# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_Emily051916_0ma
_database_code_depnum_ccdc_archive 'CCDC 1497023'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2016-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H21 N3 O4 U'
_chemical_formula_sum            'C29 H21 N3 O4 U'
_chemical_formula_weight         713.54
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
U -10.21189 10.40537 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530
16.09270 100.61300 13.3965997696
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   22.8062(10)
_cell_length_b                   7.2736(3)
_cell_length_c                   14.7805(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.3343(5)
_cell_angle_gamma                90
_cell_volume                     2431.78(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.474
_cell_measurement_theta_min      2.779
_exptl_absorpt_coefficient_mu    6.720
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.6002.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.9488
_exptl_crystal_description       block
_exptl_crystal_F_000             1320.1908
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow evaporation of DCM'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61345
_diffrn_reflns_theta_full        31.5228
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              -33
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7226
_reflns_number_total             8098
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.1844
_refine_diff_density_min         -5.5836
_refine_diff_density_rms         0.2739
_refine_ls_d_res_high            0.6797
_refine_ls_d_res_low             11.3098
_refine_ls_goodness_of_fit_ref   1.0836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     333
_refine_ls_number_reflns         8098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.0836
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+13.6822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0755
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C6(H6), C2(H2), C11(H11), C3(H3), C7(H7),
 C8(H8), C5(H5), C19(H19), C28(H28), C27(H27), C25(H25), C24(H24), C22(H22),
 C23(H23)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
U1 U 0.266570(6) 0.670281(17) 0.344478(8) 0.01133(4) Uani 1.000000 .
O2 O 0.21360(12) 0.7009(4) 0.20471(18) 0.0170(5) Uani 1.000000 .
N1 N 0.33481(15) 0.7175(4) 0.4877(2) 0.0154(6) Uani 1.000000 .
N2 N 0.19037(14) 0.4179(4) 0.3165(2) 0.0131(5) Uani 1.000000 .
N3 N 0.25672(14) 0.4501(4) 0.4773(2) 0.0127(5) Uani 1.000000 .
C16 C 0.22224(16) 0.1657(5) 0.5326(2) 0.0151(6) Uani 1.000000 .
H16 H 0.20311(16) 0.0506(5) 0.5206(2) 0.0182(7) Uiso 1.000000 R
C12 C 0.31006(18) 0.6796(5) 0.5724(2) 0.0176(7) Uani 1.000000 .
H12a H 0.34209(18) 0.6759(5) 0.6243(2) 0.0212(8) Uiso 1.000000 R
H12b H 0.28199(18) 0.7781(5) 0.5840(2) 0.0212(8) Uiso 1.000000 R
C10 C 0.42170(17) 0.8071(5) 0.4181(3) 0.0158(7) Uani 1.000000 .
C13 C 0.27843(16) 0.4964(5) 0.5633(2) 0.0136(6) Uani 1.000000 .
C17 C 0.22903(16) 0.2866(5) 0.4620(2) 0.0125(6) Uani 1.000000 .
C15 C 0.24404(18) 0.2166(6) 0.6211(3) 0.0184(7) Uani 1.000000 .
H15 H 0.23960(18) 0.1366(6) 0.6705(3) 0.0221(9) Uiso 1.000000 R
C14 C 0.27230(18) 0.3845(5) 0.6371(2) 0.0169(7) Uani 1.000000 .
H14 H 0.28709(18) 0.4217(5) 0.6973(2) 0.0203(8) Uiso 1.000000 R
C9 C 0.48553(18) 0.8040(5) 0.4312(3) 0.0186(7) Uani 1.000000 .
C6 C 0.6105(2) 0.8122(6) 0.4530(4) 0.0314(10) Uani 1.000000 .
H6 H 0.6525(2) 0.8172(6) 0.4615(4) 0.0376(12) Uiso 1.000000 R
C2 C 0.4239(2) 0.9706(6) 0.2745(3) 0.0241(8) Uani 1.000000 .
H2 H 0.4034(2) 1.0295(6) 0.2224(3) 0.0289(10) Uiso 1.000000 R
C11 C 0.39047(18) 0.7518(5) 0.4933(3) 0.0163(7) Uani 1.000000 .
H11 H 0.41307(18) 0.7398(5) 0.5516(3) 0.0196(8) Uiso 1.000000 R
C1 C 0.39099(18) 0.8868(5) 0.3394(3) 0.0179(7) Uani 1.000000 .
C4 C 0.51680(19) 0.8844(6) 0.3631(3) 0.0217(8) Uani 1.000000 .
C3 C 0.4840(2) 0.9677(6) 0.2857(3) 0.0252(9) Uani 1.000000 .
H3 H 0.5045(2) 1.0227(6) 0.2407(3) 0.0302(10) Uiso 1.000000 R
C7 C 0.5804(2) 0.7308(6) 0.5196(4) 0.0296(10) Uani 1.000000 .
H7 H 0.6020(2) 0.6790(6) 0.5727(4) 0.0355(12) Uiso 1.000000 R
C8 C 0.51934(19) 0.7258(6) 0.5080(3) 0.0228(8) Uani 1.000000 .
H8 H 0.49958(19) 0.6680(6) 0.5532(3) 0.0274(10) Uiso 1.000000 R
C5 C 0.5795(2) 0.8846(6) 0.3757(3) 0.0281(9) Uani 1.000000 .
