# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
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data_1098SF

_database_code_depnum_ccdc_archive 'CCDC 1526402'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C36 H34 N4 O3 U, C36 H28 N4 O3 U, C4 O, C3 O0.5, C1.83 O0.33'
_chemical_formula_sum            'C80 H84 N4 O8 U2'
_chemical_formula_weight         1705.57
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.4946(5)
_cell_length_b                   15.8228(5)
_cell_length_c                   16.5676(5)
_cell_angle_alpha                98.7660(10)
_cell_angle_beta                 102.5540(10)
_cell_angle_gamma                96.9580(10)
_cell_volume                     3618.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.181
_cell_measurement_theta_min      2.160
_exptl_absorpt_coefficient_mu    4.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0912 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7735.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39775
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.28
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                11584
_reflns_number_total             16322
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.364
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         16322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0637P)²+5.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1339
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C35A(0.5) O8(0.5) C35B(0.5) O9(0.33333) C83(0.33333) C82(0.33333)
 C81(0.33333) C80(0.33333) C100(0.25) C101(0.25)
3.a Free rotating group:
 O9(C83,C82,C81,C80)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C71(H71A,H71B), C72(H72A,H72B), C69(H69A,H69B), C70(H70A,H70B),
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C43(H43), C45(H45), C66(H66), C59(H59), C44(H44), C11(H11), C7(H7),
 C39(H39), C48(H48), C47(H47), C25(H25), C9(H9), C38(H38), C50(H50), C19(H19),
 C51(H51), C55(H55), C31(H31), C37(H37), C12(H12), C53(H53), C64(H64), C54(H54),
  C1(H1), C60(H60), C18(H18), C8(H8), C23(H23), C30(H30), C17(H17), C61(H61),
 C15(H15), C24(H24), C67(H67), C14(H14), C27(H27), C28(H28)
3.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C68(H68A,H68B,H68C), C16(H16A,H16B,H16C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
U2 U 0.264110(18) 0.482016(17) 0.367187(15) 0.01893(8) Uani 1 d . . .
U1 U 0.340417(18) 0.481164(17) 0.814982(15) 0.02045(8) Uani 1 d C . .
O5 O 0.1554(3) 0.4996(3) 0.3920(3) 0.0221(11) Uani 1 d . . .
O1 O 0.3725(3) 0.5161(3) 0.7272(3) 0.0251(11) Uani 1 d . . .
O4 O 0.3755(3) 0.4690(3) 0.3454(3) 0.0247(11) Uani 1 d . . .
O2 O 0.3215(4) 0.4347(3) 0.9017(3) 0.0306(12) Uani 1 d . . .
O3 O 0.4875(3) 0.4179(3) 0.8395(3) 0.0222(11) Uani 1 d C . .
O6 O 0.3361(3) 0.5625(3) 0.5109(3) 0.0188(10) Uani 1 d . . .
N8 N 0.2800(4) 0.6384(4) 0.3517(3) 0.0229(13) Uani 1 d A . .
N2 N 0.1782(4) 0.4838(4) 0.7210(4) 0.0233(13) Uani 1 d . . .
N4 N 0.4671(4) 0.6121(4) 0.8881(4) 0.0252(14) Uani 1 d . . .
N6 N 0.1675(4) 0.3431(4) 0.2903(3) 0.0228(13) Uani 1 d . . .
N1 N 0.2768(4) 0.3334(4) 0.7350(4) 0.0252(14) Uani 1 d . . .
N7 N 0.2179(4) 0.4968(4) 0.2178(3) 0.0251(14) Uani 1 d . . .
O7 O 0.3482(5) 0.9017(4) 0.6025(4) 0.0519(17) Uani 1 d . . .
N5 N 0.2998(4) 0.3617(4) 0.4476(3) 0.0213(13) Uani 1 d . . .
N3 N 0.2726(4) 0.5951(4) 0.8929(4) 0.0250(14) Uani 1 d . . .
C63 C -0.0192(6) 0.6636(6) 0.1977(5) 0.0352(19) Uani 1 d A . .
H63 H -0.0330 0.6265 0.2350 0.042 Uiso 1 calc . . R
C43 C 0.1339(6) 0.2117(5) 0.2015(4) 0.0298(18) Uani 1 d . . .
H43 H 0.1398 0.1557 0.1749 0.036 Uiso 1 calc . . R
C3 C 0.2003(6) 0.2057(5) 0.6473(5) 0.0345(19) Uani 1 d . . .
H3A H 0.1373 0.1750 0.6491 0.041 Uiso 1 calc . . R
H3B H 0.2115 0.1872 0.5909 0.041 Uiso 1 calc . . R
C45 C 0.0845(5) 0.3365(5) 0.2338(4) 0.0257(16) Uani 1 d . . .
H45 H 0.0459 0.3810 0.2316 0.031 Uiso 1 calc . . R
C66 C 0.0165(7) 0.7639(6) 0.0852(6) 0.052(3) Uani 1 d A 1 .
H66 H 0.0287 0.7968 0.0442 0.062 Uiso 1 calc A 1 R
C22 C 0.4553(6) 0.6997(5) 0.8909(4) 0.0254(16) Uani 1 d C . .
C59 C 0.2145(6) 0.7623(5) 0.3372(4) 0.0275(17) Uani 1 d . . .
H59 H 0.1726 0.8006 0.3178 0.033 Uiso 1 calc . . R
C44 C 0.0603(6) 0.2561(5) 0.1779(5) 0.0319(18) Uani 1 d . . .
H44 H 0.0047 0.2370 0.1332 0.038 Uiso 1 calc . . R
C40 C 0.3173(5) 0.2802(5) 0.4102(4) 0.0210(15) Uani 1 d . . .
C71 C 0.4424(5) 0.6619(5) 0.6263(5) 0.0306(18) Uani 1 d . . .
H71A H 0.4756 0.6523 0.6823 0.037 Uiso 1 calc . . R
H71B H 0.4779 0.7136 0.6135 0.037 Uiso 1 calc . . R
C42 C 0.2000(5) 0.2642(5) 0.2730(4) 0.0230(15) Uani 1 d . . .
C20 C 0.2830(5) 0.6842(5) 0.8966(4) 0.0241(16) Uani 1 d C . .
C72 C 0.4362(5) 0.5822(5) 0.5586(4) 0.0241(16) Uani 1 d . . .
H72A H 0.4790 0.5949 0.5214 0.029 Uiso 1 calc . . R
H72B H 0.4548 0.5326 0.5848 0.029 Uiso 1 calc . . R
C41 C 0.2727(5) 0.2374(5) 0.3281(4) 0.0220(15) Uani 1 d . . .
C36 C 0.5415(6) 0.3989(5) 0.7748(4) 0.0304(18) Uani 1 d . . .
C6 C 0.1251(5) 0.4272(5) 0.6458(4) 0.0227(15) Uani 1 d . . .
C46 C 0.2967(5) 0.1496(5) 0.2995(4) 0.0252(16) Uani 1 d . . .
C11 C -0.0339(6) 0.2821(5) 0.5407(5) 0.0311(18) Uani 1 d . . .
H11 H -0.0560 0.3036 0.5886 0.037 Uiso 1 calc . . R
C62 C 0.0701(5) 0.6751(5) 0.1837(4) 0.0232(15) Uani 1 d . . .
C5 C 0.1345(5) 0.3417(5) 0.6218(4) 0.0263(16) Uani 1 d . . .
C56 C 0.1538(5) 0.5486(5) 0.1842(4) 0.0210(15) Uani 1 d . . .
C58 C 0.2071(5) 0.6727(5) 0.3037(4) 0.0218(15) Uani 1 d . . .
C7 C 0.0611(5) 0.4732(5) 0.6001(4) 0.0271(17) Uani 1 d . . .
H7 H 0.0170 0.4506 0.5475 0.033 Uiso 1 calc . . R
C4 C 0.2023(5) 0.2971(5) 0.6641(5) 0.0261(16) Uani 1 d . . .
C39 C 0.3738(5) 0.2436(5) 0.4744(4) 0.0241(16) Uani 1 d . . .
H39 H 0.3985 0.1908 0.4664 0.029 Uiso 1 calc . . R
C48 C 0.3630(6) 0.0585(5) 0.2040(5) 0.036(2) Uani 1 d . . .
H48 H 0.3977 0.0525 0.1615 0.043 Uiso 1 calc . . R
C57 C 0.1457(5) 0.6293(5) 0.2267(4) 0.0227(15) Uani 1 d . . .
C47 C 0.3458(6) 0.1399(5) 0.2359(5) 0.0287(17) Uani 1 d . . .
H47 H 0.3676 0.1890 0.2144 0.034 Uiso 1 calc . . R
C69 C 0.2773(5) 0.5942(5) 0.5664(4) 0.0239(16) Uani 1 d . . .
H69A H 0.2597 0.5496 0.5988 0.029 Uiso 1 calc . . R
H69B H 0.2179 0.6093 0.5336 0.029 Uiso 1 calc . . R
C25 C 0.5604(6) 0.6122(5) 0.8984(5) 0.0306(18) Uani 1 d . . .
H25 H 0.5890 0.5613 0.8985 0.037 Uiso 1 calc . . R
C9 C 0.1453(5) 0.5589(5) 0.7171(4) 0.0282(17) Uani 1 d . . .
H9 H 0.1684 0.6094 0.7593 0.034 Uiso 1 calc . . R
C38 C 0.3855(6) 0.2987(5) 0.5487(4) 0.0284(17) Uani 1 d . . .
H38 H 0.4179 0.2908 0.6027 0.034 Uiso 1 calc . . R
C70 C 0.3390(5) 0.6741(5) 0.6251(5) 0.0265(16) Uani 1 d . . .
H70A H 0.3276 0.6782 0.6823 0.032 Uiso 1 calc . . R
H70B H 0.3246 0.7274 0.6038 0.032 Uiso 1 calc . . R
C50 C 0.2807(6) -0.0042(5) 0.2969(5) 0.038(2) Uani 1 d . . .
H50 H 0.2575 -0.0530 0.3181 0.046 Uiso 1 calc . . R
C19 C 0.2007(6) 0.7150(6) 0.9152(5) 0.036(2) Uani 1 d . . .
H19 H 0.1888 0.7730 0.9199 0.043 Uiso 1 calc C . R
C51 C 0.2652(6) 0.0774(5) 0.3293(5) 0.0298(17) Uani 1 d . . .
H51 H 0.2323 0.0838 0.3730 0.036 Uiso 1 calc . . R
C55 C 0.1132(6) 0.5121(5) 0.0976(4) 0.0297(18) Uani 1 d A . .
H55 H 0.0660 0.5334 0.0601 0.036 Uiso 1 calc . . R
C31 C 0.3815(6) 0.8604(5) 0.8213(5) 0.037(2) Uani 1 d . . .
H31 H 0.3858 0.8228 0.7722 0.044 Uiso 1 calc . . R
C37 C 0.3402(5) 0.3698(5) 0.5304(4) 0.0226(15) Uani 1 d . . .
H37 H 0.3383 0.4180 0.5716 0.027 Uiso 1 calc . . R
C65 C -0.0737(6) 0.7557(5) 0.1019(5) 0.036(2) Uani 1 d . . .
C10 C 0.0632(5) 0.2923(5) 0.5451(5) 0.0284(17) Uani 1 d . . .
C12 C -0.0991(6) 0.2407(5) 0.4674(5) 0.0339(19) Uani 1 d . . .
H12 H -0.1654 0.2331 0.4664 0.041 Uiso 1 calc . . R
C53 C 0.2178(6) 0.4329(5) 0.1541(5) 0.0318(18) Uani 1 d . . .
H53 H 0.2555 0.3880 0.1594 0.038 Uiso 1 calc A . R
C64 C -0.0907(6) 0.7051(6) 0.1584(5) 0.038(2) Uani 1 d A . .
H64 H -0.1517 0.6983 0.1710 0.046 Uiso 1 calc . . R
C54 C 0.1548(6) 0.4406(5) 0.0785(5) 0.035(2) Uani 1 d A . .
H54 H 0.1436 0.4038 0.0252 0.042 Uiso 1 calc . . R
C1 C 0.3164(6) 0.2665(5) 0.7613(5) 0.0325(18) Uani 1 d . . .
H1 H 0.3679 0.2726 0.8094 0.039 Uiso 1 calc . . R
C60 C 0.2939(6) 0.7824(5) 0.4031(5) 0.037(2) Uani 1 d . . .
H60 H 0.3193 0.8377 0.4374 0.045 Uiso 1 calc A . R
C18 C 0.1421(6) 0.6453(6) 0.9249(5) 0.040(2) Uani 1 d C . .
H18 H 0.0816 0.6458 0.9382 0.048 Uiso 1 calc B . R
C8 C 0.0731(5) 0.5553(5) 0.6440(5) 0.0277(17) Uani 1 d . . .
H8 H 0.0398 0.6007 0.6285 0.033 Uiso 1 calc . . R
C23 C 0.5458(6) 0.7508(5) 0.9029(5) 0.0321(19) Uani 1 d . . .
H23 H 0.5581 0.8117 0.9061 0.039 Uiso 1 calc . . R
C49 C 0.3296(6) -0.0157(5) 0.2339(5) 0.0337(19) Uani 1 d . . .
C30 C 0.3856(6) 0.9477(6) 0.8208(5) 0.040(2) Uani 1 d . . .
H30 H 0.3901 0.9682 0.7706 0.048 Uiso 1 calc . . R
C33 C 0.5309(6) 0.3864(5) 0.9160(4) 0.034(2) Uani 1 d . . .
C52 C 0.3454(7) -0.1044(5) 0.1969(6) 0.047(2) Uani 1 d . . .
H52A H 0.2886 -0.1330 0.1530 0.071 Uiso 1 calc . . GR
H52B H 0.3568 -0.1391 0.2412 0.071 Uiso 1 calc . . GR
H52C H 0.4012 -0.0988 0.1724 0.071 Uiso 1 calc . . GR
C21 C 0.3683(6) 0.7326(5) 0.8910(4) 0.0291(18) Uani 1 d . . .
C26 C 0.3714(6) 0.8267(5) 0.8907(5) 0.0312(18) Uani 1 d C . .
C17 C 0.1875(6) 0.5721(6) 0.9116(5) 0.0327(19) Uani 1 d C 1 .
H17 H 0.1621 0.5149 0.9151 0.039 Uiso 1 calc C 1 R
C61 C 0.3300(6) 0.7051(5) 0.4097(5) 0.0313(18) Uani 1 d A . .
H61 H 0.3847 0.7007 0.4515 0.038 Uiso 1 calc . . R
C15 C 0.0932(7) 0.2585(6) 0.4734(5) 0.047(2) Uani 1 d . . .
H15 H 0.1596 0.2628 0.4755 0.057 Uiso 1 calc . . R
C24 C 0.6126(6) 0.6963(5) 0.9091(5) 0.0347(19) Uani 1 d . . .
H24 H 0.6800 0.7118 0.9186 0.042 Uiso 1 calc . . R
C67 C 0.0881(6) 0.7258(6) 0.1261(6) 0.047(2) Uani 1 d A 1 .
H67 H 0.1498 0.7341 0.1150 0.056 Uiso 1 calc A 1 R
C74 C 0.3497(8) 1.0322(7) 0.5501(6) 0.058(3) Uani 1 d . . .
C14 C 0.0273(7) 0.2195(7) 0.4006(6) 0.054(3) Uani 1 d . . .
H14 H 0.0492 0.1984 0.3525 0.065 Uiso 1 calc . . R
C13 C -0.0708(6) 0.2101(6) 0.3953(5) 0.043(2) Uani 1 d . . .
C76 C 0.4462(7) 0.9328(7) 0.6043(6) 0.054(3) Uani 1 d . . .
C2 C 0.2724(6) 0.1867(6) 0.7091(6) 0.042(2) Uani 1 d . . .
H2A H 0.3194 0.1589 0.6833 0.050 Uiso 1 calc . . R
H2B H 0.2452 0.1470 0.7418 0.050 Uiso 1 calc . . R
C29 C 0.3833(9) 1.0056(6) 0.8898(5) 0.057(3) Uani 1 d . . .
C73 C 0.2866(7) 0.9614(6) 0.5740(6) 0.049(2) Uani 1 d . . .
C68 C -0.1531(7) 0.8001(7) 0.0578(7) 0.058(3) Uani 1 d A . .
H68A H -0.1481 0.8587 0.0894 0.087 Uiso 1 calc . . GR
H68B H -0.2156 0.7667 0.0551 0.087 Uiso 1 calc . . GR
H68C H -0.1464 0.8032 0.0007 0.087 Uiso 1 calc . . GR
C27 C 0.3649(11) 0.8835(6) 0.9598(6) 0.082(4) Uani 1 d . . .
H27 H 0.3571 0.8624 1.0090 0.098 Uiso 1 calc C . R
C75 C 0.4481(8) 1.0292(7) 0.6070(7) 0.063(3) Uani 1 d . . .
C16 C -0.1446(7) 0.1715(7) 0.3132(6) 0.066(3) Uani 1 d . . .
H16A H -0.2075 0.1577 0.3250 0.099 Uiso 1 calc . . GR
H16B H -0.1262 0.1186 0.2866 0.099 Uiso 1 calc . . GR
H16C H -0.1476 0.2135 0.2753 0.099 Uiso 1 calc . . GR
C35A C 0.5821(12) 0.3214(16) 0.7958(12) 0.022(5) Uani 0.50 d D 1 .
C32 C 0.3903(11) 1.1018(7) 0.8890(7) 0.084(4) Uani 1 d . . .
H32A H 0.4189 1.1154 0.8431 0.126 Uiso 1 calc . . GR
H32B H 0.4304 1.1344 0.9428 0.126 Uiso 1 calc . . GR
H32C H 0.3261 1.1178 0.8805 0.126 Uiso 1 calc . . GR
C28 C 0.3695(14) 0.9707(7) 0.9588(7) 0.118(7) Uani 1 d C . .
H28 H 0.3631 1.0082 1.0071 0.142 Uiso 1 calc . . R
C77 C 0.1247(18) 0.9186(17) -0.0210(18) 0.178(9) Uiso 1 d . . .
C78 C 0.134(2) 0.980(2) 0.043(2) 0.243(14) Uiso 1 d . . .
C79 C 0.011(3) 0.997(2) 0.0379(16) 0.226(13) Uiso 1 d . . .
O8 O 0.103(3) 0.959(3) -0.093(3) 0.238(17) Uiso 0.50 d . . .
C34 C 0.6138(8) 0.3427(7) 0.8930(7) 0.056(3) Uiso 1 d D 2 .
C35B C 0.6209(18) 0.347(2) 0.817(2) 0.078(12) Uani 0.50 d D 2 .
O9 O 0.0421(8) 0.0184(8) 0.6158(8) 0.018(3) Uiso 0.33 d E -1 .
C83 C -0.0433(12) 0.0444(15) 0.5702(8) 0.069(10) Uiso 0.33 d E -1 G
C82 C -0.1060(10) 0.0607(14) 0.6328(13) 0.036(6) Uiso 0.33 d E -1 G
C81 C -0.0298(16) 0.0927(19) 0.7161(11) 0.112(16) Uiso 0.33 d E -1 G
C80 C 0.0463(14) 0.0355(19) 0.7047(7) 0.090(13) Uiso 0.33 d E -1 G
C100 C -0.0226(17) 0.0183(16) 0.5336(14) 0.012(5) Uiso 0.25 d . . .
C101 C 0.003(2) 0.0593(19) 0.6766(17) 0.022(6) Uiso 0.25 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
U2 O5 1.755(4) . ?
U2 O4 1.758(5) . ?
U2 O6 2.460(4) . ?
U2 N8 2.515(6) . ?
U2 N6 2.457(6) . ?
U2 N7 2.475(6) . ?
U2 N5 2.525(6) . ?
U1 O1 1.765(5) . ?
U1 O2 1.768(5) . ?
U1 O3 2.445(5) . ?
U1 N2 2.532(6) . ?
U1 N4 2.546(6) . ?
U1 N1 2.464(6) . ?
U1 N3 2.482(6) . ?
O3 C36 1.474(8) . ?
O3 C33 1.474(8) . ?
O6 C72 1.464(8) . ?
O6 C69 1.459(7) . ?
N8 C58 1.397(9) . ?
N8 C61 1.329(9) . ?
N2 C6 1.421(9) . ?
N2 C9 1.338(9) . ?
N4 C22 1.411(9) . ?
N4 C25 1.326(9) . ?
N6 C45 1.336(9) . ?
N6 C42 1.399(9) . ?
N1 C4 1.404(9) . ?
N1 C1 1.348(9) . ?
N7 C56 1.395(9) . ?
N7 C53 1.345(9) . ?
O7 C76 1.438(12) . ?
O7 C73 1.439(11) . ?
N5 C40 1.420(9) . ?
N5 C37 1.348(8) . ?
N3 C20 1.390(9) . ?
N3 C17 1.356(9) . ?
C63 H63 0.9500 . ?
C63 C62 1.359(10) . ?
C63 C64 1.390(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.367(10) . ?
C43 C42 1.423(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.426(11) . ?
C3 C2 1.391(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.411(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.389(12) . ?
C66 C67 1.367(12) . ?
C22 C23 1.413(11) . ?
C22 C21 1.422(10) . ?
C59 H59 0.9500 . ?
C59 C58 1.424(10) . ?
C59 C60 1.370(11) . ?
C44 H44 0.9500 . ?
C40 C41 1.399(9) . ?
C40 C39 1.435(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.534(9) . ?
C71 C70 1.531(10) . ?
C42 C41 1.390(10) . ?
C20 C19 1.417(10) . ?
C20 C21 1.403(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C41 C46 1.504(10) . ?
C36 C35A 1.48(3) . ?
C36 C35B 1.60(3) . ?
C6 C5 1.382(10) . ?
C6 C7 1.411(10) . ?
C46 C47 1.395(10) . ?
C46 C51 1.379(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(10) . ?
C11 C12 1.380(11) . ?
C62 C57 1.498(10) . ?
C62 C67 1.384(11) . ?
C5 C4 1.405(10) . ?
C5 C10 1.492(10) . ?
C56 C57 1.392(9) . ?
C56 C55 1.426(9) . ?
C58 C57 1.408(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.361(10) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(10) . ?
C48 C49 1.414(12) . ?
C47 H47 0.9500 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.522(10) . ?
