 0.6168(2) 0.0256(8) Uani 1 1 d . . .
N17 N 0.3236(3) 0.3697(2) 1.0071(2) 0.0264(8) Uani 1 1 d . . .
N19 N 0.3545(3) 0.4629(3) 0.8948(2) 0.0270(8) Uani 1 1 d . . .
N20 N -0.2350(3) 0.6725(2) 0.8812(2) 0.0257(8) Uani 1 1 d . . .
N21 N 0.0060(3) 0.7592(3) 0.8510(2) 0.0307(8) Uani 1 1 d . . .
N22 N -0.2175(3) 0.7959(3) 0.4131(2) 0.0272(8) Uani 1 1 d . . .
N23 N 0.1638(3) 0.6918(3) 0.8045(2) 0.0299(8) Uani 1 1 d . . .
N24 N 0.0739(3) 0.5914(3) 0.7329(2) 0.0301(8) Uani 1 1 d . . .
N25 N -0.1904(3) 1.2439(2) 0.5847(2) 0.0249(8) Uani 1 1 d . . .
N26 N 0.2534(3) 0.3689(3) 0.8244(2) 0.0258(8) Uani 1 1 d . . .
N28 N -0.3838(3) 1.0178(3) 0.5605(2) 0.0285(8) Uani 1 1 d . . .
C65 C -0.6364(11) 0.9523(8) 0.8765(8) 0.025(2) Uani 0.498(10) 1 d P A 2
C4 C -0.9316(4) 0.9128(3) 0.6569(3) 0.0288(10) Uani 1 1 d . . .
H4A H -1.0028 0.9196 0.6866 0.035 Uiso 1 1 calc R . .
H4B H -0.9217 0.8559 0.6331 0.035 Uiso 1 1 calc R . .
C5 C 0.1497(4) 0.5255(3) 0.6921(3) 0.0318(10) Uani 1 1 d . . .
H5A H 0.1107 0.4875 0.6644 0.038 Uiso 1 1 calc R . .
H5B H 0.1984 0.5529 0.6530 0.038 Uiso 1 1 calc R . .
C6 C -0.3662(3) 0.8691(3) 0.5827(3) 0.0245(9) Uani 1 1 d . . .
H6 H -0.4263 0.8332 0.5922 0.029 Uiso 1 1 calc R . .
C7 C -0.6630(4) 0.7814(3) 1.1175(3) 0.0279(9) Uani 1 1 d . A .
C8 C -0.1520(4) 0.8246(3) 0.3499(2) 0.0236(9) Uani 1 1 d . . .
C9 C -0.3073(4) 0.7188(3) 1.0089(3) 0.0255(9) Uani 1 1 d . . .
H9 H -0.3754 0.7537 1.0236 0.031 Uiso 1 1 calc R . .
C10 C -0.3017(4) 1.1667(3) 0.6753(3) 0.0264(9) Uani 1 1 d . . .
H10 H -0.3689 1.1938 0.7034 0.032 Uiso 1 1 calc R . .
C11 C -0.3930(3) 0.9569(3) 0.6248(3) 0.0251(9) Uani 1 1 d . . .
H11 H -0.4651 0.9618 0.6545 0.030 Uiso 1 1 calc R . .
C12 C -0.2469(3) 0.8829(3) 0.6740(2) 0.0216(8) Uani 1 1 d . . .
C13 C -0.2467(4) 0.7490(3) 0.9301(3) 0.0264(9) Uani 1 1 d . . .
H13 H -0.2877 0.7968 0.9072 0.032 Uiso 1 1 calc R . .
C14 C -0.5738(4) 0.8391(3) 1.1194(3) 0.0340(11) Uani 1 1 d . . .
C15 C -0.1985(4) 0.6733(3) 0.7972(3) 0.0264(9) Uani 1 1 d . . .
H15A H -0.2316 0.6294 0.7718 0.032 Uiso 1 1 calc R . .
H15B H -0.2219 0.7286 0.7761 0.032 Uiso 1 1 calc R . .
C16 C -0.0331(4) 0.5833(3) 0.7475(3) 0.0293(10) Uani 1 1 d . . .
C17 C -0.0542(4) 0.7095(3) 0.4037(2) 0.0244(9) Uani 1 1 d . . .
H17 H -0.0446 0.6548 0.3748 0.029 Uiso 1 1 calc R . .
C18 C -0.6551(4) 0.7007(3) 1.1525(3) 0.0296(10) Uani 1 1 d . . .
H18 H -0.5952 0.6821 1.1762 0.036 Uiso 1 1 calc R A .
C19 C 0.1104(4) 0.7417(3) 0.8651(3) 0.0284(10) Uani 1 1 d . . .
C20 C -0.0110(4) 0.7260(3) 0.7750(3) 0.0258(9) Uani 1 1 d . . .
H20 H -0.0316 0.7725 0.7398 0.031 Uiso 1 1 calc R . .
C21 C 0.1843(4) 0.3962(3) 0.7723(3) 0.0254(9) Uani 1 1 d . . .
C22 C -0.1674(4) 0.7241(3) 0.4522(3) 0.0250(9) Uani 1 1 d . . .
H22 H -0.2071 0.6731 0.4512 0.030 Uiso 1 1 calc R . .
C23 C -0.9126(4) 0.6208(4) 1.1173(3) 0.0392(12) Uani 1 1 d . A .
H23A H -0.9806 0.6551 1.1296 0.047 Uiso 1 1 calc R . .
H23B H -0.9078 0.5773 1.1576 0.047 Uiso 1 1 calc R . .
C24 C -0.3611(3) 0.9789(3) 0.4883(3) 0.0284(10) Uani 1 1 d . . .
C25 C -0.7530(4) 0.8082(4) 1.0835(3) 0.0361(11) Uani 1 1 d . . .
H25 H -0.7592 0.8620 1.0600 0.043 Uiso 1 1 calc R A .
C27 C -0.0372(4) 0.7258(3) 0.5371(3) 0.0228(9) Uani 1 1 d . . .
C28 C 0.2754(4) 0.6607(3) 0.8012(3) 0.0304(10) Uani 1 1 d . . .
H28A H 0.3104 0.6661 0.7476 0.036 Uiso 1 1 calc R . .
H28B H 0.3091 0.6968 0.8346 0.036 Uiso 1 1 calc R . .
C29 C -0.1443(4) 0.7667(3) 1.0319(3) 0.0284(10) Uani 1 1 d . . .
C30 C -0.0295(4) 1.2164(3) 0.7182(3) 0.0276(9) Uani 1 1 d . . .
H30A H 0.0004 1.1834 0.7595 0.033 Uiso 1 1 calc R . .
H30B H -0.0479 1.2749 0.7374 0.033 Uiso 1 1 calc R . .
C31 C -0.7375(4) 0.6489(3) 1.1515(3) 0.0318(10) Uani 1 1 d . A .
H31 H -0.7332 0.5946 1.1741 0.038 Uiso 1 1 calc R . .
C32 C -0.2114(4) 1.2290(3) 0.6681(3) 0.0258(9) Uani 1 1 d . . .
H32 H -0.2352 1.2827 0.6971 0.031 Uiso 1 1 calc R . .
C33 C -0.1576(4) 1.1039(3) 0.7346(3) 0.0245(9) Uani 1 1 d . . .
C34 C -1.0014(4) 0.9665(3) 0.5327(3) 0.0261(9) Uani 1 1 d . . .
H34A H -1.0736 0.9682 0.5605 0.031 Uiso 1 1 calc R . .
H34B H -0.9837 0.9098 0.5091 0.031 Uiso 1 1 calc R . .
C36 C 0.3075(4) 0.5003(3) 0.7705(3) 0.0274(9) Uani 1 1 d . . .
H36 H 0.3630 0.5094 0.7262 0.033 Uiso 1 1 calc R . .
C37 C -0.8783(5) 0.9596(4) 0.7819(3) 0.0390(12) Uani 1 1 d . . .
H37 H -0.9477 0.9850 0.7956 0.047 Uiso 1 1 calc R . .
C38 C -0.3283(4) 0.8304(3) 0.4356(3) 0.0302(10) Uani 1 1 d . . .
H38A H -0.3544 0.8580 0.3902 0.036 Uiso 1 1 calc R . .
H38B H -0.3714 0.7830 0.4503 0.036 Uiso 1 1 calc R . .
C39 C -0.3156(4) 1.0198(3) 0.7401(3) 0.0248(9) Uani 1 1 d . . .
H39A H -0.3901 1.0380 0.7583 0.030 Uiso 1 1 calc R . .
H39B H -0.2854 0.9913 0.7836 0.030 Uiso 1 1 calc R . .
C40 C 0.2891(3) 0.3919(3) 1.0838(3) 0.0237(9) Uani 1 1 d . . .
C42 C -0.1301(4) 1.3129(3) 0.5515(3) 0.0272(9) Uani 1 1 d . . .
H42A H -0.1552 1.3306 0.5023 0.033 Uiso 1 1 calc R . .
H42B H -0.1439 1.3618 0.5872 0.033 Uiso 1 1 calc R . .
C43 C 0.3996(4) 0.4180(3) 0.9584(3) 0.0279(9) Uani 1 1 d . . .
H43A H 0.4260 0.4596 0.9911 0.033 Uiso 1 1 calc R . .
H43B H 0.4602 0.3790 0.9365 0.033 Uiso 1 1 calc R . .
C44 C -0.4029(4) 1.1095(3) 0.5708(3) 0.0295(10) Uani 1 1 d . . .
H44A H -0.4641 1.1221 0.6108 0.035 Uiso 1 1 calc R . .
H44B H -0.4207 1.1349 0.5219 0.035 Uiso 1 1 calc R . .
C45 C -0.2237(4) 0.7459(3) 0.5995(3) 0.0252(9) Uani 1 1 d . . .
H45A H -0.1903 0.7248 0.6445 0.030 Uiso 1 1 calc R . .
H45B H -0.2785 0.7083 0.5917 0.030 Uiso 1 1 calc R . .
C46 C 0.0988(4) 0.6785(3) 0.7430(3) 0.0262(9) Uani 1 1 d . . .
H46 H 0.1288 0.7030 0.6930 0.031 Uiso 1 1 calc R . .
C47 C 0.2617(4) 0.2799(3) 0.8509(3) 0.0281(9) Uani 1 1 d . . .
H47A H 0.2154 0.2476 0.8238 0.034 Uiso 1 1 calc R . .
H47B H 0.3347 0.2550 0.8364 0.034 Uiso 1 1 calc R . .
C48 C -0.9242(4) 0.9799(3) 0.5917(3) 0.0252(9) Uani 1 1 d . . .
H48A H -0.9407 1.0369 0.6149 0.030 Uiso 1 1 calc R . .
H48B H -0.8515 0.9765 0.5645 0.030 Uiso 1 1 calc R . .
C49 C -0.0705(4) 0.8173(3) 0.8989(3) 0.0318(10) Uani 1 1 d . . .
H49A H -0.1086 0.8548 0.8647 0.038 Uiso 1 1 calc R . .
H49B H -0.0321 0.8530 0.9294 0.038 Uiso 1 1 calc R . .
C50 C -0.2540(3) 1.2010(3) 0.5434(3) 0.0245(9) Uani 1 1 d . . .
C51 C 0.3312(3) 0.5503(3) 0.8951(3) 0.0261(9) Uani 1 1 d . . .
C52 C 0.3418(3) 0.4233(3) 0.8215(3) 0.0264(9) Uani 1 1 d . . .
H52 H 0.4092 0.3927 0.7973 0.032 Uiso 1 1 calc R . .
C53 C -0.7507(4) 0.8834(4) 0.6915(3) 0.0334(11) Uani 1 1 d . . .
H53 H -0.7328 0.8557 0.6431 0.040 Uiso 1 1 calc R . .
C54 C -0.9086(4) 0.5779(3) 1.0386(3) 0.0312(10) Uani 1 1 d . . .
H54A H -0.8409 0.5430 1.0264 0.037 Uiso 1 1 calc R . .
H54B H -0.9128 0.6213 0.9981 0.037 Uiso 1 1 calc R . .
C55 C -0.7003(5) 0.9280(4) 0.8118(4) 0.0490(17) Uani 1 1 d . . .
C57 C -0.8033(7) 0.9635(4) 0.8330(3) 0.0536(17) Uani 1 1 d . A .
H57 H -0.8226 0.9903 0.8818 0.064 Uiso 1 1 calc R . .
C58 C -0.8332(4) 0.7547(4) 1.0845(3) 0.0371(11) Uani 1 1 d . A .
H58 H -0.8944 0.7725 1.0619 0.045 Uiso 1 1 calc R . .
C60 C -0.9998(4) 0.5219(4) 1.0389(3) 0.0360(11) Uani 1 1 d . . .
H60A H -0.9948 0.4785 1.0793 0.043 Uiso 1 1 calc R . .
H60B H -1.0670 0.5569 1.0522 0.043 Uiso 1 1 calc R . .
C61 C -0.6742(4) 0.8872(5) 0.7401(4) 0.0479(15) Uani 1 1 d . A .
H61 H -0.6049 0.8624 0.7248 0.058 Uiso 1 1 calc R . .
O5 O -0.5628(6) 1.0003(5) 0.8568(4) 0.038(2) Uani 0.498(10) 1 d P A 2
O4 O -0.6478(6) 0.9188(5) 0.9427(4) 0.033(2) Uani 0.498(10) 1 d P A 2
N27 N -0.8511(3) 0.9188(2) 0.7121(2) 0.0231(7) Uani 1 1 d . . .
C64 C -0.5955(11) 0.9168(9) 0.8535(7) 0.031(2) Uani 0.502(10) 1 d P A 1
O2 O -0.5889(3) 0.9120(3) 1.0868(3) 0.0466(10) Uani 1 1 d . A .