H5 H 0.6003(2) 0.9356(6) 0.3299(3) 0.0337(11) Uiso 1.000000 R
C20 C 0.11739(17) 0.5694(5) 0.2060(3) 0.0163(7) Uani 1.000000 .
C18 C 0.20842(18) 0.2459(5) 0.3636(3) 0.0159(7) Uani 1.000000 .
H18a H 0.17466(18) 0.1594(5) 0.3587(3) 0.0191(8) Uiso 1.000000 R
H18b H 0.24077(18) 0.1880(5) 0.3350(3) 0.0191(8) Uiso 1.000000 R
C19 C 0.13988(16) 0.4216(5) 0.2666(2) 0.0153(7) Uani 1.000000 .
H19 H 0.11497(16) 0.3177(5) 0.2697(2) 0.0183(8) Uiso 1.000000 R
C21 C 0.05564(17) 0.5688(6) 0.1688(3) 0.0200(7) Uani 1.000000 .
C28 C 0.1348(2) 0.8183(7) 0.1038(3) 0.0309(10) Uani 1.000000 .
H28 H 0.1611(2) 0.9045(7) 0.0822(3) 0.0371(12) Uiso 1.000000 R
C29 C 0.15660(17) 0.6964(5) 0.1745(3) 0.0162(7) Uani 1.000000 .
C27 C 0.0775(2) 0.8159(6) 0.0656(3) 0.0304(10) Uani 1.000000 .
H27 H 0.0649(2) 0.8980(6) 0.0170(3) 0.0365(12) Uiso 1.000000 R
C25 C -0.0238(2) 0.6881(7) 0.0564(3) 0.0301(10) Uani 1.000000 .
H25 H -0.0369(2) 0.7702(7) 0.0081(3) 0.0361(12) Uiso 1.000000 R
C26 C 0.03586(19) 0.6932(6) 0.0967(3) 0.0236(8) Uani 1.000000 .
C24 C -0.0629(2) 0.5666(8) 0.0862(4) 0.0347(11) Uani 1.000000 .
H24 H -0.1026(2) 0.5622(8) 0.0573(4) 0.0417(13) Uiso 1.000000 R
O4 O 0.31677(12) 0.5102(4) 0.30400(18) 0.0179(5) Uani 1.000000 .
O3 O 0.21511(13) 0.8170(4) 0.3898(2) 0.0196(5) Uani 1.000000 .
C22 C 0.01318(19) 0.4501(7) 0.1993(3) 0.0292(10) Uani 1.000000 .
H22 H 0.02484(19) 0.3692(7) 0.2488(3) 0.0351(12) Uiso 1.000000 R
C23 C -0.0446(2) 0.4490(8) 0.1590(4) 0.0346(11) Uani 1.000000 .
H23 H -0.0722(2) 0.3678(8) 0.1809(4) 0.0416(13) Uiso 1.000000 R
O1 O 0.33226(13) 0.8957(4) 0.3251(2) 0.0207(6) Uani 1.000000 .


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 2.267(3) . ?
U1 N1 2.486(3) . ?
U1 N2 2.525(3) . ?
U1 N3 2.565(3) . ?
U1 O4 1.789(3) . ?
U1 O3 1.780(3) . ?
U1 O1 2.264(3) . ?
O2 C29 1.320(5) . ?
N1 C12 1.464(5) . ?
N1 C11 1.286(5) . ?
N2 C18 1.465(5) . ?
N2 C19 1.286(5) . ?
N3 C13 1.348(4) . ?
N3 C17 1.352(4) . ?
C16 C17 1.388(5) . ?
C16 C15 1.389(5) . ?
C12 C13 1.513(5) . ?
C10 C9 1.444(6) . ?
C10 C11 1.451(5) . ?
C10 C1 1.404(5) . ?
C13 C14 1.382(5) . ?
C17 C18 1.501(5) . ?
C15 C14 1.387(6) . ?
C9 C4 1.430(6) . ?
C9 C8 1.409(6) . ?
C6 C7 1.401(7) . ?
C6 C5 1.369(8) . ?
C2 C1 1.428(5) . ?
C2 C3 1.360(6) . ?
C1 O1 1.331(5) . ?
C4 C3 1.421(6) . ?
C4 C5 1.419(6) . ?
C7 C8 1.382(6) . ?
C20 C19 1.450(5) . ?
C20 C21 1.445(5) . ?
C20 C29 1.406(5) . ?
C21 C26 1.426(6) . ?
C21 C22 1.414(6) . ?
C28 C29 1.412(6) . ?
C28 C27 1.356(7) . ?
C27 C26 1.421(7) . ?
C25 C26 1.415(6) . ?
C25 C24 1.367(8) . ?
C24 C23 1.396(8) . ?
C22 C23 1.375(6) . ?

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
N1 U1 O2 164.84(10) . . ?
N2 U1 O2 69.31(10) . . ?
N2 U1 N1 125.66(10) . . ?
N3 U1 O2 132.07(10) . . ?
N3 U1 N1 62.70(10) . . ?
N3 U1 N2 62.99(9) . . ?
O4 U1 O2 92.78(11) . . ?
O4 U1 N1 90.97(11) . . ?
O4 U1 N2 85.90(11) . . ?
O4 U1 N3 88.38(11) . . ?
O3 U1 O2 89.08(12) . . ?