C25 H25 0.9500 . ?
C25 C24 1.415(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.407(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.409(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C51 1.386(10) . ?
C50 C49 1.385(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.360(12) . ?
C51 H51 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.373(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.376(11) . ?
C31 C26 1.367(11) . ?
C37 H37 0.9500 . ?
C65 C64 1.363(12) . ?
C65 C68 1.528(11) . ?
C10 C15 1.404(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(11) . ?
C64 H64 0.9500 . ?
C54 H54 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.409(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.412(11) . ?
C8 H8 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.371(11) . ?
C49 C52 1.509(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.360(11) . ?
C33 C34 1.546(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C21 C26 1.485(11) . ?
C26 C27 1.372(11) . ?
C17 H17 0.9500 . ?
C61 H61 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.369(12) . ?
C24 H24 0.9500 . ?
C67 H67 0.9500 . ?
C74 C73 1.512(14) . ?
C74 C75 1.540(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(12) . ?
C13 C16 1.524(12) . ?
C76 C75 1.515(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C29 C32 1.515(13) . ?
C29 C28 1.385(14) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.375(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C28 H28 0.9500 . ?
C77 C78 1.30(3) . ?
C77 O8 1.43(4) . ?
C78 C79 1.81(4) . ?
C79 C79 1.25(5) 2_575 ?
C34 C35B 1.29(3) . ?
O9 C83 1.4433 . ?
O9 C80 1.4429 . ?
O9 C100 1.48(3) . ?
O9 C101 1.38(3) . ?
C83 C82 1.5352 . ?
C83 C100 0.81(2) . ?
C83 C101 1.71(3) . ?
C82 C81 1.5388 . ?
C82 C101 1.59(3) . ?
C81 C80 1.5348 . ?
C81 C101 1.01(3) . ?
C80 C101 0.86(3) . ?
C100 C100 1.49(4) 2_556 ?

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
O5 U2 O4 177.4(2) . . ?
O5 U2 O6 84.19(18) . . ?
O5 U2 N8 84.4(2) . . ?
O5 U2 N6 82.3(2) . . ?
O5 U2 N7 97.0(2) . . ?
O5 U2 N5 99.2(2) . . ?
O4 U2 O6 93.56(19) . . ?
O4 U2 N8 93.8(2) . . ?
O4 U2 N6 100.4(2) . . ?
O4 U2 N7 84.0(2) . . ?
O4 U2 N5 81.7(2) . . ?
O6 U2 N8 75.73(16) . . ?
O6 U2 N7 143.85(18) . . ?
O6 U2 N5 77.82(16) . . ?
N8 U2 N5 152.82(18) . . ?
N6 U2 O6 141.65(17) . . ?
N6 U2 N8 137.73(19) . . ?
N6 U2 N7 73.62(19) . . ?
N6 U2 N5 69.23(19) . . ?
N7 U2 N8 68.48(19) . . ?
N7 U2 N5 136.76(18) . . ?
O1 U1 O2 170.9(2) . . ?
O1 U1 O3 88.17(19) . . ?
O1 U1 N2 78.3(2) . . ?
O1 U1 N4 79.6(2) . . ?
O1 U1 N1 92.2(2) . . ?
O1 U1 N3 110.4(2) . . ?
O2 U1 O3 83.17(19) . . ?
O2 U1 N2 107.9(2) . . ?
O2 U1 N4 101.2(2) . . ?
O2 U1 N1 83.7(2) . . ?
O2 U1 N3 78.1(2) . . ?
O3 U1 N2 148.80(17) . . ?
O3 U1 N4 77.45(18) . . ?
O3 U1 N1 80.76(18) . . ?
O3 U1 N3 136.34(17) . . ?
N2 U1 N4 126.3(2) . . ?
N1 U1 N2 71.9(2) . . ?
N1 U1 N4 156.88(19) . . ?
N1 U1 N3 134.6(2) . . ?
N3 U1 N2 74.85(19) . . ?
N3 U1 N4 68.21(19) . . ?
C36 O3 U1 123.5(4) . . ?
C36 O3 C33 109.9(5) . . ?
C33 O3 U1 126.4(4) . . ?
C72 O6 U2 130.4(4) . . ?
C69 O6 U2 121.6(4) . . ?
C69 O6 C72 107.9(5) . . ?
C58 N8 U2 122.9(4) . . ?
C61 N8 U2 125.8(5) . . ?
C61 N8 C58 104.9(6) . . ?
C6 N2 U1 130.9(4) . . ?
C9 N2 U1 120.1(5) . . ?
C9 N2 C6 104.7(6) . . ?
C22 N4 U1 125.9(5) . . ?
C25 N4 U1 123.7(5) . . ?
C25 N4 C22 105.2(6) . . ?
C45 N6 U2 123.6(5) . . ?
C45 N6 C42 105.7(6) . . ?
C42 N6 U2 127.0(5) . . ?
C4 N1 U1 135.0(5) . . ?
C1 N1 U1 118.9(5) . . ?
C1 N1 C4 106.1(6) . . ?
C56 N7 U2 126.1(4) . . ?
C53 N7 U2 122.6(5) . . ?
C53 N7 C56 106.1(6) . . ?
C76 O7 C73 111.0(7) . . ?
C40 N5 U2 123.5(4) . . ?
C37 N5 U2 127.2(5) . . ?
C37 N5 C40 104.9(6) . . ?
C20 N3 U1 131.4(4) . . ?
C17 N3 U1 118.0(5) . . ?
C17 N3 C20 106.1(6) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(8) . . ?
C64 C63 H63 119.4 . . ?
C44 C43 H43 126.0 . . ?
C44 C43 C42 107.9(7) . . ?
C42 C43 H43 126.0 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C2 C3 C4 107.2(7) . . ?
N6 C45 H45 123.8 . . ?
N6 C45 C44 112.5(7) . . ?
C44 C45 H45 123.8 . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C67 C66 C65 121.8(8) . . ?
N4 C22 C23 109.0(7) . . ?
N4 C22 C21 125.6(7) . . ?
C23 C22 C21 125.1(7) . . ?
C58 C59 H59 126.8 . . ?
C60 C59 H59 126.8 . . ?
C60 C59 C58 106.4(7) . . ?
C43 C44 C45 105.5(7) . . ?
C43 C44 H44 127.3 . . ?
C45 C44 H44 127.3 . . ?
N5 C40 C39 108.6(6) . . ?
C41 C40 N5 124.5(6) . . ?
C41 C40 C39 126.0(7) . . ?
H71A C71 H71B 108.7 . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
C70 C71 H71A 110.5 . . ?
C70 C71 H71B 110.5 . . ?
C70 C71 C72 106.1(6) . . ?
N6 C42 C43 108.4(6) . . ?
C41 C42 N6 123.6(6) . . ?
C41 C42 C43 126.7(7) . . ?
N3 C20 C19 109.4(7) . . ?
N3 C20 C21 122.1(6) . . ?
C21 C20 C19 128.1(7) . . ?
O6 C72 C71 105.8(5) . . ?
O6 C72 H72A 110.6 . . ?
O6 C72 H72B 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?
C40 C41 C46 117.7(6) . . ?
C42 C41 C40 125.8(7) . . ?
C42 C41 C46 116.1(6) . . ?
O3 C36 C35A 102.9(9) . . ?
O3 C36 C35B 103.6(12) . . ?
C35A C36 C35B 23.8(14) . . ?
C5 C6 N2 125.8(7) . . ?
C5 C6 C7 125.9(7) . . ?
C7 C6 N2 108.3(6) . . ?
C47 C46 C41 118.7(7) . . ?
C51 C46 C41 122.1(6) . . ?
C51 C46 C47 119.0(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(7) . . ?
C63 C62 C57 120.1(7) . . ?
C63 C62 C67 118.9(7) . . ?
C67 C62 C57 120.9(7) . . ?
C6 C5 C4 126.3(7) . . ?
C6 C5 C10 116.0(7) . . ?
C4 C5 C10 117.7(7) . . ?
N7 C56 C55 108.7(6) . . ?
C57 C56 N7 123.3(6) . . ?
C57 C56 C55 127.2(7) . . ?
N8 C58 C59 109.4(6) . . ?
N8 C58 C57 125.0(6) . . ?
C57 C58 C59 124.9(7) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 C6 108.4(7) . . ?
C8 C7 H7 125.8 . . ?
N1 C4 C3 108.7(7) . . ?
N1 C4 C5 125.7(7) . . ?
C5 C4 C3 125.3(7) . . ?
C40 C39 H39 126.4 . . ?
C38 C39 C40 107.1(6) . . ?
C38 C39 H39 126.4 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(7) . . ?
C49 C48 H48 119.5 . . ?
C56 C57 C62 116.8(6) . . ?
C56 C57 C58 124.8(7) . . ?
C58 C57 C62 118.2(6) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
O6 C69 H69A 110.6 . . ?
O6 C69 H69B 110.6 . . ?
O6 C69 C70 105.5(6) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.6 . . ?
C70 C69 H69B 110.6 . . ?
N4 C25 H25 123.7 . . ?
N4 C25 C24 112.7(7) . . ?
C24 C25 H25 123.7 . . ?
N2 C9 H9 123.5 . . ?
N2 C9 C8 112.9(7) . . ?
C8 C9 H9 123.5 . . ?
C39 C38 H38 126.5 . . ?
C39 C38 C37 107.0(6) . . ?
C37 C38 H38 126.5 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C69 C70 C71 105.2(6) . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(8) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 C20 106.7(7) . . ?
C18 C19 H19 126.6 . . ?
C46 C51 C50 121.4(7) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C56 C55 H55 126.3 . . ?
C54 C55 C56 107.4(7) . . ?
C54 C55 H55 126.3 . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C26 C31 C30 121.5(7) . . ?
N5 C37 C38 112.3(6) . . ?
N5 C37 H37 123.8 . . ?
C38 C37 H37 123.8 . . ?
C66 C65 C68 121.9(8) . . ?
C64 C65 C66 117.9(8) . . ?
C64 C65 C68 120.2(8) . . ?
C11 C10 C5 121.5(7) . . ?
C11 C10 C15 118.1(7) . . ?
C15 C10 C5 120.4(7) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(8) . . ?
C13 C12 H12 119.0 . . ?
N7 C53 H53 124.1 . . ?
N7 C53 C54 111.7(7) . . ?
C54 C53 H53 124.1 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(8) . . ?
C65 C64 H64 119.8 . . ?
C55 C54 C53 106.0(6) . . ?
C55 C54 H54 127.0 . . ?
C53 C54 H54 127.0 . . ?
N1 C1 H1 124.0 . . ?
N1 C1 C2 112.1(7) . . ?
C2 C1 H1 124.0 . . ?
C59 C60 H60 126.9 . . ?
C59 C60 C61 106.1(7) . . ?
C61 C60 H60 126.9 . . ?
C19 C18 H18 126.2 . . ?
C19 C18 C17 107.5(8) . . ?
C17 C18 H18 126.2 . . ?
C7 C8 C9 105.6(7) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 H8 127.2 . . ?
C22 C23 H23 126.3 . . ?
C24 C23 C22 107.4(7) . . ?
C24 C23 H23 126.3 . . ?
C48 C49 C52 120.7(7) . . ?
C50 C49 C48 117.9(7) . . ?
C50 C49 C52 121.4(8) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 C31 122.3(8) . . ?
C29 C30 H30 118.8 . . ?
O3 C33 C34 104.4(6) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C21 C26 116.5(7) . . ?
C20 C21 C22 124.9(7) . . ?
C20 C21 C26 118.5(7) . . ?
C31 C26 C21 121.2(7) . . ?
C31 C26 C27 117.2(8) . . ?
C27 C26 C21 121.6(7) . . ?
N3 C17 C18 110.2(8) . . ?
N3 C17 H17 124.9 . . ?
C18 C17 H17 124.9 . . ?
N8 C61 C60 113.2(7) . . ?
N8 C61 H61 123.4 . . ?
C60 C61 H61 123.4 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.5(8) . . ?
C14 C15 H15 119.8 . . ?
C25 C24 H24 127.1 . . ?
C23 C24 C25 105.7(7) . . ?
C23 C24 H24 127.1 . . ?
C66 C67 C62 119.6(8) . . ?
C66 C67 H67 120.2 . . ?
C62 C67 H67 120.2 . . ?
C73 C74 C75 101.5(8) . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.8(8) . . ?
C13 C14 H14 119.1 . . ?
C12 C13 C14 117.0(8) . . ?
C12 C13 C16 120.8(8) . . ?
C14 C13 C16 122.1(8) . . ?
O7 C76 C75 103.4(8) . . ?
C3 C2 C1 106.0(7) . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C30 C29 C32 121.7(9) . . ?
C30 C29 C28 115.8(9) . . ?
C28 C29 C32 122.4(9) . . ?
O7 C73 C74 106.0(8) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
C76 C75 C74 102.2(8) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.2(9) . . ?
C27 C28 H28 118.9 . . ?
C78 C77 O8 105(3) . . ?
C77 C78 C79 103(3) . . ?
C79 C79 C78 98(4) 2_575 . ?
C35B C34 C33 112.6(14) . . ?
C34 C35B C36 109(2) . . ?
C83 O9 C100 32.3(10) . . ?
C80 O9 C83 109.5 . . ?
C80 O9 C100 141.1(10) . . ?
C101 O9 C83 74.9(13) . . ?
C101 O9 C80 35.3(13) . . ?
C101 O9 C100 107.1(16) . . ?
O9 C83 C82 106.4 . . ?
O9 C83 C101 50.8(10) . . ?
C82 C83 C101 58.4(10) . . ?
C100 C83 O9 76(2) . . ?
C100 C83 C82 159(3) . . ?
C100 C83 C101 127(2) . . ?
C83 C82 C81 101.5 . . ?
C83 C82 C101 66.4(10) . . ?
C81 C82 C101 37.7(10) . . ?
C80 C81 C82 101.5 . . ?
C101 C81 C82 74.1(18) . . ?
C101 C81 C80 31.6(18) . . ?
O9 C80 C81 106.4 . . ?
C101 C80 O9 68.1(18) . . ?
C101 C80 C81 38.3(18) . . ?
O9 C100 C100 108(2) . 2_556 ?
C83 C100 O9 71.7(17) . . ?
C83 C100 C100 172(4) . 2_556 ?
O9 C101 C83 54.4(10) . . ?
O9 C101 C82 106.6(19) . . ?
C82 C101 C83 55.2(10) . . ?
C81 C101 O9 173(3) . . ?
C81 C101 C83 119(2) . . ?
C81 C101 C82 68.2(17) . . ?
C80 C101 O9 77(2) . . ?
C80 C101 C83 130(3) . . ?
C80 C101 C82 151(4) . . ?
C80 C101 C81 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 O6 C72 C71 157.5(4) . . . . ?
U2 O6 C69 C70 -151.7(4) . . . . ?
U2 N8 C58 C59 151.7(5) . . . . ?
U2 N8 C58 C57 -37.6(9) . . . . ?
U2 N8 C61 C60 -152.0(5) . . . . ?
U2 N6 C45 C44 158.7(5) . . . . ?
U2 N6 C42 C43 -156.6(5) . . . . ?
U2 N6 C42 C41 35.9(9) . . . . ?
U2 N7 C56 C57 36.1(10) . . . . ?
U2 N7 C56 C55 -153.7(5) . . . . ?
U2 N7 C53 C54 155.9(5) . . . . ?
U2 N5 C40 C41 -35.0(9) . . . . ?
U2 N5 C40 C39 155.1(4) . . . . ?
U2 N5 C37 C38 -155.4(5) . . . . ?
U1 O3 C36 C35A -147.6(8) . . . . ?
U1 O3 C36 C35B -172.1(14) . . . . ?
U1 O3 C33 C34 172.7(5) . . . . ?
U1 N2 C6 C5 23.7(10) . . . . ?
U1 N2 C6 C7 -156.3(5) . . . . ?
U1 N2 C9 C8 159.6(5) . . . . ?
U1 N4 C22 C23 -154.8(5) . . . . ?
U1 N4 C22 C21 31.6(9) . . . . ?
U1 N4 C25 C24 156.5(5) . . . . ?
U1 N1 C4 C3 -179.9(5) . . . . ?
U1 N1 C4 C5 -5.9(11) . . . . ?
U1 N1 C1 C2 -179.9(5) . . . . ?
U1 N3 C20 C19 152.9(5) . . . . ?
U1 N3 C20 C21 -33.2(10) . . . . ?
U1 N3 C17 C18 -157.3(5) . . . . ?
O5 U2 O6 C72 176.4(6) . . . . ?
O5 U2 O6 C69 1.4(5) . . . . ?
O5 U2 N8 C58 -49.9(5) . . . . ?
O5 U2 N8 C61 97.7(6) . . . . ?
O5 U2 N6 C45 53.1(5) . . . . ?
O5 U2 N6 C42 -151.7(6) . . . . ?
O5 U2 N7 C56 30.5(6) . . . . ?
O5 U2 N7 C53 -120.6(6) . . . . ?
O5 U2 N5 C40 125.0(5) . . . . ?
O5 U2 N5 C37 -82.0(6) . . . . ?
O1 U1 O3 C36 -18.7(5) . . . . ?
O1 U1 O3 C33 166.8(6) . . . . ?
O1 U1 N2 C6 73.9(6) . . . . ?
O1 U1 N2 C9 -79.1(5) . . . . ?
O1 U1 N4 C22 74.4(5) . . . . ?
O1 U1 N4 C25 -76.3(6) . . . . ?
O1 U1 N1 C4 -62.5(6) . . . . ?
O1 U1 N1 C1 119.4(5) . . . . ?
O1 U1 N3 C20 -23.0(7) . . . . ?
O1 U1 N3 C17 129.4(5) . . . . ?
O4 U2 O6 C72 -5.0(6) . . . . ?
O4 U2 O6 C69 -179.9(5) . . . . ?
O4 U2 N8 C58 132.0(5) . . . . ?
O4 U2 N8 C61 -80.4(6) . . . . ?
O4 U2 N6 C45 -127.1(5) . . . . ?
O4 U2 N6 C42 28.1(6) . . . . ?
O4 U2 N7 C56 -147.1(6) . . . . ?
O4 U2 N7 C53 61.9(6) . . . . ?
O4 U2 N5 C40 -57.5(5) . . . . ?
O4 U2 N5 C37 95.5(6) . . . . ?
O2 U1 O3 C36 158.4(5) . . . . ?
O2 U1 O3 C33 -16.0(6) . . . . ?
O2 U1 N2 C6 -99.2(6) . . . . ?
O2 U1 N2 C9 107.8(5) . . . . ?
O2 U1 N4 C22 -114.9(5) . . . . ?
O2 U1 N4 C25 94.4(6) . . . . ?
O2 U1 N1 C4 125.6(6) . . . . ?
O2 U1 N1 C1 -52.4(5) . . . . ?
O2 U1 N3 C20 153.4(6) . . . . ?
O2 U1 N3 C17 -54.1(5) . . . . ?
O3 U1 N2 C6 7.8(8) . . . . ?
O3 U1 N2 C9 -145.2(5) . . . . ?
O3 U1 N4 C22 164.8(5) . . . . ?
O3 U1 N4 C25 14.1(6) . . . . ?
O3 U1 N1 C4 -150.3(6) . . . . ?
O3 U1 N1 C1 31.6(5) . . . . ?
O3 U1 N3 C20 86.8(6) . . . . ?
O3 U1 N3 C17 -120.7(5) . . . . ?
O3 C36 C35B C34 -3(3) . . . . ?
O3 C33 C34 C35B 0(2) . . . . ?
O6 U2 N8 C58 -135.3(5) . . . . ?
O6 U2 N8 C61 12.3(6) . . . . ?
O6 U2 N6 C45 123.5(5) . . . . ?
O6 U2 N6 C42 -81.3(6) . . . . ?
O6 U2 N7 C56 -59.2(7) . . . . ?
O6 U2 N7 C53 149.7(5) . . . . ?
O6 U2 N5 C40 -153.0(5) . . . . ?
O6 U2 N5 C37 0.0(5) . . . . ?
O6 C69 C70 C71 -24.3(7) . . . . ?
N8 U2 O6 C72 -98.0(5) . . . . ?
N8 U2 O6 C69 87.1(5) . . . . ?
N8 U2 N6 C45 -19.7(7) . . . . ?
N8 U2 N6 C42 135.6(5) . . . . ?
N8 U2 N7 C56 -50.6(6) . . . . ?
N8 U2 N7 C53 158.3(6) . . . . ?
N8 U2 N5 C40 -139.4(5) . . . . ?
N8 U2 N5 C37 13.5(8) . . . . ?
N8 C58 C57 C62 179.2(6) . . . . ?
N8 C58 C57 C56 -5.4(11) . . . . ?
N2 U1 O3 C36 44.9(7) . . . . ?
N2 U1 O3 C33 -129.5(6) . . . . ?
N2 U1 N4 C22 7.4(6) . . . . ?
N2 U1 N4 C25 -143.3(5) . . . . ?
N2 U1 N1 C4 14.4(6) . . . . ?
N2 U1 N1 C1 -163.6(6) . . . . ?
N2 U1 N3 C20 -94.1(6) . . . . ?
N2 U1 N3 C17 58.3(5) . . . . ?
N2 C6 C5 C4 -4.6(12) . . . . ?
N2 C6 C5 C10 173.2(6) . . . . ?
N2 C6 C7 C8 0.1(8) . . . . ?
N2 C9 C8 C7 -0.3(8) . . . . ?
N4 U1 O3 C36 -98.4(5) . . . . ?
N4 U1 O3 C33 87.1(6) . . . . ?
N4 U1 N2 C6 141.5(5) . . . . ?
N4 U1 N2 C9 -11.5(6) . . . . ?
N4 U1 N1 C4 -130.7(7) . . . . ?
N4 U1 N1 C1 51.3(8) . . . . ?
N4 U1 N3 C20 46.1(6) . . . . ?
N4 U1 N3 C17 -161.5(6) . . . . ?
N4 C22 C23 C24 -1.1(8) . . . . ?
N4 C22 C21 C20 6.5(11) . . . . ?
N4 C22 C21 C26 -177.6(6) . . . . ?
N4 C25 C24 C23 -1.5(9) . . . . ?
N6 U2 O6 C72 106.7(6) . . . . ?
N6 U2 O6 C69 -68.3(5) . . . . ?
