# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1946630'
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Uranyl derivative'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H25 N7 O5 U'
_chemical_formula_weight         789.59

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                   10.8264(4)
_cell_length_b                   11.7605(4)
_cell_length_c                   12.8454(4)
_cell_angle_alpha                72.9850(10)
_cell_angle_beta                 79.2160(10)
_cell_angle_gamma                66.5780(10)
_cell_volume                     1430.39(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19280
_cell_measurement_theta_min      3.308
_cell_measurement_theta_max      26.000

_exptl_crystal_description       'Rod like'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   0.346
_exptl_transmission_factor_max   0.503
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.726
_shelx_estimated_absorpt_T_min   0.297
_shelx_estimated_absorpt_T_max   0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19280
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5593
_reflns_number_gt                5118
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0376P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5593
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_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 0.73332(2) 0.65971(2) 0.71038(2) 0.03068(8) Uani 1 1 d . . . . .
O1 O 0.9677(3) 0.5575(4) 0.6862(4) 0.0886(15) Uani 1 1 d . . . . .
O2 O 0.7718(3) 0.8511(3) 0.6385(2) 0.0411(6) Uani 1 1 d . . . . .
O3 O 0.7280(3) 0.4542(3) 0.7741(2) 0.0422(7) Uani 1 1 d . . . . .
O4 O 0.7122(3) 0.6584(3) 0.5780(2) 0.0504(7) Uani 1 1 d . . . . .
O5 O 0.7471(4) 0.6634(3) 0.8439(3) 0.0528(8) Uani 1 1 d . . . . .
N1 N 1.1853(3) 0.4467(3) 0.7119(3) 0.0413(8) Uani 1 1 d . . . . .
N2 N 0.5465(3) 0.9787(3) 0.6539(3) 0.0352(7) Uani 1 1 d . . . . .
N3 N 0.5287(3) 0.8633(3) 0.6973(3) 0.0322(7) Uani 1 1 d . . . . .
N4 N 0.5067(3) 0.6438(3) 0.7789(2) 0.0306(6) Uani 1 1 d . . . . .
N5 N 0.4973(3) 0.5243(3) 0.8161(3) 0.0338(7) Uani 1 1 d . . . . .
N6 N 0.7648(5) 1.2993(4) 0.4897(4) 0.0619(12) Uani 1 1 d . . . . .
N7 N 0.6316(5) 0.0509(4) 0.9192(4) 0.0671(12) Uani 1 1 d . . . . .
C10 C 0.4084(4) 0.8673(3) 0.7374(3) 0.0286(7) Uani 1 1 d . . . . .
C24 C 0.6175(4) 0.4342(3) 0.8097(3) 0.0308(8) Uani 1 1 d . . . . .
C18 C 0.2630(3) 0.7306(3) 0.8254(3) 0.0277(7) Uani 1 1 d . . . . .
C25 C 0.6222(4) 0.3015(4) 0.8479(3) 0.0339(8) Uani 1 1 d . . . . .
C4 C 0.6749(4) 0.9600(4) 0.6260(3) 0.0333(8) Uani 1 1 d . . . . .
C17 C 0.3945(4) 0.7420(3) 0.7820(3) 0.0286(7) Uani 1 1 d . . . . .
C19 C 0.1554(4) 0.7866(4) 0.7609(3) 0.0337(8) Uani 1 1 d . . . . .
H19 H 0.166330 0.830556 0.688909 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2913(4) 0.9859(3) 0.7432(3) 0.0306(8) Uani 1 1 d . . . . .
C23 C 0.2438(4) 0.6656(4) 0.9329(3) 0.0339(8) Uani 1 1 d . . . . .
H23 H 0.315837 0.625051 0.976706 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0321(4) 0.7774(4) 0.8029(3) 0.0400(9) Uani 1 1 d . . . . .
H20 H -0.039232 0.813650 0.758526 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7277(5) 0.2035(4) 0.8135(4) 0.0478(10) Uani 1 1 d . . . . .
H29 H 0.798666 0.218967 0.766189 0.057 Uiso 1 1 calc R U . . .
C1 C 1.0871(4) 0.5118(4) 0.6507(5) 0.0536(12) Uani 1 1 d . . . . .
H1 H 1.106636 0.525489 0.575457 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0135(4) 0.7153(4) 0.9099(4) 0.0457(10) Uani 1 1 d . . . . .