O3 U1 N1 88.15(12) . . ?
O3 U1 N2 91.39(12) . . ?
O3 U1 N3 87.69(11) . . ?
O3 U1 O4 175.94(13) . . ?
O1 U1 O2 95.60(10) . . ?
O1 U1 N1 69.84(10) . . ?
O1 U1 N2 163.42(10) . . ?
O1 U1 N3 132.31(10) . . ?
O1 U1 O4 88.10(12) . . ?
O1 U1 O3 95.31(12) . . ?
C29 O2 U1 133.9(2) . . ?
C12 N1 U1 115.8(2) . . ?
C11 N1 U1 126.0(3) . . ?
C11 N1 C12 117.8(3) . . ?
C18 N2 U1 113.4(2) . . ?
C19 N2 U1 128.8(3) . . ?
C19 N2 C18 117.8(3) . . ?
C13 N3 U1 120.6(2) . . ?
C17 N3 U1 120.4(2) . . ?
C17 N3 C13 119.0(3) . . ?
C15 C16 C17 118.5(3) . . ?
C13 C12 N1 108.7(3) . . ?
C11 C10 C9 118.6(3) . . ?
C1 C10 C9 120.3(3) . . ?
C1 C10 C11 120.5(4) . . ?
C12 C13 N3 114.7(3) . . ?
C14 C13 N3 122.4(3) . . ?
C14 C13 C12 122.9(3) . . ?
C16 C17 N3 121.8(3) . . ?
C18 C17 N3 114.6(3) . . ?
C18 C17 C16 123.5(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C14 C13 118.4(3) . . ?
C4 C9 C10 119.0(4) . . ?
C8 C9 C10 123.6(4) . . ?
C8 C9 C4 117.5(4) . . ?
C5 C6 C7 120.2(4) . . ?
C3 C2 C1 121.3(4) . . ?
C10 C11 N1 125.5(3) . . ?
C2 C1 C10 118.9(4) . . ?
O1 C1 C10 122.5(3) . . ?
O1 C1 C2 118.5(4) . . ?
C3 C4 C9 118.8(4) . . ?
C5 C4 C9 119.5(4) . . ?
C5 C4 C3 121.6(4) . . ?
C4 C3 C2 121.6(4) . . ?
C8 C7 C6 120.0(5) . . ?
C7 C8 C9 121.9(4) . . ?
C4 C5 C6 120.9(4) . . ?
C21 C20 C19 118.9(3) . . ?
C29 C20 C19 120.1(3) . . ?
C29 C20 C21 120.4(4) . . ?
C17 C18 N2 109.0(3) . . ?
C20 C19 N2 126.1(3) . . ?
C26 C21 C20 118.9(4) . . ?
C22 C21 C20 123.6(4) . . ?
C22 C21 C26 117.5(4) . . ?
C27 C28 C29 122.0(4) . . ?
C20 C29 O2 123.0(3) . . ?
C28 C29 O2 118.2(4) . . ?
C28 C29 C20 118.6(4) . . ?
C26 C27 C28 121.5(4) . . ?
C24 C25 C26 120.9(4) . . ?
C27 C26 C21 118.6(4) . . ?
C25 C26 C21 119.6(4) . . ?
C25 C26 C27 121.8(4) . . ?
C23 C24 C25 120.0(4) . . ?
C23 C22 C21 121.6(5) . . ?
C22 C23 C24 120.4(5) . . ?
C1 O1 U1 127.9(2) . . ?

_olex2_exptl_crystal_mounting_method 
'mounted on a glass fibre in paratone-n oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_colour            orange
####################################################################### 
# 
# 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_Emily021716_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1469301'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_audit_creation_date             2016-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2839 for OlexSys, GUI svn.r4713)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H49 N3 O4 U, C2 H3 N'
_chemical_formula_sum            'C40 H52 N3 O4 U'
_chemical_formula_weight         876.87
_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   13.9974(3)
_cell_length_b                   23.5111(5)
_cell_length_c                   23.6244(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7774.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.217
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS was used for absorption correction. wR2(int) was 0.1453 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.5149. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93148
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         1.693
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                8605
_reflns_number_total             11887
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+6.9842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0699
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H16A(0.036) H16B(0.036) H15(0.032) H13(0.035) H7(0.035)
 H4A(0.063) H4B(0.063) H4C(0.063) H6A(0.063) H6B(0.063) H6C(0.063) H5A(0.05)
 H5B(0.05) H5C(0.05) H10A(0.146) H10B(0.146) H10C(0.146) H9A(0.14) H9B(0.14)