N29 N -0.8242(3) 0.6767(3) 1.1178(2) 0.0313(9) Uani 1 1 d . . .
O3 O -0.4980(3) 0.8138(3) 1.1539(3) 0.0433(9) Uani 1 1 d . A .
O1 O -0.5978(3) 1.0850(3) 1.0293(3) 0.0460(9) Uani 1 1 d . A .
O6 O -0.5165(7) 0.8627(6) 0.8348(5) 0.050(3) Uani 0.502(10) 1 d P A 1
Br1 Br -0.4193(2) 1.3892(2) 0.65440(16) 0.0956(13) Uani 0.384(4) 1 d P B 1
Br1' Br -0.5328(4) 1.3199(3) 0.6510(3) 0.234(3) Uani 0.616(4) 1 d P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.757(4) . ?
U1 O1 1.757(4) 2_477 ?
U1 O7 2.242(9) . ?
U1 O7 2.242(9) 2_477 ?
U1 O2 2.272(4) . ?
U1 O2 2.272(4) 2_477 ?
U1 O4 2.646(7) . ?
U1 O4 2.646(7) 2_477 ?
U1 O5 2.679(6) . ?
U1 O5 2.679(7) 2_477 ?
U1 C65 3.042(14) 2_477 ?
U1 C65 3.042(14) . ?
O8 C8 1.225(6) . ?
O9 C12 1.220(5) . ?
O15 C40 1.225(6) . ?
O11 C27 1.218(5) . ?
O12 C24 1.219(6) . ?
O14 C21 1.213(6) . ?
O13 C33 1.218(6) . ?
O10 C50 1.234(6) . ?
O16 C51 1.217(6) . ?
O17 C19 1.215(6) . ?
O7 C64 1.271(16) . ?
O19 C29 1.223(6) . ?
O18 C16 1.224(6) . ?
N1 C8 1.373(6) . ?
N1 C30 1.455(6) 2_576 ?
N1 C17 1.457(6) . ?
N2 C12 1.364(6) . ?
N2 C39 1.449(6) . ?
N2 C11 1.456(5) . ?
N4 C16 1.355(6) . ?
N4 C15 1.447(6) . ?
N4 C20 1.453(6) . ?
N5 C27 1.373(6) . ?
N5 C45 1.440(6) . ?
N5 C22 1.449(5) . ?
N6 C33 1.369(6) . ?
N6 C10 1.442(6) . ?
N6 C39 1.449(6) . ?
N8 C27 1.366(6) . ?
N8 C17 1.441(6) . ?
N8 C42 1.441(6) 2_576 ?
N9 C21 1.377(7) . ?
N9 C5 1.442(6) . ?
N9 C36 1.443(6) . ?
N10 C29 1.374(7) . ?
N10 C13 1.445(6) . ?
N10 C49 1.451(6) . ?
N11 C29 1.359(6) . ?
N11 C47 1.452(6) 2_567 ?
N11 C9 1.453(6) . ?
N12 C24 1.378(7) . ?
N12 C38 1.445(6) . ?
N12 C6 1.454(6) . ?
N13 C50 1.364(6) . ?
N13 C44 1.452(6) . ?
N13 C10 1.455(6) . ?
N14 C51 1.378(6) . ?
N14 C28 1.443(6) . ?
N14 C36 1.459(6) . ?
N15 C33 1.376(6) . ?
N15 C32 1.449(6) . ?
N15 C30 1.452(6) . ?
N16 C12 1.366(6) . ?
N16 C45 1.446(6) . ?
N16 C6 1.449(6) . ?
N17 C40 1.363(6) . ?
N17 C9 1.448(6) 2_567 ?
N17 C43 1.448(6) . ?
N19 C51 1.370(6) . ?
N19 C52 1.438(6) . ?
N19 C43 1.445(6) . ?
N20 C40 1.358(6) 2_567 ?
N20 C13 1.449(6) . ?
N20 C15 1.451(6) . ?
N21 C19 1.376(6) . ?
N21 C49 1.439(6) . ?
N21 C20 1.455(6) . ?
N22 C8 1.370(6) . ?
N22 C22 1.444(6) . ?
N22 C38 1.457(6) . ?
N23 C19 1.367(7) . ?
N23 C28 1.444(6) . ?
N23 C46 1.448(6) . ?
N24 C16 1.360(6) . ?
N24 C46 1.440(6) . ?
N24 C5 1.455(6) . ?
N25 C50 1.363(6) . ?
N25 C32 1.438(6) . ?
N25 C42 1.445(6) . ?
N26 C21 1.373(6) . ?
N26 C52 1.458(6) . ?
N26 C47 1.458(6) . ?
N28 C24 1.366(7) . ?
N28 C44 1.438(6) . ?
N28 C11 1.449(6) . ?
C65 O4 1.242(14) . ?
C65 O5 1.257(13) . ?
C65 C55 1.525(15) . ?
C4 N27 1.489(5) . ?
C4 C48 1.525(6) . ?
C6 C11 1.541(7) . ?
C7 C25 1.378(7) . ?
C7 C18 1.393(7) . ?
C7 C14 1.509(7) . ?
C9 N17 1.448(6) 2_567 ?
C9 C13 1.552(6) . ?
C10 C32 1.558(6) . ?
C14 O3 1.227(7) . ?
C14 O2 1.275(7) . ?
C17 C22 1.554(6) . ?
C18 C31 1.377(7) . ?
C20 C46 1.546(6) . ?
C23 N29 1.479(6) . ?
C23 C54 1.502(7) . ?
C25 C58 1.369(8) . ?
C30 N1 1.455(6) 2_576 ?
C31 N29 1.343(7) . ?
C34 C48 1.525(5) . ?
C34 C34 1.528(8) 2_376 ?
C36 C52 1.547(6) . ?
C37 N27 1.346(7) . ?
C37 C57 1.381(8) . ?
C40 N20 1.358(6) 2_567 ?
C42 N8 1.441(6) 2_576 ?
C47 N11 1.452(6) 2_567 ?
C53 N27 1.340(7) . ?
C53 C61 1.364(7) . ?
C54 C60 1.509(7) . ?
C55 C57 1.372(10) . ?
C55 C61 1.373(10) . ?
C55 C64 1.584(12) . ?
C58 N29 1.343(7) . ?
C60 C60 1.502(10) 2_367 ?
C64 O6 1.257(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.000(2) . 2_477 ?
O1 U1 O7 85.8(2) . . ?
O1 U1 O7 94.2(2) 2_477 . ?
O1 U1 O7 94.2(2) . 2_477 ?
O1 U1 O7 85.8(2) 2_477 2_477 ?
O7 U1 O7 180.000(2) . 2_477 ?
O1 U1 O2 89.76(18) . . ?
O1 U1 O2 90.24(18) 2_477 . ?
O7 U1 O2 88.3(2) . . ?
O7 U1 O2 91.7(2) 2_477 . ?
O1 U1 O2 90.24(18) . 2_477 ?
O1 U1 O2 89.76(18) 2_477 2_477 ?
O7 U1 O2 91.7(2) . 2_477 ?
O7 U1 O2 88.3(2) 2_477 2_477 ?
O2 U1 O2 180.000(1) . 2_477 ?
O1 U1 O4 89.1(2) . . ?
O1 U1 O4 90.9(2) 2_477 . ?
O7 U1 O4 23.2(2) . . ?
O7 U1 O4 156.8(2) 2_477 . ?
O2 U1 O4 65.3(2) . . ?
O2 U1 O4 114.69(19) 2_477 . ?
O1 U1 O4 90.9(2) . 2_477 ?
O1 U1 O4 89.1(2) 2_477 2_477 ?
O7 U1 O4 156.8(2) . 2_477 ?
O7 U1 O4 23.2(2) 2_477 2_477 ?
O2 U1 O4 114.69(19) . 2_477 ?
O2 U1 O4 65.3(2) 2_477 2_477 ?
O4 U1 O4 180.0(3) . 2_477 ?
O1 U1 O5 90.1(2) . . ?
O1 U1 O5 89.9(2) 2_477 . ?
O7 U1 O5 25.6(2) . . ?
O7 U1 O5 154.4(2) 2_477 . ?
O2 U1 O5 113.52(19) . . ?
O2 U1 O5 66.48(19) 2_477 . ?
O4 U1 O5 48.2(2) . . ?
O4 U1 O5 131.8(2) 2_477 . ?
O1 U1 O5 89.9(2) . 2_477 ?
O1 U1 O5 90.1(2) 2_477 2_477 ?
O7 U1 O5 154.4(2) . 2_477 ?
O7 U1 O5 25.6(2) 2_477 2_477 ?
O2 U1 O5 66.48(19) . 2_477 ?
O2 U1 O5 113.52(19) 2_477 2_477 ?
O4 U1 O5 131.8(2) . 2_477 ?
O4 U1 O5 48.2(2) 2_477 2_477 ?
O5 U1 O5 180.000(2) . 2_477 ?
O1 U1 C65 91.8(3) . 2_477 ?
O1 U1 C65 88.2(3) 2_477 2_477 ?
O7 U1 C65 177.5(3) . 2_477 ?
O7 U1 C65 2.5(3) 2_477 2_477 ?
O2 U1 C65 90.8(2) . 2_477 ?
O2 U1 C65 89.2(2) 2_477 2_477 ?
O4 U1 C65 156.1(3) . 2_477 ?
O4 U1 C65 23.9(3) 2_477 2_477 ?
O5 U1 C65 155.7(3) . 2_477 ?
O5 U1 C65 24.3(3) 2_477 2_477 ?
O1 U1 C65 88.2(3) . . ?
O1 U1 C65 91.8(3) 2_477 . ?
O7 U1 C65 2.5(3) . . ?
O7 U1 C65 177.5(3) 2_477 . ?
O2 U1 C65 89.2(2) . . ?
O2 U1 C65 90.8(2) 2_477 . ?
O4 U1 C65 23.9(3) . . ?
O4 U1 C65 156.1(3) 2_477 . ?
O5 U1 C65 24.3(3) . . ?
O5 U1 C65 155.7(3) 2_477 . ?
C65 U1 C65 180.000(2) 2_477 . ?
C64 O7 U1 133.8(8) . . ?
C8 N1 C30 121.0(4) . 2_576 ?
C8 N1 C17 111.7(4) . . ?
C30 N1 C17 120.7(4) 2_576 . ?
C12 N2 C39 121.6(4) . . ?
C12 N2 C11 112.2(4) . . ?
C39 N2 C11 123.5(4) . . ?
C16 N4 C15 123.2(4) . . ?
C16 N4 C20 111.9(4) . . ?
C15 N4 C20 123.8(4) . . ?
C27 N5 C45 121.1(4) . . ?
C27 N5 C22 112.2(4) . . ?
C45 N5 C22 123.5(4) . . ?
C33 N6 C10 112.8(4) . . ?
C33 N6 C39 123.2(4) . . ?
C10 N6 C39 124.0(4) . . ?
C27 N8 C17 113.1(4) . . ?
C27 N8 C42 122.5(4) . 2_576 ?
C17 N8 C42 124.1(4) . 2_576 ?
C21 N9 C5 122.7(4) . . ?
C21 N9 C36 112.8(4) . . ?
C5 N9 C36 124.5(4) . . ?
C29 N10 C13 112.2(4) . . ?
C29 N10 C49 124.0(4) . . ?
C13 N10 C49 123.1(4) . . ?
C29 N11 C47 123.4(4) . 2_567 ?
C29 N11 C9 112.4(4) . . ?
C47 N11 C9 122.4(4) 2_567 . ?
C24 N12 C38 122.3(4) . . ?
C24 N12 C6 111.9(4) . . ?
C38 N12 C6 124.6(4) . . ?
C50 N13 C44 121.6(4) . . ?
C50 N13 C10 111.5(4) . . ?
C44 N13 C10 122.4(4) . . ?
C51 N14 C28 122.2(4) . . ?
C51 N14 C36 111.4(4) . . ?
C28 N14 C36 122.8(4) . . ?
C33 N15 C32 112.4(4) . . ?
C33 N15 C30 122.9(4) . . ?
C32 N15 C30 123.2(4) . . ?
C12 N16 C45 123.1(4) . . ?
C12 N16 C6 112.4(4) . . ?
C45 N16 C6 124.1(4) . . ?
C40 N17 C9 111.8(4) . 2_567 ?
C40 N17 C43 121.4(4) . . ?
C9 N17 C43 123.3(4) 2_567 . ?
C51 N19 C52 113.0(4) . . ?
C51 N19 C43 122.4(4) . . ?
C52 N19 C43 124.2(4) . . ?
C40 N20 C13 112.3(4) 2_567 . ?
C40 N20 C15 122.4(4) 2_567 . ?
C13 N20 C15 122.9(4) . . ?
C19 N21 C49 123.1(4) . . ?
C19 N21 C20 112.0(4) . . ?
C49 N21 C20 123.9(4) . . ?
C8 N22 C22 112.9(4) . . ?
C8 N22 C38 123.7(4) . . ?
C22 N22 C38 123.3(4) . . ?
C19 N23 C28 122.5(4) . . ?
C19 N23 C46 112.9(4) . . ?
C28 N23 C46 124.4(4) . . ?
C16 N24 C46 112.2(4) . . ?
C16 N24 C5 122.7(4) . . ?
C46 N24 C5 123.1(4) . . ?
C50 N25 C32 112.3(4) . . ?
C50 N25 C42 122.9(4) . . ?
C32 N25 C42 122.9(4) . . ?
C21 N26 C52 111.4(4) . . ?
C21 N26 C47 121.0(4) . . ?
C52 N26 C47 122.7(4) . . ?
C24 N28 C44 123.1(4) . . ?
