# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_comp_3
_database_code_depnum_ccdc_archive 'CCDC 1954718'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;CCTN, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H82 N6 O2 U'
_chemical_formula_sum            'C55 H82 N6 O2 U'
_chemical_formula_weight         1097.29

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3531(7)
_cell_length_b                   13.9911(6)
_cell_length_c                   16.8717(9)
_cell_angle_alpha                103.238(3)
_cell_angle_beta                 108.535(2)
_cell_angle_gamma                108.528(3)
_cell_volume                     2635.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3581
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      24.01

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.124
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12820
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.871
_reflns_number_total             8104
_reflns_number_gt                6370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8104
_refine_ls_number_parameters     580
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.42279(3) 0.48160(3) 0.72651(2) 0.02448(13) Uani 1 1 d . . . . .
O1 O 0.3033(5) 0.3794(5) 0.5878(4) 0.0284(14) Uani 1 1 d . . . . .
O2 O 0.3145(5) 0.5180(5) 0.7895(4) 0.0251(14) Uani 1 1 d . . . . .
N1 N 0.5679(6) 0.4230(6) 0.6631(4) 0.0237(16) Uani 1 1 d . . . . .
N2 N 0.7744(6) 0.7393(6) 0.8247(5) 0.0268(17) Uani 1 1 d . . . . .
N3 N 0.5835(6) 0.6342(6) 0.8893(4) 0.0238(16) Uani 1 1 d . . . . .
N4 N 0.7398(6) 0.4339(6) 0.8475(5) 0.0268(18) Uani 1 1 d . . . . .
N5 N 0.4302(6) 0.6007(6) 0.6879(5) 0.0214(15) Uani 1 1 d . . . . .
N6 N 0.3979(6) 0.3590(6) 0.7622(5) 0.0261(17) Uani 1 1 d . . . . .
C1 C 0.6818(7) 0.5163(7) 0.6906(5) 0.0230(19) Uani 1 1 d . . . . .
H1A H 0.7277 0.4887 0.6635 0.028 Uiso 1 1 calc R U . . .
H1B H 0.7251 0.5421 0.7566 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6776(8) 0.6140(8) 0.6658(6) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.6813 0.6048 0.6070 0.039 Uiso 1 1 calc R U . . .
H2B H 0.6027 0.6173 0.6598 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7776(8) 0.7199(8) 0.7361(6) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.8527 0.7175 0.7410 0.039 Uiso 1 1 calc R U . . .
H3B H 0.7729 0.7806 0.7167 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6805(7) 0.7720(7) 0.8282(6) 0.0241(19) Uani 1 1 d . . . . .
H4A H 0.6149 0.7354 0.7676 0.029 Uiso 1 1 calc R U . . .
H4B H 0.7100 0.8509 0.8411 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6328(8) 0.7494(8) 0.8947(6) 0.027(2) Uani 1 1 d . . . . .
H5A H 0.5708 0.7753 0.8883 0.032 Uiso 1 1 calc R U . . .
H5B H 0.6960 0.7938 0.9557 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6838(7) 0.6089(8) 0.9310(6) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.7376 0.6682 0.9898 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7263 0.6093 0.8925 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6554(8) 0.5031(8) 0.9458(6) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.5764 0.4501 0.9003 0.035 Uiso 1 1 calc R U . . .
H7B H 0.6553 0.5145 1.0059 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7439(8) 0.4576(8) 0.9393(6) 0.029(2) Uani 1 1 d . . . . .
H8A H 0.8232 0.5108 0.9842 0.035 Uiso 1 1 calc R U . . .
H8B H 0.7258 0.3903 0.9526 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6356(8) 0.3416(8) 0.7815(6) 0.027(2) Uani 1 1 d . . . . .
H9A H 0.5719 0.3396 0.8001 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6476 0.2758 0.7836 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5928(8) 0.3334(8) 0.6828(6) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.6525 0.3268 0.6618 0.033 Uiso 1 1 calc R U . . .
H10B H 0.5210 0.2654 0.6465 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8865(9) 0.8177(10) 0.8971(7) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.8809 0.8285 0.9547 0.067 Uiso 1 1 calc R U . . .
H11B H 0.9459 0.7908 0.8973 0.067 Uiso 1 1 calc R U . . .
H11C H 0.9082 0.8868 0.8880 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8440(8) 0.4243(8) 0.8465(6) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.9127 0.4889 0.8925 0.048 Uiso 1 1 calc R U . . .
H12B H 0.8464 0.3599 0.8592 0.048 Uiso 1 1 calc R U . . .
H12C H 0.8434 0.4175 0.7873 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5015(8) 0.3847(8) 0.5633(5) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.4835 0.4437 0.5490 0.036 Uiso 1 1 calc R U . . .
H13B H 0.5532 0.3722 0.5351 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3906(8) 0.2843(8) 0.5208(6) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.3811(9) 0.1887(9) 0.4645(6) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.4482 0.1879 0.4565 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2796(9) 0.0961(8) 0.4201(6) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.1802(8) 0.1018(8) 0.4308(6) 0.027(2) Uani 1 1 d . . . . .
H17 H 0.1081 0.0391 0.4003 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1848(8) 0.1972(8) 0.4852(6) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.2911(8) 0.2866(8) 0.5319(5) 0.024(2) Uani 1 1 d . . . . .
C20 C 0.2695(9) -0.0103(8) 0.3629(7) 0.039(2) Uani 1 1 d . . . . .
C21 C 0.3698(14) 0.0066(14) 0.3346(10) 0.085(4) Uani 1 1 d . U . . .
H21A H 0.3742 0.0596 0.3052 0.127 Uiso 1 1 calc R U . . .