 H9C(0.14) H11A(0.116) H11B(0.116) H11C(0.116) H18(0.046) H19(0.052) H20(0.044)
 H22A(0.038) H22B(0.038) H23(0.033) H31(0.036) H29A(0.076) H29B(0.076)
 H29C(0.076) H28A(0.07) H28B(0.07) H28C(0.07) H30A(0.065) H30B(0.065)
 H30C(0.065) H25(0.034) H36A(0.081) H36B(0.081) H36C(0.081) H34A(0.1) H34B(0.1)
 H34C(0.1) H35A(0.092) H35B(0.092) H35C(0.092) H38A(0.117) H38B(0.117)
 H38C(0.117)
 Fixed X: H16A(0.8551) H16B(0.9042) H15(0.8066) H13(0.7279) H7(0.4425)
 H4A(0.3874) H4B(0.3177) H4C(0.4304) H6A(0.3151) H6B(0.2488) H6C(0.3153)
 H5A(0.4336) H5B(0.32) H5C(0.3796) H10A(0.5254) H10B(0.4575) H10C(0.5463)
 H9A(0.591) H9B(0.4847) H9C(0.5533) H11A(0.6825) H11B(0.7091) H11C(0.7286)
 H18(1.0479) H19(1.0987) H20(0.9894) H22A(0.7804) H22B(0.8244) H23(0.7181)
 H31(0.3754) H29A(0.3496) H29B(0.3968) H29C(0.4064) H28A(0.5831) H28B(0.5726)
 H28C(0.6406) H30A(0.5496) H30B(0.4881) H30C(0.4355) H25(0.6387) H36A(0.398)
 H36B(0.3188) H36C(0.4259) H34A(0.2792) H34B(0.2459) H34C(0.2088) H35A(0.264)
 H35B(0.2991) H35C(0.3714) H38A(0.582) H38B(0.6637) H38C(0.5589)
 Fixed Y: H16A(0.2794) H16B(0.2955) H15(0.3023) H13(0.3169) H7(0.3251)
 H4A(0.4163) H4B(0.3858) H4C(0.387) H6A(0.2895) H6B(0.3263) H6C(0.3574)
 H5A(0.2766) H5B(0.2809) H5C(0.2416) H10A(0.3662) H10B(0.3613) H10C(0.4041)
 H9A(0.2325) H9B(0.2574) H9C(0.2602) H11A(0.3305) H11B(0.3672) H11C(0.3001)
 H18(0.3476) H19(0.4338) H20(0.4947) H22A(0.5126) H22B(0.4969) H23(0.4702)
 H31(0.369) H29A(0.4072) H29B(0.421) H29C(0.4655) H28A(0.4646) H28B(0.4197)
 H28C(0.4058) H30A(0.3132) H30B(0.3288) H30C(0.3153) H25(0.4345) H36A(0.2818)
 H36B(0.2995) H36C(0.3225) H34A(0.3153) H34B(0.3805) H34C(0.3385) H35A(0.4015)
 H35B(0.446) H35C(0.4249) H38A(0.4386) H38B(0.4774) H38C(0.5028)
 Fixed Z: H16A(0.2688) H16B(0.3281) H15(0.395) H13(0.4817) H7(0.4885)
 H4A(0.3736) H4B(0.3292) H4C(0.318) H6A(0.4449) H6B(0.4036) H6C(0.4491)
 H5A(0.3125) H5B(0.3185) H5C(0.3611) H10A(0.6264) H10B(0.5722) H10C(0.5715)
 H9A(0.5639) H9B(0.5674) H9C(0.6216) H11A(0.6262) H11B(0.5714) H11C(0.5721)
 H18(0.2872) H19(0.2476) H20(0.2057) H22A(0.2185) H22B(0.1578) H23(0.1033)
 H31(0.0408) H29A(-0.0417) H29B(-0.1019) H29C(-0.0509) H28A(-0.0629) H28B(-
 0.1135) H28C(-0.0608) H30A(-0.0441) H30B(-0.099) H30C(-0.0404) H25(0.0264)
 H36A(0.1632) H36B(0.2087) H36C(0.2149) H34A(0.0918) H34B(0.0914) H34C(0.14)
 H35A(0.214) H35B(0.1672) H35C(0.2153) H38A(0.4301) H38B(0.4025) H38C(0.4122)
;
_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 0.65763(2) 0.37724(2) 0.25407(2) 0.02073(3) Uani 1 1 d . . . . .
O1 O 0.57264(13) 0.32834(8) 0.31892(7) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.53233(13) 0.40290(8) 0.19938(7) 0.0270(4) Uani 1 1 d . . . . .
O3 O 0.67375(13) 0.31750(8) 0.20892(8) 0.0294(4) Uani 1 1 d . . . . .
O4 O 0.65065(13) 0.43798(8) 0.29957(8) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.76819(15) 0.32466(10) 0.32081(9) 0.0250(5) Uani 1 1 d . . . . .
N2 N 0.71366(16) 0.44649(9) 0.18043(9) 0.0255(5) Uani 1 1 d . . . . .
N4 N 0.6545(3) 0.5110(2) 0.52710(18) 0.0970(15) Uani 1 1 d . . . . .
N3 N 0.84151(15) 0.39713(11) 0.24610(8) 0.0239(4) Uani 1 1 d . . . . .
C17 C 0.9050(2) 0.36163(12) 0.27109(11) 0.0268(6) Uani 1 1 d . . . . .
C16 C 0.86207(19) 0.30974(13) 0.29752(12) 0.0300(6) Uani 1 1 d . . . . .
H16A H 0.8551 0.2794 0.2688 0.036 Uiso 1 1 calc R U . . .
H16B H 0.9042 0.2955 0.3281 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7535(2) 0.31526(12) 0.37346(11) 0.0267(6) Uani 1 1 d . . . . .
H15 H 0.8066 0.3023 0.3950 0.032 Uiso 1 1 calc R U . . .
C14 C 0.66393(19) 0.32237(12) 0.40353(11) 0.0255(6) Uani 1 1 d . . . . .
C13 C 0.6676(2) 0.32013(12) 0.46353(11) 0.0294(6) Uani 1 1 d . . . . .