N6 U2 N8 C58 22.1(6) . . . . ?
N6 U2 N8 C61 169.7(6) . . . . ?
N6 U2 N7 C56 110.3(6) . . . . ?
N6 U2 N7 C53 -40.8(6) . . . . ?
N6 U2 N5 C40 47.0(5) . . . . ?
N6 U2 N5 C37 -160.0(6) . . . . ?
N6 C45 C44 C43 -0.6(9) . . . . ?
N6 C42 C41 C40 6.1(11) . . . . ?
N6 C42 C41 C46 178.8(6) . . . . ?
N1 U1 O3 C36 73.8(5) . . . . ?
N1 U1 O3 C33 -100.7(6) . . . . ?
N1 U1 N2 C6 -22.3(6) . . . . ?
N1 U1 N2 C9 -175.3(5) . . . . ?
N1 U1 N4 C22 145.0(5) . . . . ?
N1 U1 N4 C25 -5.7(9) . . . . ?
N1 U1 N3 C20 -138.1(6) . . . . ?
N1 U1 N3 C17 14.3(6) . . . . ?
N1 C1 C2 C3 -0.9(10) . . . . ?
N7 U2 O6 C72 -89.7(6) . . . . ?
N7 U2 O6 C69 95.3(5) . . . . ?
N7 U2 N8 C58 49.9(5) . . . . ?
N7 U2 N8 C61 -162.5(7) . . . . ?
N7 U2 N6 C45 -46.5(5) . . . . ?
N7 U2 N6 C42 108.7(5) . . . . ?
N7 U2 N5 C40 14.5(6) . . . . ?
N7 U2 N5 C37 167.5(5) . . . . ?
N7 C56 C57 C62 -177.2(6) . . . . ?
N7 C56 C57 C58 7.3(11) . . . . ?
N7 C56 C55 C54 -1.9(9) . . . . ?
N7 C53 C54 C55 -1.1(9) . . . . ?
O7 C76 C75 C74 -36.6(10) . . . . ?
N5 U2 O6 C72 75.7(5) . . . . ?
N5 U2 O6 C69 -99.3(5) . . . . ?
N5 U2 N8 C58 -149.0(5) . . . . ?
N5 U2 N8 C61 -1.4(9) . . . . ?
N5 U2 N6 C45 156.0(6) . . . . ?
N5 U2 N6 C42 -48.8(5) . . . . ?
N5 U2 N7 C56 141.8(5) . . . . ?
N5 U2 N7 C53 -9.2(7) . . . . ?
N5 C40 C41 C42 -5.0(11) . . . . ?
N5 C40 C41 C46 -177.6(6) . . . . ?
N5 C40 C39 C38 3.3(8) . . . . ?
N3 U1 O3 C36 -136.8(5) . . . . ?
N3 U1 O3 C33 48.7(7) . . . . ?
N3 U1 N2 C6 -171.0(6) . . . . ?
N3 U1 N2 C9 36.0(5) . . . . ?
N3 U1 N4 C22 -42.7(5) . . . . ?
N3 U1 N4 C25 166.6(6) . . . . ?
N3 U1 N1 C4 59.3(7) . . . . ?
N3 U1 N1 C1 -118.8(5) . . . . ?
N3 C20 C19 C18 1.6(9) . . . . ?
N3 C20 C21 C22 -7.6(11) . . . . ?
N3 C20 C21 C26 176.6(6) . . . . ?
C63 C62 C57 C56 91.2(9) . . . . ?
C63 C62 C57 C58 -93.0(9) . . . . ?
C63 C62 C67 C66 0.6(14) . . . . ?
C43 C42 C41 C40 -159.1(7) . . . . ?
C43 C42 C41 C46 13.6(11) . . . . ?
C45 N6 C42 C43 2.1(8) . . . . ?
C45 N6 C42 C41 -165.4(7) . . . . ?
C66 C65 C64 C63 0.1(13) . . . . ?
C22 N4 C25 C24 0.8(8) . . . . ?
C22 C23 C24 C25 1.5(8) . . . . ?
C22 C21 C26 C31 70.0(10) . . . . ?
C22 C21 C26 C27 -109.6(11) . . . . ?
C59 C58 C57 C62 -11.6(10) . . . . ?
C59 C58 C57 C56 163.9(7) . . . . ?
C59 C60 C61 N8 1.2(10) . . . . ?
C44 C43 C42 N6 -2.6(9) . . . . ?
C44 C43 C42 C41 164.4(7) . . . . ?
C40 N5 C37 C38 1.6(8) . . . . ?
C40 C41 C46 C47 -113.7(7) . . . . ?
C40 C41 C46 C51 71.5(9) . . . . ?
C40 C39 C38 C37 -2.3(8) . . . . ?
C42 N6 C45 C44 -0.9(8) . . . . ?
C42 C43 C44 C45 1.9(9) . . . . ?
C42 C41 C46 C47 73.0(9) . . . . ?
C42 C41 C46 C51 -101.8(8) . . . . ?
C20 N3 C17 C18 1.6(8) . . . . ?
C20 C19 C18 C17 -0.6(9) . . . . ?
C20 C21 C26 C31 -113.9(9) . . . . ?
C20 C21 C26 C27 66.6(12) . . . . ?
C72 O6 C69 C70 32.4(7) . . . . ?
C72 C71 C70 C69 8.0(8) . . . . ?
C41 C40 C39 C38 -166.5(7) . . . . ?
C41 C46 C47 C48 -175.4(7) . . . . ?
C41 C46 C51 C50 174.2(7) . . . . ?
C36 O3 C33 C34 -2.3(9) . . . . ?
C6 N2 C9 C8 0.3(8) . . . . ?
C6 C5 C4 N1 -4.9(12) . . . . ?
C6 C5 C4 C3 168.0(7) . . . . ?
C6 C5 C10 C11 -59.0(10) . . . . ?
C6 C5 C10 C15 117.7(9) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C11 C10 C15 C14 2.4(14) . . . . ?
C11 C12 C13 C14 2.6(14) . . . . ?
C11 C12 C13 C16 -174.9(9) . . . . ?
C62 C63 C64 C65 2.8(13) . . . . ?
C5 C6 C7 C8 -179.9(7) . . . . ?
C5 C10 C15 C14 -174.4(9) . . . . ?
C56 N7 C53 C54 -0.1(9) . . . . ?
C56 C55 C54 C53 1.8(9) . . . . ?
C58 N8 C61 C60 0.2(9) . . . . ?
C58 C59 C60 C61 -2.1(9) . . . . ?
C7 C6 C5 C4 175.5(7) . . . . ?
C7 C6 C5 C10 -6.8(10) . . . . ?
C4 N1 C1 C2 1.5(9) . . . . ?
C4 C3 C2 C1 -0.2(9) . . . . ?
C4 C5 C10 C11 119.0(8) . . . . ?
C4 C5 C10 C15 -64.3(10) . . . . ?
C39 C40 C41 C42 163.1(7) . . . . ?
C39 C40 C41 C46 -9.5(10) . . . . ?
C39 C38 C37 N5 0.5(9) . . . . ?
C57 C62 C67 C66 177.3(8) . . . . ?
C57 C56 C55 C54 167.8(7) . . . . ?
C47 C46 C51 C50 -0.6(12) . . . . ?
C47 C48 C49 C50 -1.0(12) . . . . ?
C47 C48 C49 C52 177.8(8) . . . . ?
C69 O6 C72 C71 -27.0(7) . . . . ?
C25 N4 C22 C23 0.2(7) . . . . ?
C25 N4 C22 C21 -173.4(7) . . . . ?
C9 N2 C6 C5 179.8(7) . . . . ?
C9 N2 C6 C7 -0.3(7) . . . . ?
C70 C71 C72 O6 11.0(8) . . . . ?
C19 C20 C21 C22 165.1(7) . . . . ?
C19 C20 C21 C26 -10.7(11) . . . . ?
C19 C18 C17 N3 -0.6(9) . . . . ?
C51 C46 C47 C48 -0.4(11) . . . . ?
C51 C50 C49 C48 0.0(12) . . . . ?
C51 C50 C49 C52 -178.9(8) . . . . ?
C55 C56 C57 C62 14.5(11) . . . . ?
C55 C56 C57 C58 -161.0(7) . . . . ?
C31 C30 C29 C32 178.5(11) . . . . ?
C31 C30 C29 C28 -4.6(17) . . . . ?
C31 C26 C27 C28 -0.7(19) . . . . ?
C37 N5 C40 C41 167.0(6) . . . . ?
C37 N5 C40 C39 -2.9(7) . . . . ?
C65 C66 C67 C62 2.3(16) . . . . ?
C10 C11 C12 C13 -1.7(13) . . . . ?
C10 C5 C4 N1 177.4(6) . . . . ?
C10 C5 C4 C3 -9.7(11) . . . . ?
C10 C15 C14 C13 -1.5(16) . . . . ?
C12 C11 C10 C5 175.9(7) . . . . ?
C12 C11 C10 C15 -0.8(12) . . . . ?
C53 N7 C56 C57 -169.0(7) . . . . ?
C53 N7 C56 C55 1.2(8) . . . . ?
C64 C63 C62 C57 -179.8(7) . . . . ?
C64 C63 C62 C67 -3.2(12) . . . . ?
C1 N1 C4 C3 -1.6(8) . . . . ?
C1 N1 C4 C5 172.3(7) . . . . ?
C60 C59 C58 N8 2.3(8) . . . . ?
C60 C59 C58 C57 -168.3(7) . . . . ?
C23 C22 C21 C20 -166.1(7) . . . . ?
C23 C22 C21 C26 9.8(10) . . . . ?
C49 C48 C47 C46 1.3(12) . . . . ?
C49 C50 C51 C46 0.8(13) . . . . ?
C30 C31 C26 C21 -179.2(8) . . . . ?
C30 C31 C26 C27 0.4(14) . . . . ?
C30 C29 C28 C27 4(2) . . . . ?
C33 O3 C36 C35A 27.6(10) . . . . ?
C33 O3 C36 C35B 3.2(15) . . . . ?
C33 C34 C35B C36 2(3) . . . . ?
C21 C22 C23 C24 172.5(7) . . . . ?
C21 C20 C19 C18 -171.8(7) . . . . ?
C21 C26 C27 C28 178.9(13) . . . . ?
C26 C31 C30 C29 2.4(15) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C17 N3 C20 C19 -2.0(8) . . . . ?
C17 N3 C20 C21 171.9(7) . . . . ?
C61 N8 C58 C59 -1.6(8) . . . . ?
C61 N8 C58 C57 169.1(7) . . . . ?
C15 C14 C13 C12 -1.0(16) . . . . ?
C15 C14 C13 C16 176.4(10) . . . . ?
C67 C66 C65 C64 -2.7(15) . . . . ?
C67 C66 C65 C68 178.5(9) . . . . ?
C67 C62 C57 C56 -85.4(10) . . . . ?
C67 C62 C57 C58 90.5(9) . . . . ?
C76 O7 C73 C74 4.3(10) . . . . ?
C2 C3 C4 N1 1.1(9) . . . . ?
C2 C3 C4 C5 -172.8(7) . . . . ?
C73 O7 C76 C75 20.7(10) . . . . ?
C73 C74 C75 C76 38.6(10) . . . . ?
C68 C65 C64 C63 179.0(8) . . . . ?
C75 C74 C73 O7 -26.8(10) . . . . ?
C35A C36 C35B C34 -94(4) . . . . ?
C32 C29 C28 C27 -178.8(15) . . . . ?
C77 C78 C79 C79 -49(4) . . . 2_575 ?
O8 C77 C78 C79 73(3) . . . . ?
O9 C83 C82 C81 31.5 . . . . ?
O9 C83 C82 C101 17.5(15) . . . . ?
O9 C83 C100 C100 -90(28) . . . 2_556 ?
O9 C83 C101 C82 -158.2(18) . . . . ?
O9 C83 C101 C81 177(4) . . . . ?
O9 C83 C101 C80 -14(3) . . . . ?
O9 C80 C101 C83 12(3) . . . . ?
O9 C80 C101 C82 100(6) . . . . ?
O9 C80 C101 C81 -179(4) . . . . ?
C83 O9 C80 C81 -12.4 . . . . ?
C83 O9 C80 C101 -12(3) . . . . ?
C83 O9 C100 C100 172(4) . . . 2_556 ?
C83 O9 C101 C82 18.5(15) . . . . ?
C83 O9 C101 C81 -21(32) . . . . ?
C83 O9 C101 C80 169(3) . . . . ?
C83 C82 C81 C80 -37.4 . . . . ?
C83 C82 C81 C101 -21(2) . . . . ?
C83 C82 C101 O9 -18.4(15) . . . . ?
C83 C82 C101 C81 157(2) . . . . ?
C83 C82 C101 C80 -111(6) . . . . ?
C82 C83 C100 O9 -99(5) . . . . ?
C82 C83 C100 C100 170(23) . . . 2_556 ?
C82 C83 C101 O9 158.2(18) . . . . ?
C82 C83 C101 C81 -25(3) . . . . ?
C82 C83 C101 C80 144(5) . . . . ?
C82 C81 C80 O9 31.5 . . . . ?
C82 C81 C80 C101 30(4) . . . . ?
C82 C81 C101 O9 41(32) . . . . ?
C82 C81 C101 C83 22(2) . . . . ?
C82 C81 C101 C80 -149(4) . . . . ?
C81 C82 C101 O9 -175(4) . . . . ?
C81 C82 C101 C83 -157(2) . . . . ?
C81 C82 C101 C80 92(6) . . . . ?
C81 C80 C101 O9 179(4) . . . . ?
C81 C80 C101 C83 -169(7) . . . . ?
C81 C80 C101 C82 -81(6) . . . . ?
C80 O9 C83 C82 -12.4 . . . . ?
C80 O9 C83 C100 -170(3) . . . . ?
C80 O9 C83 C101 6.9(17) . . . . ?
C80 O9 C100 C83 15(5) . . . . ?
C80 O9 C100 C100 -173(2) . . . 2_556 ?
C80 O9 C101 C83 -169(3) . . . . ?
C80 O9 C101 C82 -150(4) . . . . ?
C80 O9 C101 C81 171(35) . . . . ?
C80 C81 C101 O9 -170(36) . . . . ?
C80 C81 C101 C83 170(6) . . . . ?
C80 C81 C101 C82 149(4) . . . . ?
C100 O9 C83 C82 158(3) . . . . ?
C100 O9 C83 C101 177(3) . . . . ?
C100 O9 C80 C81 -21(3) . . . . ?
C100 O9 C80 C101 -20(4) . . . . ?
C100 O9 C101 C83 -1.6(17) . . . . ?
C100 O9 C101 C82 17(2) . . . . ?
C100 O9 C101 C81 -22(33) . . . . ?
C100 O9 C101 C80 167(3) . . . . ?
C100 C83 C82 C81 125(6) . . . . ?
C100 C83 C82 C101 111(6) . . . . ?
C100 C83 C101 O9 3(4) . . . . ?
C100 C83 C101 C82 -155(4) . . . . ?
C100 C83 C101 C81 -179(5) . . . . ?
C100 C83 C101 C80 -11(6) . . . . ?
C101 O9 C83 C82 -19.3(17) . . . . ?
C101 O9 C83 C100 -177(3) . . . . ?
C101 O9 C80 C81 -1(3) . . . . ?
C101 O9 C100 C83 3(3) . . . . ?
C101 O9 C100 C100 175(2) . . . 2_556 ?
C101 C83 C82 C81 14.1(15) . . . . ?
C101 C83 C100 O9 -3(3) . . . . ?
C101 C83 C100 C100 -93(28) . . . 2_556 ?
C101 C82 C81 C80 -16(2) . . . . ?
C101 C81 C80 O9 1(4) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1295SF
_database_code_depnum_ccdc_archive 'CCDC 1526405'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H44 N6 O2 U, C4 O, C3'
_chemical_formula_sum            'C56 H73 N6 O3 U'
_chemical_formula_weight         1116.23
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3522(6)
_cell_length_b                   26.9204(16)
_cell_length_c                   18.8537(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.9630(10)
_cell_angle_gamma                90
_cell_volume                     4625.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.546
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0397 after correction.
The Ratio of minimum to maximum transmission is 0.5790.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.478
_diffrn_reflns_theta_min         1.513
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10844
_reflns_number_total             13066
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.650
_refine_diff_density_min         -5.477
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         13066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²+32.4491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C37(H37), C17(H17), C18(H18), C39(H39), C31(H31), C1(H1),
 C26(H26), C16(H16), C20(H20), C3(H3), C25(H25), C21(H21), C19(H19), C27(H27),
 C34(H34), C9(H9), C2(H2), C12(H12)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C11(H11A,H11B,
 H11C), C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C43(H43A,
 H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4182(5) 0.70258(17) 0.3550(3) 0.0263(10) Uani 1 1 d . . . . .
N3 N 0.6738(5) 0.85638(17) 0.4562(3) 0.0251(9) Uani 1 1 d . . . . .
N5 N 0.4233(5) 0.78574(16) 0.4694(2) 0.0228(9) Uani 1 1 d . . . . .
N4 N 0.8362(5) 0.80288(16) 0.3706(3) 0.0238(9) Uani 1 1 d . . . . .
C38 C 0.3014(6) 0.8144(2) 0.4515(3) 0.0249(11) Uani 1 1 d . . . . .
H38 H 0.2840 0.8318 0.4066 0.030 Uiso 1 1 calc R . . . .
N6 N 0.1326(5) 0.8025(2) 0.6071(3) 0.0331(11) Uani 1 1 d . . . . .
N2 N 0.6142(5) 0.73719(17) 0.2695(3) 0.0264(10) Uani 1 1 d . . . . .
C24 C 0.4654(6) 0.6563(2) 0.3346(3) 0.0275(11) Uani 1 1 d . . . . .
C4 C 0.7247(6) 0.89703(19) 0.4226(3) 0.0226(10) Uani 1 1 d . . . . .
C28 C 0.5988(6) 0.5963(2) 0.2730(3) 0.0307(12) Uani 1 1 d . . . . .
C15 C 0.8716(6) 0.8504(2) 0.3498(3) 0.0231(10) Uani 1 1 d . . . . .
C40 C 0.2021(6) 0.8196(2) 0.4941(3) 0.0259(11) Uani 1 1 d . . . . .
H40 H 0.1164 0.8390 0.4774 0.031 Uiso 1 1 calc R . . . .
C7 C 0.9785(6) 0.9692(2) 0.3808(3) 0.0296(12) Uani 1 1 d . . . . .
C37 C 0.4443(6) 0.7626(2) 0.5345(3) 0.0278(12) Uani 1 1 d . . . . .
H37 H 0.5274 0.7415 0.5482 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0228(6) 0.7970(2) 0.3114(3) 0.0284(12) Uani 1 1 d . . . . .
H17 H 1.0972 0.7827 0.2910 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5650(6) 0.6491(2) 0.2901(3) 0.0263(11) Uani 1 1 d . . . . .
C6 C 0.8581(6) 0.94228(19) 0.3427(3) 0.0243(11) Uani 1 1 d . . . . .
C22 C 0.6310(6) 0.6872(2) 0.2573(3) 0.0241(11) Uani 1 1 d . . . . .
C8 C 1.0737(7) 0.9502(2) 0.4511(4) 0.0377(15) Uani 1 1 d . . . . .
H8A H 1.0113 0.9376 0.4824 0.057 Uiso 1 1 calc GR . . . .
H8B H 1.1350 0.9773 0.4759 0.057 Uiso 1 1 calc GR . . . .
H8C H 1.1364 0.9233 0.4404 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.9278(5) 0.7720(2) 0.3472(3) 0.0255(11) Uani 1 1 d . . . . .
H18 H 0.9285 0.7370 0.3541 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8137(5) 0.8941(2) 0.3722(3) 0.0232(10) Uani 1 1 d . . . . .
C39 C 0.3545(6) 0.7673(2) 0.5819(3) 0.0280(12) Uani 1 1 d . . . . .
H39 H 0.3783 0.7510 0.6278 0.034 Uiso 1 1 calc R . . . .
C31 C 0.7505(8) 0.5237(3) 0.3012(5) 0.0507(19) Uani 1 1 d . . . . .
H31 H 0.8298 0.5069 0.3323 0.061 Uiso 1 1 calc R . . . .
C41 C 0.2259(6) 0.7964(2) 0.5628(3) 0.0267(11) Uani 1 1 d . . . . .
C1 C 0.6151(6) 0.8760(2) 0.5087(3) 0.0285(12) Uani 1 1 d . . . . .
H1 H 0.5728 0.8568 0.5411 0.034 Uiso 1 1 calc R . . . .
C36 C 0.3890(7) 0.5974(2) 0.1613(4) 0.0366(14) Uani 1 1 d . . . . .
H36A H 0.3107 0.6028 0.1874 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.3525 0.5762 0.1189 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.4203 0.6294 0.1452 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.7165(7) 0.5719(2) 0.3191(4) 0.0406(15) Uani 1 1 d . . . . .
C26 C 0.2829(8) 0.6408(3) 0.3914(4) 0.0453(18) Uani 1 1 d . . . . .
H26 H 0.2109 0.6250 0.4121 0.054 Uiso 1 1 calc R . . . .
C33 C 0.7152(10) 0.4476(3) 0.2206(6) 0.071(3) Uani 1 1 d . . . . .
H33A H 0.8153 0.4480 0.2128 0.107 Uiso 1 1 calc GR . . . .
H33B H 0.6472 0.4363 0.1761 0.107 Uiso 1 1 calc GR . . . .
H33C H 0.7105 0.4248 0.2606 0.107 Uiso 1 1 calc GR . . . .
C16 C 0.9865(6) 0.8465(2) 0.3119(3) 0.0264(11) Uani 1 1 d . . . . .
H16 H 1.0299 0.8730 0.2910 0.032 Uiso 1 1 calc R . . . .
C20 C 0.7321(6) 0.7285(2) 0.1772(3) 0.0306(12) Uani 1 1 d . . . . .
H20 H 0.7798 0.7370 0.1394 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6908(6) 0.9417(2) 0.4555(3) 0.0287(12) Uani 1 1 d . . . . .
H3 H 0.7111 0.9745 0.4421 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9722(8) 1.0815(3) 0.2571(5) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.9047 1.1071 0.2670 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.9637 1.0789 0.2045 0.081 Uiso 1 1 calc GR . . . .