H21B H 0.4432 0.0334 0.3879 0.127 Uiso 1 1 calc R U . . .
H21C H 0.3563 -0.0625 0.2928 0.127 Uiso 1 1 calc R U . . .
C22 C 0.1638(15) -0.0600(15) 0.2735(11) 0.095(5) Uani 1 1 d . U . . .
H22A H 0.1698 -0.0094 0.2417 0.143 Uiso 1 1 calc R U . . .
H22B H 0.1603 -0.1276 0.2371 0.143 Uiso 1 1 calc R U . . .
H22C H 0.0931 -0.0753 0.2837 0.143 Uiso 1 1 calc R U . . .
C23 C 0.2570(15) -0.0871(15) 0.4068(11) 0.099(5) Uani 1 1 d . U . . .
H23A H 0.3242 -0.0572 0.4651 0.149 Uiso 1 1 calc R U . . .
H23B H 0.1854 -0.1022 0.4159 0.149 Uiso 1 1 calc R U . . .
H23C H 0.2527 -0.1545 0.3694 0.149 Uiso 1 1 calc R U . . .
C24 C 0.0716(8) 0.2015(8) 0.4883(6) 0.029(2) Uani 1 1 d . . . . .
C25 C -0.0365(8) 0.0958(9) 0.4273(7) 0.042(3) Uani 1 1 d . . . . .
H25A H -0.0278 0.0367 0.4464 0.063 Uiso 1 1 calc R U . . .
H25B H -0.1056 0.1032 0.4312 0.063 Uiso 1 1 calc R U . . .
H25C H -0.0456 0.0796 0.3651 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0517(9) 0.2889(9) 0.4547(7) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.1192 0.3587 0.4920 0.060 Uiso 1 1 calc R U . . .
H26B H 0.0416 0.2704 0.3921 0.060 Uiso 1 1 calc R U . . .
H26C H -0.0184 0.2939 0.4582 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0806(8) 0.2247(9) 0.5845(6) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.0934 0.1676 0.6049 0.051 Uiso 1 1 calc R U . . .
H27B H 0.1461 0.2949 0.6246 0.051 Uiso 1 1 calc R U . . .
H27C H 0.0082 0.2265 0.5854 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5185(8) 0.6317(8) 0.9482(5) 0.027(2) Uani 1 1 d . . . . .
H28A H 0.4861 0.5568 0.9468 0.032 Uiso 1 1 calc R U . . .
H28B H 0.5756 0.6787 1.0107 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4204(8) 0.6668(8) 0.9248(6) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.4278(8) 0.7570(7) 0.9878(5) 0.0238(19) Uani 1 1 d . . . . .
H30 H 0.4972 0.7983 1.0417 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3359(8) 0.7871(8) 0.9728(5) 0.025(2) Uani 1 1 d . . . . .
C32 C 0.2366(8) 0.7240(7) 0.8934(6) 0.025(2) Uani 1 1 d . . . . .
H32 H 0.1739 0.7449 0.8821 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2217(8) 0.6305(7) 0.8278(5) 0.0216(18) Uani 1 1 d . . . . .
C34 C 0.3187(8) 0.6056(8) 0.8467(6) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.3388(8) 0.8839(8) 1.0403(6) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.4463(10) 0.9359(10) 1.1282(6) 0.049(3) Uani 1 1 d . . . . .
H36A H 0.4503 0.8820 1.1560 0.073 Uiso 1 1 calc R U . . .
H36B H 0.5158 0.9633 1.1172 0.073 Uiso 1 1 calc R U . . .
H36C H 0.4426 0.9960 1.1687 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3346(12) 0.9687(10) 0.9988(7) 0.060(4) Uani 1 1 d . . . . .
H37A H 0.2652 0.9362 0.9415 0.090 Uiso 1 1 calc R U . . .
H37B H 0.3314 1.0287 1.0397 0.090 Uiso 1 1 calc R U . . .
H37C H 0.4046 0.9961 0.9883 0.090 Uiso 1 1 calc R U . . .
C38 C 0.2331(10) 0.8468(10) 1.0611(8) 0.055(3) Uani 1 1 d . . . . .
H38A H 0.1617 0.8126 1.0051 0.082 Uiso 1 1 calc R U . . .
H38B H 0.2369 0.7945 1.0906 0.082 Uiso 1 1 calc R U . . .
H38C H 0.2326 0.9095 1.1011 0.082 Uiso 1 1 calc R U . . .
C39 C 0.1047(8) 0.5597(8) 0.7462(6) 0.029(2) Uani 1 1 d . . . . .
C40 C 0.0140(8) 0.6068(9) 0.7435(6) 0.034(2) Uani 1 1 d . . . . .
H40A H -0.0574 0.5620 0.6881 0.051 Uiso 1 1 calc R U . . .
H40B H 0.0457 0.6810 0.7451 0.051 Uiso 1 1 calc R U . . .
H40C H -0.0039 0.6071 0.7956 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0571(8) 0.4468(8) 0.7497(7) 0.035(2) Uani 1 1 d . . . . .
H41A H 0.1123 0.4148 0.7486 0.053 Uiso 1 1 calc R U . . .
H41B H -0.0179 0.4009 0.6977 0.053 Uiso 1 1 calc R U . . .
H41C H 0.0463 0.4522 0.8051 0.053 Uiso 1 1 calc R U . . .
C42 C 0.1181(8) 0.5515(9) 0.6579(6) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.1802 0.5283 0.6584 0.055 Uiso 1 1 calc R U . . .
H42B H 0.1381 0.6225 0.6520 0.055 Uiso 1 1 calc R U . . .