H13 H 0.7279 0.3169 0.4817 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5863(2) 0.32255(12) 0.49590(11) 0.0290(6) Uani 1 1 d . . . . .
C7 C 0.4995(2) 0.32464(12) 0.46667(12) 0.0294(6) Uani 1 1 d . . . . .
H7 H 0.4425 0.3251 0.4885 0.035 Uiso 1 1 calc R U . . .
C2 C 0.49015(19) 0.32607(11) 0.40805(11) 0.0248(5) Uani 1 1 d . . . . .
C1 C 0.57497(19) 0.32638(11) 0.37510(11) 0.0242(6) Uani 1 1 d . . . . .
C3 C 0.3917(2) 0.32761(13) 0.37975(12) 0.0303(6) Uani 1 1 d . . . . .
C4 C 0.3808(2) 0.38437(14) 0.34716(15) 0.0421(8) Uani 1 1 d . . . . .
H4A H 0.3874 0.4163 0.3736 0.063 Uiso 1 1 calc R U . . .
H4B H 0.3177 0.3858 0.3292 0.063 Uiso 1 1 calc R U . . .
H4C H 0.4304 0.3870 0.3180 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3104(2) 0.32495(16) 0.42328(14) 0.0417(8) Uani 1 1 d . . . . .
H6A H 0.3151 0.2895 0.4449 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2488 0.3263 0.4036 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3153 0.3574 0.4491 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3802(2) 0.27714(13) 0.33931(12) 0.0331(7) Uani 1 1 d . . . . .
H5A H 0.4336 0.2766 0.3125 0.050 Uiso 1 1 calc R U . . .
H5B H 0.3200 0.2809 0.3185 0.050 Uiso 1 1 calc R U . . .
H5C H 0.3796 0.2416 0.3611 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5871(2) 0.31991(15) 0.56117(12) 0.0399(8) Uani 1 1 d . . . . .
C10 C 0.5233(4) 0.3671(2) 0.58498(17) 0.0974(19) Uani 1 1 d . . . . .
H10A H 0.5254 0.3662 0.6264 0.146 Uiso 1 1 calc R U . . .
H10B H 0.4575 0.3613 0.5722 0.146 Uiso 1 1 calc R U . . .
H10C H 0.5463 0.4041 0.5715 0.146 Uiso 1 1 calc R U . . .
C9 C 0.5508(4) 0.2625(2) 0.58018(15) 0.0932(19) Uani 1 1 d . . . . .
H9A H 0.5910 0.2325 0.5639 0.140 Uiso 1 1 calc R U . . .
H9B H 0.4847 0.2574 0.5674 0.140 Uiso 1 1 calc R U . . .
H9C H 0.5533 0.2602 0.6216 0.140 Uiso 1 1 calc R U . . .
C11 C 0.6854(3) 0.3303(2) 0.58478(15) 0.0771(15) Uani 1 1 d . . . . .
H11A H 0.6825 0.3305 0.6262 0.116 Uiso 1 1 calc R U . . .
H11B H 0.7091 0.3672 0.5714 0.116 Uiso 1 1 calc R U . . .
H11C H 0.7286 0.3001 0.5721 0.116 Uiso 1 1 calc R U . . .
C18 C 1.0034(2) 0.37344(14) 0.27116(14) 0.0383(8) Uani 1 1 d . . . . .
H18 H 1.0479 0.3476 0.2872 0.046 Uiso 1 1 calc R U . . .
C19 C 1.0329(2) 0.42394(17) 0.24701(12) 0.0431(8) Uani 1 1 d . . . . .
H19 H 1.0987 0.4338 0.2476 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9688(2) 0.45994(14) 0.22221(12) 0.0363(7) Uani 1 1 d . . . . .
H20 H 0.9894 0.4947 0.2057 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8732(2) 0.44481(12) 0.22153(11) 0.0274(6) Uani 1 1 d . . . . .
C22 C 0.7983(2) 0.48069(13) 0.19326(12) 0.0315(6) Uani 1 1 d . . . . .
H22A H 0.7804 0.5126 0.2185 0.038 Uiso 1 1 calc R U . . .
H22B H 0.8244 0.4969 0.1578 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6818(2) 0.44864(12) 0.12961(11) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.7181 0.4702 0.1033 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5961(2) 0.42166(12) 0.10823(11) 0.0266(6) Uani 1 1 d . . . . .
C37 C 0.5223(2) 0.40173(12) 0.14352(10) 0.0250(5) Uani 1 1 d . . . . .
C32 C 0.4361(2) 0.38304(12) 0.11709(11) 0.0286(6) Uani 1 1 d . . . . .
C31 C 0.4324(2) 0.38235(12) 0.05821(11) 0.0303(6) Uani 1 1 d . . . . .
H31 H 0.3754 0.3690 0.0408 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5074(2) 0.40005(12) 0.02274(11) 0.0287(6) Uani 1 1 d . . . . .
C27 C 0.4970(2) 0.39605(13) -0.04183(12) 0.0338(7) Uani 1 1 d . . . . .
C29 C 0.4041(3) 0.42505(16) -0.06080(14) 0.0504(9) Uani 1 1 d . . . . .
H29A H 0.3496 0.4072 -0.0417 0.076 Uiso 1 1 calc R U . . .
H29B H 0.3968 0.4210 -0.1019 0.076 Uiso 1 1 calc R U . . .