H11C H 1.0730 1.0906 0.2809 0.081 Uiso 1 1 calc GR . . . .
C35 C 0.5171(7) 0.5725(2) 0.2111(3) 0.0320(13) Uani 1 1 d . . . . .
C25 C 0.3829(8) 0.6183(2) 0.3592(4) 0.0406(16) Uani 1 1 d . . . . .
H25 H 0.3951 0.5836 0.3542 0.049 Uiso 1 1 calc R . . . .
C21 C 0.7053(6) 0.6812(2) 0.1997(3) 0.0288(12) Uani 1 1 d . . . . .
H21 H 0.7313 0.6507 0.1805 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6747(6) 0.7613(2) 0.2214(3) 0.0284(12) Uani 1 1 d . . . . .
H19 H 0.6782 0.7965 0.2176 0.034 Uiso 1 1 calc R . . . .
C27 C 0.3084(6) 0.6924(2) 0.3877(3) 0.0323(13) Uani 1 1 d . . . . .
H27 H 0.2539 0.7171 0.4062 0.039 Uiso 1 1 calc R . . . .
C34 C 0.5562(8) 0.5241(2) 0.1960(4) 0.0398(15) Uani 1 1 d . . . . .
H34 H 0.5007 0.5076 0.1542 0.048 Uiso 1 1 calc R . . . .
C9 C 1.0130(6) 1.0141(2) 0.3522(4) 0.0341(13) Uani 1 1 d . . . . .
H9 H 1.0933 1.0330 0.3787 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7772(6) 0.9594(2) 0.2752(3) 0.0298(12) Uani 1 1 d . . . . .
C2 C 0.6234(6) 0.9286(2) 0.5104(3) 0.0325(13) Uani 1 1 d . . . . .
H2 H 0.5893 0.9503 0.5428 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8172(7) 1.0042(2) 0.2484(4) 0.0367(14) Uani 1 1 d . . . . .
H12 H 0.7630 1.0159 0.2027 0.044 Uiso 1 1 calc R . . . .
C42 C 0.1647(8) 0.7811(3) 0.6798(4) 0.0436(16) Uani 1 1 d . . . . .
H42A H 0.1592 0.7448 0.6762 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.0929 0.7931 0.7065 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.2635 0.7910 0.7056 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.9339(7) 1.0321(2) 0.2864(4) 0.0370(14) Uani 1 1 d . . . . .
C32 C 0.6728(8) 0.4995(3) 0.2397(5) 0.0469(18) Uani 1 1 d . . . . .
C14 C 0.6501(7) 0.9295(3) 0.2322(4) 0.0403(15) Uani 1 1 d . . . . .
H14A H 0.6875 0.9034 0.2049 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.5843 0.9514 0.1982 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.5962 0.9143 0.2656 0.060 Uiso 1 1 calc GR . . . .
C30 C 0.8056(8) 0.5973(3) 0.3854(4) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.8523 0.6270 0.3707 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.8813 0.5745 0.4113 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.7413 0.6070 0.4176 0.083 Uiso 1 1 calc GR . . . .
C43 C -0.0006(8) 0.8317(3) 0.5831(4) 0.055(2) Uani 1 1 d . . . . .
H43A H 0.0255 0.8661 0.5751 0.082 Uiso 1 1 calc GR . . . .
H43B H -0.0585 0.8306 0.6204 0.082 Uiso 1 1 calc GR . . . .
H43C H -0.0585 0.8178 0.5376 0.082 Uiso 1 1 calc GR . . . .
U1 U 0.59103(2) 0.77689(2) 0.38468(2) 0.02174(5) Uani 1 1 d . . . . .
O1 O 0.4793(4) 0.81934(14) 0.3244(2) 0.0269(8) Uani 1 1 d . . . . .
O2 O 0.6951(4) 0.73498(14) 0.4476(2) 0.0275(8) Uani 1 1 d . . . . .
C46 C -0.1289(18) 0.6532(6) 0.5871(9) 0.127(5) Uiso 1 1 d . . . . .
C44 C 0.157(2) 0.6511(7) 0.5750(10) 0.141(6) Uiso 1 1 d . . . . .
C47 C -0.055(3) 0.6029(8) 0.6081(11) 0.174(8) Uiso 1 1 d . . . . .
O3 O 0.103(2) 0.6110(8) 0.6007(11) 0.272(9) Uiso 1 1 d . . . . .
C45 C -0.017(2) 0.6762(7) 0.5515(10) 0.141(6) Uiso 1 1 d . . . . .
C49 C 0.370(4) 0.5234(14) 0.523(2) 0.307(17) Uiso 1 1 d . . . . .
C48 C 0.228(3) 0.5116(11) 0.4828(16) 0.242(12) Uiso 1 1 d . . . . .
C50 C 0.423(2) 0.4901(8) 0.4748(11) 0.165(7) Uiso 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
N1 C24 1.403(7) . ?
N1 C27 1.339(7) . ?
N1 U1 2.554(4) . ?
N3 C4 1.401(7) . ?
N3 C1 1.343(7) . ?
N3 U1 2.556(4) . ?
N5 C38 1.354(7) . ?
N5 C37 1.351(7) . ?
N5 U1 2.489(4) . ?
N4 C15 1.399(7) . ?
N4 C18 1.337(7) . ?
N4 U1 2.468(4) . ?
C38 H38 0.9500 . ?
C38 C40 1.365(8) . ?
N6 C41 1.346(7) . ?
N6 C42 1.453(8) . ?
N6 C43 1.457(8) . ?
N2 C22 1.381(7) . ?
N2 C19 1.340(7) . ?
N2 U1 2.472(5) . ?
C24 C23 1.400(8) . ?
C24 C25 1.420(8) . ?
C4 C5 1.399(8) . ?
C4 C3 1.421(7) . ?
C28 C23 1.507(8) . ?
C28 C29 1.403(9) . ?
C28 C35 1.398(8) . ?
C15 C5 1.400(7) . ?
C15 C16 1.421(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.410(8) . ?
C7 C6 1.395(7) . ?
C7 C8 1.510(8) . ?
C7 C9 1.390(8) . ?
C37 H37 0.9500 . ?
C37 C39 1.363(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.403(8) . ?
C17 C16 1.375(8) . ?
C23 C22 1.410(8) . ?
C6 C5 1.506(7) . ?
C6 C13 1.403(8) . ?
C22 C21 1.423(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C39 C41 1.413(7) . ?
C31 H31 0.9500 . ?
C31 C29 1.396(9) . ?
C31 C32 1.386(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.418(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C35 1.503(9) . ?
C29 C30 1.504(10) . ?
C26 H26 0.9500 . ?
C26 C25 1.366(9) . ?
C26 C27 1.415(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.518(9) . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C20 C19 1.402(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.515(9) . ?
C35 C34 1.400(8) . ?
C25 H25 0.9500 . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C32 1.379(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(9) . ?
C13 C12 1.391(8) . ?
C13 C14 1.512(8) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C12 C10 1.385(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
U1 O1 1.776(4) . ?
U1 O2 1.764(4) . ?
C46 C47 1.53(2) . ?
C46 C45 1.50(2) . ?
C44 O3 1.33(2) . ?
C44 C45 1.72(2) . ?
C47 O3 1.52(2) . ?
C49 C48 1.41(4) . ?
C49 C50 1.44(4) . ?
C49 C50 1.96(4) 3_666 ?
C48 C50 1.95(4) . ?
C50 C49 1.96(4) 3_666 ?
C50 C50 1.63(4) 3_666 ?

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
C24 N1 U1 122.2(3) . . ?
C27 N1 C24 105.4(5) . . ?
C27 N1 U1 124.9(4) . . ?
C4 N3 U1 120.6(3) . . ?
C1 N3 C4 105.3(5) . . ?
C1 N3 U1 126.3(4) . . ?
C38 N5 U1 120.7(4) . . ?
C37 N5 C38 115.6(5) . . ?
C37 N5 U1 123.7(3) . . ?
C15 N4 U1 125.0(3) . . ?
C18 N4 C15 105.5(4) . . ?
C18 N4 U1 122.6(3) . . ?
N5 C38 H38 118.0 . . ?
N5 C38 C40 123.9(5) . . ?
C40 C38 H38 118.0 . . ?
C41 N6 C42 120.8(5) . . ?
C41 N6 C43 120.0(5) . . ?
C42 N6 C43 119.2(5) . . ?
C22 N2 U1 127.2(4) . . ?
C19 N2 C22 106.1(5) . . ?
C19 N2 U1 121.3(4) . . ?
N1 C24 C25 108.8(5) . . ?
C23 C24 N1 125.5(5) . . ?
C23 C24 C25 125.3(5) . . ?
N3 C4 C3 109.4(5) . . ?
C5 C4 N3 125.3(5) . . ?
C5 C4 C3 124.7(5) . . ?
C29 C28 C23 118.8(5) . . ?
C35 C28 C23 120.6(5) . . ?
C35 C28 C29 120.6(6) . . ?
N4 C15 C5 123.5(5) . . ?
N4 C15 C16 109.1(5) . . ?
C5 C15 C16 126.9(5) . . ?
C38 C40 H40 119.8 . . ?
C38 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C6 C7 C8 121.6(5) . . ?
C9 C7 C6 118.8(6) . . ?
C9 C7 C8 119.5(5) . . ?
N5 C37 H37 117.7 . . ?
N5 C37 C39 124.6(5) . . ?
C39 C37 H37 117.7 . . ?
C18 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
C16 C17 C18 106.1(5) . . ?
C24 C23 C28 117.4(5) . . ?
C24 C23 C22 125.3(5) . . ?
C22 C23 C28 117.3(5) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 C13 120.3(5) . . ?
C13 C6 C5 118.7(5) . . ?
N2 C22 C23 123.9(5) . . ?
N2 C22 C21 109.4(5) . . ?
C23 C22 C21 126.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C18 C17 112.4(5) . . ?
N4 C18 H18 123.8 . . ?
C17 C18 H18 123.8 . . ?
C4 C5 C15 125.6(5) . . ?
C4 C5 C6 117.3(5) . . ?
C15 C5 C6 117.1(5) . . ?
C37 C39 H39 120.0 . . ?
C37 C39 C41 119.9(5) . . ?
C41 C39 H39 120.0 . . ?
C29 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C32 C31 C29 122.2(7) . . ?
N6 C41 C40 121.8(5) . . ?
N6 C41 C39 122.8(5) . . ?
C40 C41 C39 115.4(5) . . ?
N3 C1 H1 123.9 . . ?
N3 C1 C2 112.3(5) . . ?
C2 C1 H1 123.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C28 C29 C30 121.0(6) . . ?
C31 C29 C28 118.4(7) . . ?
C31 C29 C30 120.6(7) . . ?
C25 C26 H26 127.1 . . ?
C25 C26 C27 105.8(6) . . ?
C27 C26 H26 127.1 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C15 C16 H16 126.6 . . ?
C17 C16 C15 106.9(5) . . ?
C17 C16 H16 126.6 . . ?
C21 C20 H20 126.9 . . ?
C21 C20 C19 106.2(5) . . ?
C19 C20 H20 126.9 . . ?
C4 C3 H3 126.4 . . ?
C2 C3 C4 107.2(5) . . ?
C2 C3 H3 126.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C28 C35 C36 121.8(5) . . ?
C28 C35 C34 118.5(6) . . ?
C34 C35 C36 119.7(6) . . ?
C24 C25 H25 126.2 . . ?
C26 C25 C24 107.6(6) . . ?
C26 C25 H25 126.2 . . ?
C22 C21 H21 126.8 . . ?
C20 C21 C22 106.4(5) . . ?
C20 C21 H21 126.8 . . ?
N2 C19 C20 111.9(5) . . ?
N2 C19 H19 124.1 . . ?
C20 C19 H19 124.1 . . ?
N1 C27 C26 112.3(6) . . ?
N1 C27 H27 123.9 . . ?
C26 C27 H27 123.9 . . ?
C35 C34 H34 118.9 . . ?
C32 C34 C35 122.2(7) . . ?
C32 C34 H34 118.9 . . ?
C7 C9 H9 119.0 . . ?
C10 C9 C7 121.9(6) . . ?
C10 C9 H9 119.0 . . ?
C6 C13 C14 120.7(5) . . ?
C12 C13 C6 118.7(6) . . ?
C12 C13 C14 120.6(6) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.8(5) . . ?
C3 C2 H2 127.1 . . ?
C13 C12 H12 119.1 . . ?
C10 C12 C13 121.7(6) . . ?
C10 C12 H12 119.1 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 C12 118.4(6) . . ?
C12 C10 C11 120.7(6) . . ?
C31 C32 C33 121.0(8) . . ?
C34 C32 C31 118.1(6) . . ?
C34 C32 C33 120.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 U1 N3 150.88(15) . . ?
N5 U1 N1 75.92(14) . . ?
N5 U1 N3 74.98(14) . . ?
N4 U1 N1 139.12(14) . . ?
N4 U1 N3 68.94(14) . . ?
N4 U1 N5 140.94(14) . . ?
N4 U1 N2 76.20(15) . . ?
N2 U1 N1 69.19(15) . . ?
N2 U1 N3 138.56(15) . . ?
N2 U1 N5 142.86(14) . . ?
O1 U1 N1 96.39(17) . . ?
O1 U1 N3 82.19(16) . . ?
O1 U1 N5 89.09(16) . . ?
O1 U1 N4 100.14(17) . . ?
O1 U1 N2 82.62(17) . . ?
O2 U1 N1 82.70(17) . . ?
O2 U1 N3 97.15(16) . . ?
O2 U1 N5 87.79(16) . . ?
O2 U1 N4 82.40(16) . . ?
O2 U1 N2 99.80(17) . . ?
O2 U1 O1 176.88(18) . . ?
C45 C46 C47 99.2(15) . . ?
O3 C44 C45 89.9(16) . . ?
O3 C47 C46 104.0(18) . . ?
C44 O3 C47 127(2) . . ?
C46 C45 C44 115.8(14) . . ?
C48 C49 C50 141(3) . 3_666 ?
C48 C49 C50 87(3) . . ?
C50 C49 C50 55(2) . 3_666 ?
C49 C48 C50 47.4(18) . . ?
C49 C50 C49 125(2) . 3_666 ?
C49 C50 C48 46.0(19) . . ?
C49 C50 C50 79(2) . 3_666 ?
C48 C50 C49 171(2) . 3_666 ?
C50 C50 C49 46.0(14) 3_666 3_666 ?
C50 C50 C48 125(2) 3_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C24 C23 C28 -178.5(5) . . . . ?
N1 C24 C23 C22 -1.6(9) . . . . ?
N1 C24 C25 C26 2.4(8) . . . . ?
N3 C4 C5 C15 -3.1(8) . . . . ?
N3 C4 C5 C6 -179.4(5) . . . . ?
N3 C4 C3 C2 1.7(6) . . . . ?
N3 C1 C2 C3 0.2(7) . . . . ?
N5 C38 C40 C41 3.0(9) . . . . ?
N5 C37 C39 C41 2.8(9) . . . . ?
N4 C15 C5 C4 6.0(8) . . . . ?
N4 C15 C5 C6 -177.7(5) . . . . ?
N4 C15 C16 C17 -1.4(6) . . . . ?
C38 N5 C37 C39 -1.6(8) . . . . ?
C38 C40 C41 N6 177.5(5) . . . . ?
C38 C40 C41 C39 -1.7(8) . . . . ?
N2 C22 C21 C20 -0.4(6) . . . . ?
C24 N1 C27 C26 1.5(7) . . . . ?
C24 C23 C22 N2 5.2(9) . . . . ?
C24 C23 C22 C21 -164.9(5) . . . . ?
C4 N3 C1 C2 0.9(6) . . . . ?
C4 C3 C2 C1 -1.1(6) . . . . ?
C28 C23 C22 N2 -177.9(5) . . . . ?
C28 C23 C22 C21 12.0(8) . . . . ?
C28 C35 C34 C32 -0.5(10) . . . . ?
C15 N4 C18 C17 -0.1(6) . . . . ?
C7 C6 C5 C4 83.9(7) . . . . ?
C7 C6 C5 C15 -92.8(6) . . . . ?
C7 C6 C13 C12 -1.6(9) . . . . ?
C7 C6 C13 C14 177.7(6) . . . . ?
C7 C9 C10 C11 178.9(6) . . . . ?
C7 C9 C10 C12 -0.1(10) . . . . ?
C37 N5 C38 C40 -1.3(8) . . . . ?
C37 C39 C41 N6 179.9(6) . . . . ?
C37 C39 C41 C40 -1.0(8) . . . . ?
C23 C24 C25 C26 -170.8(6) . . . . ?
C23 C28 C29 C31 -177.6(6) . . . . ?
C23 C28 C29 C30 1.5(10) . . . . ?
C23 C28 C35 C36 -2.8(9) . . . . ?
C23 C28 C35 C34 177.6(5) . . . . ?
C23 C22 C21 C20 170.9(5) . . . . ?
C6 C7 C9 C10 -1.6(9) . . . . ?
C6 C13 C12 C10 -0.2(9) . . . . ?
C22 N2 C19 C20 -0.2(6) . . . . ?
C8 C7 C6 C5 3.1(9) . . . . ?
C8 C7 C6 C13 -176.0(6) . . . . ?
C8 C7 C9 C10 176.9(6) . . . . ?
C18 N4 C15 C5 -171.4(5) . . . . ?
C18 N4 C15 C16 0.9(6) . . . . ?
C18 C17 C16 C15 1.3(6) . . . . ?
C5 C4 C3 C2 -169.6(5) . . . . ?
C5 C15 C16 C17 170.6(5) . . . . ?
C5 C6 C13 C12 179.3(5) . . . . ?
C5 C6 C13 C14 -1.4(8) . . . . ?
C1 N3 C4 C5 169.7(5) . . . . ?
C1 N3 C4 C3 -1.5(6) . . . . ?
C36 C35 C34 C32 179.9(6) . . . . ?
C29 C28 C23 C24 -90.6(7) . . . . ?
C29 C28 C23 C22 92.3(7) . . . . ?
C29 C28 C35 C36 179.1(6) . . . . ?
C29 C28 C35 C34 -0.5(9) . . . . ?
C29 C31 C32 C33 178.2(7) . . . . ?
C29 C31 C32 C34 -1.3(11) . . . . ?
C16 C15 C5 C4 -165.0(5) . . . . ?
C16 C15 C5 C6 11.3(8) . . . . ?
C16 C17 C18 N4 -0.8(7) . . . . ?
C3 C4 C5 C15 166.9(5) . . . . ?
C3 C4 C5 C6 -9.4(8) . . . . ?
C35 C28 C23 C24 91.3(7) . . . . ?
C35 C28 C23 C22 -85.9(7) . . . . ?
C35 C28 C29 C31 0.5(10) . . . . ?
C35 C28 C29 C30 179.6(7) . . . . ?
C35 C34 C32 C31 1.3(10) . . . . ?
C35 C34 C32 C33 -178.2(7) . . . . ?
C25 C24 C23 C28 -6.4(9) . . . . ?
C25 C24 C23 C22 170.5(6) . . . . ?
C25 C26 C27 N1 0.0(9) . . . . ?
C21 C20 C19 N2 0.0(6) . . . . ?
C19 N2 C22 C23 -171.2(5) . . . . ?
C19 N2 C22 C21 0.3(6) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C27 N1 C24 C23 170.9(6) . . . . ?
C27 N1 C24 C25 -2.4(7) . . . . ?
C27 C26 C25 C24 -1.5(8) . . . . ?
C9 C7 C6 C5 -178.4(5) . . . . ?
C9 C7 C6 C13 2.4(9) . . . . ?
C13 C6 C5 C4 -97.0(6) . . . . ?
C13 C6 C5 C15 86.4(6) . . . . ?
C13 C12 C10 C11 -178.0(6) . . . . ?
C13 C12 C10 C9 1.0(10) . . . . ?
C42 N6 C41 C40 -175.6(6) . . . . ?
C42 N6 C41 C39 3.5(9) . . . . ?
C32 C31 C29 C28 0.4(11) . . . . ?
C32 C31 C29 C30 -178.7(7) . . . . ?
C14 C13 C12 C10 -179.5(6) . . . . ?
C43 N6 C41 C40 3.0(9) . . . . ?
C43 N6 C41 C39 -177.9(6) . . . . ?
U1 N1 C24 C23 -38.1(8) . . . . ?
U1 N1 C24 C25 148.6(4) . . . . ?
U1 N1 C27 C26 -148.5(5) . . . . ?
U1 N3 C4 C5 -39.3(7) . . . . ?
U1 N3 C4 C3 149.5(4) . . . . ?
U1 N3 C1 C2 -147.9(4) . . . . ?
U1 N5 C38 C40 177.7(4) . . . . ?
U1 N5 C37 C39 179.4(4) . . . . ?
U1 N4 C15 C5 37.5(7) . . . . ?
U1 N4 C15 C16 -150.1(4) . . . . ?
U1 N4 C18 C17 151.8(4) . . . . ?
U1 N2 C22 C23 35.0(7) . . . . ?
U1 N2 C22 C21 -153.4(4) . . . . ?
U1 N2 C19 C20 155.5(4) . . . . ?
C46 C47 O3 C44 -6(3) . . . . ?
C47 C46 C45 C44 -21.3(19) . . . . ?
O3 C44 C45 C46 17(2) . . . . ?
C45 C46 C47 O3 15.4(19) . . . . ?
C45 C44 O3 C47 -6(3) . . . . ?
C48 C49 C50 C49 178(3) . . . 3_666 ?
C48 C49 C50 C50 178(3) . . . 3_666 ?
C50 C49 C48 C50 3(3) 3_666 . . . ?
C50 C49 C50 C49 0.005(4) 3_666 . . 3_666 ?
C50 C49 C50 C48 -178(3) 3_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1113SF
_database_code_depnum_ccdc_archive 'CCDC 1526403'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C36 H34 N4 O5 U), C4 O, 1.4(C5)'
_chemical_formula_sum            'C90 H78 N8 O11 U2'
_chemical_formula_weight         1923.66
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5004(7)
_cell_length_b                   16.3863(8)
_cell_length_c                   16.7499(9)
_cell_angle_alpha                99.0510(10)
_cell_angle_beta                 103.8570(10)
_cell_angle_gamma                98.0330(10)
_cell_volume                     3750.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.429
_cell_measurement_theta_min      2.258
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.384
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0405 after correction.