C24 N28 C11 112.9(4) . . ?
C44 N28 C11 123.9(4) . . ?
O4 C65 O5 121.0(12) . . ?
O4 C65 C55 122.0(9) . . ?
O5 C65 C55 116.5(9) . . ?
O4 C65 U1 59.9(7) . . ?
O5 C65 U1 61.5(7) . . ?
C55 C65 U1 177.4(8) . . ?
N27 C4 C48 113.4(3) . . ?
N9 C5 N24 113.6(4) . . ?
N16 C6 N12 114.6(4) . . ?
N16 C6 C11 103.5(3) . . ?
N12 C6 C11 103.8(4) . . ?
C25 C7 C18 119.7(5) . . ?
C25 C7 C14 121.1(5) . . ?
C18 C7 C14 119.2(4) . . ?
O8 C8 N22 126.0(4) . . ?
O8 C8 N1 126.3(4) . . ?
N22 C8 N1 107.6(4) . . ?
N17 C9 N11 114.4(4) 2_567 . ?
N17 C9 C13 103.5(4) 2_567 . ?
N11 C9 C13 103.1(4) . . ?
N6 C10 N13 115.7(4) . . ?
N6 C10 C32 103.4(4) . . ?
N13 C10 C32 102.9(4) . . ?
N28 C11 N2 114.5(4) . . ?
N28 C11 C6 103.2(4) . . ?
N2 C11 C6 103.3(3) . . ?
O9 C12 N2 125.7(4) . . ?
O9 C12 N16 126.0(4) . . ?
N2 C12 N16 108.3(4) . . ?
N10 C13 N20 115.1(4) . . ?
N10 C13 C9 103.4(4) . . ?
N20 C13 C9 102.8(4) . . ?
O3 C14 O2 126.9(5) . . ?
O3 C14 C7 118.4(5) . . ?
O2 C14 C7 114.7(5) . . ?
N4 C15 N20 113.2(4) . . ?
O18 C16 N4 125.5(5) . . ?
O18 C16 N24 125.7(5) . . ?
N4 C16 N24 108.7(4) . . ?
N8 C17 N1 115.3(4) . . ?
N8 C17 C22 103.1(3) . . ?
N1 C17 C22 102.8(4) . . ?
C31 C18 C7 118.8(5) . . ?
O17 C19 N23 126.5(5) . . ?
O17 C19 N21 125.5(5) . . ?
N23 C19 N21 108.0(4) . . ?
N4 C20 N21 115.3(4) . . ?
N4 C20 C46 103.0(4) . . ?
N21 C20 C46 103.6(4) . . ?
O14 C21 N26 126.0(5) . . ?
O14 C21 N9 126.0(4) . . ?
N26 C21 N9 108.0(4) . . ?
N22 C22 N5 115.4(4) . . ?
N22 C22 C17 103.2(4) . . ?
N5 C22 C17 103.0(3) . . ?
N29 C23 C54 111.5(4) . . ?
O12 C24 N28 126.2(5) . . ?
O12 C24 N12 125.9(5) . . ?
N28 C24 N12 107.9(4) . . ?
C58 C25 C7 119.3(5) . . ?
O11 C27 N8 126.0(4) . . ?
O11 C27 N5 126.2(4) . . ?
N8 C27 N5 107.8(4) . . ?
N14 C28 N23 113.6(4) . . ?
O19 C29 N11 125.9(5) . . ?
O19 C29 N10 125.6(5) . . ?
N11 C29 N10 108.5(4) . . ?
N15 C30 N1 113.6(4) . 2_576 ?
N29 C31 C18 120.2(5) . . ?
N25 C32 N15 115.9(4) . . ?
N25 C32 C10 103.4(4) . . ?
N15 C32 C10 103.0(4) . . ?
O13 C33 N6 126.0(4) . . ?
O13 C33 N15 125.9(4) . . ?
N6 C33 N15 108.1(4) . . ?
C48 C34 C34 113.4(4) . 2_376 ?
N9 C36 N14 115.5(4) . . ?
N9 C36 C52 103.1(4) . . ?
N14 C36 C52 103.2(4) . . ?
N27 C37 C57 120.0(6) . . ?
N12 C38 N22 114.6(4) . . ?
N6 C39 N2 114.0(4) . . ?
O15 C40 N20 126.0(4) . 2_567 ?
O15 C40 N17 125.4(4) . . ?
N20 C40 N17 108.6(4) 2_567 . ?
N8 C42 N25 113.5(4) 2_576 . ?
N19 C43 N17 113.2(4) . . ?
N28 C44 N13 113.4(4) . . ?
N5 C45 N16 113.3(4) . . ?
N24 C46 N23 115.7(4) . . ?
N24 C46 C20 103.3(4) . . ?
N23 C46 C20 103.2(4) . . ?
N11 C47 N26 113.3(4) 2_567 . ?
C34 C48 C4 111.5(4) . . ?
N21 C49 N10 114.1(4) . . ?
O10 C50 N25 125.4(4) . . ?
O10 C50 N13 125.7(4) . . ?
N25 C50 N13 109.0(4) . . ?
O16 C51 N19 126.0(4) . . ?
O16 C51 N14 126.1(4) . . ?
N19 C51 N14 107.8(4) . . ?
N19 C52 N26 115.8(4) . . ?
N19 C52 C36 103.4(4) . . ?
N26 C52 C36 103.7(3) . . ?
N27 C53 C61 121.4(5) . . ?
C23 C54 C60 110.8(4) . . ?
C57 C55 C61 118.9(5) . . ?
C57 C55 C65 106.5(8) . . ?
C61 C55 C65 134.4(8) . . ?
C57 C55 C64 135.0(8) . . ?
C61 C55 C64 106.0(8) . . ?
C65 C55 C64 29.4(5) . . ?
C55 C57 C37 120.0(6) . . ?
N29 C58 C25 120.5(5) . . ?
C60 C60 C54 113.0(5) 2_367 . ?
C53 C61 C55 119.5(6) . . ?
C65 O5 U1 94.2(7) . . ?
C65 O4 U1 96.2(8) . . ?
C53 N27 C37 120.1(4) . . ?
C53 N27 C4 119.3(4) . . ?
C37 N27 C4 120.6(4) . . ?
O6 C64 O7 125.3(9) . . ?
O6 C64 C55 125.6(11) . . ?
O7 C64 C55 108.9(13) . . ?
C14 O2 U1 139.7(3) . . ?
C58 N29 C31 121.6(4) . . ?
C58 N29 C23 118.7(4) . . ?
C31 N29 C23 119.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.189
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.123

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 89 18 ' '
2 -0.032 0.500 0.500 451 135 ' '
3 0.408 0.109 0.719 18 9 ' '
4 0.591 0.891 0.281 18 9 ' '
_platon_squeeze_details          ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_audit_block_doi                 10.5517/cc14j2k9
_database_code_depnum_ccdc_archive 'CCDC 1058140'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CC04409J 2015
_audit_update_record             
;
2015-04-07 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        u4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H136 Br2 N60 O46 U2'
_chemical_formula_weight         3790.77

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.333(3)
_cell_length_b                   26.409(5)
_cell_length_c                   26.515(5)
_cell_angle_alpha                81.73(3)
_cell_angle_beta                 84.73(3)
_cell_angle_gamma                84.24(3)
_cell_volume                     9164(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3796
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18846
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         21.04
_reflns_number_total             18846
_reflns_number_gt                16156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1256P)²+113.6341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18846
_refine_ls_number_parameters     2067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1960
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

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 -0.41514(2) 0.905469(10) 0.131769(10) 0.02342(8) Uani 1 1 d . . .
U2 U 0.60213(2) 0.620964(11) 0.650088(11) 0.03036(9) Uani 1 1 d . . .
O3 O -0.2931(4) 0.8521(2) 0.17953(19) 0.0329(15) Uani 1 1 d . . .
O4 O -0.5196(4) 0.91124(19) 0.0643(2) 0.0314(14) Uani 1 1 d . . .
O12 O 0.6517(6) 0.6813(2) 0.6991(3) 0.075(2) Uani 1 1 d . . .
O13 O 0.5174(4) 0.61951(19) 0.57593(19) 0.0313(14) Uani 1 1 d . . .
O8 O -0.1569(4) 0.8435(2) 0.1245(2) 0.0430(17) Uani 1 1 d . . .
O27 O -0.0324(4) 0.6652(2) 0.1970(2) 0.0378(16) Uani 1 1 d . . .
O28 O -0.3283(4) 1.0546(2) 0.2294(2) 0.0419(16) Uani 1 1 d . . .
O29 O 0.2834(4) 1.0828(2) 0.15903(19) 0.0331(14) Uani 1 1 d . . .
O31 O 0.2358(4) 0.52278(19) 0.33942(19) 0.0302(14) Uani 1 1 d . . .
O32 O -0.1801(4) 0.9792(2) 0.1731(2) 0.0347(15) Uani 1 1 d . . .
O34 O 0.4398(4) 0.5867(2) 0.2934(2) 0.0344(15) Uani 1 1 d . . .
O35 O 0.2599(4) 1.2216(2) 0.0777(2) 0.0358(15) Uani 1 1 d . . .
O18 O 0.6241(4) 0.5803(2) 0.5212(2) 0.0331(15) Uani 1 1 d . . .
O38 O -0.2135(4) 0.6875(2) 0.3114(2) 0.0378(16) Uani 1 1 d . . .
O40 O 0.2597(4) 0.8326(2) 0.2191(2) 0.0352(15) Uani 1 1 d . . .
N64 N -0.2222(5) 0.7022(2) 0.4534(2) 0.0328(18) Uani 1 1 d . . .
O43 O 0.5332(4) 0.6830(2) 0.3484(2) 0.0338(15) Uani 1 1 d . . .
O45 O -0.2157(4) 1.2746(2) -0.0267(2) 0.0397(16) Uani 1 1 d . . .
O46 O 0.1817(4) 0.73647(19) 0.15850(19) 0.0296(14) Uani 1 1 d . . .
O47 O -0.0976(4) 1.2752(2) 0.2980(2) 0.0464(17) Uani 1 1 d . . .
O48 O 0.0044(4) 1.1255(2) 0.3407(2) 0.0474(17) Uani 1 1 d . . .
O49 O 0.0570(4) 0.5396(2) 0.4520(2) 0.0419(17) Uani 1 1 d . . .
O51 O -0.0603(4) 0.8768(2) 0.4129(2) 0.0470(17) Uani 1 1 d . . .
O52 O -0.3905(4) 1.2966(2) 0.0797(2) 0.0398(16) Uani 1 1 d . . .
O53 O 0.1531(4) 0.9055(2) 0.3283(2) 0.0364(15) Uani 1 1 d . . .
O55 O -0.0748(4) 1.1585(2) -0.0433(2) 0.0358(15) Uani 1 1 d . . .
O57 O 0.1006(5) 1.3461(2) 0.0860(2) 0.0513(18) Uani 1 1 d . . .
O58 O 0.1733(4) 1.0403(2) 0.2720(2) 0.0434(17) Uani 1 1 d . . .
O59 O -0.0635(4) 1.0259(2) 0.0518(2) 0.0355(15) Uani 1 1 d . . .
O61 O -0.2295(4) 0.7830(2) 0.4063(2) 0.0437(17) Uani 1 1 d . . .
O62 O 0.4026(4) 0.7442(2) 0.4628(2) 0.0451(17) Uani 1 1 d . . .
N69 N 0.5017(5) 0.7695(3) 0.3223(2) 0.0334(18) Uani 1 1 d . . .
O17 O 0.5636(5) 0.7566(3) 0.6962(3) 0.0598(19) Uani 1 1 d . . .
O68 O -0.4437(4) 1.2032(2) 0.1879(2) 0.0368(15) Uani 1 1 d . . .
N70 N 0.5187(5) 0.7185(2) 0.2632(2) 0.0322(18) Uani 1 1 d . . .
N54 N 0.0971(4) 1.0522(2) 0.0346(2) 0.0249(16) Uani 1 1 d . . .
O9 O -0.5923(4) 0.98924(19) 0.0367(2) 0.0338(15) Uani 1 1 d . . .
N2 N 0.4574(5) 0.6501(2) 0.2238(2) 0.0269(17) Uani 1 1 d . . .
N3 N 0.0763(5) 0.5329(2) 0.3088(2) 0.0296(18) Uani 1 1 d . . .
N4 N 0.0633(5) 0.8761(3) 0.4687(2) 0.0351(19) Uani 1 1 d . . .
O76 O -0.0510(5) 1.3690(3) 0.1798(3) 0.0572(19) Uani 1 1 d . . .
N6 N -0.3875(5) 1.2717(3) 0.2196(3) 0.0393(19) Uani 1 1 d . . .
O75 O 0.1806(4) 0.7235(2) 0.5551(2) 0.0458(17) Uani 1 1 d . . .
N10 N 0.0849(4) 1.1362(2) -0.0144(2) 0.0232(16) Uani 1 1 d . . .
N12 N 0.2361(5) 1.0755(2) 0.0786(2) 0.0280(17) Uani 1 1 d . . .
N13 N 0.2493(5) 0.6513(2) 0.1646(2) 0.0300(18) Uani 1 1 d . . .
N14 N 0.1746(5) 1.2420(2) 0.0038(2) 0.0301(18) Uani 1 1 d . . .
N15 N 0.0415(4) 1.2182(2) -0.0438(2) 0.0289(17) Uani 1 1 d . . .
N16 N -0.1846(5) 0.7673(3) 0.4910(3) 0.040(2) Uani 1 1 d . . .
N17 N 0.1067(5) 0.6048(2) 0.2001(2) 0.0271(17) Uani 1 1 d . . .