H42C H 0.0446 0.4985 0.6070 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3801(7) 0.6575(8) 0.6444(6) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.3990(9) 0.7622(9) 0.6923(7) 0.039(2) Uani 1 1 d . . . . .
H44 H 0.4494 0.7960 0.7546 0.047 Uiso 1 1 calc R U . . .
C45 C 0.3447(10) 0.8165(10) 0.6491(8) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.3564 0.8872 0.6818 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2729(9) 0.7674(11) 0.5579(8) 0.050(3) Uani 1 1 d . . . . .
H46 H 0.2366 0.8052 0.5277 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2539(9) 0.6654(11) 0.5112(7) 0.045(3) Uani 1 1 d . . . . .
H47 H 0.2027 0.6323 0.4491 0.055 Uiso 1 1 calc R U . . .
C48 C 0.3074(8) 0.6085(9) 0.5522(6) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.2950 0.5380 0.5186 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2504(8) 0.2861(8) 0.8140(6) 0.030(2) Uani 1 1 d . . . . .
H50 H 0.2446 0.3532 0.8285 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3288(7) 0.2738(8) 0.7778(6) 0.028(2) Uani 1 1 d . . . . .
C51 C 0.1822(9) 0.2013(10) 0.8284(6) 0.042(3) Uani 1 1 d . . . . .
H51 H 0.1284 0.2109 0.8516 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1887(9) 0.1024(9) 0.8107(6) 0.041(3) Uani 1 1 d . . . . .
C53 C 0.2693(9) 0.0931(9) 0.7782(7) 0.045(3) Uani 1 1 d . . . . .
H53 H 0.2794 0.0279 0.7687 0.054 Uiso 1 1 calc R U . . .
C54 C 0.3363(8) 0.1752(8) 0.7588(6) 0.034(2) Uani 1 1 d . . . . .
H54 H 0.3869 0.1638 0.7327 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1119(12) 0.0097(12) 0.8263(9) 0.075(4) Uani 1 1 d . . . . .
H55A H 0.1294 -0.0530 0.8098 0.112 Uiso 1 1 calc R U . . .
H55B H 0.1265 0.0318 0.8899 0.112 Uiso 1 1 calc R U . . .
H55C H 0.0298 -0.0100 0.7893 0.112 Uiso 1 1 calc R U . . .


_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 N5 1.909(6) . ?
U1 N6 1.911(7) . ?
U1 O2 2.163(5) . ?
U1 O1 2.170(6) . ?
U1 N3 2.713(8) . ?
U1 N1 2.738(6) . ?
O1 C19 1.345(10) . ?
O2 C34 1.348(10) . ?
N1 C10 1.475(10) . ?
N1 C13 1.498(10) . ?
N1 C1 1.499(11) . ?
N2 C11 1.455(13) . ?
N2 C3 1.475(10) . ?
N2 C4 1.479(10) . ?
N3 C6 1.493(10) . ?
N3 C5 1.504(12) . ?
N3 C28 1.512(9) . ?
N4 C9 1.435(12) . ?
N4 C12 1.444(9) . ?
N4 C8 1.487(10) . ?
N5 C43 1.383(10) . ?
N6 C49 1.394(12) . ?
C1 C2 1.530(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.501(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.531(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.543(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.491(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.393(13) . ?
C14 C19 1.409(11) . ?
C15 C16 1.369(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(12) . ?
C16 C20 1.515(13) . ?
C17 C18 1.406(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(14) . ?
C18 C24 1.549(11) . ?
C20 C23 1.437(17) . ?
C20 C22 1.514(18) . ?
C20 C21 1.528(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.522(13) . ?
C24 C25 1.527(14) . ?
C24 C27 1.537(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.510(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.385(13) . ?
C29 C30 1.404(12) . ?
C30 C31 1.389(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(13) . ?
C31 C35 1.538(11) . ?
C32 C33 1.417(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.405(11) . ?
C33 C39 1.530(13) . ?
C35 C36 1.510(14) . ?
C35 C37 1.517(13) . ?
C35 C38 1.523(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.526(14) . ?
C39 C42 1.541(11) . ?
C39 C40 1.546(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.401(13) . ?
C43 C44 1.398(14) . ?
C44 C45 1.379(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C50 C51 1.372(14) . ?
C50 C49 1.404(11) . ?
C50 H50 0.9500 . ?
C49 C54 1.386(13) . ?
C51 C52 1.384(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(15) . ?
C52 C55 1.512(15) . ?
C53 C54 1.389(14) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
N5 U1 N6 173.7(3) . . ?
N5 U1 O2 88.6(2) . . ?
N6 U1 O2 86.6(2) . . ?
N5 U1 O1 85.9(3) . . ?
N6 U1 O1 91.5(3) . . ?
O2 U1 O1 105.1(2) . . ?
N5 U1 N3 85.5(3) . . ?
N6 U1 N3 97.4(3) . . ?
O2 U1 N3 77.8(2) . . ?
O1 U1 N3 170.8(2) . . ?
N5 U1 N1 98.3(2) . . ?
N6 U1 N1 86.7(2) . . ?
O2 U1 N1 172.35(19) . . ?
O1 U1 N1 78.8(2) . . ?
N3 U1 N1 99.4(2) . . ?
C19 O1 U1 132.9(5) . . ?
C34 O2 U1 137.2(6) . . ?
C10 N1 C13 107.1(7) . . ?
C10 N1 C1 108.0(6) . . ?
C13 N1 C1 108.1(6) . . ?
C10 N1 U1 117.1(4) . . ?
C13 N1 U1 102.8(5) . . ?
C1 N1 U1 113.1(5) . . ?