H29C H 0.4064 0.4655 -0.0509 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5809(3) 0.42404(16) -0.07253(12) 0.0469(9) Uani 1 1 d . . . . .
H28A H 0.5831 0.4646 -0.0629 0.070 Uiso 1 1 calc R U . . .
H28B H 0.5726 0.4197 -0.1135 0.070 Uiso 1 1 calc R U . . .
H28C H 0.6406 0.4058 -0.0608 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4921(3) 0.33253(14) -0.05779(12) 0.0433(8) Uani 1 1 d . . . . .
H30A H 0.5496 0.3132 -0.0441 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4881 0.3288 -0.0990 0.065 Uiso 1 1 calc R U . . .
H30C H 0.4355 0.3153 -0.0404 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5875(2) 0.42058(12) 0.04890(11) 0.0286(6) Uani 1 1 d . . . . .
H25 H 0.6387 0.4345 0.0264 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3499(2) 0.36415(17) 0.15246(13) 0.0413(8) Uani 1 1 d . . . . .
C36 C 0.3754(3) 0.31238(18) 0.18797(14) 0.0539(10) Uani 1 1 d . . . . .
H36A H 0.3980 0.2818 0.1632 0.081 Uiso 1 1 calc R U . . .
H36B H 0.3188 0.2995 0.2087 0.081 Uiso 1 1 calc R U . . .
H36C H 0.4259 0.3225 0.2149 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2630(2) 0.3482(2) 0.11553(15) 0.0667(13) Uani 1 1 d . . . . .
H34A H 0.2792 0.3153 0.0918 0.100 Uiso 1 1 calc R U . . .
H34B H 0.2459 0.3805 0.0914 0.100 Uiso 1 1 calc R U . . .
H34C H 0.2088 0.3385 0.1400 0.100 Uiso 1 1 calc R U . . .
C35 C 0.3182(2) 0.4136(2) 0.19071(16) 0.0615(12) Uani 1 1 d . . . . .
H35A H 0.2640 0.4015 0.2140 0.092 Uiso 1 1 calc R U . . .
H35B H 0.2991 0.4460 0.1672 0.092 Uiso 1 1 calc R U . . .
H35C H 0.3714 0.4249 0.2153 0.092 Uiso 1 1 calc R U . . .
C38 C 0.6078(4) 0.4773(2) 0.42751(17) 0.0778(14) Uani 1 1 d . . . . .
H38A H 0.5820 0.4386 0.4301 0.117 Uiso 1 1 calc R U . . .
H38B H 0.6637 0.4774 0.4025 0.117 Uiso 1 1 calc R U . . .
H38C H 0.5589 0.5028 0.4122 0.117 Uiso 1 1 calc R U . . .
C39 C 0.6357(3) 0.49659(18) 0.48321(18) 0.0577(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.2548(18) . ?
U1 O2 2.2603(18) . ?
U1 O3 1.7780(19) . ?
U1 O4 1.7901(18) . ?
U1 N1 2.532(2) . ?
U1 N2 2.508(2) . ?
U1 N3 2.623(2) . ?
O1 C1 1.328(3) . ?
O2 C37 1.327(3) . ?
N1 C16 1.467(3) . ?
N1 C15 1.280(3) . ?
N2 C22 1.464(3) . ?
N2 C23 1.282(3) . ?
N4 C39 1.122(5) . ?
N3 C17 1.355(4) . ?
N3 C21 1.338(4) . ?
C17 C16 1.497(4) . ?
C17 C18 1.404(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.451(4) . ?
C14 C13 1.419(4) . ?
C14 C1 1.418(4) . ?
C13 H13 0.9500 . ?
C13 C8 1.372(4) . ?
C8 C7 1.398(4) . ?
C8 C12 1.543(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.391(4) . ?
C2 C1 1.420(4) . ?
C2 C3 1.532(4) . ?
C3 C4 1.548(4) . ?
C3 C6 1.535(4) . ?
C3 C5 1.532(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 C10 1.531(6) . ?
C12 C9 1.511(5) . ?
C12 C11 1.505(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(4) . ?
C21 C22 1.502(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.447(4) . ?
C24 C37 1.409(4) . ?
C24 C25 1.407(4) . ?
C37 C32 1.427(4) . ?
C32 C31 1.392(4) . ?
C32 C33 1.534(4) . ?
C31 H31 0.9500 . ?
C31 C26 1.407(4) . ?
C26 C27 1.535(4) . ?
C26 C25 1.368(4) . ?
C27 C29 1.536(4) . ?
C27 C28 1.529(4) . ?
C27 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C25 H25 0.9500 . ?
C33 C36 1.521(5) . ?
C33 C34 1.543(4) . ?
C33 C35 1.538(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.445(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 96.61(6) . . ?
O1 U1 N1 69.53(7) . . ?
O1 U1 N2 165.27(7) . . ?
O1 U1 N3 131.10(7) . . ?
O2 U1 N1 163.87(7) . . ?
O2 U1 N2 70.91(7) . . ?
O2 U1 N3 132.29(7) . . ?
O3 U1 O1 94.12(8) . . ?
O3 U1 O2 88.07(8) . . ?
O3 U1 O4 175.83(9) . . ?
O3 U1 N1 84.86(8) . . ?
O3 U1 N2 93.27(8) . . ?