The Ratio of minimum to maximum transmission is 0.7725.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41352
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12380
_reflns_number_total             17045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.230
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         17045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C70(H70A,H70B), C69(H69A,H69B), C34(H34A,H34B), C33(H33A,
 H33B), C36(H36A,H36B), C71(H71A,H71B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C18(H18), C2(H2), C1(H1), C23(H23), C58(H58), C48(H48), C50(H50),
 C59(H59), C54(H54), C67(H67), C22(H22), C53(H53), C64(H64), C27(H27), C16(H16),
  C51(H51), C37(H37), C3(H3), C39(H39), C38(H38), C17(H17), C57(H57), C32(H32),
 C11(H11), C55(H55), C63(H63), C43(H43), C65(H65), C7(H7), C28(H28), C31(H31),
 C30(H30), C14(H14), C10(H10), C13(H13), C47(H47), C44(H44), C15(H15), C8(H8)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C68(H68A,H68B,H68C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.84038(2) 0.47735(2) 0.81227(2) 0.02353(6) Uani 1 1 d . . . . .
U1 U 0.23654(2) 0.51315(2) 0.63026(2) 0.02601(7) Uani 1 1 d . . . . .
O3 O 0.1636(2) 0.4338(2) 0.4857(2) 0.0276(9) Uani 1 1 d . . . . .
O10 O 0.9881(3) 0.4191(2) 0.8364(2) 0.0254(8) Uani 1 1 d . . . . .
O1 O 0.3461(3) 0.4978(3) 0.6079(2) 0.0331(9) Uani 1 1 d . . . . .
O6 O 0.8215(3) 0.4275(2) 0.8944(2) 0.0322(9) Uani 1 1 d . . . . .
O7 O 0.8736(3) 0.5165(2) 0.7291(2) 0.0306(9) Uani 1 1 d . . . . .
N2 N 0.3360(3) 0.6483(3) 0.7097(3) 0.0312(11) Uani 1 1 d . . . . .
N7 N 0.6779(3) 0.4808(3) 0.7167(3) 0.0258(10) Uani 1 1 d . . . . .
N5 N 0.9696(3) 0.6040(3) 0.8931(3) 0.0284(11) Uani 1 1 d . . . . .
N1 N 0.2028(3) 0.6312(3) 0.5514(3) 0.0283(11) Uani 1 1 d . . . . .
N8 N 0.7749(3) 0.3352(3) 0.7245(3) 0.0290(11) Uani 1 1 d . . . . .
O9 O 0.8925(4) 1.0708(3) 0.9332(3) 0.0509(12) Uani 1 1 d . . . . .
C72 C 1.0430(4) 0.4043(4) 0.7733(3) 0.0335(14) Uani 1 1 d . . . . .
H72A H 1.0908 0.4551 0.7767 0.040 Uiso 1 1 calc R . . . .
H72B H 0.9992 0.3882 0.7158 0.040 Uiso 1 1 calc R . . . .
N6 N 0.7737(3) 0.5823(3) 0.8934(3) 0.0248(10) Uani 1 1 d . . . . .
O8 O 0.3358(3) 0.1735(3) 0.3235(3) 0.0533(13) Uani 1 1 d . . . . .
N3 N 0.2818(3) 0.5004(3) 0.7796(3) 0.0319(11) Uani 1 1 d . . . . .
O4 O 0.6371(4) 0.2055(3) 0.9345(3) 0.0570(14) Uani 1 1 d . . . . .
C5 C 0.2302(4) 0.7492(4) 0.6725(3) 0.0275(12) Uani 1 1 d . . . . .
C40 C 0.9596(4) 0.6888(4) 0.9036(3) 0.0279(12) Uani 1 1 d . . . . .
O5 O 0.1444(4) 1.0554(3) 0.8148(3) 0.0565(14) Uani 1 1 d . . . . .
N4 N 0.2205(3) 0.3627(3) 0.6454(3) 0.0310(11) Uani 1 1 d . . . . .
C70 C 1.1164(5) 0.3514(5) 0.8891(4) 0.057(2) Uani 1 1 d . . . . .
H70A H 1.1783 0.3916 0.9133 0.069 Uiso 1 1 calc R . . . .
H70B H 1.1220 0.2988 0.9105 0.069 Uiso 1 1 calc R . . . .
C69 C 1.0342(4) 0.3885(4) 0.9113(3) 0.0330(14) Uani 1 1 d . . . . .
H69A H 0.9879 0.3453 0.9240 0.040 Uiso 1 1 calc R . . . .
H69B H 1.0586 0.4353 0.9606 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6866(4) 0.5565(4) 0.9057(3) 0.0331(14) Uani 1 1 d . . . . .
H52 H 0.6605 0.4998 0.9051 0.040 Uiso 1 1 calc R . . . .
C34 C 0.0624(4) 0.4145(4) 0.4371(4) 0.0356(14) Uani 1 1 d . . . . .
H34A H 0.0441 0.4629 0.4124 0.043 Uiso 1 1 calc R . . . .
H34B H 0.0196 0.4007 0.4729 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3468(4) 0.4516(4) 0.8147(3) 0.0299(13) Uani 1 1 d . . . . .
C41 C 0.8731(4) 0.7182(4) 0.9029(3) 0.0279(12) Uani 1 1 d . . . . .
C18 C 0.3878(4) 0.4883(4) 0.9017(3) 0.0355(14) Uani 1 1 d . . . . .
H18 H 0.4355 0.4691 0.9400 0.043 Uiso 1 1 calc R . . . .
C21 C 0.4314(4) 0.3311(4) 0.8158(3) 0.0280(12) Uani 1 1 d . . . . .
C2 C 0.4433(4) 0.7313(4) 0.8243(4) 0.0391(15) Uani 1 1 d . . . . .
H2 H 0.4993 0.7501 0.8704 0.047 Uiso 1 1 calc R . . . .
C1 C 0.4197(4) 0.6536(4) 0.7674(4) 0.0351(14) Uani 1 1 d . . . . .
H1 H 0.4578 0.6109 0.7696 0.042 Uiso 1 1 calc R . . . .
C60 C 0.6985(4) 0.3000(4) 0.6533(3) 0.0291(13) Uani 1 1 d . . . . .
C49 C 0.7855(4) 0.6684(4) 0.9011(3) 0.0273(12) Uani 1 1 d . . . . .
C42 C 0.8774(4) 0.8114(4) 0.9091(3) 0.0315(13) Uani 1 1 d . . . . .
C23 C 0.4898(5) 0.2514(4) 0.9206(4) 0.0460(17) Uani 1 1 d . . . . .
H23 H 0.4808 0.2250 0.9655 0.055 Uiso 1 1 calc R . . . .
C58 C 0.7712(5) 0.1939(4) 0.6902(4) 0.0416(16) Uani 1 1 d . . . . .
H58 H 0.7885 0.1403 0.6921 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8549(4) 0.8596(4) 0.9757(4) 0.0380(15) Uani 1 1 d . . . . .
H48 H 0.8360 0.8331 1.0173 0.046 Uiso 1 1 calc R . . . .
C50 C 0.7004(4) 0.6947(4) 0.9158(3) 0.0320(14) Uani 1 1 d . . . . .
H50 H 0.6882 0.7505 0.9218 0.038 Uiso 1 1 calc R . . . .
C59 C 0.6960(4) 0.2127(4) 0.6322(4) 0.0370(15) Uani 1 1 d . . . . .
H59 H 0.6510 0.1741 0.5866 0.044 Uiso 1 1 calc R . . . .
C54 C 0.5718(4) 0.5503(4) 0.6422(3) 0.0316(13) Uani 1 1 d . . . . .
H54 H 0.5397 0.5948 0.6279 0.038 Uiso 1 1 calc R . . . .
C67 C 0.5077(5) 0.2322(4) 0.3893(4) 0.0390(15) Uani 1 1 d . . . . .
H67 H 0.5250 0.2181 0.3383 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1857(4) 0.7079(4) 0.5898(3) 0.0294(13) Uani 1 1 d . . . . .
C22 C 0.4200(5) 0.2929(4) 0.8817(4) 0.0409(16) Uani 1 1 d . . . . .
H22 H 0.3635 0.2952 0.9007 0.049 Uiso 1 1 calc R . . . .
C53 C 0.6469(4) 0.5536(4) 0.7146(3) 0.0281(12) Uani 1 1 d . . . . .
H53 H 0.6727 0.6025 0.7574 0.034 Uiso 1 1 calc R . . . .
C64 C 0.4582(4) 0.2776(4) 0.5376(4) 0.0399(16) Uani 1 1 d . . . . .
H64 H 0.4409 0.2932 0.5883 0.048 Uiso 1 1 calc R . . . .
C4 C 0.3046(4) 0.7229(4) 0.7277(4) 0.0294(13) Uani 1 1 d . . . . .
C27 C 0.5857(5) 0.2890(5) 0.8295(4) 0.0460(17) Uani 1 1 d . . . . .
H27 H 0.6434 0.2894 0.8121 0.055 Uiso 1 1 calc R . . . .
C33 C 0.2225(4) 0.4037(4) 0.4322(4) 0.0358(14) Uani 1 1 d . . . . .
H33A H 0.2808 0.3877 0.4656 0.043 Uiso 1 1 calc R . . . .
H33B H 0.2428 0.4475 0.4022 0.043 Uiso 1 1 calc R . . . .
C16 C 0.2811(5) 0.5619(4) 0.8426(4) 0.0378(15) Uani 1 1 d . . . . .
H16 H 0.2426 0.6041 0.8367 0.045 Uiso 1 1 calc R . . . .
C51 C 0.6396(4) 0.6249(4) 0.9195(3) 0.0360(14) Uani 1 1 d . . . . .
H51 H 0.5776 0.6228 0.9296 0.043 Uiso 1 1 calc R . . . .
C62 C 0.5542(4) 0.2962(4) 0.5372(3) 0.0288(13) Uani 1 1 d . . . . .
C37 C 1.0642(4) 0.6057(4) 0.9062(4) 0.0338(14) Uani 1 1 d . . . . .
H37 H 1.0920 0.5566 0.9022 0.041 Uiso 1 1 calc R . . . .
C56 C 0.6214(4) 0.4263(4) 0.6416(3) 0.0257(12) Uani 1 1 d . . . . .
C3 C 0.3709(4) 0.7742(4) 0.8009(4) 0.0359(14) Uani 1 1 d . . . . .
H3 H 0.3656 0.8281 0.8281 0.043 Uiso 1 1 calc R . . . .
C39 C 1.0529(4) 0.7405(4) 0.9243(3) 0.0299(13) Uani 1 1 d . . . . .
H39 H 1.0668 0.8002 0.9344 0.036 Uiso 1 1 calc R . . . .
C38 C 1.1189(4) 0.6879(4) 0.9268(4) 0.0374(15) Uani 1 1 d . . . . .
H38 H 1.1872 0.7037 0.9397 0.045 Uiso 1 1 calc R . . . .
C17 C 0.3456(5) 0.5560(4) 0.9195(4) 0.0400(16) Uani 1 1 d . . . . .
H17 H 0.3570 0.5919 0.9726 0.048 Uiso 1 1 calc R . . . .
C6 C 0.2032(4) 0.8303(4) 0.7044(3) 0.0302(13) Uani 1 1 d . . . . .
C61 C 0.6283(4) 0.3444(4) 0.6147(3) 0.0262(12) Uani 1 1 d . . . . .
C57 C 0.8168(4) 0.2705(4) 0.7458(4) 0.0365(15) Uani 1 1 d . . . . .
H57 H 0.8707 0.2758 0.7928 0.044 Uiso 1 1 calc R . . . .
C32 C 0.1676(4) 0.2955(4) 0.5877(4) 0.0387(15) Uani 1 1 d . . . . .
H32 H 0.1121 0.2983 0.5452 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2276(5) 0.9025(4) 0.6767(4) 0.0413(16) Uani 1 1 d . . . . .
H11 H 0.2587 0.8999 0.6327 0.050 Uiso 1 1 calc R . . . .
C36 C 0.0551(5) 0.3392(4) 0.3686(4) 0.0456(17) Uani 1 1 d . . . . .
H36A H 0.0180 0.2883 0.3790 0.055 Uiso 1 1 calc R . . . .
H36B H 0.0219 0.3495 0.3132 0.055 Uiso 1 1 calc R . . . .
C55 C 0.5548(4) 0.4707(4) 0.5973(3) 0.0323(14) Uani 1 1 d . . . . .
H55 H 0.5070 0.4486 0.5457 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3553(4) 0.3748(4) 0.7724(3) 0.0269(12) Uani 1 1 d . . . . .
C63 C 0.5773(4) 0.2720(4) 0.4626(4) 0.0382(15) Uani 1 1 d . . . . .
H63 H 0.6430 0.2829 0.4616 0.046 Uiso 1 1 calc R . . . .
C43 C 0.9055(4) 0.8513(4) 0.8496(4) 0.0344(14) Uani 1 1 d . . . . .
H43 H 0.9225 0.8191 0.8048 0.041 Uiso 1 1 calc R . . . .
C65 C 0.3871(4) 0.2370(4) 0.4663(4) 0.0444(17) Uani 1 1 d . . . . .
H65 H 0.3217 0.2253 0.4680 0.053 Uiso 1 1 calc R . . . .
C7 C 0.1590(4) 0.8344(4) 0.7688(4) 0.0352(14) Uani 1 1 d . . . . .
H7 H 0.1428 0.7853 0.7898 0.042 Uiso 1 1 calc R . . . .
C28 C 0.5153(4) 0.3286(4) 0.7910(4) 0.0394(15) Uani 1 1 d . . . . .
H28 H 0.5246 0.3550 0.7461 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5732(4) 0.2486(4) 0.8932(4) 0.0396(15) Uani 1 1 d . . . . .
C31 C 0.2021(5) 0.2216(4) 0.5966(4) 0.0446(17) Uani 1 1 d . . . . .
H31 H 0.1746 0.1671 0.5635 0.053 Uiso 1 1 calc R . . . .
C46 C 0.9222(6) 1.1130(4) 0.8734(5) 0.061(2) Uani 1 1 d . . . . .
H46A H 0.9230 1.1733 0.8893 0.091 Uiso 1 1 calc GR . . . .
H46B H 0.8769 1.0907 0.8180 0.091 Uiso 1 1 calc GR . . . .
H46C H 0.9871 1.1041 0.8715 0.091 Uiso 1 1 calc GR . . . .
C30 C 0.2845(4) 0.2430(4) 0.6630(4) 0.0379(15) Uani 1 1 d . . . . .
H30 H 0.3263 0.2065 0.6831 0.046 Uiso 1 1 calc R . . . .
C45 C 0.8874(5) 0.9841(4) 0.9201(4) 0.0402(16) Uani 1 1 d . . . . .
C14 C 0.1150(4) 0.6899(4) 0.4522(4) 0.0384(15) Uani 1 1 d . . . . .
H14 H 0.0808 0.6971 0.3986 0.046 Uiso 1 1 calc R . . . .
C10 C 0.2089(5) 0.9793(4) 0.7103(4) 0.0486(18) Uani 1 1 d . . . . .
H10 H 0.2260 1.0281 0.6891 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1285(4) 0.7429(4) 0.5271(4) 0.0340(14) Uani 1 1 d . . . . .
H13 H 0.1042 0.7936 0.5358 0.041 Uiso 1 1 calc R . . . .
C29 C 0.2944(4) 0.3299(4) 0.6951(3) 0.0314(13) Uani 1 1 d . . . . .
C47 C 0.8595(5) 0.9443(4) 0.9821(4) 0.0444(17) Uani 1 1 d . . . . .
H47 H 0.8441 0.9763 1.0280 0.053 Uiso 1 1 calc R . . . .
C71 C 1.0919(5) 0.3342(5) 0.7959(4) 0.0515(19) Uani 1 1 d . . . . .
H71A H 1.1509 0.3346 0.7760 0.062 Uiso 1 1 calc R . . . .
H71B H 1.0482 0.2792 0.7719 0.062 Uiso 1 1 calc R . . . .
C9 C 0.1650(5) 0.9835(4) 0.7749(4) 0.0405(15) Uani 1 1 d . . . . .
C44 C 0.9096(4) 0.9368(4) 0.8534(4) 0.0345(14) Uani 1 1 d . . . . .
H44 H 0.9275 0.9626 0.8110 0.041 Uiso 1 1 calc R . . . .
C15 C 0.1611(4) 0.6231(4) 0.4694(3) 0.0338(14) Uani 1 1 d . . . . .
H15 H 0.1627 0.5771 0.4278 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1380(5) 0.9104(4) 0.8031(4) 0.0428(16) Uani 1 1 d . . . . .
H8 H 0.1052 0.9124 0.8460 0.051 Uiso 1 1 calc R . . . .
C66 C 0.4120(4) 0.2133(4) 0.3918(4) 0.0341(14) Uani 1 1 d . . . . .
C35 C 0.1572(5) 0.3276(4) 0.3707(4) 0.0469(18) Uani 1 1 d . . . . .
H35A H 0.1681 0.3250 0.3143 0.056 Uiso 1 1 calc R . . . .
H35B H 0.1698 0.2751 0.3899 0.056 Uiso 1 1 calc R . . . .
O2 O 0.1235(3) 0.5231(3) 0.6489(2) 0.0347(10) Uani 1 1 d . . . . .
C68 C 0.3546(5) 0.1596(6) 0.2447(4) 0.064(2) Uani 1 1 d . . . . .
H68A H 0.4118 0.1334 0.2484 0.096 Uiso 1 1 calc GR . . . .
H68B H 0.3662 0.2133 0.2268 0.096 Uiso 1 1 calc GR . . . .
H68C H 0.2989 0.1223 0.2039 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.1800(8) 1.1335(5) 0.7910(6) 0.086(3) Uani 1 1 d . . . . .
H26A H 0.1448 1.1335 0.7332 0.130 Uiso 1 1 calc GR . . . .
H26B H 0.2491 1.1380 0.7950 0.130 Uiso 1 1 calc GR . . . .
H26C H 0.1699 1.1815 0.8288 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.7106(7) 0.1883(6) 0.9026(5) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.6852 0.1618 0.8430 0.125 Uiso 1 1 calc GR . . . .
H25B H 0.7442 0.1499 0.9330 0.125 Uiso 1 1 calc GR . . . .
H25C H 0.7559 0.2405 0.9084 0.125 Uiso 1 1 calc GR . . . .
C77 C 0.5358(13) 1.0198(11) 0.6500(12) 0.184(7) Uiso 1 1 d . . . . .
C78 C 0.4329(14) 1.0309(11) 0.5791(12) 0.174(6) Uiso 1 1 d . . . . .
C75 C 0.4428(17) 1.0772(14) 0.7228(15) 0.208(8) Uiso 1 1 d . . . . .
C76 C 0.505(2) 1.0216(17) 0.7361(17) 0.264(11) Uiso 1 1 d . . . . .
O11 O 0.3871(8) 1.0643(7) 0.6414(8) 0.169(4) Uiso 1 1 d . . . . .
C82 C 0.0878(10) -0.0207(9) 0.3320(9) 0.123(4) Uiso 1 1 d . . . . .
C80 C 0.1542(11) -0.0373(9) 0.4614(9) 0.131(5) Uiso 1 1 d . . . . .
C83 C 0.1070(14) 0.0636(12) 0.3838(12) 0.184(7) Uiso 1 1 d . . . . .
C81 C 0.1947(11) 0.0295(10) 0.4101(9) 0.153(6) Uiso 1 1 d . . . . .
C79 C 0.0535(16) -0.0567(13) 0.4037(13) 0.206(8) Uiso 1 1 d . . . . .
C74 C 0.5891(18) 0.9511(14) 0.9822(15) 0.249(10) Uiso 1 1 d . . . . .
C73 C 0.5165(18) 1.0017(15) 1.0571(13) 0.241(10) Uiso 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
U2 O10 2.437(3) . ?
U2 O6 1.762(4) . ?
U2 O7 1.762(4) . ?
U2 N7 2.525(4) . ?
U2 N5 2.543(5) . ?
U2 N8 2.475(5) . ?
U2 N6 2.469(4) . ?
U1 O3 2.463(3) . ?
U1 O1 1.759(4) . ?
U1 N2 2.453(5) . ?
U1 N1 2.546(5) . ?
U1 N3 2.479(5) . ?
U1 N4 2.503(5) . ?
U1 O2 1.764(4) . ?
O3 C34 1.460(6) . ?
O3 C33 1.456(6) . ?
O10 C72 1.479(6) . ?
O10 C69 1.471(6) . ?
N2 C1 1.340(7) . ?
N2 C4 1.379(7) . ?
N7 C53 1.334(7) . ?
N7 C56 1.415(6) . ?
N5 C40 1.406(7) . ?
N5 C37 1.332(7) . ?
N1 C12 1.402(7) . ?
N1 C15 1.339(7) . ?
N8 C60 1.398(6) . ?
N8 C57 1.347(7) . ?
O9 C46 1.417(8) . ?
O9 C45 1.390(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.484(9) . ?
N6 C52 1.348(7) . ?
N6 C49 1.379(7) . ?
O8 C66 1.383(6) . ?
O8 C68 1.401(8) . ?
N3 C19 1.403(7) . ?
N3 C16 1.343(7) . ?
O4 C24 1.365(7) . ?
O4 C25 1.347(9) . ?
C5 C12 1.396(7) . ?
C5 C4 1.407(8) . ?
C5 C6 1.492(8) . ?
C40 C41 1.403(8) . ?
C40 C39 1.425(8) . ?
O5 C9 1.367(7) . ?
O5 C26 1.463(9) . ?
N4 C32 1.345(7) . ?
N4 C29 1.415(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.507(9) . ?
C70 C71 1.487(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C51 1.408(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C36 1.519(8) . ?
C19 C18 1.431(7) . ?
C19 C20 1.380(8) . ?
C41 C49 1.401(8) . ?
C41 C42 1.507(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.367(9) . ?
C21 C22 1.383(8) . ?
C21 C20 1.502(7) . ?
C21 C28 1.381(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.410(8) . ?
C2 C3 1.359(8) . ?
C1 H1 0.9500 . ?
C60 C59 1.412(8) . ?
C60 C61 1.422(8) . ?
C49 C50 1.424(8) . ?
C42 C48 1.394(8) . ?
C42 C43 1.381(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(9) . ?