C11 N2 C3 111.9(7) . . ?
C11 N2 C4 110.9(7) . . ?
C3 N2 C4 112.0(6) . . ?
C6 N3 C5 107.5(7) . . ?
C6 N3 C28 107.4(6) . . ?
C5 N3 C28 106.2(6) . . ?
C6 N3 U1 113.5(5) . . ?
C5 N3 U1 117.2(5) . . ?
C28 N3 U1 104.4(5) . . ?
C9 N4 C12 112.3(7) . . ?
C9 N4 C8 112.3(7) . . ?
C12 N4 C8 111.1(7) . . ?
C43 N5 U1 152.9(6) . . ?
C49 N6 U1 152.1(6) . . ?
N1 C1 C2 117.5(7) . . ?
N1 C1 H1A 107.9 . . ?
C2 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
C2 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 C1 112.0(7) . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 C2 111.5(7) . . ?
N2 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 117.7(7) . . ?
N2 C4 H4A 107.9 . . ?
C5 C4 H4A 107.9 . . ?
N2 C4 H4B 107.9 . . ?
C5 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C4 C5 N3 118.0(7) . . ?
C4 C5 H5A 107.8 . . ?
N3 C5 H5A 107.8 . . ?
C4 C5 H5B 107.8 . . ?
N3 C5 H5B 107.8 . . ?
H5A C5 H5B 107.1 . . ?
N3 C6 C7 116.8(7) . . ?
N3 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
N3 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C6 C7 C8 111.3(7) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N4 C8 C7 109.9(6) . . ?
N4 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 C10 118.3(7) . . ?
N4 C9 H9A 107.7 . . ?
C10 C9 H9A 107.7 . . ?
N4 C9 H9B 107.7 . . ?
C10 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
N1 C10 C9 117.4(7) . . ?
N1 C10 H10A 107.9 . . ?
C9 C10 H10A 107.9 . . ?
N1 C10 H10B 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 116.6(7) . . ?
C14 C13 H13A 108.1 . . ?
N1 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
N1 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 118.8(10) . . ?
C15 C14 C13 120.6(8) . . ?
C19 C14 C13 120.4(8) . . ?
C16 C15 C14 122.9(8) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 116.9(9) . . ?
C15 C16 C20 123.6(8) . . ?
C17 C16 C20 119.5(9) . . ?
C18 C17 C16 122.2(10) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 118.3(8) . . ?
C19 C18 C24 121.7(8) . . ?
C17 C18 C24 119.9(9) . . ?
O1 C19 C18 121.8(7) . . ?
O1 C19 C14 117.5(9) . . ?
C18 C19 C14 120.7(8) . . ?
C23 C20 C22 107.5(12) . . ?
C23 C20 C16 110.9(10) . . ?
C22 C20 C16 111.0(9) . . ?
C23 C20 C21 113.0(11) . . ?
C22 C20 C21 102.5(10) . . ?
C16 C20 C21 111.6(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 106.4(8) . . ?
C26 C24 C27 110.8(7) . . ?
C25 C24 C27 107.6(8) . . ?
C26 C24 C18 108.8(8) . . ?
C25 C24 C18 112.8(8) . . ?
C27 C24 C18 110.3(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N3 117.1(6) . . ?
C29 C28 H28A 108.0 . . ?
N3 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
N3 C28 H28B 108.0 . . ?
H28A C28 H28B 107.3 . . ?
C34 C29 C30 119.4(7) . . ?
C34 C29 C28 121.2(8) . . ?
C30 C29 C28 119.1(8) . . ?
C31 C30 C29 121.3(9) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 117.1(8) . . ?
C32 C31 C35 119.5(7) . . ?
C30 C31 C35 123.3(8) . . ?
C31 C32 C33 124.7(7) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C34 C33 C32 115.1(8) . . ?
C34 C33 C39 123.8(8) . . ?
C32 C33 C39 121.0(7) . . ?
O2 C34 C29 117.2(7) . . ?
O2 C34 C33 120.4(8) . . ?
C29 C34 C33 122.3(8) . . ?
C36 C35 C37 108.4(9) . . ?
C36 C35 C38 107.6(8) . . ?
C37 C35 C38 108.8(8) . . ?
C36 C35 C31 113.2(7) . . ?
C37 C35 C31 108.9(7) . . ?
C38 C35 C31 109.7(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C33 109.0(7) . . ?
C41 C39 C42 109.8(8) . . ?
C33 C39 C42 111.1(7) . . ?
C41 C39 C40 108.8(7) . . ?
C33 C39 C40 112.2(7) . . ?
C42 C39 C40 105.9(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C48 119.5(9) . . ?
N5 C43 C44 120.5(8) . . ?
C48 C43 C44 119.9(8) . . ?
C45 C44 C43 120.1(10) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.6(11) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.5(9) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 121.6(10) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 118.3(10) . . ?
C47 C48 H48 120.8 . . ?
C43 C48 H48 120.8 . . ?
C51 C50 C49 120.1(9) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C54 C49 N6 120.9(7) . . ?
C54 C49 C50 118.3(9) . . ?
N6 C49 C50 120.7(8) . . ?
C50 C51 C52 122.7(9) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C53 116.3(10) . . ?
C51 C52 C55 121.8(11) . . ?
C53 C52 C55 121.9(11) . . ?
C52 C53 C54 122.8(10) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C49 C54 C53 119.6(9) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         3.146
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.167

# start Validation Reply Form
_vrf_PLAT029_comp_3              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.871 Why?
RESPONSE: The crystal quality was very poor and the diffraction
was very weak. Although several crystals were tested, better data 
could not be obtained.