H21 H -0.070321 0.710389 0.938065 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7060(4) 1.0773(4) 0.5765(3) 0.0341(8) Uani 1 1 d . . . . .
C22 C 0.1187(5) 0.6608(4) 0.9747(3) 0.0459(10) Uani 1 1 d . . . . .
H22 H 0.105880 0.620201 1.047503 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2173(4) 0.9995(4) 0.8418(3) 0.0438(10) Uani 1 1 d . . . . .
H16 H 0.242829 0.934946 0.904741 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8353(5) 1.0759(4) 0.5688(3) 0.0439(10) Uani 1 1 d . . . . .
H6 H 0.906269 0.999738 0.592039 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2523(4) 1.0840(4) 0.6499(3) 0.0386(9) Uani 1 1 d . . . . .
H12 H 0.302045 1.076382 0.583248 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5224(4) 0.2703(4) 0.9211(4) 0.0491(11) Uani 1 1 d . . . . .
H26 H 0.450012 0.333189 0.947682 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5320(6) 0.1444(5) 0.9540(5) 0.0672(15) Uani 1 1 d . . . . .
H27 H 0.464625 0.124584 1.003368 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6072(5) 1.1927(4) 0.5352(4) 0.0508(11) Uani 1 1 d . . . . .
H9 H 0.518869 1.198833 0.535059 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0666(5) 1.2067(4) 0.7537(5) 0.0614(14) Uani 1 1 d . . . . .
H14 H -0.008011 1.280773 0.757534 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7255(7) 0.0820(5) 0.8510(5) 0.0683(15) Uani 1 1 d . . . . .
H28 H 0.796444 0.016864 0.825907 0.082 Uiso 1 1 calc R U . . .
C7 C 0.8584(5) 1.1879(5) 0.5264(4) 0.0545(12) Uani 1 1 d . . . . .
H7 H 0.946164 1.184666 0.523523 0.065 Uiso 1 1 calc R U . . .
C2 C 1.1654(6) 0.4246(7) 0.8289(4) 0.0766(16) Uani 1 1 d . . . . .
H2A H 1.250379 0.374198 0.859820 0.115 Uiso 1 1 calc R U . . .
H2B H 1.128292 0.504907 0.848885 0.115 Uiso 1 1 calc R U . . .
H2C H 1.104097 0.379853 0.856095 0.115 Uiso 1 1 calc R U . . .
C8 C 0.6428(6) 1.2982(5) 0.4943(5) 0.0657(15) Uani 1 1 d . . . . .
H8 H 0.574844 1.375461 0.467560 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1394(4) 1.1928(4) 0.6563(4) 0.0496(11) Uani 1 1 d . . . . .
H13 H 0.112877 1.257268 0.593352 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1047(5) 1.1097(5) 0.8469(4) 0.0600(13) Uani 1 1 d . . . . .
H15 H 0.054676 1.118187 0.913324 0.072 Uiso 1 1 calc R U . . .
C3 C 1.3222(4) 0.3927(5) 0.6656(4) 0.0590(13) Uani 1 1 d . . . . .
H3A H 1.381552 0.347507 0.723324 0.088 Uiso 1 1 calc R U . . .
H3B H 1.326169 0.334769 0.624592 0.088 Uiso 1 1 calc R U . . .
H3C H 1.349524 0.459995 0.618248 0.088 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 O4 1.762(3) . ?
U1 O5 1.763(3) . ?
U1 O3 2.334(3) . ?
U1 O2 2.340(3) . ?
U1 O1 2.341(3) . ?
U1 N4 2.508(3) . ?
U1 N3 2.521(3) . ?
O1 C1 1.240(6) . ?
O2 C4 1.281(5) . ?
O3 C24 1.285(5) . ?
N1 C1 1.283(6) . ?
N1 C2 1.438(6) . ?
N1 C3 1.447(5) . ?
N2 C4 1.314(5) . ?
N2 N3 1.383(4) . ?
N3 C10 1.296(5) . ?
N4 C17 1.305(5) . ?
N4 N5 1.385(4) . ?
N5 C24 1.318(5) . ?
N6 C7 1.315(7) . ?
N6 C8 1.316(7) . ?
N7 C28 1.307(8) . ?
N7 C27 1.318(7) . ?
C10 C11 1.476(5) . ?
C10 C17 1.474(5) . ?
C24 C25 1.475(5) . ?
C18 C19 1.381(5) . ?
C18 C23 1.390(5) . ?