C23 C24 1.396(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(8) . ?
C58 C57 1.409(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.366(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(8) . ?
C59 H59 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.410(7) . ?
C54 C55 1.356(8) . ?
C67 H67 0.9500 . ?
C67 C63 1.387(8) . ?
C67 C66 1.391(8) . ?
C12 C13 1.423(8) . ?
C22 H22 0.9500 . ?
C53 H53 0.9500 . ?
C64 H64 0.9500 . ?
C64 C62 1.384(8) . ?
C64 C65 1.378(8) . ?
C4 C3 1.420(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(8) . ?
C27 C24 1.375(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.520(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.424(8) . ?
C51 H51 0.9500 . ?
C62 C61 1.495(7) . ?
C62 C63 1.382(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(8) . ?
C56 C61 1.371(8) . ?
C56 C55 1.428(7) . ?
C3 H3 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.371(8) . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
C6 C11 1.369(8) . ?
C6 C7 1.379(8) . ?
C57 H57 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.389(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.513(9) . ?
C55 H55 0.9500 . ?
C20 C29 1.404(7) . ?
C63 H63 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.385(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(8) . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.383(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.415(8) . ?
C45 C47 1.418(9) . ?
C45 C44 1.387(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.364(8) . ?
C14 C15 1.393(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(9) . ?
C13 H13 0.9500 . ?
C47 H47 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C9 C8 1.395(9) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C77 C78 1.72(2) . ?
C77 C76 1.60(3) . ?
C78 O11 1.443(18) . ?
C75 C76 1.38(3) . ?
C75 O11 1.38(2) . ?
C82 C83 1.46(2) . ?
C82 C81 1.767(19) . ?
C82 C79 1.57(2) . ?
C80 C81 1.625(18) . ?
C80 C79 1.51(2) . ?
C83 C81 1.46(2) . ?
C74 C73 1.84(3) 2_677 ?
C74 C73 1.98(3) . ?
C73 C74 1.84(3) 2_677 ?
C73 C73 1.85(4) 2_677 ?

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
O10 U2 N7 148.95(13) . . ?
O10 U2 N5 76.92(14) . . ?
O10 U2 N8 81.02(13) . . ?
O10 U2 N6 135.84(13) . . ?
O6 U2 O10 82.86(15) . . ?
O6 U2 N7 108.55(16) . . ?
O6 U2 N5 101.03(16) . . ?
O6 U2 N8 83.75(17) . . ?
O6 U2 N6 78.12(16) . . ?
O7 U2 O10 88.03(15) . . ?
O7 U2 O6 170.51(17) . . ?
O7 U2 N7 78.18(16) . . ?
O7 U2 N5 79.34(16) . . ?
O7 U2 N8 92.26(16) . . ?
O7 U2 N6 110.51(16) . . ?
N7 U2 N5 126.32(15) . . ?
N8 U2 N7 72.01(14) . . ?
N8 U2 N5 156.58(16) . . ?
N6 U2 N7 75.21(14) . . ?
N6 U2 N5 68.31(14) . . ?
N6 U2 N8 134.83(15) . . ?
O3 U1 N1 78.54(13) . . ?
O3 U1 N3 144.05(14) . . ?
O3 U1 N4 76.18(13) . . ?
O1 U1 O3 83.92(15) . . ?
O1 U1 N2 81.98(17) . . ?
O1 U1 N1 98.93(17) . . ?
O1 U1 N3 97.62(17) . . ?
O1 U1 N4 84.23(17) . . ?
O1 U1 O2 176.79(18) . . ?
N2 U1 O3 141.77(14) . . ?
N2 U1 N1 68.88(15) . . ?
N2 U1 N3 73.27(16) . . ?
N2 U1 N4 136.82(15) . . ?
N3 U1 N1 135.77(15) . . ?
N3 U1 N4 68.32(15) . . ?
N4 U1 N1 154.04(14) . . ?
O2 U1 O3 93.34(15) . . ?
O2 U1 N2 101.23(17) . . ?
O2 U1 N1 82.13(17) . . ?
O2 U1 N3 83.60(17) . . ?
O2 U1 N4 93.50(17) . . ?
C34 O3 U1 129.3(3) . . ?
C33 O3 U1 121.8(3) . . ?
C33 O3 C34 108.8(4) . . ?
C72 O10 U2 123.9(3) . . ?
C69 O10 U2 127.2(3) . . ?
C69 O10 C72 108.8(4) . . ?
C1 N2 U1 122.4(4) . . ?
C1 N2 C4 106.6(5) . . ?
C4 N2 U1 126.8(4) . . ?
C53 N7 U2 120.1(3) . . ?
C53 N7 C56 104.9(4) . . ?
C56 N7 U2 131.5(3) . . ?
C40 N5 U2 126.8(3) . . ?
C37 N5 U2 124.1(4) . . ?
C37 N5 C40 105.1(5) . . ?
C12 N1 U1 122.5(3) . . ?
C15 N1 U1 126.9(4) . . ?
C15 N1 C12 105.5(5) . . ?
C60 N8 U2 135.7(4) . . ?
C57 N8 U2 118.8(4) . . ?
C57 N8 C60 105.5(5) . . ?
C45 O9 C46 117.0(5) . . ?
O10 C72 H72A 111.0 . . ?
O10 C72 H72B 111.0 . . ?
O10 C72 C71 103.8(5) . . ?
H72A C72 H72B 109.0 . . ?
C71 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
C52 N6 U2 117.0(4) . . ?
C52 N6 C49 106.6(5) . . ?
C49 N6 U2 130.8(4) . . ?
C66 O8 C68 117.6(5) . . ?
C19 N3 U1 125.8(4) . . ?
C16 N3 U1 122.9(4) . . ?
C16 N3 C19 106.2(5) . . ?
C25 O4 C24 118.4(6) . . ?
C12 C5 C4 124.7(5) . . ?
C12 C5 C6 118.8(5) . . ?
C4 C5 C6 116.4(5) . . ?
N5 C40 C39 108.9(5) . . ?
C41 C40 N5 125.4(5) . . ?
C41 C40 C39 125.3(5) . . ?
C9 O5 C26 116.3(5) . . ?
C32 N4 U1 126.7(4) . . ?
C32 N4 C29 104.1(5) . . ?
C29 N4 U1 123.7(3) . . ?
H70A C70 H70B 108.8 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C71 C70 H70A 110.7 . . ?
C71 C70 H70B 110.7 . . ?
C71 C70 C69 105.3(5) . . ?
O10 C69 C70 104.8(5) . . ?
O10 C69 H69A 110.8 . . ?
O10 C69 H69B 110.8 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
H69A C69 H69B 108.9 . . ?
N6 C52 H52 124.6 . . ?
N6 C52 C51 110.9(6) . . ?
C51 C52 H52 124.6 . . ?
O3 C34 H34A 110.7 . . ?
O3 C34 H34B 110.7 . . ?
O3 C34 C36 105.3(5) . . ?
H34A C34 H34B 108.8 . . ?
C36 C34 H34A 110.7 . . ?
C36 C34 H34B 110.7 . . ?
N3 C19 C18 108.5(5) . . ?
C20 C19 N3 123.1(5) . . ?
C20 C19 C18 127.7(5) . . ?
C40 C41 C42 116.5(5) . . ?
C49 C41 C40 125.2(5) . . ?
C49 C41 C42 118.2(5) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 C19 107.5(5) . . ?
C17 C18 H18 126.3 . . ?
C22 C21 C20 121.3(5) . . ?
C28 C21 C22 118.1(5) . . ?
C28 C21 C20 120.5(5) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C3 C2 C1 106.9(5) . . ?
N2 C1 C2 110.6(6) . . ?
N2 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
N8 C60 C59 109.4(5) . . ?
N8 C60 C61 124.5(5) . . ?
C59 C60 C61 125.7(5) . . ?
N6 C49 C41 122.4(5) . . ?
N6 C49 C50 108.6(5) . . ?
C41 C49 C50 128.6(5) . . ?
C48 C42 C41 120.8(5) . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 C48 118.6(6) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C59 C58 H58 127.1 . . ?
C59 C58 C57 105.9(6) . . ?
C57 C58 H58 127.1 . . ?
C42 C48 H48 119.4 . . ?
C47 C48 C42 121.1(6) . . ?
C47 C48 H48 119.4 . . ?
C49 C50 H50 126.3 . . ?
C51 C50 C49 107.3(5) . . ?
C51 C50 H50 126.3 . . ?
C60 C59 H59 126.4 . . ?
C58 C59 C60 107.2(5) . . ?
C58 C59 H59 126.4 . . ?
C53 C54 H54 127.0 . . ?
C55 C54 H54 127.0 . . ?
C55 C54 C53 106.0(5) . . ?
C63 C67 H67 120.7 . . ?
C63 C67 C66 118.7(6) . . ?
C66 C67 H67 120.7 . . ?
N1 C12 C13 108.5(5) . . ?
C5 C12 N1 125.3(5) . . ?
C5 C12 C13 125.4(5) . . ?
C21 C22 C23 121.1(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N7 C53 C54 113.0(5) . . ?
N7 C53 H53 123.5 . . ?
C54 C53 H53 123.5 . . ?
C62 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C65 C64 C62 121.8(6) . . ?
N2 C4 C5 124.0(5) . . ?
N2 C4 C3 109.0(5) . . ?
C5 C4 C3 125.9(5) . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C24 120.5(6) . . ?
C24 C27 H27 119.8 . . ?
O3 C33 H33A 110.8 . . ?
O3 C33 H33B 110.8 . . ?
O3 C33 C35 104.8(5) . . ?
H33A C33 H33B 108.9 . . ?
C35 C33 H33A 110.8 . . ?
C35 C33 H33B 110.8 . . ?
N3 C16 H16 124.3 . . ?
N3 C16 C17 111.4(6) . . ?
C17 C16 H16 124.3 . . ?
C52 C51 H51 126.7 . . ?
C50 C51 C52 106.5(5) . . ?
C50 C51 H51 126.7 . . ?
C64 C62 C61 120.0(5) . . ?
C63 C62 C64 117.8(5) . . ?
C63 C62 C61 122.2(5) . . ?
N5 C37 H37 123.4 . . ?
N5 C37 C38 113.1(5) . . ?
C38 C37 H37 123.4 . . ?
N7 C56 C55 108.4(5) . . ?
C61 C56 N7 126.6(5) . . ?
C61 C56 C55 125.0(5) . . ?
C2 C3 C4 106.8(5) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C40 C39 H39 126.4 . . ?
C38 C39 C40 107.2(5) . . ?
C38 C39 H39 126.4 . . ?
C37 C38 H38 127.2 . . ?
C39 C38 C37 105.6(5) . . ?
C39 C38 H38 127.2 . . ?
C18 C17 C16 106.3(5) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C11 C6 C5 122.4(5) . . ?
C11 C6 C7 118.6(6) . . ?
C7 C6 C5 118.8(5) . . ?
C60 C61 C62 116.2(5) . . ?
C56 C61 C60 126.7(5) . . ?
C56 C61 C62 117.0(5) . . ?
N8 C57 C58 112.0(5) . . ?
N8 C57 H57 124.0 . . ?
C58 C57 H57 124.0 . . ?
N4 C32 H32 123.4 . . ?
N4 C32 C31 113.2(5) . . ?
C31 C32 H32 123.4 . . ?
C6 C11 H11 118.6 . . ?
C6 C11 C10 122.7(6) . . ?
C10 C11 H11 118.6 . . ?
C34 C36 H36A 110.3 . . ?
C34 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C35 C36 C34 106.9(5) . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
C54 C55 C56 107.7(5) . . ?
C54 C55 H55 126.2 . . ?
C56 C55 H55 126.2 . . ?
C19 C20 C21 117.5(5) . . ?
C19 C20 C29 126.1(5) . . ?
C29 C20 C21 116.2(5) . . ?
C67 C63 H63 118.9 . . ?
C62 C63 C67 122.2(6) . . ?
C62 C63 H63 118.9 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(6) . . ?
C44 C43 H43 119.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(6) . . ?
C66 C65 H65 120.2 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(6) . . ?
C8 C7 H7 119.9 . . ?
C21 C28 H28 119.2 . . ?
C27 C28 C21 121.5(6) . . ?
C27 C28 H28 119.2 . . ?
O4 C24 C23 115.4(6) . . ?
O4 C24 C27 125.4(6) . . ?
C27 C24 C23 119.2(6) . . ?
C32 C31 H31 126.8 . . ?
C30 C31 C32 106.5(6) . . ?
C30 C31 H31 126.8 . . ?
O9 C46 H46A 109.5 . . ?
O9 C46 H46B 109.5 . . ?
O9 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C31 C30 H30 126.8 . . ?
C31 C30 C29 106.4(6) . . ?
C29 C30 H30 126.8 . . ?
O9 C45 C47 115.5(6) . . ?
C44 C45 O9 124.8(6) . . ?
C44 C45 C47 119.7(6) . . ?
C13 C14 H14 126.7 . . ?
C13 C14 C15 106.7(5) . . ?
C15 C14 H14 126.7 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.7(6) . . ?
C9 C10 H10 120.6 . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(5) . . ?
C14 C13 H13 126.5 . . ?
C20 C29 N4 123.3(5) . . ?
C20 C29 C30 126.1(5) . . ?
C30 C29 N4 109.7(5) . . ?
C48 C47 C45 119.6(6) . . ?
C48 C47 H47 120.2 . . ?
C45 C47 H47 120.2 . . ?
C72 C71 C70 103.6(6) . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
O5 C9 C10 124.7(6) . . ?
O5 C9 C8 115.8(6) . . ?
C10 C9 C8 119.5(6) . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
N1 C15 C14 112.3(5) . . ?
N1 C15 H15 123.9 . . ?
C14 C15 H15 123.9 . . ?
C7 C8 C9 120.3(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
O8 C66 C67 124.5(5) . . ?
O8 C66 C65 115.4(5) . . ?
C67 C66 C65 120.0(5) . . ?
C33 C35 H35A 110.6 . . ?
C33 C35 H35B 110.6 . . ?
C36 C35 C33 105.6(5) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.8 . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C76 C77 C78 104.2(16) . . ?
O11 C78 C77 95.5(13) . . ?
O11 C75 C76 114(2) . . ?
C75 C76 C77 96.5(19) . . ?
C75 O11 C78 114.4(16) . . ?
C83 C82 C81 52.7(9) . . ?
C83 C82 C79 88.8(13) . . ?
C79 C82 C81 86.4(11) . . ?
C79 C80 C81 93.9(13) . . ?
C81 C83 C82 74.5(12) . . ?
C80 C81 C82 81.9(10) . . ?
C83 C81 C82 52.8(9) . . ?
C83 C81 C80 98.3(12) . . ?
C80 C79 C82 92.8(14) . . ?
C73 C74 C73 57.7(15) 2_677 . ?
C74 C73 C74 122.3(15) 2_677 . ?
C74 C73 C73 64.9(15) 2_677 2_677 ?
C73 C73 C74 57.4(13) 2_677 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U2 O10 C72 C71 -152.8(4) . . . . ?
U2 O10 C69 C70 174.2(4) . . . . ?
U2 N7 C53 C54 161.7(4) . . . . ?
U2 N7 C56 C61 20.5(8) . . . . ?
U2 N7 C56 C55 -159.4(4) . . . . ?
U2 N5 C40 C41 27.8(7) . . . . ?
U2 N5 C40 C39 -158.6(4) . . . . ?
U2 N5 C37 C38 160.1(4) . . . . ?
U2 N8 C60 C59 -179.0(4) . . . . ?
U2 N8 C60 C61 -5.5(9) . . . . ?
U2 N8 C57 C58 179.7(4) . . . . ?
U2 N6 C52 C51 -155.3(4) . . . . ?
U2 N6 C49 C41 -36.2(7) . . . . ?
U2 N6 C49 C50 150.2(4) . . . . ?
U1 O3 C34 C36 -159.1(4) . . . . ?
U1 O3 C33 C35 153.7(4) . . . . ?
U1 N2 C1 C2 -157.8(4) . . . . ?
U1 N2 C4 C5 -36.3(8) . . . . ?
U1 N2 C4 C3 155.5(4) . . . . ?
U1 N1 C12 C5 35.7(7) . . . . ?
U1 N1 C12 C13 -153.9(4) . . . . ?
U1 N1 C15 C14 153.3(4) . . . . ?
U1 N3 C19 C18 153.3(4) . . . . ?
U1 N3 C19 C20 -35.5(8) . . . . ?
U1 N3 C16 C17 -155.3(4) . . . . ?
U1 N4 C32 C31 154.1(4) . . . . ?
U1 N4 C29 C20 37.4(7) . . . . ?
U1 N4 C29 C30 -153.3(4) . . . . ?
O3 C34 C36 C35 -10.3(7) . . . . ?
O3 C33 C35 C36 22.9(7) . . . . ?
O10 C72 C71 C70 -36.0(7) . . . . ?
N2 C4 C3 C2 2.2(7) . . . . ?
N7 C56 C61 C60 -5.4(9) . . . . ?
N7 C56 C61 C62 174.1(5) . . . . ?
N7 C56 C55 C54 1.8(6) . . . . ?
N5 C40 C41 C49 7.6(9) . . . . ?
N5 C40 C41 C42 -175.7(5) . . . . ?
N5 C40 C39 C38 -0.3(6) . . . . ?
N5 C37 C38 C39 -1.4(7) . . . . ?
N1 C12 C13 C14 -2.4(7) . . . . ?
N8 C60 C59 C58 -0.2(7) . . . . ?
N8 C60 C61 C62 177.9(5) . . . . ?
N8 C60 C61 C56 -2.6(9) . . . . ?
O9 C45 C47 C48 -178.3(6) . . . . ?
O9 C45 C44 C43 177.2(6) . . . . ?
C72 O10 C69 C70 -2.4(6) . . . . ?
N6 C52 C51 C50 -0.2(6) . . . . ?
N6 C49 C50 C51 2.0(6) . . . . ?
N3 C19 C18 C17 2.3(7) . . . . ?
N3 C19 C20 C21 176.9(5) . . . . ?
N3 C19 C20 C29 -8.6(9) . . . . ?
N3 C16 C17 C18 0.7(7) . . . . ?
C5 C12 C13 C14 168.0(6) . . . . ?
C5 C4 C3 C2 -165.8(6) . . . . ?
C5 C6 C11 C10 -175.2(6) . . . . ?
C5 C6 C7 C8 176.2(5) . . . . ?
C40 N5 C37 C38 1.2(6) . . . . ?
C40 C41 C49 N6 -5.1(8) . . . . ?
C40 C41 C49 C50 167.2(5) . . . . ?
C40 C41 C42 C48 -119.5(6) . . . . ?
C40 C41 C42 C43 59.3(7) . . . . ?
C40 C39 C38 C37 1.0(7) . . . . ?
O5 C9 C8 C7 -177.7(6) . . . . ?
N4 C32 C31 C30 -1.8(8) . . . . ?
C69 O10 C72 C71 24.0(6) . . . . ?
C69 C70 C71 C72 35.1(8) . . . . ?
C52 N6 C49 C41 171.6(5) . . . . ?
C52 N6 C49 C50 -2.1(6) . . . . ?
C34 O3 C33 C35 -30.6(6) . . . . ?
C34 C36 C35 C33 -7.7(7) . . . . ?
C19 N3 C16 C17 0.8(7) . . . . ?
C19 C18 C17 C16 -1.8(7) . . . . ?
C19 C20 C29 N4 6.9(9) . . . . ?
C19 C20 C29 C30 -160.6(6) . . . . ?
C41 C40 C39 C38 173.3(5) . . . . ?
C41 C49 C50 C51 -171.1(5) . . . . ?
C41 C42 C48 C47 179.4(5) . . . . ?
C41 C42 C43 C44 179.7(5) . . . . ?
C18 C19 C20 C21 -13.7(9) . . . . ?
C18 C19 C20 C29 160.7(6) . . . . ?
C21 C20 C29 N4 -178.6(5) . . . . ?
C21 C20 C29 C30 13.9(9) . . . . ?
C1 N2 C4 C5 166.5(6) . . . . ?
C1 N2 C4 C3 -1.7(7) . . . . ?
C1 C2 C3 C4 -1.7(7) . . . . ?
C60 N8 C57 C58 0.8(7) . . . . ?
C49 N6 C52 C51 1.4(6) . . . . ?
C49 C41 C42 C48 57.4(7) . . . . ?
C49 C41 C42 C43 -123.8(6) . . . . ?
C49 C50 C51 C52 -1.1(6) . . . . ?
C42 C41 C49 N6 178.3(5) . . . . ?
C42 C41 C49 C50 -9.4(8) . . . . ?
C42 C48 C47 C45 0.2(9) . . . . ?
C42 C43 C44 C45 1.8(9) . . . . ?
C48 C42 C43 C44 -1.6(8) . . . . ?
C59 C60 C61 C62 -9.6(9) . . . . ?
C59 C60 C61 C56 169.8(6) . . . . ?
C59 C58 C57 N8 -1.0(8) . . . . ?
C12 N1 C15 C14 -1.6(7) . . . . ?
C12 C5 C4 N2 -6.8(9) . . . . ?
C12 C5 C4 C3 159.4(6) . . . . ?
C12 C5 C6 C11 -69.3(8) . . . . ?
C12 C5 C6 C7 116.1(6) . . . . ?
C22 C21 C20 C19 73.8(7) . . . . ?
C22 C21 C20 C29 -101.2(7) . . . . ?
C22 C21 C28 C27 0.6(9) . . . . ?
C22 C23 C24 O4 -179.3(6) . . . . ?
C22 C23 C24 C27 1.6(10) . . . . ?
C53 N7 C56 C61 178.5(6) . . . . ?
C53 N7 C56 C55 -1.4(6) . . . . ?
C53 C54 C55 C56 -1.4(7) . . . . ?
C64 C62 C61 C60 113.4(6) . . . . ?
C64 C62 C61 C56 -66.2(8) . . . . ?
C64 C62 C63 C67 1.7(10) . . . . ?
C64 C65 C66 O8 -179.6(6) . . . . ?
C64 C65 C66 C67 -1.3(10) . . . . ?
C4 N2 C1 C2 0.7(7) . . . . ?
C4 C5 C12 N1 5.1(9) . . . . ?
C4 C5 C12 C13 -163.7(6) . . . . ?
C4 C5 C6 C11 106.6(7) . . . . ?