;
# end Validation Reply Form


_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_comp_4
_database_code_depnum_ccdc_archive 'CCDC 1954719'
loop_
_audit_author_name
_audit_author_address
'Isabel Cordeiro Santos'
;CCTN, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H75 N5 O3 U'
_chemical_formula_sum            'C48 H75 N5 O3 U'
_chemical_formula_weight         1008.16

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5464(6)
_cell_length_b                   13.2994(5)
_cell_length_c                   23.2853(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.1120(10)
_cell_angle_gamma                90
_cell_volume                     4688.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.36

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.506
_shelx_estimated_absorpt_T_min   0.640
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_T_max  0.8172
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37084
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.126
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8873
_reflns_number_gt                6940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8873
_refine_ls_number_parameters     527
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.70353(2) 0.36432(2) 0.89855(2) 0.01799(6) Uani 1 1 d . . . . .
O1 O 0.82105(18) 0.3887(2) 0.86499(12) 0.0212(7) Uani 1 1 d . . . . .
O2 O 0.63474(18) 0.5089(2) 0.89374(12) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.76266(19) 0.3974(2) 0.97120(12) 0.0242(7) Uani 1 1 d . . . . .
N1 N 0.5465(2) 0.3083(3) 0.92769(15) 0.0235(8) Uani 1 1 d . . . . .
N2 N 0.5489(2) 0.0845(3) 0.88266(15) 0.0279(9) Uani 1 1 d . . . . .
N3 N 0.7970(2) 0.1869(3) 0.92531(14) 0.0205(8) Uani 1 1 d . . . . .
N4 N 0.7249(2) 0.1461(3) 1.03844(15) 0.0247(8) Uani 1 1 d . . . . .
N5 N 0.6427(2) 0.3378(2) 0.82067(14) 0.0191(8) Uani 1 1 d . . . . .
C1 C 0.4772(3) 0.2574(4) 0.88043(19) 0.0273(11) Uani 1 1 d . . . . .
H1A H 0.4505 0.3090 0.8511 0.033 Uiso 1 1 calc R U . . .
H1B H 0.4299 0.2325 0.8990 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5073(3) 0.1705(4) 0.84759(19) 0.0291(11) Uani 1 1 d . . . . .
H2A H 0.4553 0.1454 0.8183 0.035 Uiso 1 1 calc R U . . .
H2B H 0.5496 0.1972 0.8254 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4844(3) 0.0217(4) 0.9013(2) 0.0428(14) Uani 1 1 d . . . . .
H3C H 0.4457 -0.0092 0.8667 0.064 Uiso 1 1 calc R U . . .
H3B H 0.4490 0.0627 0.9222 0.064 Uiso 1 1 calc R U . . .
H3A H 0.5148 -0.0311 0.9276 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6030(3) 0.0266(4) 0.85134(19) 0.0298(11) Uani 1 1 d . . . . .
H4A H 0.5695 0.0144 0.8104 0.036 Uiso 1 1 calc R U . . .
H4B H 0.6169 -0.0395 0.8708 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6885(3) 0.0813(3) 0.85016(17) 0.0247(10) Uani 1 1 d . . . . .
H5B H 0.6752 0.1481 0.8315 0.030 Uiso 1 1 calc R U . . .
H5A H 0.7227 0.0424 0.8268 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7423(3) 0.0937(3) 0.91320(18) 0.0246(10) Uani 1 1 d . . . . .
H6B H 0.7011 0.0927 0.9400 0.029 Uiso 1 1 calc R U . . .
H6A H 0.7819 0.0349 0.9231 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8507(3) 0.1785(3) 0.98746(17) 0.0237(10) Uani 1 1 d . . . . .
H7B H 0.9019 0.2242 0.9914 0.028 Uiso 1 1 calc R U . . .
H7A H 0.8743 0.1091 0.9930 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8063(3) 0.2010(3) 1.03782(17) 0.0254(10) Uani 1 1 d . . . . .
H8B H 0.8493 0.1870 1.0753 0.030 Uiso 1 1 calc R U . . .
H8A H 0.7929 0.2738 1.0371 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7451(3) 0.0438(4) 1.0591(2) 0.0368(12) Uani 1 1 d . . . . .
H9B H 0.7755 0.0449 1.1008 0.055 Uiso 1 1 calc R U . . .
H9A H 0.7832 0.0121 1.0361 0.055 Uiso 1 1 calc R U . . .
H9C H 0.6901 0.0054 1.0543 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6703(3) 0.1989(4) 1.07203(19) 0.0319(12) Uani 1 1 d . . . . .
H10B H 0.7083 0.2249 1.1090 0.038 Uiso 1 1 calc R U . . .
H10A H 0.6277 0.1511 1.0827 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6200(3) 0.2859(4) 1.03742(18) 0.0272(11) Uani 1 1 d . . . . .
H11B H 0.6621 0.3339 1.0263 0.033 Uiso 1 1 calc R U . . .
H11A H 0.5858 0.3218 1.0621 0.033 Uiso 1 1 calc R U . . .
C12 C 0.5575(3) 0.2453(4) 0.98191(18) 0.0280(11) Uani 1 1 d . . . . .
H12B H 0.5790 0.1782 0.9732 0.034 Uiso 1 1 calc R U . . .
H12A H 0.4986 0.2358 0.9906 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8593(3) 0.1858(3) 0.88472(18) 0.0224(10) Uani 1 1 d . . . . .
H13A H 0.8881 0.1191 0.8874 0.027 Uiso 1 1 calc R U . . .
H13B H 0.8244 0.1940 0.8438 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9292(3) 0.2645(3) 0.89647(17) 0.0193(9) Uani 1 1 d . . . . .