C18 C17 1.473(5) . ?
C25 C29 1.375(6) . ?
C25 C26 1.385(6) . ?
C4 C5 1.482(5) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C11 C16 1.381(5) . ?
C11 C12 1.392(5) . ?
C23 C22 1.377(6) . ?
C23 H23 0.9300 . ?
C20 C21 1.375(6) . ?
C20 H20 0.9300 . ?
C29 C28 1.377(7) . ?
C29 H29 0.9300 . ?
C1 H1 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9300 . ?
C5 C9 1.380(6) . ?
C5 C6 1.378(6) . ?
C22 H22 0.9300 . ?
C16 C15 1.390(6) . ?
C16 H16 0.9300 . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C9 C8 1.374(7) . ?
C9 H9 0.9300 . ?
C14 C13 1.365(7) . ?
C14 C15 1.384(8) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C7 H7 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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
O4 U1 O5 177.64(14) . . ?
O4 U1 O3 89.19(13) . . ?
O5 U1 O3 90.70(13) . . ?
O4 U1 O2 89.65(13) . . ?
O5 U1 O2 90.81(13) . . ?
O3 U1 O2 171.64(9) . . ?
O4 U1 O1 91.88(17) . . ?
O5 U1 O1 90.47(18) . . ?
O3 U1 O1 85.60(12) . . ?
O2 U1 O1 86.16(12) . . ?
O4 U1 N4 90.90(13) . . ?
O5 U1 N4 86.94(13) . . ?
O3 U1 N4 63.40(9) . . ?
O2 U1 N4 124.90(9) . . ?
O1 U1 N4 148.83(12) . . ?
O4 U1 N3 89.06(13) . . ?
O5 U1 N3 89.07(13) . . ?
O3 U1 N3 124.93(10) . . ?
O2 U1 N3 63.32(9) . . ?
O1 U1 N3 149.47(12) . . ?
N4 U1 N3 61.60(9) . . ?
C1 O1 U1 166.7(5) . . ?
C4 O2 U1 121.9(2) . . ?
C24 O3 U1 122.2(2) . . ?
C1 N1 C2 122.0(4) . . ?
C1 N1 C3 121.2(4) . . ?
C2 N1 C3 116.8(4) . . ?
C4 N2 N3 110.6(3) . . ?
C10 N3 N2 117.3(3) . . ?
C10 N3 U1 123.8(2) . . ?
N2 N3 U1 118.7(2) . . ?
C17 N4 N5 116.7(3) . . ?
C17 N4 U1 124.2(2) . . ?
N5 N4 U1 119.1(2) . . ?
C24 N5 N4 110.4(3) . . ?
C7 N6 C8 115.3(4) . . ?
C28 N7 C27 116.5(4) . . ?
N3 C10 C11 124.4(3) . . ?
N3 C10 C17 115.2(3) . . ?
C11 C10 C17 120.3(3) . . ?
O3 C24 N5 124.9(3) . . ?
O3 C24 C25 119.0(3) . . ?
N5 C24 C25 116.0(3) . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C17 120.6(3) . . ?
C23 C18 C17 120.6(3) . . ?
C29 C25 C26 117.4(4) . . ?
C29 C25 C24 121.0(4) . . ?
C26 C25 C24 121.6(4) . . ?
O2 C4 N2 125.5(3) . . ?
O2 C4 C5 119.1(3) . . ?
N2 C4 C5 115.4(3) . . ?
N4 C17 C18 123.4(3) . . ?
N4 C17 C10 114.9(3) . . ?
C18 C17 C10 121.8(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 C10 119.9(3) . . ?
C12 C11 C10 120.8(3) . . ?
C22 C23 C18 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C25 C29 C28 118.3(5) . . ?
C25 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
O1 C1 N1 123.8(5) . . ?
O1 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C9 C5 C6 116.9(4) . . ?
C9 C5 C4 121.6(4) . . ?
C6 C5 C4 121.5(4) . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C27 C26 C25 119.0(4) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N7 C27 C26 123.6(5) . . ?
N7 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C8 C9 C5 118.2(5) . . ?
C8 C9 H9 120.9 . . ?
C5 C9 H9 120.9 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N7 C28 C29 125.2(5) . . ?
N7 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
N6 C7 C6 124.4(5) . . ?
N6 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C8 C9 125.6(5) . . ?
N6 C8 H8 117.2 . . ?
C9 C8 H8 117.2 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.103