N18 N 0.3188(5) 0.8758(2) 0.3423(2) 0.0356(19) Uani 1 1 d . . .
N19 N -0.0063(5) 0.8050(2) 0.2900(2) 0.0310(18) Uani 1 1 d . . .
N21 N 0.2117(5) 0.5410(2) 0.2531(2) 0.0300(17) Uani 1 1 d . . .
N22 N 0.3129(5) 0.8241(3) 0.4625(3) 0.039(2) Uani 1 1 d . . .
N23 N -0.1128(5) 0.9634(3) 0.2524(2) 0.0353(19) Uani 1 1 d . . .
N24 N -0.0542(5) 1.3001(2) -0.0449(2) 0.0325(18) Uani 1 1 d . . .
N25 N -0.1032(5) 0.5821(3) 0.4493(2) 0.0345(19) Uani 1 1 d . . .
N26 N 0.3100(4) 0.6228(2) 0.4303(2) 0.0246(16) Uani 1 1 d . . .
N27 N -0.2199(5) 1.0285(2) 0.2917(2) 0.0328(18) Uani 1 1 d . . .
N1 N 0.8355(6) 0.7697(3) 0.8070(3) 0.047(2) Uani 1 1 d . . .
N29 N 0.1658(5) 0.8098(2) 0.5219(2) 0.0352(19) Uani 1 1 d . . .
C170 C -0.6366(5) 0.9182(3) 0.0015(3) 0.025(2) Uani 1 1 d . . .
N31 N 0.3521(5) 0.5913(2) 0.2217(2) 0.0296(18) Uani 1 1 d . . .
N32 N 0.2117(5) 1.0112(2) 0.1404(2) 0.0297(18) Uani 1 1 d . . .
N33 N -0.2068(5) 0.6420(2) 0.3918(2) 0.0302(18) Uani 1 1 d . . .
N34 N 0.1354(5) 0.9787(2) 0.2242(2) 0.0315(18) Uani 1 1 d . . .
N35 N -0.2277(5) 1.2216(3) 0.3065(3) 0.0382(19) Uani 1 1 d . . .
N36 N -0.0099(5) 0.9598(2) 0.1819(2) 0.0283(17) Uani 1 1 d . . .
N37 N 0.4041(5) 0.7793(2) 0.2111(2) 0.0278(17) Uani 1 1 d . . .
N38 N -0.0313(4) 0.5873(2) 0.2502(2) 0.0270(17) Uani 1 1 d . . .
N40 N 0.3866(5) 0.8295(2) 0.2723(2) 0.0266(17) Uani 1 1 d . . .
N41 N -0.0383(5) 0.5436(3) 0.3831(3) 0.037(2) Uani 1 1 d . . .
C169 C 0.4887(6) 0.8061(3) 0.2761(3) 0.035(2) Uani 1 1 d . . .
H169 H 0.5391 0.8313 0.2704 0.043 Uiso 1 1 calc R . .
N43 N -0.1702(5) 1.1327(3) 0.3353(2) 0.039(2) Uani 1 1 d . . .
N44 N 0.2223(5) 1.1603(2) 0.0288(2) 0.0313(18) Uani 1 1 d . . .
N46 N -0.3041(5) 1.1052(3) 0.2902(3) 0.0375(19) Uani 1 1 d . . .
N5 N -0.7603(5) 0.8774(3) -0.0543(2) 0.0352(19) Uani 1 1 d . . .
N48 N 0.2112(5) 0.8863(2) 0.4098(2) 0.0326(18) Uani 1 1 d . . .
N49 N -0.1415(5) 0.6034(2) 0.3257(2) 0.0282(17) Uani 1 1 d . . .
N50 N -0.2271(6) 1.3634(3) 0.1882(3) 0.047(2) Uani 1 1 d . . .
N51 N -0.0347(6) 1.3810(3) 0.0417(3) 0.044(2) Uani 1 1 d . . .
N52 N 0.0706(5) 1.3215(3) 0.0093(2) 0.0339(19) Uani 1 1 d . . .
N53 N -0.2501(5) 1.2995(3) 0.2613(3) 0.042(2) Uani 1 1 d . . .
N60 N -0.2854(5) 1.3614(3) 0.0740(3) 0.040(2) Uani 1 1 d . . .
N65 N -0.0820(5) 0.7069(3) 0.5479(3) 0.045(2) Uani 1 1 d . . .
N63 N -0.1185(5) 0.6427(3) 0.5103(2) 0.0332(18) Uani 1 1 d . . .
C6 C -0.6616(6) 0.8681(3) 0.0152(3) 0.028(2) Uani 1 1 d . . .
H6 H -0.6369 0.8481 0.0440 0.033 Uiso 1 1 calc R . .
C7 C -0.1698(6) 0.8351(3) 0.2612(3) 0.038(2) Uani 1 1 d . . .
H7 H -0.2365 0.8475 0.2686 0.045 Uiso 1 1 calc R . .
C9 C -0.5780(6) 0.9421(3) 0.0367(3) 0.030(2) Uani 1 1 d . . .
N71 N 0.3511(4) 0.7113(2) 0.1717(2) 0.0257(17) Uani 1 1 d . . .
C11 C -0.2139(6) 0.7535(3) 0.4465(3) 0.036(2) Uani 1 1 d . . .
N55 N 0.0702(5) 0.9897(2) 0.0983(2) 0.0322(18) Uani 1 1 d . . .
N58 N -0.3607(5) 1.1938(3) 0.2629(2) 0.0332(18) Uani 1 1 d . . .
C14 C 0.1278(6) 0.5510(3) 0.2203(3) 0.033(2) Uani 1 1 d . . .
H14 H 0.1340 0.5284 0.1937 0.040 Uiso 1 1 calc R . .
N66 N 0.0290(5) 0.7727(3) 0.5572(3) 0.039(2) Uani 1 1 d . . .
C16 C -0.0137(6) 0.9554(3) 0.2720(3) 0.032(2) Uani 1 1 d . . .
H16 H -0.0095 0.9260 0.2991 0.038 Uiso 1 1 calc R . .
C20 C 0.0831(6) 1.0815(3) -0.0145(3) 0.026(2) Uani 1 1 d . . .
H20A H 0.0188 1.0750 -0.0256 0.031 Uiso 1 1 calc R . .
H20B H 0.1360 1.0700 -0.0390 0.031 Uiso 1 1 calc R . .
N56 N 0.0236(5) 0.9992(2) 0.2870(2) 0.0321(18) Uani 1 1 d . . .
C22 C 0.6324(6) 0.7253(3) 0.7112(3) 0.037(2) Uani 1 1 d . . .
C23 C -0.0046(6) 1.0162(3) 0.3377(3) 0.038(2) Uani 1 1 d . . .
H23A H -0.0214 0.9867 0.3622 0.046 Uiso 1 1 calc R . .
H23B H 0.0534 1.0297 0.3490 0.046 Uiso 1 1 calc R . .
C24 C 0.4759(6) 0.5910(3) 0.4501(3) 0.030(2) Uani 1 1 d . . .
H24 H 0.5380 0.5736 0.4415 0.037 Uiso 1 1 calc R . .
N62 N -0.1663(5) 1.3472(3) 0.0005(3) 0.040(2) Uani 1 1 d . . .
C26 C -0.6749(6) 0.9460(3) -0.0405(3) 0.032(2) Uani 1 1 d . . .
H26 H -0.6601 0.9799 -0.0499 0.038 Uiso 1 1 calc R . .
C27 C -0.0143(6) 1.2605(3) -0.0737(3) 0.029(2) Uani 1 1 d . . .
H27A H 0.0302 1.2748 -0.1020 0.034 Uiso 1 1 calc R . .
H27B H -0.0694 1.2474 -0.0878 0.034 Uiso 1 1 calc R . .
C28 C -0.1351(5) 0.8293(3) 0.2122(3) 0.024(2) Uani 1 1 d . . .
C29 C 0.2902(6) 1.1175(3) 0.0514(3) 0.030(2) Uani 1 1 d . . .
H29A H 0.3360 1.1048 0.0246 0.036 Uiso 1 1 calc R . .
H29B H 0.3304 1.1300 0.0749 0.036 Uiso 1 1 calc R . .
C30 C -0.1990(6) 0.8420(3) 0.1673(3) 0.030(2) Uani 1 1 d . . .
C31 C 0.5004(6) 0.7691(3) 0.2349(3) 0.028(2) Uani 1 1 d . . .
H31 H 0.5572 0.7771 0.2098 0.034 Uiso 1 1 calc R . .
C32 C 0.8543(10) 0.7243(4) 0.7909(6) 0.101(4) Uani 1 1 d . . .
H32 H 0.9128 0.7035 0.7989 0.121 Uiso 1 1 calc R . .
N67 N -0.0689(5) 0.8304(3) 0.4953(3) 0.045(2) Uani 1 1 d . . .
C35 C -0.3918(6) 1.1421(3) 0.2819(3) 0.037(2) Uani 1 1 d . . .
H35A H -0.4335 1.1431 0.3138 0.044 Uiso 1 1 calc R . .
H35B H -0.4320 1.1313 0.2574 0.044 Uiso 1 1 calc R . .
C36 C 0.2715(6) 0.8181(3) 0.5160(3) 0.037(2) Uani 1 1 d . . .
H36A H 0.3090 0.7892 0.5348 0.044 Uiso 1 1 calc R . .
H36B H 0.2810 0.8487 0.5307 0.044 Uiso 1 1 calc R . .
C37 C 0.1973(6) 1.0372(3) 0.0528(3) 0.026(2) Uani 1 1 d . . .
H37 H 0.2459 1.0260 0.0257 0.032 Uiso 1 1 calc R . .
N61 N -0.1557(6) 1.3968(3) 0.1139(3) 0.046(2) Uani 1 1 d . . .
C39 C 0.2321(6) 0.6315(3) 0.3916(3) 0.029(2) Uani 1 1 d . . .
H39A H 0.2332 0.6011 0.3748 0.035 Uiso 1 1 calc R . .
H39B H 0.1654 0.6372 0.4088 0.035 Uiso 1 1 calc R . .
C40 C 0.0157(6) 0.9499(3) 0.1297(3) 0.029(2) Uani 1 1 d . . .
H40A H -0.0461 0.9466 0.1142 0.035 Uiso 1 1 calc R . .
H40B H 0.0567 0.9174 0.1301 0.035 Uiso 1 1 calc R . .
C41 C 0.3589(7) 0.8803(3) 0.2892(3) 0.035(2) Uani 1 1 d . . .
H41A H 0.4181 0.8995 0.2850 0.042 Uiso 1 1 calc R . .
H41B H 0.3087 0.8993 0.2679 0.042 Uiso 1 1 calc R . .
C42 C 0.1510(6) 1.2172(3) -0.0375(3) 0.028(2) Uani 1 1 d . . .
H42 H 0.1893 1.2292 -0.0696 0.034 Uiso 1 1 calc R . .
C44 C 0.2913(6) 0.6387(3) 0.4755(3) 0.025(2) Uani 1 1 d . . .
H44 H 0.2282 0.6551 0.4838 0.030 Uiso 1 1 calc R . .
C45 C 0.3639(6) 0.6313(3) 0.5112(3) 0.026(2) Uani 1 1 d . . .
H45 H 0.3496 0.6418 0.5433 0.032 Uiso 1 1 calc R . .
C46 C 0.0585(6) 0.7895(3) 0.3331(3) 0.040(2) Uani 1 1 d . . .
H46A H 0.0449 0.8141 0.3573 0.048 Uiso 1 1 calc R . .
H46B H 0.1290 0.7899 0.3203 0.048 Uiso 1 1 calc R . .
C47 C -0.2074(6) 0.6788(3) 0.5048(3) 0.034(2) Uani 1 1 d . . .
H47 H -0.2683 0.6635 0.5211 0.040 Uiso 1 1 calc R . .
C48 C 0.9162(7) 0.7879(4) 0.8341(4) 0.055(3) Uani 1 1 d . . .
H48A H 0.8857 0.8108 0.8578 0.066 Uiso 1 1 calc R . .
H48B H 0.9521 0.7587 0.8534 0.066 Uiso 1 1 calc R . .
N57 N -0.0883(5) 1.0547(3) 0.3376(3) 0.0379(19) Uani 1 1 d . . .
C50 C 0.3171(6) 0.5411(3) 0.2332(3) 0.030(2) Uani 1 1 d . . .
H50A H 0.3588 0.5207 0.2581 0.036 Uiso 1 1 calc R . .
H50B H 0.3259 0.5248 0.2024 0.036 Uiso 1 1 calc R . .
C51 C -0.2027(6) 0.9754(3) 0.2836(3) 0.036(2) Uani 1 1 d . . .
H51A H -0.1994 0.9542 0.3165 0.044 Uiso 1 1 calc R . .
H51B H -0.2601 0.9665 0.2678 0.044 Uiso 1 1 calc R . .
C52 C -0.1859(6) 0.5884(3) 0.4151(3) 0.032(2) Uani 1 1 d . . .
H52 H -0.2469 0.5733 0.4314 0.038 Uiso 1 1 calc R . .
C53 C 0.0355(6) 0.5413(3) 0.2592(3) 0.032(2) Uani 1 1 d . . .
H53 H 0.0033 0.5112 0.2532 0.039 Uiso 1 1 calc R . .
C54 C 0.2213(6) 0.8907(3) 0.3571(3) 0.032(2) Uani 1 1 d . . .
C56 C 0.4192(5) 0.6644(3) 0.1743(3) 0.026(2) Uani 1 1 d . . .
H56 H 0.4731 0.6657 0.1466 0.031 Uiso 1 1 calc R . .
C57 C -0.1818(6) 0.7237(3) 0.5323(3) 0.036(2) Uani 1 1 d . . .