C15 C 1.0174(3) 0.2375(3) 0.91687(17) 0.0227(10) Uani 1 1 d . . . . .
H15 H 1.0315 0.1684 0.9237 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0852(3) 0.3070(3) 0.92756(17) 0.0204(10) Uani 1 1 d . . . . .
C17 C 1.1819(3) 0.2727(4) 0.94834(19) 0.0262(10) Uani 1 1 d . . . . .
C18 C 1.1910(3) 0.1999(4) 1.00047(19) 0.0329(12) Uani 1 1 d . . . . .
H18C H 1.2525 0.1776 1.0129 0.049 Uiso 1 1 calc R U . . .
H18B H 1.1526 0.1415 0.9885 0.049 Uiso 1 1 calc R U . . .
H18A H 1.1736 0.2341 1.0334 0.049 Uiso 1 1 calc R U . . .
C19 C 1.2076(3) 0.2174(4) 0.8964(2) 0.0371(12) Uani 1 1 d . . . . .
H19A H 1.2020 0.2635 0.8629 0.056 Uiso 1 1 calc R U . . .
H19B H 1.1683 0.1597 0.8849 0.056 Uiso 1 1 calc R U . . .
H19C H 1.2688 0.1939 0.9085 0.056 Uiso 1 1 calc R U . . .
C20 C 1.2453(3) 0.3601(4) 0.9678(2) 0.0314(11) Uani 1 1 d . . . . .
H20A H 1.2259 0.3991 0.9983 0.047 Uiso 1 1 calc R U . . .
H20C H 1.2461 0.4034 0.9339 0.047 Uiso 1 1 calc R U . . .
H20B H 1.3049 0.3339 0.9838 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0617(3) 0.4067(3) 0.91657(16) 0.0215(9) Uani 1 1 d . . . . .
H21 H 1.1076 0.4554 0.9240 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9749(3) 0.4412(3) 0.89526(16) 0.0175(9) Uani 1 1 d . . . . .
C23 C 0.9532(3) 0.5517(3) 0.88012(18) 0.0232(10) Uani 1 1 d . . . . .
C24 C 0.8851(3) 0.5932(4) 0.91259(19) 0.0286(10) Uani 1 1 d . . . . .
H24A H 0.9081 0.5865 0.9552 0.043 Uiso 1 1 calc R U . . .
H24B H 0.8300 0.5552 0.9007 0.043 Uiso 1 1 calc R U . . .
H24C H 0.8740 0.6642 0.9025 0.043 Uiso 1 1 calc R U . . .
C25 C 0.9185(3) 0.5611(4) 0.81342(18) 0.0315(11) Uani 1 1 d . . . . .
H25B H 0.9028 0.6312 0.8033 0.047 Uiso 1 1 calc R U . . .
H25A H 0.8662 0.5185 0.8009 0.047 Uiso 1 1 calc R U . . .
H25C H 0.9644 0.5395 0.7934 0.047 Uiso 1 1 calc R U . . .
C26 C 1.0349(3) 0.6181(3) 0.8981(2) 0.0380(13) Uani 1 1 d . . . . .
H26C H 1.0600 0.6105 0.9405 0.057 Uiso 1 1 calc R U . . .
H26A H 1.0184 0.6885 0.8894 0.057 Uiso 1 1 calc R U . . .
H26B H 1.0789 0.5979 0.8761 0.057 Uiso 1 1 calc R U . . .
C27 C 0.9077(3) 0.3662(3) 0.88612(17) 0.0198(9) Uani 1 1 d . . . . .
C28 C 0.5093(3) 0.4077(3) 0.94017(18) 0.0241(10) Uani 1 1 d . . . . .
H28A H 0.5532 0.4416 0.9717 0.029 Uiso 1 1 calc R U . . .
H28B H 0.4560 0.3952 0.9557 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4848(3) 0.4781(4) 0.88859(18) 0.0257(11) Uani 1 1 d . . . . .
C30 C 0.5502(3) 0.5309(3) 0.86827(17) 0.0202(9) Uani 1 1 d . . . . .
C31 C 0.5264(3) 0.6054(3) 0.82409(17) 0.0240(10) Uani 1 1 d . . . . .
C32 C 0.4365(3) 0.6140(3) 0.79812(18) 0.0272(11) Uani 1 1 d . . . . .
H32 H 0.4194 0.6621 0.7675 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3706(3) 0.5580(4) 0.81366(18) 0.0306(12) Uani 1 1 d . . . . .
C34 C 0.3956(3) 0.4917(4) 0.86086(18) 0.0285(11) Uani 1 1 d . . . . .
H34 H 0.3516 0.4552 0.8744 0.034 Uiso 1 1 calc R U . . .
C35 C 0.2743(3) 0.5645(5) 0.7783(2) 0.0415(14) Uani 1 1 d . . . . .
C36 C 0.2099(4) 0.5265(6) 0.8104(3) 0.0761(17) Uani 1 1 d . U . . .
H36A H 0.1505 0.5482 0.7903 0.114 Uiso 1 1 calc R U . . .
H36B H 0.2241 0.5531 0.8507 0.114 Uiso 1 1 calc R U . . .
H36C H 0.2123 0.4529 0.8117 0.114 Uiso 1 1 calc R U . . .
C37 C 0.2486(4) 0.6783(6) 0.7655(3) 0.084(2) Uani 1 1 d . . . . .
H37A H 0.1899 0.6824 0.7390 0.127 Uiso 1 1 calc R U . . .
H37B H 0.2920 0.7105 0.7468 0.127 Uiso 1 1 calc R U . . .
H37C H 0.2480 0.7126 0.8026 0.127 Uiso 1 1 calc R U . . .