O3 U1 N3 88.47(8) . . ?
O4 U1 O1 88.28(8) . . ?
O4 U1 O2 95.05(8) . . ?
O4 U1 N1 92.80(8) . . ?
O4 U1 N2 85.16(8) . . ?
O4 U1 N3 87.38(8) . . ?
N1 U1 N3 62.09(7) . . ?
N2 U1 N1 123.90(7) . . ?
N2 U1 N3 61.81(7) . . ?
C1 O1 U1 133.14(17) . . ?
C37 O2 U1 130.17(16) . . ?
C16 N1 U1 115.51(16) . . ?
C15 N1 U1 126.26(19) . . ?
C15 N1 C16 117.8(2) . . ?
C22 N2 U1 117.78(16) . . ?
C23 N2 U1 124.48(19) . . ?
C23 N2 C22 117.0(2) . . ?
C17 N3 U1 120.18(18) . . ?
C21 N3 U1 120.37(18) . . ?
C21 N3 C17 119.2(2) . . ?
N3 C17 C16 114.9(2) . . ?
N3 C17 C18 121.5(3) . . ?
C18 C17 C16 123.7(3) . . ?
N1 C16 C17 108.7(2) . . ?
N1 C16 H16A 109.9 . . ?
N1 C16 H16B 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N1 C15 H15 116.8 . . ?
N1 C15 C14 126.5(3) . . ?
C14 C15 H15 116.8 . . ?
C13 C14 C15 117.0(2) . . ?
C1 C14 C15 122.3(2) . . ?
C1 C14 C13 120.5(2) . . ?
C14 C13 H13 119.2 . . ?
C8 C13 C14 121.7(3) . . ?
C8 C13 H13 119.2 . . ?
C13 C8 C7 116.5(2) . . ?
C13 C8 C12 123.3(3) . . ?
C7 C8 C12 120.1(3) . . ?
C8 C7 H7 117.5 . . ?
C2 C7 C8 125.0(3) . . ?
C2 C7 H7 117.5 . . ?
C7 C2 C1 117.8(2) . . ?
C7 C2 C3 121.3(2) . . ?
C1 C2 C3 120.8(2) . . ?
O1 C1 C14 119.8(2) . . ?
O1 C1 C2 121.8(2) . . ?
C14 C1 C2 118.3(2) . . ?
C2 C3 C4 109.0(2) . . ?
C2 C3 C6 111.9(2) . . ?
C6 C3 C4 107.2(3) . . ?
C5 C3 C2 110.4(2) . . ?
C5 C3 C4 110.3(3) . . ?
C5 C3 C6 108.0(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C10 C12 C8 109.5(3) . . ?
C9 C12 C8 109.3(3) . . ?
C9 C12 C10 110.1(4) . . ?
C11 C12 C8 111.7(3) . . ?
C11 C12 C10 106.2(4) . . ?
C11 C12 C9 110.0(3) . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
C12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C18 H18 121.2 . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 H18 121.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.7(3) . . ?
C21 C20 H20 120.6 . . ?
N3 C21 C20 122.0(3) . . ?
N3 C21 C22 115.6(2) . . ?
C20 C21 C22 122.3(3) . . ?
N2 C22 C21 110.4(2) . . ?
N2 C22 H22A 109.6 . . ?
N2 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N2 C23 H23 116.6 . . ?
N2 C23 C24 126.7(3) . . ?
C24 C23 H23 116.6 . . ?
C37 C24 C23 123.2(2) . . ?
C25 C24 C23 115.3(3) . . ?
C25 C24 C37 121.4(2) . . ?
O2 C37 C24 120.2(2) . . ?
O2 C37 C32 122.1(2) . . ?
C24 C37 C32 117.6(2) . . ?
C37 C32 C33 121.0(2) . . ?
C31 C32 C37 118.2(3) . . ?
C31 C32 C33 120.8(3) . . ?
C32 C31 H31 117.8 . . ?
C32 C31 C26 124.3(3) . . ?
C26 C31 H31 117.8 . . ?
C31 C26 C27 120.2(3) . . ?
C25 C26 C31 116.5(2) . . ?
C25 C26 C27 123.3(3) . . ?
C26 C27 C29 110.1(3) . . ?
C26 C27 C30 107.9(2) . . ?
C29 C27 C30 108.7(3) . . ?
C28 C27 C26 111.8(2) . . ?
C28 C27 C29 108.7(3) . . ?
C28 C27 C30 109.6(3) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C32 C33 C34 112.5(3) . . ?
C32 C33 C35 109.1(3) . . ?
C36 C33 C32 110.3(3) . . ?
C36 C33 C34 107.6(3) . . ?
C36 C33 C35 110.4(3) . . ?
C35 C33 C34 106.8(3) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N4 C39 C38 177.7(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23 N4 0.95 2.71 3.642(5) 167.5 6_755
C38 H38B O4 0.98 2.61 3.217(4) 120.4 .
C38 H38B O4 0.98 2.61 3.217(4) 120.4 .
C38 H38B O4 0.98 2.61 3.217(4) 120.4 .
C38 H38B O4 0.98 2.61 3.217(4) 120.4 .

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 O1 C1 C14 -45.0(4) . . . . ?
U1 O1 C1 C2 137.3(2) . . . . ?
U1 O2 C37 C24 -44.9(4) . . . . ?