H57 H -0.2305 0.7296 0.5613 0.044 Uiso 1 1 calc R . .
C58 C 0.1724(6) 1.2973(3) -0.0003(3) 0.037(2) Uani 1 1 d . . .
H58A H 0.1991 1.3108 -0.0343 0.044 Uiso 1 1 calc R . .
H58B H 0.2157 1.3061 0.0240 0.044 Uiso 1 1 calc R . .
C59 C 0.1786(6) 1.1591(3) -0.0193(3) 0.030(2) Uani 1 1 d . . .
H59 H 0.2276 1.1438 -0.0439 0.035 Uiso 1 1 calc R . .
C60 C -0.0787(7) 1.3768(3) -0.0058(3) 0.040(2) Uani 1 1 d . . .
H60 H -0.0905 1.4101 -0.0270 0.048 Uiso 1 1 calc R . .
C61 C -0.8331(7) 0.8549(4) -0.0832(3) 0.051(3) Uani 1 1 d . . .
H61A H -0.8707 0.8306 -0.0598 0.061 Uiso 1 1 calc R . .
H61B H -0.8811 0.8821 -0.0974 0.061 Uiso 1 1 calc R . .
C62 C 0.3481(6) 0.6228(3) 0.1717(3) 0.036(2) Uani 1 1 d . . .
H62 H 0.3700 0.6027 0.1437 0.043 Uiso 1 1 calc R . .
C63 C 0.3786(6) 0.7881(3) 0.4413(3) 0.030(2) Uani 1 1 d . . .
C64 C -0.1192(6) 0.5889(3) 0.5028(3) 0.036(2) Uani 1 1 d . . .
H64A H -0.0665 0.5684 0.5214 0.043 Uiso 1 1 calc R . .
H64B H -0.1836 0.5766 0.5167 0.043 Uiso 1 1 calc R . .
C65 C 0.0077(5) 0.6230(3) 0.2155(3) 0.027(2) Uani 1 1 d . . .
C66 C -0.1795(7) 1.2672(3) 0.2887(3) 0.041(2) Uani 1 1 d . . .
C68 C 0.2460(6) 1.0595(3) 0.1297(3) 0.033(2) Uani 1 1 d . . .
C69 C -0.2500(6) 1.0990(4) 0.3378(3) 0.043(3) Uani 1 1 d . . .
H69 H -0.2967 1.1008 0.3684 0.052 Uiso 1 1 calc R . .
C70 C 0.3076(6) 0.8724(3) 0.4311(3) 0.034(2) Uani 1 1 d . . .
H70 H 0.3275 0.8996 0.4487 0.040 Uiso 1 1 calc R . .
C71 C 0.7540(7) 0.7999(4) 0.7980(4) 0.047(3) Uani 1 1 d . . .
H71 H 0.7425 0.8307 0.8117 0.057 Uiso 1 1 calc R . .
C72 C -0.1393(6) 0.5619(3) 0.3695(3) 0.032(2) Uani 1 1 d . . .
H72 H -0.1778 0.5337 0.3642 0.038 Uiso 1 1 calc R . .
C73 C 0.3414(6) 0.8148(3) 0.2335(3) 0.024(2) Uani 1 1 d . . .
C74 C 0.5415(6) 0.6014(3) 0.5342(3) 0.027(2) Uani 1 1 d . . .
C75 C 0.1609(6) 0.6283(3) 0.1542(3) 0.030(2) Uani 1 1 d . . .
H75A H 0.1813 0.6024 0.1318 0.036 Uiso 1 1 calc R . .
H75B H 0.1157 0.6545 0.1363 0.036 Uiso 1 1 calc R . .
C76 C 0.4570(6) 0.6080(3) 0.4975(3) 0.024(2) Uani 1 1 d . . .
C78 C -0.3339(6) 1.2270(3) 0.2967(3) 0.036(2) Uani 1 1 d . . .
H78 H -0.3772 1.2239 0.3287 0.043 Uiso 1 1 calc R . .
C79 C 0.3829(6) 0.8626(3) 0.3840(3) 0.030(2) Uani 1 1 d . . .
H79 H 0.4395 0.8841 0.3804 0.036 Uiso 1 1 calc R . .
C80 C -0.2664(7) 1.3684(3) 0.0176(3) 0.042(3) Uani 1 1 d . . .
H80A H -0.3167 1.3520 0.0031 0.051 Uiso 1 1 calc R . .
H80B H -0.2739 1.4048 0.0049 0.051 Uiso 1 1 calc R . .
C81 C -0.0115(6) 0.8245(3) 0.5399(3) 0.037(2) Uani 1 1 d . . .
H81 H -0.0493 0.8405 0.5679 0.044 Uiso 1 1 calc R . .
N59 N -0.3698(5) 1.3396(3) 0.1479(3) 0.039(2) Uani 1 1 d . . .
C83 C 0.2243(6) 1.2092(3) 0.0412(3) 0.030(2) Uani 1 1 d . . .
C84 C 0.0563(6) 0.9449(3) 0.2238(3) 0.027(2) Uani 1 1 d . . .
H84 H 0.0832 0.9088 0.2257 0.033 Uiso 1 1 calc R . .
C85 C -0.3509(6) 1.2805(3) 0.2664(3) 0.039(2) Uani 1 1 d . . .
H85 H -0.4002 1.3025 0.2850 0.047 Uiso 1 1 calc R . .
C86 C 0.0260(6) 0.5076(3) 0.3559(3) 0.037(2) Uani 1 1 d . . .
H86A H -0.0143 0.4819 0.3474 0.044 Uiso 1 1 calc R . .
H86B H 0.0768 0.4903 0.3778 0.044 Uiso 1 1 calc R . .
C87 C 0.0260(6) 1.0231(3) 0.0598(3) 0.029(2) Uani 1 1 d . . .
C88 C 0.2521(6) 0.6770(3) 0.3523(3) 0.038(2) Uani 1 1 d . . .
H88A H 0.3210 0.6723 0.3374 0.046 Uiso 1 1 calc R . .
H88B H 0.2460 0.7076 0.3691 0.046 Uiso 1 1 calc R . .
C89 C -0.2892(6) 1.0620(3) 0.2674(3) 0.0289(19) Uiso 1 1 d . . .
C92 C -0.7365(6) 0.9242(3) -0.0698(3) 0.027(2) Uani 1 1 d . . .
H92 H -0.7600 0.9425 -0.0996 0.032 Uiso 1 1 calc R . .
C93 C 0.0841(6) 0.8520(3) 0.5201(3) 0.038(2) Uani 1 1 d . . .
H93 H 0.0958 0.8775 0.5419 0.045 Uiso 1 1 calc R . .
C95 C 0.0036(7) 1.3399(3) -0.0313(3) 0.039(2) Uani 1 1 d . . .
H95 H 0.0397 1.3578 -0.0614 0.046 Uiso 1 1 calc R . .
C96 C -0.4363(6) 1.3124(3) 0.1852(3) 0.032(2) Uani 1 1 d . . .
H96A H -0.4845 1.2977 0.1676 0.038 Uiso 1 1 calc R . .
H96B H -0.4740 1.3368 0.2054 0.038 Uiso 1 1 calc R . .
C97 C 0.4025(6) 0.5999(3) 0.4158(3) 0.029(2) Uani 1 1 d . . .
H97 H 0.4157 0.5904 0.3832 0.035 Uiso 1 1 calc R . .
C98 C -0.0181(6) 0.5535(3) 0.4311(3) 0.028(2) Uani 1 1 d . . .
C99 C -0.4026(6) 1.2217(3) 0.2191(3) 0.039(2) Uani 1 1 d . . .
C100 C 0.5442(6) 0.6726(3) 0.2402(3) 0.032(2) Uani 1 1 d . . .
H10C H 0.5785 0.6471 0.2644 0.039 Uiso 1 1 calc R . .
H10D H 0.5915 0.6801 0.2106 0.039 Uiso 1 1 calc R . .
C101 C -0.1083(6) 0.9677(3) 0.2001(3) 0.033(2) Uani 1 1 d . . .
C102 C -0.1885(7) 1.1849(3) 0.3475(3) 0.041(2) Uani 1 1 d . . .
H10A H -0.2363 1.1852 0.3774 0.049 Uiso 1 1 calc R . .
H10B H -0.1257 1.1958 0.3562 0.049 Uiso 1 1 calc R . .
C103 C -0.3105(7) 1.3802(3) 0.1575(3) 0.044(3) Uani 1 1 d . . .
H103 H -0.3537 1.4082 0.1711 0.053 Uiso 1 1 calc R . .
C104 C 0.0664(6) 0.6925(3) 0.3279(3) 0.038(2) Uani 1 1 d . . .
H10G H 0.0268 0.6989 0.2984 0.046 Uiso 1 1 calc R . .
H10H H 0.0472 0.6607 0.3480 0.046 Uiso 1 1 calc R . .
C105 C -0.1743(7) 0.8198(3) 0.4973(4) 0.047(3) Uani 1 1 d . . .
H10E H -0.2079 0.8268 0.5299 0.056 Uiso 1 1 calc R . .
H10F H -0.2074 0.8426 0.4706 0.056 Uiso 1 1 calc R . .
C106 C -0.1036(7) 0.8220(3) 0.3005(3) 0.039(2) Uani 1 1 d . . .
H106 H -0.1273 0.8252 0.3341 0.047 Uiso 1 1 calc R . .
C107 C 0.1795(6) 0.5309(3) 0.3038(3) 0.030(2) Uani 1 1 d . . .
C108 C -0.1895(6) 0.6478(3) 0.3405(3) 0.033(2) Uani 1 1 d . . .
C109 C -0.3510(6) 1.3291(3) 0.0988(3) 0.031(2) Uani 1 1 d . . .
C110 C 0.0101(6) 1.1695(3) -0.0354(3) 0.029(2) Uani 1 1 d . . .
C111 C 0.4193(6) 0.6071(3) 0.2511(3) 0.026(2) Uani 1 1 d . . .
C112 C -0.7215(6) 0.8492(3) -0.0135(3) 0.035(2) Uani 1 1 d . . .
H112 H -0.7368 0.8153 -0.0050 0.042 Uiso 1 1 calc R . .
C113 C -0.0785(7) 1.4161(3) 0.0765(3) 0.045(3) Uani 1 1 d . . .
H11A H -0.0247 1.4257 0.0945 0.054 Uiso 1 1 calc R . .
H11B H -0.1071 1.4470 0.0567 0.054 Uiso 1 1 calc R . .
C114 C -0.0322(6) 0.8119(3) 0.2020(3) 0.030(2) Uani 1 1 d . . .
H114 H -0.0072 0.8082 0.1687 0.036 Uiso 1 1 calc R . .
C115 C 0.2269(6) 0.9800(3) 0.1894(3) 0.029(2) Uani 1 1 d . . .
H11C H 0.2793 0.9934 0.2054 0.035 Uiso 1 1 calc R . .
H11D H 0.2503 0.9452 0.1835 0.035 Uiso 1 1 calc R . .
C116 C 0.5196(6) 0.7197(3) 0.3152(3) 0.032(2) Uani 1 1 d . . .
C117 C 0.1172(7) 1.0092(3) 0.2619(3) 0.038(2) Uani 1 1 d . . .
C118 C -0.2738(6) 0.6792(3) 0.4172(3) 0.037(2) Uani 1 1 d . . .
H11E H -0.3306 0.6623 0.4353 0.044 Uiso 1 1 calc R . .
H11F H -0.3001 0.7061 0.3917 0.044 Uiso 1 1 calc R . .
C119 C 0.1798(6) 0.6852(3) 0.3092(3) 0.035(2) Uani 1 1 d . . .
H11G H 0.1904 0.6559 0.2906 0.042 Uiso 1 1 calc R . .
H11H H 0.1968 0.7153 0.2856 0.042 Uiso 1 1 calc R . .
C120 C -0.0321(8) 0.7316(4) 0.5824(4) 0.060(3) Uani 1 1 d . . .
H12A H 0.0114 0.7059 0.6020 0.072 Uiso 1 1 calc R . .
H12B H -0.0828 0.7460 0.6063 0.072 Uiso 1 1 calc R . .
C121 C 0.0397(7) 0.7363(3) 0.3601(3) 0.040(2) Uani 1 1 d . . .
H12C H -0.0312 0.7364 0.3722 0.048 Uiso 1 1 calc R . .
H12D H 0.0786 0.7294 0.3899 0.048 Uiso 1 1 calc R . .
C123 C 0.6829(7) 0.7857(4) 0.7671(3) 0.046(3) Uani 1 1 d . . .
H123 H 0.6250 0.8072 0.7595 0.056 Uiso 1 1 calc R . .
C124 C -0.2606(6) 1.3981(3) 0.1046(3) 0.040(2) Uani 1 1 d . . .
H124 H -0.2876 1.4330 0.0915 0.048 Uiso 1 1 calc R . .
C125 C -0.1916(6) 1.0459(3) 0.3377(3) 0.039(2) Uani 1 1 d . . .
H125 H -0.2125 1.0226 0.3682 0.047 Uiso 1 1 calc R . .
C126 C -0.1351(7) 1.3766(3) 0.1618(3) 0.042(3) Uani 1 1 d . . .
C127 C 0.0317(6) 0.8001(3) 0.2415(3) 0.030(2) Uani 1 1 d . . .
H127 H 0.0994 0.7891 0.2348 0.037 Uiso 1 1 calc R . .
C128 C 0.1295(6) 0.7646(3) 0.5453(3) 0.035(2) Uani 1 1 d . . .
C129 C 0.1765(6) 0.9921(3) 0.0970(3) 0.029(2) Uani 1 1 d . . .
H129 H 0.2141 0.9597 0.0902 0.035 Uiso 1 1 calc R . .