C38 C 0.2668(4) 0.5147(5) 0.7206(2) 0.069(2) Uani 1 1 d . . . . .
H38A H 0.2739 0.4419 0.7264 0.104 Uiso 1 1 calc R U . . .
H38B H 0.3129 0.5402 0.7019 0.104 Uiso 1 1 calc R U . . .
H38C H 0.2086 0.5288 0.6952 0.104 Uiso 1 1 calc R U . . .
C39 C 0.5952(3) 0.6740(3) 0.80717(19) 0.0281(11) Uani 1 1 d . . . . .
C40 C 0.5529(3) 0.7558(4) 0.7623(2) 0.0383(13) Uani 1 1 d . . . . .
H40A H 0.5094 0.7939 0.7780 0.057 Uiso 1 1 calc R U . . .
H40B H 0.5236 0.7238 0.7250 0.057 Uiso 1 1 calc R U . . .
H40C H 0.5989 0.8015 0.7553 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6459(3) 0.7282(4) 0.8622(2) 0.0374(12) Uani 1 1 d . . . . .
H41A H 0.6049 0.7690 0.8787 0.056 Uiso 1 1 calc R U . . .
H41B H 0.6908 0.7718 0.8518 0.056 Uiso 1 1 calc R U . . .
H41C H 0.6746 0.6786 0.8915 0.056 Uiso 1 1 calc R U . . .
C42 C 0.6591(3) 0.6131(3) 0.7790(2) 0.0331(12) Uani 1 1 d . . . . .
H42A H 0.7017 0.6587 0.7675 0.050 Uiso 1 1 calc R U . . .
H42B H 0.6256 0.5778 0.7441 0.050 Uiso 1 1 calc R U . . .
H42C H 0.6905 0.5639 0.8075 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6110(3) 0.3565(3) 0.76039(17) 0.0210(9) Uani 1 1 d . . . . .
C44 C 0.5231(3) 0.3833(3) 0.73811(19) 0.0275(11) Uani 1 1 d . . . . .
H44 H 0.4835 0.3861 0.7637 0.033 Uiso 1 1 calc R U . . .
C45 C 0.4932(3) 0.4059(4) 0.67902(19) 0.0350(12) Uani 1 1 d . . . . .
H45 H 0.4333 0.4252 0.6644 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5489(3) 0.4008(4) 0.6415(2) 0.0363(12) Uani 1 1 d . . . . .
H46 H 0.5279 0.4161 0.6008 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6363(3) 0.3732(3) 0.6630(2) 0.0338(12) Uani 1 1 d . . . . .
H47 H 0.6752 0.3694 0.6369 0.041 Uiso 1 1 calc R U . . .
C48 C 0.6671(3) 0.3512(3) 0.72215(19) 0.0262(10) Uani 1 1 d . . . . .
H48 H 0.7271 0.3324 0.7366 0.031 Uiso 1 1 calc R U . . .


_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 O3 1.787(3) . ?
U1 N5 1.879(3) . ?
U1 O1 2.168(3) . ?
U1 O2 2.191(3) . ?
U1 N3 2.768(3) . ?
U1 N1 2.779(3) . ?
O1 C27 1.359(5) . ?
O2 C30 1.346(5) . ?
N1 C12 1.493(5) . ?
N1 C28 1.498(6) . ?
N1 C1 1.514(5) . ?
N2 C3 1.446(5) . ?
N2 C4 1.453(6) . ?
N2 C2 1.468(6) . ?
N3 C6 1.493(5) . ?
N3 C13 1.498(5) . ?
N3 C7 1.502(5) . ?
N4 C9 1.453(5) . ?
N4 C10 1.459(6) . ?
N4 C8 1.464(5) . ?
N5 C43 1.400(5) . ?
C1 C2 1.517(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
C4 C5 1.522(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(5) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C8 1.520(6) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.521(6) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 C12 1.529(6) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.489(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.392(6) . ?
C14 C27 1.400(6) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C21 1.384(6) . ?
C16 C17 1.540(6) . ?
C17 C20 1.525(6) . ?
C17 C18 1.534(6) . ?
C17 C19 1.542(6) . ?
C18 H18C 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18A 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.404(5) . ?
C21 H21 0.9500 . ?
C22 C27 1.425(6) . ?
C22 C23 1.532(6) . ?
C23 C26 1.526(6) . ?
C23 C25 1.529(6) . ?
C23 C24 1.536(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C28 C29 1.503(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.402(6) . ?
C29 C30 1.403(6) . ?
C30 C31 1.416(6) . ?
C31 C32 1.396(6) . ?
C31 C39 1.524(6) . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(6) . ?
C33 C35 1.539(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.469(7) . ?
C35 C38 1.479(7) . ?
C35 C37 1.577(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.525(6) . ?
C39 C42 1.539(6) . ?
C39 C40 1.548(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.382(6) . ?
C43 C44 1.394(6) . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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
O3 U1 N5 176.37(14) . . ?
O3 U1 O1 90.56(12) . . ?
N5 U1 O1 87.77(13) . . ?
O3 U1 O2 88.42(12) . . ?
N5 U1 O2 88.99(12) . . ?
O1 U1 O2 106.96(10) . . ?
O3 U1 N3 82.29(11) . . ?
N5 U1 N3 100.43(12) . . ?
O1 U1 N3 76.50(10) . . ?
O2 U1 N3 170.17(10) . . ?
O3 U1 N1 97.27(12) . . ?
N5 U1 N1 84.70(12) . . ?
O1 U1 N1 170.59(10) . . ?
O2 U1 N1 78.59(11) . . ?