U1 O2 C37 C32 138.0(2) . . . . ?
U1 N1 C16 C17 49.9(3) . . . . ?
U1 N1 C15 C14 13.1(4) . . . . ?
U1 N2 C22 C21 41.9(3) . . . . ?
U1 N2 C23 C24 14.3(4) . . . . ?
U1 N3 C17 C16 5.3(3) . . . . ?
U1 N3 C17 C18 -175.2(2) . . . . ?
U1 N3 C21 C20 172.5(2) . . . . ?
U1 N3 C21 C22 -7.5(3) . . . . ?
O2 C37 C32 C31 -179.0(3) . . . . ?
O2 C37 C32 C33 1.0(4) . . . . ?
N1 C15 C14 C13 -168.2(3) . . . . ?
N1 C15 C14 C1 17.2(5) . . . . ?
N2 C23 C24 C37 17.7(5) . . . . ?
N2 C23 C24 C25 -167.3(3) . . . . ?
N3 C17 C16 N1 -34.7(3) . . . . ?
N3 C17 C18 C19 2.8(4) . . . . ?
N3 C21 C22 N2 -21.0(3) . . . . ?
C17 N3 C21 C20 -1.9(4) . . . . ?
C17 N3 C21 C22 178.1(2) . . . . ?
C17 C18 C19 C20 -2.3(5) . . . . ?
C16 N1 C15 C14 -174.4(3) . . . . ?
C16 C17 C18 C19 -177.7(3) . . . . ?
C15 N1 C16 C17 -123.4(3) . . . . ?
C15 C14 C13 C8 -175.6(3) . . . . ?
C15 C14 C1 O1 -5.5(4) . . . . ?
C15 C14 C1 C2 172.2(3) . . . . ?
C14 C13 C8 C7 2.9(4) . . . . ?
C14 C13 C8 C12 179.6(3) . . . . ?
C13 C14 C1 O1 -179.9(2) . . . . ?
C13 C14 C1 C2 -2.2(4) . . . . ?
C13 C8 C7 C2 -1.9(4) . . . . ?
C13 C8 C12 C10 132.7(4) . . . . ?
C13 C8 C12 C9 -106.6(4) . . . . ?
C13 C8 C12 C11 15.4(5) . . . . ?
C8 C7 C2 C1 -1.1(4) . . . . ?
C8 C7 C2 C3 179.3(3) . . . . ?
C7 C8 C12 C10 -50.7(4) . . . . ?
C7 C8 C12 C9 70.0(4) . . . . ?
C7 C8 C12 C11 -168.0(3) . . . . ?
C7 C2 C1 O1 -179.3(2) . . . . ?
C7 C2 C1 C14 3.1(4) . . . . ?
C7 C2 C3 C4 116.1(3) . . . . ?
C7 C2 C3 C6 -2.3(4) . . . . ?
C7 C2 C3 C5 -122.5(3) . . . . ?
C1 C14 C13 C8 -0.9(4) . . . . ?
C1 C2 C3 C4 -63.5(3) . . . . ?
C1 C2 C3 C6 178.1(3) . . . . ?
C1 C2 C3 C5 57.8(3) . . . . ?
C3 C2 C1 O1 0.4(4) . . . . ?
C3 C2 C1 C14 -177.3(2) . . . . ?
C12 C8 C7 C2 -178.8(3) . . . . ?
C18 C17 C16 N1 145.8(3) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 N3 2.4(4) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
C20 C21 C22 N2 159.0(3) . . . . ?
C21 N3 C17 C16 179.7(2) . . . . ?
C21 N3 C17 C18 -0.8(4) . . . . ?
C22 N2 C23 C24 -175.7(3) . . . . ?
C23 N2 C22 C21 -128.8(3) . . . . ?
C23 C24 C37 O2 -5.6(4) . . . . ?
C23 C24 C37 C32 171.6(3) . . . . ?
C23 C24 C25 C26 -175.4(3) . . . . ?
C24 C37 C32 C31 3.8(4) . . . . ?
C24 C37 C32 C33 -176.2(3) . . . . ?
C37 C24 C25 C26 -0.2(4) . . . . ?
C37 C32 C31 C26 -1.4(4) . . . . ?
C37 C32 C33 C36 -62.4(4) . . . . ?
C37 C32 C33 C34 177.5(3) . . . . ?
C37 C32 C33 C35 59.1(4) . . . . ?
C32 C31 C26 C27 178.3(3) . . . . ?
C32 C31 C26 C25 -1.9(4) . . . . ?
C31 C32 C33 C36 117.6(3) . . . . ?
C31 C32 C33 C34 -2.6(5) . . . . ?
C31 C32 C33 C35 -120.9(3) . . . . ?
C31 C26 C27 C29 52.0(4) . . . . ?
C31 C26 C27 C28 173.0(3) . . . . ?
C31 C26 C27 C30 -66.5(4) . . . . ?
C31 C26 C25 C24 2.7(4) . . . . ?
C27 C26 C25 C24 -177.5(3) . . . . ?
C25 C24 C37 O2 179.6(3) . . . . ?
C25 C24 C37 C32 -3.1(4) . . . . ?
C25 C26 C27 C29 -127.8(3) . . . . ?
C25 C26 C27 C28 -6.8(4) . . . . ?
C25 C26 C27 C30 113.7(3) . . . . ?
C33 C32 C31 C26 178.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