C130 C 0.1224(6) 0.9115(3) 0.4371(3) 0.033(2) Uani 1 1 d . . .
H13C H 0.1454 0.9347 0.4579 0.040 Uiso 1 1 calc R . .
H13D H 0.0805 0.9319 0.4122 0.040 Uiso 1 1 calc R . .
C131 C -0.0259(7) 0.8627(3) 0.4546(4) 0.043(3) Uani 1 1 d . . .
C132 C -0.1350(6) 0.5920(3) 0.2745(3) 0.037(2) Uani 1 1 d . . .
H13E H -0.1746 0.6188 0.2540 0.044 Uiso 1 1 calc R . .
H13F H -0.1650 0.5600 0.2744 0.044 Uiso 1 1 calc R . .
C133 C 0.2538(6) 0.7037(3) 0.1644(3) 0.026(2) Uani 1 1 d . . .
C135 C -0.0496(7) 0.6595(4) 0.5375(4) 0.051(3) Uani 1 1 d . . .
C136 C 0.3886(6) 0.7620(3) 0.1637(3) 0.033(2) Uani 1 1 d . . .
H13G H 0.4520 0.7609 0.1426 0.040 Uiso 1 1 calc R . .
H13H H 0.3404 0.7863 0.1455 0.040 Uiso 1 1 calc R . .
C137 C 0.5111(6) 0.7879(3) 0.3718(3) 0.034(2) Uani 1 1 d . . .
H13I H 0.5391 0.7596 0.3953 0.041 Uiso 1 1 calc R . .
H13J H 0.5582 0.8143 0.3665 0.041 Uiso 1 1 calc R . .
C138 C 0.7023(7) 0.7390(3) 0.7487(4) 0.045(3) Uani 1 1 d . . .
C139 C -0.2347(8) 1.3510(4) 0.2433(4) 0.052(3) Uani 1 1 d . . .
H13A H -0.1730 1.3591 0.2560 0.063 Uiso 1 1 calc R . .
H13B H -0.2901 1.3728 0.2573 0.063 Uiso 1 1 calc R . .
C140 C 0.0507(7) 1.3496(3) 0.0497(3) 0.038(2) Uani 1 1 d . . .
C141 C -0.7814(8) 0.8287(5) -0.1247(5) 0.093(4) Uani 1 1 d . . .
H14A H -0.7309 0.8025 -0.1111 0.111 Uiso 1 1 calc R . .
H14B H -0.7475 0.8532 -0.1496 0.111 Uiso 1 1 calc R . .
C143 C -0.1536(6) 1.3038(3) -0.0233(3) 0.033(2) Uani 1 1 d . . .
N68 N 0.4160(5) 0.8086(2) 0.3946(2) 0.0335(19) Uani 1 1 d . . .
C152 C -0.0783(7) 1.1069(4) 0.3376(3) 0.047(3) Uani 1 1 d . . .
C158 C 0.9879(9) 0.8151(6) 0.7965(4) 0.105(5) Uani 1 1 d . . .
H15A H 0.9503 0.8419 0.7751 0.126 Uiso 1 1 calc R . .
H15B H 1.0219 0.7911 0.7747 0.126 Uiso 1 1 calc R . .
C163 C -0.8617(8) 0.8032(6) -0.1510(5) 0.107(5) Uani 1 1 d . . .
H16A H -0.8261 0.7814 -0.1745 0.128 Uiso 1 1 calc R . .
H16B H -0.8995 0.7814 -0.1249 0.128 Uiso 1 1 calc R . .
C168 C 0.7856(9) 0.7085(4) 0.7620(5) 0.097(4) Uani 1 1 d . . .
H168 H 0.7969 0.6761 0.7515 0.116 Uiso 1 1 calc R . .
O1 O -0.3191(3) 0.93141(19) 0.08795(18) 0.0244(13) Uani 1 1 d . . .
O11 O 0.4858(4) 0.6187(2) 0.68862(19) 0.0312(14) Uani 1 1 d . . .
O2 O -0.5112(4) 0.88110(19) 0.17671(18) 0.0287(12) Uiso 1 1 d . . .
O5 O -0.3949(4) 0.8245(2) 0.09321(18) 0.0289(14) Uani 1 1 d . . .
H5A H -0.3718 0.7950 0.1081 0.043 Uiso 1 1 d R . .
H5B H -0.4097 0.8215 0.0629 0.043 Uiso 1 1 d R . .
O6 O -0.3727(4) 0.9554(2) 0.19333(19) 0.0319(14) Uani 1 1 d . . .
H6A H -0.4259 0.9721 0.2050 0.048 Uiso 1 1 d R . .
H6B H -0.3308 0.9765 0.1792 0.048 Uiso 1 1 d R . .
O7 O -0.5130(4) 0.9896(2) 0.1230(2) 0.0386(16) Uani 1 1 d . . .
H7A H -0.4810 1.0113 0.1347 0.058 Uiso 1 1 d R . .
H7B H -0.5705 0.9873 0.1400 0.058 Uiso 1 1 d R . .
O10 O 0.7206(4) 0.6224(2) 0.6137(2) 0.0357(15) Uani 1 1 d . . .
O15 O 0.5897(4) 0.53154(19) 0.6430(2) 0.0342(15) Uani 1 1 d . . .
H15C H 0.5302 0.5236 0.6534 0.051 Uiso 1 1 d R . .
H15D H 0.6323 0.5129 0.6614 0.051 Uiso 1 1 d R . .
O16 O 0.6829(5) 0.5749(2) 0.7215(2) 0.0414(16) Uani 1 1 d . . .
H16C H 0.6528 0.5588 0.7481 0.062 Uiso 1 1 d R . .
H16D H 0.7468 0.5720 0.7246 0.062 Uiso 1 1 d R . .
O14 O 0.5312(4) 0.7082(2) 0.6142(2) 0.0415(16) Uani 1 1 d . . .
H14C H 0.5555 0.7157 0.5831 0.062 Uiso 1 1 d R . .
H14D H 0.5468 0.7306 0.6320 0.062 Uiso 1 1 d R . .
C171 C -0.9316(9) 0.8394(6) -0.1783(5) 0.099(5) Uani 1 1 d . . .
H17A H -0.8937 0.8607 -0.2048 0.119 Uiso 1 1 calc R . .
H17B H -0.9660 0.8617 -0.1549 0.119 Uiso 1 1 calc R . .
O92 O 0.0308(5) 0.6345(3) 0.5500(3) 0.084(3) Uani 1 1 d . . .
Br2 Br -0.4083(3) 1.5319(2) 0.18496(18) 0.358(3) Uani 1 1 d . . .
Br1 Br -0.4859(4) 1.1490(2) 0.4217(2) 0.318(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.772(5) . ?
U1 O1 1.770(5) . ?
U1 O4 2.346(5) . ?
U1 O3 2.375(5) . ?
U1 O6 2.380(5) . ?
U1 O7 2.454(5) . ?
U1 O5 2.481(5) . ?
U2 O10 1.775(5) . ?
U2 O11 1.779(5) . ?
U2 O13 2.363(5) . ?
U2 O12 2.372(7) . ?
U2 O16 2.382(5) . ?
U2 O15 2.419(5) . ?
U2 O14 2.490(5) . ?
O3 C30 1.279(9) . ?
O4 C9 1.270(9) . ?
O12 C22 1.245(11) . ?
O13 C74 1.271(9) . ?
O8 C30 1.215(9) . ?
O27 C65 1.241(9) . ?
O28 C89 1.225(10) . ?
O29 C68 1.224(10) . ?
O31 C107 1.242(9) . ?
O32 C101 1.235(10) . ?
O34 C111 1.215(9) . ?
O35 C83 1.215(10) . ?
O18 C74 1.225(9) . ?
O38 C108 1.243(9) . ?
O40 C73 1.215(9) . ?
N64 C11 1.355(11) . ?
N64 C47 1.435(10) . ?
N64 C118 1.461(11) . ?
O43 C116 1.223(9) . ?
O45 C143 1.204(10) . ?
O46 C133 1.232(9) . ?
O47 C66 1.186(11) . ?
O48 C152 1.265(11) . ?
O49 C98 1.190(9) . ?
O51 C131 1.228(11) . ?
O52 C109 1.240(10) . ?
O53 C54 1.238(9) . ?
O55 C110 1.240(10) . ?
O57 C140 1.208(11) . ?
O58 C117 1.236(11) . ?
O59 C87 1.224(9) . ?
O61 C11 1.248(10) . ?
O62 C63 1.242(9) . ?
N69 C116 1.350(11) . ?
N69 C169 1.459(10) . ?
N69 C137 1.483(11) . ?
O17 C22 1.226(10) . ?
O68 C99 1.214(10) . ?
N70 C116 1.385(10) . ?
N70 C100 1.433(10) . ?
N70 C31 1.446(10) . ?
N54 C87 1.349(10) . ?
N54 C20 1.434(9) . ?
N54 C37 1.461(10) . ?
O9 C9 1.241(9) . ?
N2 C111 1.371(10) . ?
N2 C56 1.438(10) . ?
N2 C100 1.478(10) . ?
N3 C107 1.365(10) . ?
N3 C53 1.449(10) . ?
N3 C86 1.466(10) . ?
N4 C131 1.374(12) . ?
N4 C130 1.413(10) . ?
N4 C93 1.459(10) . ?
O76 C126 1.245(11) . ?
N6 C99 1.360(11) . ?
N6 C85 1.430(11) . ?
N6 C96 1.447(10) . ?
O75 C128 1.231(10) . ?
N10 C110 1.365(10) . ?
N10 C59 1.430(10) . ?
N10 C20 1.448(9) . ?
N12 C68 1.376(10) . ?
N12 C29 1.450(10) . ?
N12 C37 1.457(10) . ?
N13 C133 1.392(10) . ?
N13 C75 1.445(10) . ?
N13 C62 1.463(10) . ?
N14 C83 1.390(10) . ?
N14 C42 1.428(10) . ?
N14 C58 1.446(10) . ?
N15 C110 1.373(10) . ?
N15 C27 1.455(9) . ?
N15 C42 1.481(10) . ?
N16 C11 1.382(11) . ?
N16 C105 1.442(11) . ?
N16 C57 1.471(10) . ?
N17 C65 1.403(10) . ?
N17 C75 1.449(10) . ?
N17 C14 1.455(10) . ?
N18 C54 1.359(10) . ?
N18 C79 1.441(10) . ?
N18 C41 1.453(10) . ?
N19 C106 1.347(11) . ?
N19 C127 1.356(10) . ?
N19 C46 1.482(10) . ?
N21 C107 1.371(10) . ?
N21 C50 1.455(10) . ?
N21 C14 1.459(10) . ?
N22 C63 1.372(10) . ?
N22 C70 1.418(10) . ?
N22 C36 1.466(10) . ?
N23 C101 1.371(10) . ?
N23 C51 1.427(10) . ?
N23 C16 1.450(10) . ?
N24 C143 1.394(10) . ?
N24 C27 1.416(10) . ?
N24 C95 1.466(11) . ?
N25 C98 1.388(10) . ?
N25 C64 1.449(11) . ?
N25 C52 1.473(10) . ?
N26 C44 1.320(10) . ?
N26 C97 1.366(10) . ?
N26 C39 1.505(10) . ?
N27 C89 1.353(10) . ?
N27 C51 1.441(11) . ?
N27 C125 1.458(11) . ?
N1 C71 1.302(11) . ?
N1 C32 1.322(14) . ?
N1 C48 1.500(12) . ?
N29 C128 1.376(11) . ?
N29 C36 1.440(11) . ?
N29 C93 1.476(10) . ?
C170 C26 1.354(10) . ?
C170 C6 1.386(11) . ?
C170 C9 1.509(11) . ?
N31 C111 1.372(10) . ?
N31 C50 1.432(10) . ?
N31 C62 1.463(10) . ?
N32 C68 1.381(10) . ?
N32 C129 1.452(11) . ?
N32 C115 1.455(10) . ?
N33 C108 1.347(10) . ?
N33 C118 1.457(10) . ?
N33 C52 1.470(10) . ?
N34 C117 1.361(11) . ?
N34 C84 1.451(10) . ?
N34 C115 1.460(10) . ?
N35 C66 1.421(11) . ?
N35 C102 1.448(11) . ?
N35 C78 1.453(11) . ?
N36 C101 1.362(10) . ?
N36 C40 1.449(10) . ?
N36 C84 1.466(10) . ?
N37 C73 1.357(9) . ?
N37 C136 1.438(10) . ?
N37 C31 1.466(10) . ?
N38 C65 1.329(9) . ?
N38 C53 1.437(10) . ?
N38 C132 1.472(10) . ?
N40 C73 1.359(10) . ?
N40 C169 1.444(10) . ?
N40 C41 1.477(10) . ?
N41 C98 1.390(11) . ?
N41 C86 1.442(11) . ?
N41 C72 1.444(10) . ?
C169 C31 1.555(12) . ?
N43 C152 1.342(11) . ?
N43 C69 1.446(12) . ?
N43 C102 1.455(11) . ?
N44 C83 1.383(11) . ?
N44 C59 1.455(10) . ?
N44 C29 1.468(10) . ?
N46 C89 1.354(11) . ?
N46 C35 1.458(10) . ?
N46 C69 1.490(11) . ?
N5 C92 1.305(10) . ?
N5 C112 1.336(10) . ?
N5 C61 1.507(12) . ?
N48 C54 1.382(10) . ?
N48 C70 1.444(10) . ?
N48 C130 1.479(10) . ?
N49 C108 1.368(10) . ?
N49 C132 1.426(11) . ?
N49 C72 1.480(10) . ?
N50 C126 1.405(12) . ?
N50 C103 1.434(11) . ?
N50 C139 1.447(12) . ?