N3 U1 N1 99.31(10) . . ?
C27 O1 U1 133.1(2) . . ?
C30 O2 U1 129.0(3) . . ?
C12 N1 C28 107.8(3) . . ?
C12 N1 C1 106.8(3) . . ?
C28 N1 C1 107.0(3) . . ?
C12 N1 U1 114.8(2) . . ?
C28 N1 U1 102.1(2) . . ?
C1 N1 U1 117.5(2) . . ?
C3 N2 C4 111.3(4) . . ?
C3 N2 C2 111.7(4) . . ?
C4 N2 C2 111.5(3) . . ?
C6 N3 C13 107.2(3) . . ?
C6 N3 C7 106.8(3) . . ?
C13 N3 C7 108.1(3) . . ?
C6 N3 U1 114.7(2) . . ?
C13 N3 U1 104.3(2) . . ?
C7 N3 U1 115.4(2) . . ?
C9 N4 C10 112.5(4) . . ?
C9 N4 C8 110.4(4) . . ?
C10 N4 C8 112.0(4) . . ?
C43 N5 U1 156.9(3) . . ?
N1 C1 C2 117.2(4) . . ?
N1 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
C2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
N2 C2 C1 117.4(4) . . ?
N2 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
N2 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
N2 C3 H3C 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3C C3 H3B 109.5 . . ?
N2 C3 H3A 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
N2 C4 C5 111.3(4) . . ?
N2 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 108.9(3) . . ?
C4 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
H5B C5 H5A 108.3 . . ?
N3 C6 C5 115.8(3) . . ?
N3 C6 H6B 108.3 . . ?
C5 C6 H6B 108.3 . . ?
N3 C6 H6A 108.3 . . ?
C5 C6 H6A 108.3 . . ?
H6B C6 H6A 107.4 . . ?
N3 C7 C8 118.6(4) . . ?
N3 C7 H7B 107.7 . . ?
C8 C7 H7B 107.7 . . ?
N3 C7 H7A 107.7 . . ?
C8 C7 H7A 107.7 . . ?
H7B C7 H7A 107.1 . . ?
N4 C8 C7 117.0(4) . . ?
N4 C8 H8B 108.0 . . ?
C7 C8 H8B 108.0 . . ?
N4 C8 H8A 108.0 . . ?
C7 C8 H8A 108.0 . . ?
H8B C8 H8A 107.3 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
N4 C10 C11 112.0(3) . . ?
N4 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
N4 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
H10B C10 H10A 107.9 . . ?
C10 C11 C12 109.3(4) . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
H11B C11 H11A 108.3 . . ?
N1 C12 C11 116.4(4) . . ?
N1 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
N1 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
H12B C12 H12A 107.3 . . ?
C14 C13 N3 115.3(3) . . ?
C14 C13 H13A 108.5 . . ?
N3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C27 119.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C27 C14 C13 120.7(4) . . ?
C16 C15 C14 122.7(4) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C21 116.7(4) . . ?
C15 C16 C17 120.6(4) . . ?
C21 C16 C17 122.7(4) . . ?
C20 C17 C18 108.0(4) . . ?
C20 C17 C16 112.8(4) . . ?
C18 C17 C16 110.1(4) . . ?
C20 C17 C19 109.4(4) . . ?
C18 C17 C19 109.0(4) . . ?
C16 C17 C19 107.6(3) . . ?
C17 C18 H18C 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C16 C21 C22 124.8(4) . . ?
C16 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C21 C22 C27 115.9(4) . . ?
C21 C22 C23 122.6(4) . . ?
C27 C22 C23 121.5(4) . . ?
C26 C23 C25 108.2(4) . . ?
C26 C23 C22 111.5(4) . . ?
C25 C23 C22 108.7(4) . . ?
C26 C23 C24 106.3(4) . . ?
C25 C23 C24 110.3(4) . . ?
C22 C23 C24 111.8(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
C23 C26 H26C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C27 C14 117.0(4) . . ?
O1 C27 C22 122.2(4) . . ?
C14 C27 C22 120.8(4) . . ?
N1 C28 C29 115.7(3) . . ?
N1 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
N1 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C34 C29 C30 119.8(4) . . ?
C34 C29 C28 119.6(4) . . ?
C30 C29 C28 120.6(4) . . ?
O2 C30 C29 116.9(4) . . ?
O2 C30 C31 122.7(4) . . ?
C29 C30 C31 120.4(4) . . ?
C32 C31 C30 116.3(4) . . ?
C32 C31 C39 122.1(4) . . ?
C30 C31 C39 121.6(4) . . ?
C33 C32 C31 124.9(4) . . ?
C33 C32 H32 117.6 . . ?
C31 C32 H32 117.6 . . ?
C32 C33 C34 117.3(4) . . ?
C32 C33 C35 121.3(4) . . ?
C34 C33 C35 121.4(4) . . ?
C33 C34 C29 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C36 C35 C38 112.7(6) . . ?
C36 C35 C33 113.6(4) . . ?
C38 C35 C33 109.2(4) . . ?
C36 C35 C37 104.7(5) . . ?
C38 C35 C37 107.1(5) . . ?
C33 C35 C37 109.3(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C39 C41 108.9(4) . . ?
C31 C39 C42 110.7(4) . . ?
C41 C39 C42 110.3(4) . . ?
C31 C39 C40 112.3(4) . . ?
C41 C39 C40 107.2(4) . . ?
C42 C39 C40 107.3(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 118.8(4) . . ?
C48 C43 N5 120.4(4) . . ?
C44 C43 N5 120.7(4) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C43 C48 C47 120.3(4) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.106


_chemical_properties_physical    Air-sensitive