C4 C5 C6 C7 -68.0(7) . . . . ?
C33 O3 C34 C36 25.7(6) . . . . ?
C16 N3 C19 C18 -1.9(7) . . . . ?
C16 N3 C19 C20 169.2(5) . . . . ?
C62 C64 C65 C66 0.5(11) . . . . ?
C37 N5 C40 C41 -174.1(5) . . . . ?
C37 N5 C40 C39 -0.5(6) . . . . ?
C56 N7 C53 C54 0.6(6) . . . . ?
C3 C2 C1 N2 0.7(8) . . . . ?
C39 C40 C41 C49 -165.0(5) . . . . ?
C39 C40 C41 C42 11.7(8) . . . . ?
C6 C5 C12 N1 -179.4(5) . . . . ?
C6 C5 C12 C13 11.8(9) . . . . ?
C6 C5 C4 N2 177.5(5) . . . . ?
C6 C5 C4 C3 -16.2(9) . . . . ?
C6 C11 C10 C9 0.9(11) . . . . ?
C6 C7 C8 C9 -2.5(10) . . . . ?
C61 C60 C59 C58 -173.6(6) . . . . ?
C61 C62 C63 C67 -175.6(6) . . . . ?
C61 C56 C55 C54 -178.1(6) . . . . ?
C57 N8 C60 C59 -0.4(7) . . . . ?
C57 N8 C60 C61 173.1(6) . . . . ?
C57 C58 C59 C60 0.7(7) . . . . ?
C32 N4 C29 C20 -167.4(6) . . . . ?
C32 N4 C29 C30 1.9(7) . . . . ?
C32 C31 C30 C29 2.8(7) . . . . ?
C11 C6 C7 C8 1.4(9) . . . . ?
C11 C10 C9 O5 178.5(6) . . . . ?
C11 C10 C9 C8 -1.9(11) . . . . ?
C55 C54 C53 N7 0.6(7) . . . . ?
C55 C56 C61 C60 174.5(6) . . . . ?
C55 C56 C61 C62 -6.0(8) . . . . ?
C20 C19 C18 C17 -168.3(6) . . . . ?
C20 C21 C22 C23 178.8(6) . . . . ?
C20 C21 C28 C27 -179.9(6) . . . . ?
C63 C67 C66 O8 -179.7(6) . . . . ?
C63 C67 C66 C65 2.3(10) . . . . ?
C63 C62 C61 C60 -69.4(8) . . . . ?
C63 C62 C61 C56 111.1(7) . . . . ?
C43 C42 C48 C47 0.6(9) . . . . ?
C65 C64 C62 C61 176.7(6) . . . . ?
C65 C64 C62 C63 -0.7(10) . . . . ?
C7 C6 C11 C10 -0.6(10) . . . . ?
C28 C21 C22 C23 -1.6(9) . . . . ?
C28 C21 C20 C19 -105.8(6) . . . . ?
C28 C21 C20 C29 79.2(7) . . . . ?
C28 C27 C24 O4 178.3(6) . . . . ?
C28 C27 C24 C23 -2.6(10) . . . . ?
C24 C23 C22 C21 0.5(10) . . . . ?
C24 C27 C28 C21 1.6(10) . . . . ?
C31 C30 C29 N4 -3.0(7) . . . . ?
C31 C30 C29 C20 165.9(6) . . . . ?
C46 O9 C45 C47 178.7(6) . . . . ?
C46 O9 C45 C44 0.4(9) . . . . ?
C10 C9 C8 C7 2.7(10) . . . . ?
C13 C14 C15 N1 0.1(7) . . . . ?
C29 N4 C32 C31 -0.1(7) . . . . ?
C47 C45 C44 C43 -1.0(9) . . . . ?
C71 C70 C69 O10 -20.2(8) . . . . ?
C44 C45 C47 C48 0.0(9) . . . . ?
C15 N1 C12 C5 -168.0(6) . . . . ?
C15 N1 C12 C13 2.4(6) . . . . ?
C15 C14 C13 C12 1.4(7) . . . . ?
C66 C67 C63 C62 -2.5(10) . . . . ?
C68 O8 C66 C67 -7.3(10) . . . . ?
C68 O8 C66 C65 170.8(7) . . . . ?
C26 O5 C9 C10 -5.7(11) . . . . ?
C26 O5 C9 C8 174.7(7) . . . . ?
C25 O4 C24 C23 169.0(7) . . . . ?
C25 O4 C24 C27 -11.9(10) . . . . ?
C77 C78 O11 C75 4.0(19) . . . . ?
C78 C77 C76 C75 -34(2) . . . . ?
C76 C77 C78 O11 18.6(18) . . . . ?
C76 C75 O11 C78 -31(3) . . . . ?
O11 C75 C76 C77 40(3) . . . . ?
C82 C83 C81 C80 -73.2(12) . . . . ?
C83 C82 C81 C80 107.0(13) . . . . ?
C83 C82 C79 C80 -69.6(14) . . . . ?
C81 C82 C79 C80 -16.9(12) . . . . ?
C81 C80 C79 C82 18.4(13) . . . . ?
C79 C82 C83 C81 86.4(12) . . . . ?
C79 C82 C81 C80 15.7(12) . . . . ?
C79 C82 C81 C83 -91.2(14) . . . . ?
C79 C80 C81 C82 -16.5(12) . . . . ?
C79 C80 C81 C83 33.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1092SF
_database_code_depnum_ccdc_archive 'CCDC 1526404'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '6(C42 H38 Fe2 N4 O3 U), 10.57(C1.4)'
_chemical_formula_sum            'C260 H208 Fe12 N16 O18 U6'
_chemical_formula_weight         5942.79
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   20.5164(8)
_cell_length_b                   20.5164(8)
_cell_length_c                   16.8469(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6141.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.093
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7700.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3746
_reflns_number_total             4714
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.972
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+17.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C0AA(0.08333) C1AA(0.25) C4AA(0.25) C27(0.1) C28(0.05) C2(0.25)
 C5(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C12(H12), C11(H11), C14(H14), C13(H13), C19(H19),
 C18(H18), C15(H15), C7(H7), C1(H1), C2AA(H2AA), C3(H3), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.62803(2) 0.0000 0.2500 0.01917(8) Uani 1 2 d S T P A 1
Fe1 Fe 0.76981(4) 0.21959(4) -0.01274(4) 0.02927(18) Uani 1 1 d . . . . .
C10 C 0.8123(3) 0.2302(3) 0.0991(2) 0.0255(11) Uani 1 1 d . . . . .
C17 C 0.6587(3) 0.1373(3) -0.0117(3) 0.0377(14) Uani 1 1 d . . . . .
H17 H 0.6307 0.1103 0.0337 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6663(3) 0.2051(3) -0.0406(3) 0.0401(14) Uani 1 1 d . . . . .
H16 H 0.6438 0.2315 -0.0181 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8660(3) 0.3220(3) 0.0020(3) 0.0323(12) Uani 1 1 d . . . . .
H12 H 0.8806 0.3665 -0.0278 0.039 Uiso 1 1 calc R . . . .
C11 C 0.8212(3) 0.3006(3) 0.0725(3) 0.0269(11) Uani 1 1 d . . . . .
H11 H 0.8009 0.3281 0.0973 0.032 Uiso 1 1 calc R . . . .
C14 C 0.8531(3) 0.2104(3) 0.0432(3) 0.0304(11) Uani 1 1 d . . . . .
H14 H 0.8578 0.1667 0.0460 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8848(3) 0.2665(3) -0.0162(3) 0.0341(12) Uani 1 1 d . . . . .
H13 H 0.9137 0.2667 -0.0604 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7341(4) 0.1728(4) -0.1220(3) 0.0525(19) Uani 1 1 d . . . . .
H19 H 0.7655 0.1733 -0.1638 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7000(4) 0.1165(4) -0.0623(3) 0.0499(16) Uani 1 1 d . . . . .
H18 H 0.7043 0.0727 -0.0573 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7129(3) 0.2274(4) -0.1083(3) 0.0482(17) Uani 1 1 d . . . . .
H15 H 0.7274 0.2713 -0.1391 0.058 Uiso 1 1 calc R . . . .
O2 O 0.5067(2) 0.0000 0.2500 0.0239(10) Uani 1 2 d S T P . .
N2 N 0.6653(2) 0.1349(2) 0.2608(2) 0.0207(8) Uani 1 1 d . . . . .
C8 C 0.7042(3) 0.1792(2) 0.1953(2) 0.0220(10) Uani 1 1 d . . . . .
C27 C 0.4771(3) 0.0222(3) 0.1828(3) 0.0276(11) Uani 1 1 d . . . . .
H20A H 0.4589 -0.0166 0.1406 0.033 Uiso 1 1 calc R . . . .
H20B H 0.5163 0.0707 0.1603 0.033 Uiso 1 1 calc R . . . .
C7 C 0.8032(3) 0.1444(3) 0.2048(2) 0.0228(10) Uani 1 1 d . . . . .
C9 C 0.7704(3) 0.1825(3) 0.1667(2) 0.0218(10) Uani 1 1 d . . . . .
C6 C 0.6721(3) 0.2245(3) 0.1756(2) 0.0232(10) Uani 1 1 d . . . . .
H7 H 0.6858 0.2582 0.1319 0.028 Uiso 1 1 calc R . . . .
O1 O 0.62148(17) -0.00852(17) 0.35482(17) 0.0215(7) Uani 1 1 d . . . . .
N1 N 0.7648(2) 0.0846(2) 0.2578(2) 0.0247(9) Uani 1 1 d . . . A 1
C1 C 0.8172(3) 0.0742(3) 0.2938(3) 0.0328(12) Uani 1 1 d . . . A 1
H1 H 0.8064 0.0367 0.3327 0.039 Uiso 1 1 calc R . . A 1
C3 C 0.8896(3) 0.1254(3) 0.2669(3) 0.0362(13) Uani 1 1 d . . . . .
H2AA H 0.9355 0.1294 0.2843 0.043 Uiso 1 1 calc R . . A .
C28 C 0.4131(3) 0.0296(3) 0.2166(3) 0.0345(12) Uani 1 1 d . . . . .
H21A H 0.3738 0.0181 0.1761 0.041 Uiso 1 1 calc R . . . .
H21B H 0.4310 0.0808 0.2379 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8813(3) 0.1692(3) 0.2103(3) 0.0316(12) Uani 1 1 d . . . . .
H3 H 0.9204 0.2085 0.1804 0.038 Uiso 1 1 calc R . . . .
C2 C 0.6148(3) 0.1548(3) 0.2816(3) 0.0225(10) Uani 1 1 d . . . . .
H9 H 0.5812 0.1336 0.3252 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6174(3) 0.2107(3) 0.2314(3) 0.0268(11) Uani 1 1 d . . . . .
H8 H 0.5876 0.2341 0.2352 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0000 0.0000 0.2500 0.035(6) Uiso 0.5 6 d S T P . .
C21 C 0.8388(13) 0.0254(14) -0.0124(13) 0.039(5) Uiso 0.25 1 d . . . . .
C22 C 0.912(3) 0.057(3) 0.022(3) 0.127(17) Uiso 0.25 1 d . . . . .
C26 C 0.964(5) -0.007(7) 0.326(5) 0.10(3) Uiso 0.1 1 d . . . . .
C24 C 1.050(11) 0.050(11) 0.2500 0.18(10) Uiso 0.1 2 d S T P . .
C23 C 0.979(2) 0.111(2) 0.048(2) 0.086(11) Uiso 0.25 1 d . . . . .
C20 C 0.951(3) 0.076(3) -0.028(3) 0.115(15) Uiso 0.25 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 2.489(5) . ?
U1 N2 2.482(4) . ?
U1 N2 2.482(4) 4 ?
U1 O1 1.773(3) . ?
U1 O1 1.773(3) 4 ?
U1 N1 2.457(4) 4 ?
U1 N1 2.457(4) . ?
Fe1 C10 2.042(4) . ?
Fe1 C17 2.050(5) . ?
Fe1 C16 2.046(6) . ?
Fe1 C12 2.055(5) . ?
Fe1 C11 2.045(5) . ?
Fe1 C14 2.041(5) . ?
Fe1 C13 2.056(5) . ?
Fe1 C19 2.036(5) . ?
Fe1 C18 2.047(6) . ?
Fe1 C15 2.041(5) . ?
C10 C11 1.435(7) . ?
C10 C14 1.445(7) . ?
C10 C9 1.468(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.406(8) . ?
C17 C18 1.410(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.410(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.430(6) . ?
C12 C13 1.407(8) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.415(7) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.424(9) . ?
C19 C15 1.408(10) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
O2 C27 1.461(5) 4 ?
O2 C27 1.462(5) . ?
N2 C8 1.399(5) . ?
N2 C2 1.336(6) . ?
C8 C9 1.411(7) . ?
C8 C6 1.420(7) . ?
C27 H20A 0.9900 . ?
C27 H20B 0.9900 . ?
C27 C28 1.507(7) . ?
C7 C9 1.415(7) . ?
C7 N1 1.398(6) . ?
C7 C5 1.420(7) . ?
C6 H7 0.9500 . ?
C6 C4 1.381(6) . ?
N1 C1 1.340(6) . ?
C1 H1 0.9500 . ?
C1 C3 1.398(8) . ?
C3 H2AA 0.9500 . ?
C3 C5 1.378(7) . ?
C28 C28 1.540(11) 4 ?
C28 H21A 0.9900 . ?
C28 H21B 0.9900 . ?
C5 H3 0.9500 . ?
C2 H9 0.9500 . ?
C2 C4 1.404(7) . ?
C4 H8 0.9500 . ?
C25 C26 1.45(9) 6_645 ?
C25 C26 1.45(9) 5_765 ?
C25 C26 1.45(9) 4 ?
C25 C26 1.45(9) . ?
C25 C26 1.45(9) 3_765 ?
C25 C26 1.45(9) 2_645 ?
C25 C24 1.0(2) . ?
C25 C24 1.0(2) 2_645 ?
C25 C24 1.0(2) 3_765 ?
C21 C22 1.42(6) . ?
C21 C23 1.48(4) 9_545 ?
C21 C20 2.01(6) . ?
C22 C23 1.82(6) 9_545 ?
C22 C23 1.34(6) . ?
C22 C20 1.08(6) . ?
C22 C20 1.92(7) 9_545 ?
C26 C26 1.18(15) 2_645 ?
C26 C26 1.18(15) 3_765 ?
C26 C24 1.34(10) 2_645 ?
C26 C24 1.90(16) 3_765 ?
C26 C24 2.02(17) . ?
C24 C26 2.02(17) 6_645 ?
C24 C26 1.90(16) 2_645 ?
C24 C26 1.90(16) 4 ?
C24 C26 1.34(10) 3_765 ?
C24 C26 1.34(10) 5_765 ?
C24 C24 1.8(4) 3_765 ?
C24 C24 1.8(4) 2_645 ?
C23 C21 1.48(4) 8_665 ?
C23 C22 1.82(6) 8_665 ?
C23 C20 1.44(5) . ?
C23 C20 1.90(7) 8_665 ?
C20 C22 1.92(7) 8_665 ?
C20 C23 1.90(7) 9_545 ?

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
N2 U1 O2 75.56(9) . . ?
N2 U1 O2 75.56(9) 4 . ?
N2 U1 N2 151.13(18) . 4 ?
O1 U1 O2 88.48(10) . . ?
O1 U1 O2 88.48(10) 4 . ?
O1 U1 N2 90.16(13) . . ?
O1 U1 N2 89.08(13) . 4 ?
O1 U1 N2 90.16(13) 4 4 ?
O1 U1 N2 89.08(12) 4 . ?
O1 U1 O1 177.0(2) . 4 ?
O1 U1 N1 91.16(13) 4 4 ?
O1 U1 N1 91.24(13) 4 . ?
O1 U1 N1 91.16(13) . . ?
O1 U1 N1 91.24(13) . 4 ?
N1 U1 O2 142.11(10) 4 . ?
N1 U1 O2 142.11(10) . . ?
N1 U1 N2 142.33(13) 4 . ?
N1 U1 N2 66.55(13) . . ?
N1 U1 N2 66.54(13) 4 4 ?
N1 U1 N2 142.32(13) . 4 ?
N1 U1 N1 75.79(19) 4 . ?
C10 Fe1 C17 108.66(19) . . ?
C10 Fe1 C16 125.7(2) . . ?
C10 Fe1 C12 68.84(19) . . ?
C10 Fe1 C11 41.10(19) . . ?
C10 Fe1 C13 69.34(19) . . ?
C10 Fe1 C18 121.8(2) . . ?
C17 Fe1 C12 160.9(2) . . ?
C17 Fe1 C13 158.4(2) . . ?
C16 Fe1 C17 40.2(2) . . ?
C16 Fe1 C12 124.9(2) . . ?
C16 Fe1 C13 157.9(2) . . ?
C16 Fe1 C18 67.5(3) . . ?
C12 Fe1 C13 40.0(2) . . ?
C11 Fe1 C17 124.9(2) . . ?
C11 Fe1 C16 110.8(2) . . ?
C11 Fe1 C12 40.83(18) . . ?
C11 Fe1 C13 68.6(2) . . ?
C11 Fe1 C18 159.3(2) . . ?
C14 Fe1 C10 41.47(18) . . ?
C14 Fe1 C17 123.9(2) . . ?
C14 Fe1 C16 161.5(2) . . ?
C14 Fe1 C12 67.6(2) . . ?
C14 Fe1 C11 68.6(2) . . ?
C14 Fe1 C13 40.41(19) . . ?
C14 Fe1 C18 106.2(3) . . ?
C19 Fe1 C10 156.7(3) . . ?
C19 Fe1 C17 68.2(2) . . ?
C19 Fe1 C16 67.7(3) . . ?
C19 Fe1 C12 121.8(2) . . ?
C19 Fe1 C11 159.4(2) . . ?
C19 Fe1 C14 119.7(3) . . ?
C19 Fe1 C13 104.7(2) . . ?
C19 Fe1 C18 40.8(2) . . ?
C19 Fe1 C15 40.4(3) . . ?
C18 Fe1 C17 40.3(2) . . ?
C18 Fe1 C12 157.4(2) . . ?
C18 Fe1 C13 121.2(3) . . ?
C15 Fe1 C10 161.8(3) . . ?
C15 Fe1 C17 68.1(2) . . ?
C15 Fe1 C16 40.4(2) . . ?
C15 Fe1 C12 108.0(2) . . ?
C15 Fe1 C11 124.9(3) . . ?
C15 Fe1 C14 155.4(2) . . ?
C15 Fe1 C13 120.6(2) . . ?
C15 Fe1 C18 68.1(3) . . ?
C11 C10 Fe1 69.6(3) . . ?
C11 C10 C14 106.2(4) . . ?
C11 C10 C9 130.6(4) . . ?
C14 C10 Fe1 69.2(3) . . ?
C14 C10 C9 123.1(5) . . ?
C9 C10 Fe1 124.6(3) . . ?
Fe1 C17 H17 125.9 . . ?
C16 C17 Fe1 69.8(3) . . ?
C16 C17 H17 126.2 . . ?
C16 C17 C18 107.6(5) . . ?
C18 C17 Fe1 69.8(3) . . ?
C18 C17 H17 126.2 . . ?
Fe1 C16 H16 126.3 . . ?
C17 C16 Fe1 70.1(3) . . ?
C17 C16 H16 125.6 . . ?
C17 C16 C15 108.9(6) . . ?
C15 C16 Fe1 69.6(3) . . ?
C15 C16 H16 125.6 . . ?
Fe1 C12 H12 126.9 . . ?
C11 C12 Fe1 69.2(3) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 Fe1 70.0(3) . . ?
C13 C12 H12 125.4 . . ?
C13 C12 C11 109.1(5) . . ?
Fe1 C11 H11 126.2 . . ?
C10 C11 Fe1 69.3(3) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 Fe1 69.9(3) . . ?
C12 C11 C10 107.9(5) . . ?
C12 C11 H11 126.1 . . ?
Fe1 C14 H14 126.5 . . ?
C10 C14 Fe1 69.3(3) . . ?
C10 C14 H14 125.4 . . ?
C13 C14 Fe1 70.4(3) . . ?
C13 C14 C10 109.1(5) . . ?
C13 C14 H14 125.4 . . ?
Fe1 C13 H13 126.2 . . ?
C12 C13 Fe1 69.9(3) . . ?
C12 C13 C14 107.6(4) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 Fe1 69.2(3) . . ?
C14 C13 H13 126.2 . . ?
Fe1 C19 H19 125.5 . . ?
C18 C19 Fe1 70.0(3) . . ?
C18 C19 H19 126.1 . . ?
C15 C19 Fe1 70.0(3) . . ?
C15 C19 H19 126.1 . . ?
C15 C19 C18 107.9(5) . . ?
Fe1 C18 H18 126.4 . . ?
C17 C18 Fe1 70.0(3) . . ?
C17 C18 C19 108.0(6) . . ?
C17 C18 H18 126.0 . . ?
C19 C18 Fe1 69.2(3) . . ?
C19 C18 H18 126.0 . . ?
Fe1 C15 H15 125.8 . . ?
C16 C15 Fe1 70.0(3) . . ?
C16 C15 H15 126.2 . . ?
C19 C15 Fe1 69.6(3) . . ?
C19 C15 C16 107.7(5) . . ?
C19 C15 H15 126.2 . . ?
C27 O2 U1 124.8(2) . . ?
C27 O2 U1 124.8(2) 4 . ?
C27 O2 C27 110.3(5) 4 . ?
C8 N2 U1 115.2(3) . . ?
C2 N2 U1 120.4(3) . . ?
C2 N2 C8 106.6(4) . . ?
N2 C8 C9 121.5(4) . . ?
N2 C8 C6 108.1(4) . . ?
C9 C8 C6 129.7(4) . . ?
O2 C27 H20A 110.8 . . ?
O2 C27 H20B 110.8 . . ?
O2 C27 C28 104.9(4) . . ?
H20A C27 H20B 108.8 . . ?
C28 C27 H20A 110.8 . . ?
C28 C27 H20B 110.8 . . ?
C9 C7 C5 126.5(4) . . ?
N1 C7 C9 124.0(4) . . ?
N1 C7 C5 108.2(4) . . ?
C8 C9 C10 121.7(4) . . ?
C8 C9 C7 122.1(4) . . ?