N51 C140 1.355(11) . ?
N51 C113 1.445(11) . ?
N51 C60 1.459(12) . ?
N52 C140 1.379(11) . ?
N52 C58 1.457(10) . ?
N52 C95 1.462(11) . ?
N53 C66 1.387(11) . ?
N53 C139 1.406(12) . ?
N53 C85 1.469(11) . ?
N60 C109 1.345(11) . ?
N60 C124 1.431(12) . ?
N60 C80 1.482(11) . ?
N65 C135 1.341(12) . ?
N65 C57 1.437(11) . ?
N65 C120 1.443(13) . ?
N63 C135 1.362(12) . ?
N63 C47 1.449(10) . ?
N63 C64 1.465(11) . ?
C6 C112 1.331(12) . ?
C7 C28 1.363(11) . ?
C7 C106 1.411(12) . ?
N71 C133 1.367(10) . ?
N71 C136 1.457(10) . ?
N71 C56 1.458(9) . ?
N55 C87 1.383(10) . ?
N55 C129 1.423(10) . ?
N55 C40 1.456(10) . ?
N58 C99 1.413(11) . ?
N58 C78 1.431(11) . ?
N58 C35 1.471(11) . ?
C14 C53 1.549(11) . ?
N66 C128 1.350(11) . ?
N66 C81 1.446(11) . ?
N66 C120 1.469(12) . ?
C16 N56 1.421(11) . ?
C16 C84 1.556(11) . ?
N56 C117 1.391(11) . ?
N56 C23 1.484(10) . ?
C22 C138 1.526(13) . ?
C23 N57 1.432(10) . ?
C24 C97 1.377(11) . ?
C24 C76 1.389(11) . ?
N62 C143 1.374(11) . ?
N62 C80 1.453(11) . ?
N62 C60 1.455(11) . ?
C26 C92 1.397(12) . ?
C28 C114 1.417(11) . ?
C28 C30 1.507(11) . ?
C32 C168 1.378(17) . ?
N67 C131 1.393(11) . ?
N67 C81 1.449(11) . ?
N67 C105 1.454(12) . ?
C37 C129 1.575(10) . ?
N61 C126 1.346(11) . ?
N61 C124 1.438(11) . ?
N61 C113 1.441(11) . ?
C39 C88 1.500(11) . ?
C42 C59 1.557(11) . ?
C44 C45 1.396(11) . ?
C45 C76 1.371(10) . ?
C46 C121 1.516(12) . ?
C47 C57 1.560(12) . ?
C48 C158 1.477(16) . ?
N57 C152 1.398(12) . ?
N57 C125 1.419(11) . ?
C52 C72 1.535(12) . ?
C56 C62 1.534(12) . ?
C60 C95 1.566(12) . ?
C61 C141 1.464(15) . ?
C63 N68 1.349(10) . ?
C69 C125 1.534(12) . ?
C70 C79 1.564(11) . ?
C71 C123 1.419(13) . ?
C74 C76 1.537(11) . ?
C78 C85 1.527(12) . ?
C79 N68 1.444(10) . ?
C81 C93 1.543(12) . ?
N59 C109 1.365(11) . ?
N59 C96 1.430(10) . ?
N59 C103 1.459(12) . ?
C88 C119 1.539(12) . ?
C103 C124 1.528(12) . ?
C104 C121 1.531(12) . ?
C104 C119 1.549(11) . ?
C114 C127 1.391(11) . ?
C123 C138 1.383(13) . ?
C135 O92 1.247(11) . ?
C137 N68 1.446(10) . ?
C138 C168 1.349(14) . ?
C141 C163 1.584(17) . ?
C158 C171 1.550(18) 1_756 ?
C163 C171 1.433(18) . ?
C171 C158 1.550(18) 1_354 ?

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
O2 U1 O1 178.2(2) . . ?
O2 U1 O4 91.7(2) . . ?
O1 U1 O4 89.2(2) . . ?
O2 U1 O3 88.9(2) . . ?
O1 U1 O3 91.2(2) . . ?
O4 U1 O3 145.00(18) . . ?
O2 U1 O6 88.5(2) . . ?
O1 U1 O6 89.8(2) . . ?
O4 U1 O6 140.20(17) . . ?
O3 U1 O6 74.80(18) . . ?
O2 U1 O7 89.3(2) . . ?
O1 U1 O7 89.5(2) . . ?
O4 U1 O7 70.66(18) . . ?
O3 U1 O7 144.34(19) . . ?
O6 U1 O7 69.55(18) . . ?
O2 U1 O5 90.7(2) . . ?
O1 U1 O5 91.0(2) . . ?
O4 U1 O5 69.43(17) . . ?
O3 U1 O5 75.57(17) . . ?
O6 U1 O5 150.37(17) . . ?
O7 U1 O5 140.06(17) . . ?
O10 U2 O11 177.9(2) . . ?
O10 U2 O13 91.2(2) . . ?
O11 U2 O13 90.8(2) . . ?
O10 U2 O12 89.7(3) . . ?
O11 U2 O12 89.3(3) . . ?
O13 U2 O12 139.4(2) . . ?
O10 U2 O16 90.0(2) . . ?
O11 U2 O16 87.9(2) . . ?
O13 U2 O16 148.88(18) . . ?
O12 U2 O16 71.7(2) . . ?
O10 U2 O15 93.1(2) . . ?
O11 U2 O15 86.8(2) . . ?
O13 U2 O15 73.38(17) . . ?
O12 U2 O15 147.1(2) . . ?
O16 U2 O15 75.50(18) . . ?
O10 U2 O14 96.6(2) . . ?
O11 U2 O14 84.9(2) . . ?
O13 U2 O14 67.88(18) . . ?
O12 U2 O14 71.7(2) . . ?
O16 U2 O14 142.73(19) . . ?
O15 U2 O14 140.18(18) . . ?
C30 O3 U1 128.7(5) . . ?
C9 O4 U1 143.3(5) . . ?
C22 O12 U2 144.8(6) . . ?
C74 O13 U2 133.9(5) . . ?
C11 N64 C47 112.8(7) . . ?
C11 N64 C118 120.2(7) . . ?
C47 N64 C118 123.9(7) . . ?
C116 N69 C169 115.8(7) . . ?
C116 N69 C137 123.1(6) . . ?
C169 N69 C137 120.4(7) . . ?
C116 N70 C100 122.9(6) . . ?
C116 N70 C31 112.5(6) . . ?
C100 N70 C31 124.2(6) . . ?
C87 N54 C20 122.1(6) . . ?
C87 N54 C37 112.6(6) . . ?
C20 N54 C37 122.1(6) . . ?
C111 N2 C56 113.9(6) . . ?
C111 N2 C100 121.7(6) . . ?
C56 N2 C100 123.4(6) . . ?
C107 N3 C53 110.8(6) . . ?
C107 N3 C86 119.1(6) . . ?
C53 N3 C86 125.0(6) . . ?
C131 N4 C130 122.4(7) . . ?
C131 N4 C93 111.7(7) . . ?
C130 N4 C93 125.8(7) . . ?
C99 N6 C85 112.7(7) . . ?
C99 N6 C96 121.3(7) . . ?
C85 N6 C96 122.6(7) . . ?
C110 N10 C59 111.3(6) . . ?
C110 N10 C20 120.0(6) . . ?
C59 N10 C20 120.9(6) . . ?
C68 N12 C29 120.9(7) . . ?
C68 N12 C37 113.2(6) . . ?
C29 N12 C37 122.9(6) . . ?
C133 N13 C75 124.3(6) . . ?
C133 N13 C62 111.5(6) . . ?
C75 N13 C62 123.9(7) . . ?
C83 N14 C42 113.6(6) . . ?
C83 N14 C58 122.5(7) . . ?
C42 N14 C58 121.8(6) . . ?
C110 N15 C27 121.9(6) . . ?
C110 N15 C42 111.2(6) . . ?
C27 N15 C42 122.9(6) . . ?
C11 N16 C105 122.8(7) . . ?
C11 N16 C57 111.6(7) . . ?
C105 N16 C57 124.9(7) . . ?
C65 N17 C75 121.9(6) . . ?
C65 N17 C14 111.1(6) . . ?
C75 N17 C14 122.0(6) . . ?
C54 N18 C79 113.9(6) . . ?
C54 N18 C41 123.2(7) . . ?
C79 N18 C41 122.2(7) . . ?
C106 N19 C127 121.5(7) . . ?
C106 N19 C46 118.4(6) . . ?
C127 N19 C46 120.0(6) . . ?
C107 N21 C50 124.8(7) . . ?
C107 N21 C14 112.2(6) . . ?
C50 N21 C14 123.0(6) . . ?
C63 N22 C70 112.4(6) . . ?
C63 N22 C36 124.1(6) . . ?
C70 N22 C36 121.9(7) . . ?
C101 N23 C51 123.7(7) . . ?
C101 N23 C16 112.8(6) . . ?
C51 N23 C16 122.4(7) . . ?
C143 N24 C27 123.0(7) . . ?
C143 N24 C95 111.8(7) . . ?
C27 N24 C95 125.1(6) . . ?
C98 N25 C64 120.9(6) . . ?
C98 N25 C52 112.9(7) . . ?
C64 N25 C52 123.0(6) . . ?
C44 N26 C97 121.3(6) . . ?
C44 N26 C39 121.5(6) . . ?
C97 N26 C39 117.1(6) . . ?
C89 N27 C51 122.8(7) . . ?
C89 N27 C125 112.3(6) . . ?
C51 N27 C125 121.7(6) . . ?
C71 N1 C32 123.4(9) . . ?
C71 N1 C48 119.2(8) . . ?
C32 N1 C48 117.3(8) . . ?
C128 N29 C36 123.3(7) . . ?
C128 N29 C93 110.4(7) . . ?
C36 N29 C93 123.3(7) . . ?
C26 C170 C6 118.5(7) . . ?
C26 C170 C9 121.8(7) . . ?
C6 C170 C9 119.4(6) . . ?
C111 N31 C50 121.0(6) . . ?
C111 N31 C62 112.3(6) . . ?
C50 N31 C62 123.9(7) . . ?
C68 N32 C129 114.9(6) . . ?
C68 N32 C115 120.4(7) . . ?
C129 N32 C115 123.9(6) . . ?
C108 N33 C118 121.1(6) . . ?
C108 N33 C52 112.3(7) . . ?
C118 N33 C52 122.5(6) . . ?
C117 N34 C84 112.8(7) . . ?
C117 N34 C115 122.4(7) . . ?
C84 N34 C115 124.8(6) . . ?
C66 N35 C102 120.6(7) . . ?
C66 N35 C78 112.5(7) . . ?
C102 N35 C78 121.8(7) . . ?
C101 N36 C40 120.6(7) . . ?
C101 N36 C84 111.3(6) . . ?
C40 N36 C84 124.7(6) . . ?
C73 N37 C136 124.6(6) . . ?
C73 N37 C31 111.4(6) . . ?
C136 N37 C31 122.8(6) . . ?
C65 N38 C53 113.2(6) . . ?
C65 N38 C132 124.3(6) . . ?
C53 N38 C132 122.4(6) . . ?
C73 N40 C169 112.4(6) . . ?
C73 N40 C41 121.2(6) . . ?
C169 N40 C41 119.5(7) . . ?
C98 N41 C86 121.9(6) . . ?
C98 N41 C72 113.8(6) . . ?
C86 N41 C72 122.6(7) . . ?
N40 C169 N69 113.6(6) . . ?
N40 C169 C31 103.2(6) . . ?
N69 C169 C31 100.6(6) . . ?
C152 N43 C69 112.6(7) . . ?
C152 N43 C102 121.4(8) . . ?
C69 N43 C102 122.6(7) . . ?
C83 N44 C59 113.7(6) . . ?
C83 N44 C29 120.7(7) . . ?
C59 N44 C29 122.0(6) . . ?
C89 N46 C35 122.0(7) . . ?
C89 N46 C69 111.2(7) . . ?
C35 N46 C69 122.2(7) . . ?
C92 N5 C112 121.5(7) . . ?
C92 N5 C61 119.1(7) . . ?
C112 N5 C61 119.4(7) . . ?
C54 N48 C70 111.3(6) . . ?
C54 N48 C130 121.2(6) . . ?
C70 N48 C130 123.8(7) . . ?
C108 N49 C132 123.6(6) . . ?
C108 N49 C72 110.4(6) . . ?
C132 N49 C72 120.9(6) . . ?
C126 N50 C103 111.3(7) . . ?
C126 N50 C139 120.3(8) . . ?
C103 N50 C139 125.3(8) . . ?
C140 N51 C113 123.4(8) . . ?
C140 N51 C60 113.9(7) . . ?
C113 N51 C60 122.6(7) . . ?
C140 N52 C58 119.1(7) . . ?
C140 N52 C95 111.4(7) . . ?
C58 N52 C95 122.9(7) . . ?
C66 N53 C139 121.8(8) . . ?
C66 N53 C85 113.7(7) . . ?
C139 N53 C85 122.1(7) . . ?
C109 N60 C124 112.9(7) . . ?
C109 N60 C80 122.3(7) . . ?
C124 N60 C80 122.4(7) . . ?
C135 N65 C57 113.1(8) . . ?
C135 N65 C120 121.4(8) . . ?
C57 N65 C120 123.7(8) . . ?
C135 N63 C47 112.0(7) . . ?
C135 N63 C64 123.2(7) . . ?
C47 N63 C64 121.9(7) . . ?
C112 C6 C170 118.8(7) . . ?
C28 C7 C106 119.3(8) . . ?
O9 C9 O4 126.2(8) . . ?
O9 C9 C170 117.8(7) . . ?
O4 C9 C170 115.9(7) . . ?
C133 N71 C136 122.7(6) . . ?
C133 N71 C56 113.4(6) . . ?
C136 N71 C56 121.9(6) . . ?
O61 C11 N64 124.9(8) . . ?
O61 C11 N16 126.2(8) . . ?
N64 C11 N16 108.8(7) . . ?
C87 N55 C129 113.0(6) . . ?
C87 N55 C40 122.1(6) . . ?
C129 N55 C40 123.9(6) . . ?
C99 N58 C78 111.9(7) . . ?
C99 N58 C35 119.2(7) . . ?
C78 N58 C35 121.7(6) . . ?
N17 C14 N21 114.1(7) . . ?
N17 C14 C53 102.2(6) . . ?
N21 C14 C53 102.1(6) . . ?
C128 N66 C81 113.1(7) . . ?
C128 N66 C120 122.4(7) . . ?
C81 N66 C120 124.4(7) . . ?
N56 C16 N23 116.2(6) . . ?
N56 C16 C84 103.7(6) . . ?
N23 C16 C84 102.2(6) . . ?
N54 C20 N10 112.9(6) . . ?
C117 N56 C16 112.0(6) . . ?
C117 N56 C23 119.4(7) . . ?
C16 N56 C23 122.7(6) . . ?
O17 C22 O12 125.8(8) . . ?
O17 C22 C138 119.6(8) . . ?
O12 C22 C138 114.5(7) . . ?
N57 C23 N56 113.4(6) . . ?
C97 C24 C76 119.7(7) . . ?
C143 N62 C80 121.1(8) . . ?
C143 N62 C60 114.5(7) . . ?
C80 N62 C60 122.2(7) . . ?
C170 C26 C92 120.5(7) . . ?
N24 C27 N15 113.3(6) . . ?
C7 C28 C114 118.8(7) . . ?
C7 C28 C30 123.9(7) . . ?
C114 C28 C30 117.3(7) . . ?
N12 C29 N44 112.7(6) . . ?
O8 C30 O3 127.5(7) . . ?
O8 C30 C28 118.3(7) . . ?
O3 C30 C28 114.2(7) . . ?
N70 C31 N37 115.7(6) . . ?
N70 C31 C169 104.6(6) . . ?
N37 C31 C169 103.2(6) . . ?
N1 C32 C168 118.7(10) . . ?
C131 N67 C81 112.1(7) . . ?
C131 N67 C105 121.1(7) . . ?
C81 N67 C105 123.6(7) . . ?
N46 C35 N58 111.0(6) . . ?
N29 C36 N22 113.2(7) . . ?
N12 C37 N54 114.2(6) . . ?
N12 C37 C129 103.7(6) . . ?
N54 C37 C129 102.6(6) . . ?
C126 N61 C124 113.9(7) . . ?
C126 N61 C113 121.8(8) . . ?
C124 N61 C113 124.2(7) . . ?
C88 C39 N26 111.1(6) . . ?
N36 C40 N55 113.7(6) . . ?
N18 C41 N40 111.7(6) . . ?
N14 C42 N15 114.7(6) . . ?
N14 C42 C59 103.9(6) . . ?
N15 C42 C59 101.6(6) . . ?
N26 C44 C45 121.6(7) . . ?
C76 C45 C44 117.9(7) . . ?
N19 C46 C121 111.6(7) . . ?
N64 C47 N63 115.1(6) . . ?
N64 C47 C57 104.3(6) . . ?
N63 C47 C57 102.7(6) . . ?
C158 C48 N1 109.9(8) . . ?
C152 N57 C125 110.5(7) . . ?
C152 N57 C23 123.7(7) . . ?
C125 N57 C23 125.7(7) . . ?
N31 C50 N21 113.9(6) . . ?
N23 C51 N27 114.7(7) . . ?
N33 C52 N25 112.4(7) . . ?
N33 C52 C72 102.8(6) . . ?
N25 C52 C72 103.2(6) . . ?
N38 C53 N3 114.6(7) . . ?
N38 C53 C14 104.1(6) . . ?
N3 C53 C14 105.0(6) . . ?
O53 C54 N18 125.9(7) . . ?
O53 C54 N48 125.8(7) . . ?
N18 C54 N48 108.3(6) . . ?
N2 C56 N71 112.4(6) . . ?
N2 C56 C62 103.1(6) . . ?
N71 C56 C62 103.0(6) . . ?
N65 C57 N16 113.7(7) . . ?
N65 C57 C47 102.9(7) . . ?
N16 C57 C47 102.2(6) . . ?
N14 C58 N52 112.3(7) . . ?
N10 C59 N44 114.8(6) . . ?
N10 C59 C42 105.1(6) . . ?
N44 C59 C42 102.4(6) . . ?
N62 C60 N51 114.7(7) . . ?
N62 C60 C95 101.6(7) . . ?
N51 C60 C95 101.6(7) . . ?
C141 C61 N5 112.1(8) . . ?
N31 C62 N13 112.7(6) . . ?
N31 C62 C56 103.6(6) . . ?
N13 C62 C56 104.3(6) . . ?
O62 C63 N68 125.5(7) . . ?
O62 C63 N22 124.9(7) . . ?
N68 C63 N22 109.5(7) . . ?
N25 C64 N63 112.0(6) . . ?
O27 C65 N38 129.0(7) . . ?
O27 C65 N17 122.6(7) . . ?
N38 C65 N17 108.4(6) . . ?
O47 C66 N53 129.2(8) . . ?
O47 C66 N35 125.5(8) . . ?
N53 C66 N35 105.2(7) . . ?
O29 C68 N12 126.1(7) . . ?
O29 C68 N32 127.2(7) . . ?
N12 C68 N32 106.6(7) . . ?
N43 C69 N46 113.7(7) . . ?
N43 C69 C125 102.7(7) . . ?
N46 C69 C125 102.9(7) . . ?
N22 C70 N48 113.5(7) . . ?
N22 C70 C79 103.0(6) . . ?
N48 C70 C79 104.4(6) . . ?
N1 C71 C123 119.6(9) . . ?
N41 C72 N49 113.4(6) . . ?
N41 C72 C52 103.9(7) . . ?
N49 C72 C52 104.0(6) . . ?
O40 C73 N37 124.8(7) . . ?
O40 C73 N40 125.4(7) . . ?
N37 C73 N40 109.7(6) . . ?
O18 C74 O13 126.2(7) . . ?
O18 C74 C76 119.1(7) . . ?
O13 C74 C76 114.7(6) . . ?
N13 C75 N17 112.8(6) . . ?
C45 C76 C24 120.3(7) . . ?
C45 C76 C74 120.2(7) . . ?
C24 C76 C74 119.6(7) . . ?
N58 C78 N35 114.8(7) . . ?
N58 C78 C85 103.3(7) . . ?
N35 C78 C85 104.7(7) . . ?
N18 C79 N68 114.8(7) . . ?
N18 C79 C70 101.9(6) . . ?
N68 C79 C70 103.5(6) . . ?
N62 C80 N60 112.9(7) . . ?
N66 C81 N67 115.5(7) . . ?
N66 C81 C93 103.0(6) . . ?
N67 C81 C93 103.3(7) . . ?
C109 N59 C96 123.7(7) . . ?
C109 N59 C103 111.4(7) . . ?
C96 N59 C103 124.9(7) . . ?
O35 C83 N44 127.7(7) . . ?
O35 C83 N14 126.4(7) . . ?
N44 C83 N14 105.9(7) . . ?
N34 C84 N36 114.5(6) . . ?
N34 C84 C16 102.5(6) . . ?
N36 C84 C16 103.4(6) . . ?
N6 C85 N53 115.2(7) . . ?
N6 C85 C78 104.7(7) . . ?
N53 C85 C78 103.1(6) . . ?
N41 C86 N3 112.1(6) . . ?
O59 C87 N54 126.9(7) . . ?
O59 C87 N55 124.5(7) . . ?
N54 C87 N55 108.5(6) . . ?
C39 C88 C119 113.4(7) . . ?
O28 C89 N27 124.3(7) . . ?
O28 C89 N46 126.1(7) . . ?
N27 C89 N46 109.5(7) . . ?
N5 C92 C26 118.5(7) . . ?
N4 C93 N29 114.4(6) . . ?
N4 C93 C81 104.1(7) . . ?
N29 C93 C81 103.6(7) . . ?
N52 C95 N24 113.8(6) . . ?
N52 C95 C60 103.5(6) . . ?
N24 C95 C60 103.7(7) . . ?
N59 C96 N6 115.3(6) . . ?
N26 C97 C24 119.1(7) . . ?
O49 C98 N25 127.6(8) . . ?
O49 C98 N41 126.3(7) . . ?
N25 C98 N41 106.0(6) . . ?
O68 C99 N6 128.3(8) . . ?
O68 C99 N58 125.3(8) . . ?
N6 C99 N58 106.4(7) . . ?
N70 C100 N2 115.0(6) . . ?
O32 C101 N36 124.7(7) . . ?
O32 C101 N23 126.4(7) . . ?
N36 C101 N23 108.7(7) . . ?
N35 C102 N43 114.0(7) . . ?
N50 C103 N59 115.1(7) . . ?
N50 C103 C124 104.2(7) . . ?
N59 C103 C124 102.9(7) . . ?
C121 C104 C119 114.2(7) . . ?
N16 C105 N67 112.1(7) . . ?
N19 C106 C7 120.8(7) . . ?
O31 C107 N3 125.7(7) . . ?
O31 C107 N21 124.8(7) . . ?
N3 C107 N21 109.4(7) . . ?
O38 C108 N33 124.9(8) . . ?
O38 C108 N49 125.5(8) . . ?
N33 C108 N49 109.6(7) . . ?
O52 C109 N60 125.6(8) . . ?
O52 C109 N59 125.8(7) . . ?
N60 C109 N59 108.6(7) . . ?
O55 C110 N10 125.8(7) . . ?
O55 C110 N15 125.0(7) . . ?
N10 C110 N15 109.1(7) . . ?
O34 C111 N31 125.8(7) . . ?
O34 C111 N2 127.2(7) . . ?
N31 C111 N2 107.0(6) . . ?
C6 C112 N5 122.0(8) . . ?
N61 C113 N51 115.7(7) . . ?
C127 C114 C28 120.5(7) . . ?
N32 C115 N34 113.2(6) . . ?
O43 C116 N69 126.5(8) . . ?
O43 C116 N70 127.1(7) . . ?
N69 C116 N70 106.4(6) . . ?
O58 C117 N34 126.4(8) . . ?
O58 C117 N56 126.0(8) . . ?
N34 C117 N56 107.5(7) . . ?
N33 C118 N64 112.1(6) . . ?
C88 C119 C104 114.3(7) . . ?
N65 C120 N66 114.2(7) . . ?
C46 C121 C104 115.5(7) . . ?
C138 C123 C71 118.0(8) . . ?
N60 C124 N61 116.0(7) . . ?
N60 C124 C103 103.6(7) . . ?
N61 C124 C103 102.9(7) . . ?
N57 C125 N27 115.5(7) . . ?
N57 C125 C69 105.2(7) . . ?
N27 C125 C69 103.7(7) . . ?
O76 C126 N61 127.7(8) . . ?
O76 C126 N50 125.3(8) . . ?
N61 C126 N50 106.9(8) . . ?
N19 C127 C114 119.0(7) . . ?
O75 C128 N66 125.1(8) . . ?
O75 C128 N29 125.6(8) . . ?
N66 C128 N29 109.3(7) . . ?
N55 C129 N32 115.5(6) . . ?
N55 C129 C37 103.1(6) . . ?
N32 C129 C37 101.5(6) . . ?
N4 C130 N48 112.9(6) . . ?
O51 C131 N4 125.1(8) . . ?
O51 C131 N67 126.7(8) . . ?
N4 C131 N67 108.2(8) . . ?
N49 C132 N38 114.3(7) . . ?
O46 C133 N71 127.5(7) . . ?
O46 C133 N13 124.9(7) . . ?
N71 C133 N13 107.6(6) . . ?
O92 C135 N65 126.4(10) . . ?
O92 C135 N63 124.7(9) . . ?
N65 C135 N63 109.0(7) . . ?
N37 C136 N71 111.9(6) . . ?
N68 C137 N69 113.3(6) . . ?
C168 C138 C123 119.0(9) . . ?
C168 C138 C22 122.0(9) . . ?
C123 C138 C22 118.8(8) . . ?
N53 C139 N50 114.6(8) . . ?
O57 C140 N51 126.3(8) . . ?
O57 C140 N52 125.5(8) . . ?
N51 C140 N52 108.2(7) . . ?
C61 C141 C163 109.2(9) . . ?
O45 C143 N62 127.8(8) . . ?
O45 C143 N24 125.3(8) . . ?
N62 C143 N24 107.0(7) . . ?
C63 N68 C79 111.3(6) . . ?
C63 N68 C137 121.1(6) . . ?
C79 N68 C137 120.9(7) . . ?
O48 C152 N43 126.9(9) . . ?
O48 C152 N57 124.4(8) . . ?
N43 C152 N57 108.7(8) . . ?
C48 C158 C171 113.1(9) . 1_756 ?
C171 C163 C141 114.1(12) . . ?
C138 C168 C32 121.2(10) . . ?
C163 C171 C158 114.8(13) . 1_354 ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        21.04
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         2.789
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.156

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.357 0.299 0.201 2719 1024 ' '
2 0.775 0.134 0.878 24 8 ' '
3 0.958 0.235 0.053 8 1 ' '
4 0.819 0.254 0.561 9 1 ' '
5 0.181 0.746 0.439 9 2 ' '
6 0.042 0.765 0.947 8 3 ' '
7 0.225 0.866 0.122 24 10 ' '
_platon_squeeze_details          ?