C7 C9 C10 116.0(4) . . ?
C8 C6 H7 126.3 . . ?
C4 C6 C8 107.5(4) . . ?
C4 C6 H7 126.3 . . ?
C7 N1 U1 122.0(3) . . ?
C1 N1 U1 129.4(3) . . ?
C1 N1 C7 106.5(4) . . ?
N1 C1 H1 124.2 . . ?
N1 C1 C3 111.6(5) . . ?
C3 C1 H1 124.2 . . ?
C1 C3 H2AA 126.8 . . ?
C5 C3 C1 106.4(5) . . ?
C5 C3 H2AA 126.8 . . ?
C27 C28 C28 102.6(3) . 4 ?
C27 C28 H21A 111.3 . . ?
C27 C28 H21B 111.3 . . ?
C28 C28 H21A 111.3 4 . ?
C28 C28 H21B 111.3 4 . ?
H21A C28 H21B 109.2 . . ?
C7 C5 H3 126.4 . . ?
C3 C5 C7 107.2(4) . . ?
C3 C5 H3 126.4 . . ?
N2 C2 H9 124.1 . . ?
N2 C2 C4 111.9(4) . . ?
C4 C2 H9 124.1 . . ?
C6 C4 C2 105.9(4) . . ?
C6 C4 H8 127.1 . . ?
C2 C4 H8 127.1 . . ?
C26 C25 C26 48(6) 3_765 2_645 ?
C26 C25 C26 48(6) 6_645 4 ?
C26 C25 C26 163(10) 5_765 . ?
C26 C25 C26 144(9) 6_645 . ?
C26 C25 C26 163(10) 4 2_645 ?
C26 C25 C26 125(7) 3_765 5_765 ?
C26 C25 C26 125(7) 4 . ?
C26 C25 C26 48(6) 6_645 5_765 ?
C26 C25 C26 48(6) 2_645 . ?
C26 C25 C26 48(6) 3_765 . ?
C26 C25 C26 144(9) 3_765 4 ?
C26 C25 C26 163(10) 3_765 6_645 ?
C26 C25 C26 125(7) 6_645 2_645 ?
C26 C25 C26 144(9) 2_645 5_765 ?
C26 C25 C26 48(6) 4 5_765 ?
C24 C25 C26 63(3) 3_765 6_645 ?
C24 C25 C26 63(3) 2_645 4 ?
C24 C25 C26 108(5) 3_765 4 ?
C24 C25 C26 99(5) 2_645 6_645 ?
C24 C25 C26 99(5) . 4 ?
C24 C25 C26 99(5) . 2_645 ?
C24 C25 C26 108(5) 3_765 3_765 ?
C24 C25 C26 108(5) . 6_645 ?
C24 C25 C26 99(5) 3_765 . ?
C24 C25 C26 63(3) 2_645 . ?
C24 C25 C26 63(3) . 5_765 ?
C24 C25 C26 99(5) 2_645 3_765 ?
C24 C25 C26 63(3) 3_765 2_645 ?
C24 C25 C26 108(5) 2_645 2_645 ?
C24 C25 C26 108(5) . . ?
C24 C25 C26 63(3) . 3_765 ?
C24 C25 C26 108(5) 2_645 5_765 ?
C24 C25 C26 99(5) 3_765 5_765 ?
C24 C25 C24 120.000(16) 3_765 2_645 ?
C24 C25 C24 120.00(3) . 3_765 ?
C24 C25 C24 120.00(4) . 2_645 ?
C22 C21 C23 78(3) . 9_545 ?
C22 C21 C20 31(2) . . ?
C23 C21 C20 64(2) 9_545 . ?
C21 C22 C23 53(2) . 9_545 ?
C21 C22 C20 77(3) . 9_545 ?
C23 C22 C21 158(5) . . ?
C23 C22 C23 142(5) . 9_545 ?
C23 C22 C20 45(2) 9_545 9_545 ?
C23 C22 C20 126(4) . 9_545 ?
C20 C22 C21 106(5) . . ?
C20 C22 C23 77(4) . 9_545 ?
C20 C22 C23 72(4) . . ?
C20 C22 C20 105(6) . 9_545 ?
C25 C26 C24 32(6) . 3_765 ?
C25 C26 C24 29(5) . . ?
C26 C26 C25 66(3) 3_765 . ?
C26 C26 C25 66(3) 2_645 . ?
C26 C26 C26 60.00(3) 2_645 3_765 ?
C26 C26 C24 44(5) 2_645 3_765 ?
C26 C26 C24 98(10) 3_765 2_645 ?
C26 C26 C24 39(5) 3_765 . ?
C26 C26 C24 67(6) 2_645 . ?
C26 C26 C24 107(10) 2_645 2_645 ?
C26 C26 C24 78(7) 3_765 3_765 ?
C24 C26 C25 43(10) 2_645 . ?
C24 C26 C24 54(9) 3_765 . ?
C24 C26 C24 60(10) 2_645 . ?
C24 C26 C24 64(10) 2_645 3_765 ?
C25 C24 C26 74(10) . 5_765 ?
C25 C24 C26 43(6) . . ?
C25 C24 C26 74(10) . 3_765 ?
C25 C24 C26 49(7) . 4 ?
C25 C24 C26 43(6) . 6_645 ?
C25 C24 C26 49(7) . 2_645 ?
C25 C24 C24 30.001(3) . 2_645 ?
C25 C24 C24 30.00(2) . 3_765 ?
C26 C24 C26 35(5) 2_645 . ?
C26 C24 C26 38(7) 5_765 4 ?
C26 C24 C26 98(10) 4 2_645 ?
C26 C24 C26 35(5) 4 6_645 ?
C26 C24 C26 116(10) 5_765 . ?
C26 C24 C26 34(7) 3_765 . ?
C26 C24 C26 82(10) 2_645 6_645 ?
C26 C24 C26 82(10) 4 . ?
C26 C24 C26 116(10) 3_765 6_645 ?
C26 C24 C26 116(10) 3_765 4 ?
C26 C24 C26 116(10) 5_765 2_645 ?
C26 C24 C26 86(10) 6_645 . ?
C26 C24 C26 38(7) 3_765 2_645 ?
C26 C24 C26 149(10) 5_765 3_765 ?
C26 C24 C26 34(7) 5_765 6_645 ?
C26 C24 C24 74(10) 5_765 3_765 ?
C26 C24 C24 74(10) 3_765 2_645 ?
C26 C24 C24 79(10) 5_765 2_645 ?
C26 C24 C24 79(10) 3_765 3_765 ?
C24 C24 C26 60(5) 2_645 6_645 ?
C24 C24 C26 60(5) 3_765 . ?
C24 C24 C26 43(5) 2_645 4 ?
C24 C24 C26 41(4) 3_765 6_645 ?
C24 C24 C26 67(6) 2_645 2_645 ?
C24 C24 C26 67(6) 3_765 4 ?
C24 C24 C26 41(4) 2_645 . ?
C24 C24 C26 43(5) 3_765 2_645 ?
C24 C24 C24 60.001(1) 3_765 2_645 ?
C21 C23 C22 50(2) 8_665 8_665 ?
C21 C23 C20 72(2) 8_665 8_665 ?
C22 C23 C21 126(4) . 8_665 ?
C22 C23 C22 117(3) . 8_665 ?
C22 C23 C20 130(4) . 8_665 ?
C22 C23 C20 46(3) . . ?
C22 C23 C20 34(2) 8_665 8_665 ?
C20 C23 C21 93(3) . 8_665 ?
C20 C23 C22 71(3) . 8_665 ?
C20 C23 C20 93(3) . 8_665 ?
C22 C20 C21 43(4) . . ?
C22 C20 C21 164(3) 8_665 . ?
C22 C20 C22 126(5) . 8_665 ?
C22 C20 C23 63(4) . . ?
C22 C20 C23 69(4) . 9_545 ?
C23 C20 C21 44.4(17) 9_545 . ?
C23 C20 C21 103(3) . . ?
C23 C20 C22 64(3) . 8_665 ?
C23 C20 C22 151(4) 9_545 8_665 ?
C23 C20 C23 128(4) . 9_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O2 C27 C28 -167.7(3) . . . . ?
U1 N2 C8 C9 -55.1(5) . . . . ?
U1 N2 C8 C6 133.8(3) . . . . ?
U1 N2 C2 C4 -132.7(3) . . . . ?
U1 N1 C1 C3 163.6(4) . . . . ?
Fe1 C10 C11 C12 -59.6(3) . . . . ?
Fe1 C10 C14 C13 59.3(4) . . . . ?
Fe1 C10 C9 C8 -61.0(6) . . . . ?
Fe1 C10 C9 C7 123.4(4) . . . . ?
Fe1 C17 C16 C15 59.0(4) . . . . ?
Fe1 C17 C18 C19 -59.0(4) . . . . ?
Fe1 C16 C15 C19 59.7(4) . . . . ?
Fe1 C12 C11 C10 59.2(3) . . . . ?
Fe1 C12 C13 C14 -59.2(4) . . . . ?
Fe1 C14 C13 C12 59.6(4) . . . . ?
Fe1 C19 C18 C17 59.5(4) . . . . ?
Fe1 C19 C15 C16 -59.9(4) . . . . ?
C10 C14 C13 Fe1 -58.6(4) . . . . ?
C10 C14 C13 C12 1.0(6) . . . . ?
C17 C16 C15 Fe1 -59.3(4) . . . . ?
C17 C16 C15 C19 0.4(6) . . . . ?
C16 C17 C18 Fe1 59.7(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C11 C10 C14 Fe1 -60.1(3) . . . . ?
C11 C10 C14 C13 -0.8(6) . . . . ?
C11 C10 C9 C8 30.9(8) . . . . ?
C11 C10 C9 C7 -144.7(5) . . . . ?
C11 C12 C13 Fe1 58.3(4) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C14 C10 C11 Fe1 59.8(3) . . . . ?
C14 C10 C11 C12 0.3(5) . . . . ?
C14 C10 C9 C8 -147.4(5) . . . . ?
C14 C10 C9 C7 37.0(6) . . . . ?
C13 C12 C11 Fe1 -58.8(4) . . . . ?
C13 C12 C11 C10 0.3(6) . . . . ?
C18 C17 C16 Fe1 -59.7(4) . . . . ?
C18 C17 C16 C15 -0.7(6) . . . . ?
C18 C19 C15 Fe1 60.0(4) . . . . ?
C18 C19 C15 C16 0.1(7) . . . . ?
C15 C19 C18 Fe1 -60.0(4) . . . . ?
C15 C19 C18 C17 -0.5(7) . . . . ?
O2 C27 C28 C28 -31.2(6) . . . 4 ?
N2 C8 C9 C10 -178.6(4) . . . . ?
N2 C8 C9 C7 -3.3(7) . . . . ?
N2 C8 C6 C4 3.3(5) . . . . ?
N2 C2 C4 C6 1.2(5) . . . . ?
C8 N2 C2 C4 0.9(5) . . . . ?
C8 C6 C4 C2 -2.7(5) . . . . ?
C27 O2 C27 C28 12.3(2) 4 . . . ?
C7 N1 C1 C3 0.3(6) . . . . ?
C9 C10 C11 Fe1 -118.6(5) . . . . ?
C9 C10 C11 C12 -178.2(5) . . . . ?
C9 C10 C14 Fe1 118.6(5) . . . . ?
C9 C10 C14 C13 177.8(4) . . . . ?
C9 C8 C6 C4 -166.8(4) . . . . ?
C9 C7 N1 U1 28.0(6) . . . . ?
C9 C7 N1 C1 -167.1(4) . . . . ?
C9 C7 C5 C3 166.2(5) . . . . ?
C6 C8 C9 C10 -9.6(7) . . . . ?
C6 C8 C9 C7 165.7(4) . . . . ?
N1 C7 C9 C10 -165.2(4) . . . . ?
N1 C7 C9 C8 19.2(7) . . . . ?
N1 C7 C5 C3 -1.0(6) . . . . ?
N1 C1 C3 C5 -0.9(6) . . . . ?
C1 C3 C5 C7 1.2(6) . . . . ?
C5 C7 C9 C10 29.5(7) . . . . ?
C5 C7 C9 C8 -146.1(5) . . . . ?
C5 C7 N1 U1 -164.4(3) . . . . ?
C5 C7 N1 C1 0.5(5) . . . . ?
C2 N2 C8 C9 168.6(4) . . . . ?
C2 N2 C8 C6 -2.6(5) . . . . ?
C21 C22 C23 C21 -36(16) . . . 8_665 ?
C21 C22 C23 C22 -94(15) . . . 8_665 ?
C21 C22 C23 C20 -87(14) . . . . ?
C21 C22 C23 C20 -131(13) . . . 8_665 ?
C21 C22 C20 C22 164(4) . . . 8_665 ?
C21 C22 C20 C23 -44(3) . . . 9_545 ?
C21 C22 C20 C23 157(5) . . . . ?
C21 C23 C20 C21 -125(3) 8_665 . . . ?
C21 C23 C20 C22 46(3) 8_665 . . 8_665 ?
C21 C23 C20 C22 -141(5) 8_665 . . . ?
C21 C23 C20 C23 -166(4) 8_665 . . 9_545 ?
C22 C23 C20 C21 16(4) . . . . ?
C22 C23 C20 C21 -170(4) 8_665 . . . ?
C22 C23 C20 C22 -174(6) . . . 8_665 ?
C22 C23 C20 C22 174(6) 8_665 . . . ?
C22 C23 C20 C23 -25(5) . . . 9_545 ?
C22 C23 C20 C23 148(5) 8_665 . . 9_545 ?
C26 C25 C26 C26 -134(13) 4 . . 3_765 ?
C26 C25 C26 C26 -140(10) 5_765 . . 2_645 ?
C26 C25 C26 C26 95(11) 6_645 . . 2_645 ?
C26 C25 C26 C26 160(13) 4 . . 2_645 ?
C26 C25 C26 C26 -73(10) 5_765 . . 3_765 ?
C26 C25 C26 C26 161(11) 6_645 . . 3_765 ?
C26 C25 C26 C26 -66.3(16) 3_765 . . 2_645 ?
C26 C25 C26 C26 66.3(16) 2_645 . . 3_765 ?
C26 C25 C26 C24 -160(13) 2_645 . . 2_645 ?
C26 C25 C26 C24 -54.5(16) 5_765 . . . ?
C26 C25 C26 C24 54.5(16) 6_645 . . 3_765 ?
C26 C25 C26 C24 119(2) 4 . . 3_765 ?
C26 C25 C26 C24 -106(10) 3_765 . . 3_765 ?
C26 C25 C26 C24 179.99(3) 6_645 . . . ?
C26 C25 C26 C24 61(2) 5_765 . . 2_645 ?
C26 C25 C26 C24 -115(2) 4 . . . ?
C26 C25 C26 C24 0.000(18) 4 . . 2_645 ?
C26 C25 C26 C24 -40(10) 2_645 . . 3_765 ?
C26 C25 C26 C24 -179.99(3) 5_765 . . 3_765 ?
C26 C25 C26 C24 -65(2) 6_645 . . 2_645 ?
C26 C25 C26 C24 85(11) 2_645 . . . ?
C26 C25 C26 C24 19(11) 3_765 . . . ?
C26 C25 C26 C24 134(13) 3_765 . . 2_645 ?
C26 C25 C24 C26 180.000(14) 3_765 . . 5_765 ?
C26 C25 C24 C26 180.000(15) 5_765 . . 3_765 ?
C26 C25 C24 C26 180.000(16) 2_645 . . 4 ?
C26 C25 C24 C26 180.000(12) 4 . . 2_645 ?
C26 C25 C24 C26 -147(8) 3_765 . . 4 ?
C26 C25 C24 C26 180.00(2) 6_645 . . . ?
C26 C25 C24 C26 -48(6) 2_645 . . . ?
C26 C25 C24 C26 -132(6) 6_645 . . 2_645 ?
C26 C25 C24 C26 16(10) . . . 3_765 ?
C26 C25 C24 C26 -48(6) 4 . . 6_645 ?
C26 C25 C24 C26 48(6) 6_645 . . 4 ?
C26 C25 C24 C26 -16(10) 3_765 . . . ?
C26 C25 C24 C26 147(8) 4 . . 3_765 ?
C26 C25 C24 C26 180.00(3) . . . 6_645 ?
C26 C25 C24 C26 147(8) 2_645 . . 5_765 ?
C26 C25 C24 C26 16(9) 6_645 . . 5_765 ?
C26 C25 C24 C26 -147(8) 5_765 . . 2_645 ?
C26 C25 C24 C26 48(6) . . . 2_645 ?
C26 C25 C24 C26 -164(10) . . . 5_765 ?
C26 C25 C24 C26 164(10) 3_765 . . 6_645 ?
C26 C25 C24 C26 132(6) 2_645 . . 6_645 ?
C26 C25 C24 C26 -16(10) 5_765 . . 6_645 ?
C26 C25 C24 C26 -164(10) 6_645 . . 3_765 ?
C26 C25 C24 C26 -33(8) 4 . . 5_765 ?
C26 C25 C24 C26 132(6) 4 . . . ?
C26 C25 C24 C26 33(8) 5_765 . . 4 ?
C26 C25 C24 C26 33(8) 3_765 . . 2_645 ?
C26 C25 C24 C26 164(9) 5_765 . . . ?
C26 C25 C24 C26 -33(8) 2_645 . . 3_765 ?
C26 C25 C24 C26 -132(6) . . . 4 ?
C26 C25 C24 C24 96(6) 3_765 . . 3_765 ?
C26 C25 C24 C24 -84(6) 5_765 . . 3_765 ?
C26 C25 C24 C24 63(4) 2_645 . . 3_765 ?
C26 C25 C24 C24 96(6) 5_765 . . 2_645 ?
C26 C25 C24 C24 -117(4) 4 . . 3_765 ?
C26 C25 C24 C24 112(4) 6_645 . . 2_645 ?
C26 C25 C24 C24 -68(4) 6_645 . . 3_765 ?
C26 C25 C24 C24 63(4) 4 . . 2_645 ?
C26 C25 C24 C24 -68(4) . . . 2_645 ?
C26 C25 C24 C24 112(4) . . . 3_765 ?
C26 C25 C24 C24 -84(6) 3_765 . . 2_645 ?
C26 C25 C24 C24 -117(4) 2_645 . . 2_645 ?
C24 C25 C26 C26 160(13) 2_645 . . 2_645 ?
C24 C25 C26 C26 106(10) 3_765 . . 3_765 ?
C24 C25 C26 C26 -134(13) 2_645 . . 3_765 ?
C24 C25 C26 C26 -85(11) . . . 2_645 ?
C24 C25 C26 C26 40(10) 3_765 . . 2_645 ?
C24 C25 C26 C26 -19(11) . . . 3_765 ?
C24 C25 C26 C24 115(2) . . . 2_645 ?
C24 C25 C26 C24 -119(2) 3_765 . . 2_645 ?
C24 C25 C26 C24 119(2) 2_645 . . 3_765 ?
C24 C25 C26 C24 125.5(16) 3_765 . . . ?
C24 C25 C26 C24 -115(2) 2_645 . . . ?
C24 C25 C26 C24 -125.5(16) . . . 3_765 ?
C24 C25 C24 C26 84(6) 3_765 . . 5_765 ?
C24 C25 C24 C26 117(4) 3_765 . . 4 ?
C24 C25 C24 C26 -112(4) 2_645 . . 6_645 ?
C24 C25 C24 C26 -63(4) 3_765 . . 2_645 ?
C24 C25 C24 C26 117(4) 2_645 . . 2_645 ?
C24 C25 C24 C26 -96(6) 2_645 . . 5_765 ?
C24 C25 C24 C26 -96(6) 3_765 . . 3_765 ?
C24 C25 C24 C26 84(6) 2_645 . . 3_765 ?
C24 C25 C24 C26 68(4) 2_645 . . . ?
C24 C25 C24 C26 -112(4) 3_765 . . . ?
C24 C25 C24 C26 -63(4) 2_645 . . 4 ?
C24 C25 C24 C26 68(4) 3_765 . . 6_645 ?
C24 C25 C24 C24 180.000(5) 3_765 . . 2_645 ?
C24 C25 C24 C24 180.000(4) 2_645 . . 3_765 ?
C23 C21 C22 C23 139(14) 9_545 . . . ?
C23 C21 C22 C20 59(5) 9_545 . . . ?
C23 C21 C22 C20 -43(2) 9_545 . . 9_545 ?
C23 C22 C23 C21 87(8) 9_545 . . 8_665 ?
C23 C22 C23 C22 29(9) 9_545 . . 8_665 ?
C23 C22 C23 C20 35(6) 9_545 . . . ?
C23 C22 C23 C20 -9(9) 9_545 . . 8_665 ?
C23 C22 C20 C21 -157(5) . . . . ?
C23 C22 C20 C21 44(3) 9_545 . . . ?
C23 C22 C20 C22 7(6) . . . 8_665 ?
C23 C22 C20 C22 -152(6) 9_545 . . 8_665 ?
C23 C22 C20 C23 159(4) . . . 9_545 ?
C23 C22 C20 C23 -159(4) 9_545 . . . ?
C20 C21 C22 C23 81(14) . . . . ?
C20 C21 C22 C23 -59(5) . . . 9_545 ?
C20 C21 C22 C20 -102(6) . . . 9_545 ?
C20 C22 C23 C21 51(6) . . . 8_665 ?
C20 C22 C23 C21 147(4) 9_545 . . 8_665 ?
C20 C22 C23 C22 89(5) 9_545 . . 8_665 ?
C20 C22 C23 C22 -7(6) . . . 8_665 ?
C20 C22 C23 C20 51(7) 9_545 . . 8_665 ?
C20 C22 C23 C20 -44(6) . . . 8_665 ?
C20 C22 C23 C20 95(7) 9_545 . . . ?
C20 C22 C20 C21 80(4) 9_545 . . . ?
C20 C22 C20 C22 -116(4) 9_545 . . 8_665 ?
C20 C22 C20 C23 -123(4) 9_545 . . . ?
C20 C22 C20 C23 36(3) 9_545 . . 9_545 ?
C20 C23 C20 C21 163(2) 8_665 . . . ?
C20 C23 C20 C22 -26(3) 8_665 . . 8_665 ?
C20 C23 C20 C22 148(4) 8_665 . . . ?
C20 C23 C20 C23 122(3) 8_665 . . 9_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
