# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_cu_20170508_k35_hu48_1_0ma_sq
_audit_block_doi                 10.5517/ccdc.csd.cc211xfg
_database_code_depnum_ccdc_archive 'CCDC 1878675'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C48 H40 N4 O21 U2'
_chemical_formula_weight         1484.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'

_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'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   10.1360(6)
_cell_length_b                   28.4254(18)
_cell_length_c                   9.5735(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2758.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      68.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    17.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21006
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4729
_reflns_number_gt                4330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.6489P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.091(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4729
_refine_ls_number_parameters     345
_refine_ls_number_restraints     338
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      17.749
_refine_ls_shift/su_max          0.015
_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 0.77524(3) 0.65129(2) 0.92036(10) 0.04197(13) Uani 1 1 d . U . . .
N1 N 1.3850(10) 0.6602(3) 0.1981(11) 0.046(2) Uani 1 1 d . U . . .
H1A H 1.4523 0.6565 0.1394 0.055 Uiso 1 1 calc R U . . .
H1B H 1.3138 0.6480 0.1574 0.055 Uiso 1 1 calc R U . . .
C1 C 0.9887(12) 0.6522(4) 0.7264(13) 0.047(3) Uani 1 1 d . U . . .
O1 O 0.7130(8) 0.7044(3) 0.8575(10) 0.057(2) Uani 1 1 d . U . . .
O3 O 0.5504(9) 0.6191(4) 0.9753(10) 0.057(2) Uani 1 1 d . U . . .
N3 N 0.0000 0.5000 0.503(3) 0.104(7) Uani 1 2 d DS TU P . .
C3 C 1.2185(12) 0.6694(5) 0.6491(15) 0.054(3) Uani 1 1 d . U . . .
H3 H 1.2316 0.6869 0.7300 0.064 Uiso 1 1 calc R U . . .
O2 O 0.8401(9) 0.5981(3) 0.9880(10) 0.060(2) Uani 1 1 d . U . . .
N2 N 0.0000 0.5000 0.647(2) 0.066(4) Uani 1 2 d S TU P . .
C2 C 1.0989(11) 0.6479(4) 0.6259(13) 0.042(2) Uani 1 1 d . U . . .
C5 C 1.3036(9) 0.6384(3) 0.433(2) 0.047(3) Uani 1 1 d . U . . .
O5 O 0.8763(8) 0.6358(3) 0.6939(9) 0.052(2) Uani 1 1 d . U . . .
O4 O 0.6294(9) 0.6068(3) 0.7680(10) 0.060(2) Uani 1 1 d . U . . .
C4 C 1.3197(12) 0.6651(5) 0.5521(15) 0.053(3) Uani 1 1 d . U . . .
H4 H 1.3994 0.6804 0.5676 0.063 Uiso 1 1 calc R U . . .
C6 C 1.1853(10) 0.6164(4) 0.413(2) 0.056(3) Uani 1 1 d . U . . .
H6 H 1.1733 0.5976 0.3349 0.067 Uiso 1 1 calc R U . . .
O6 O 1.0002(8) 0.6732(3) 0.8435(9) 0.055(2) Uani 1 1 d . U . . .
C9 C 1.3629(13) 0.7107(5) 0.2178(14) 0.053(3) Uani 1 1 d . U . . .
H9A H 1.4373 0.7241 0.2676 0.063 Uiso 1 1 calc R U . . .
H9B H 1.2847 0.7153 0.2745 0.063 Uiso 1 1 calc R U . . .
O9 O 0.084(3) 0.4867(12) 0.437(5) 0.144(11) Uani 0.5 1 d . U P . .
C8 C 1.4131(13) 0.6329(5) 0.3266(15) 0.057(3) Uani 1 1 d . U . . .
H8A H 1.4957 0.6435 0.3668 0.068 Uiso 1 1 calc R U . . .
H8B H 1.4226 0.5999 0.3028 0.068 Uiso 1 1 calc R U . . .
O8 O 1.1911(7) 0.8240(3) -0.3434(9) 0.050(2) Uani 1 1 d . U . . .
C7 C 1.0828(12) 0.6215(5) 0.5078(13) 0.050(3) Uani 1 1 d . U . . .
H7 H 1.0023 0.6069 0.4907 0.060 Uiso 1 1 calc R U . . .
O7 O 1.3976(8) 0.8065(3) -0.3965(9) 0.059(2) Uani 1 1 d . U . . .
C13 C 1.3171(10) 0.7822(4) -0.1729(12) 0.040(2) Uani 1 1 d . U . . .
C14 C 1.4409(11) 0.7686(5) -0.1280(13) 0.050(3) Uani 1 1 d . U . . .
H14 H 1.5148 0.7748 -0.1825 0.060 Uiso 1 1 calc R U . . .
C15 C 1.4540(13) 0.7458(5) -0.0024(16) 0.057(4) Uani 1 1 d . U . . .
H15 H 1.5375 0.7367 0.0274 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5430(13) 0.5990(5) 0.8553(16) 0.051(3) Uani 1 1 d . U . . .
C17 C 0.4295(12) 0.5678(5) 0.8240(15) 0.052(3) Uani 1 1 d . U . . .
C18 C 0.3476(13) 0.5511(5) 0.927(3) 0.081(4) Uani 1 1 d . U . . .
H18 H 0.3627 0.5589 1.0201 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2423(14) 0.5225(6) 0.891(2) 0.083(5) Uani 1 1 d . U . . .
H19 H 0.1865 0.5120 0.9613 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4090(12) 0.5542(5) 0.6882(16) 0.058(3) Uani 1 1 d . U . . .
H20 H 0.4660 0.5645 0.6185 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3027(13) 0.5249(5) 0.6541(17) 0.063(3) Uani 1 1 d . U . . .
H21 H 0.2891 0.5158 0.5620 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2168(13) 0.5094(5) 0.7595(18) 0.063(3) Uani 1 1 d . U . . .
C23 C 1.3013(11) 0.8055(4) -0.3098(13) 0.046(3) Uani 1 1 d . U . . .
C24 C 0.1043(14) 0.4766(5) 0.720(2) 0.074(4) Uani 1 1 d . U . . .
H24A H 0.1384 0.4516 0.6614 0.089 Uiso 1 1 calc R U . . .
H24B H 0.0690 0.4624 0.8042 0.089 Uiso 1 1 calc R U . . .
C12 C 1.2096(10) 0.7730(5) -0.083(3) 0.062(3) Uani 1 1 d . U . . .
H12 H 1.1263 0.7837 -0.1087 0.075 Uiso 1 1 calc R U . . .
C11 C 1.2229(12) 0.7498(6) 0.0337(15) 0.061(4) Uani 1 1 d . U . . .
H11 H 1.1484 0.7426 0.0863 0.074 Uiso 1 1 calc R U . . .
O11 O 1.1437(12) 0.6315(6) 0.0765(16) 0.106(4) Uani 1 1 d D . . . .
C10 C 1.3460(11) 0.7360(4) 0.0807(12) 0.040(2) Uani 1 1 d . U . . .
O10 O 0.305(2) 0.3990(9) 0.471(3) 0.193(11) 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 1.745(9) . ?
U1 O2 1.772(10) . ?
U1 O4 2.431(9) . ?
U1 O5 2.438(8) . ?
U1 O7 2.460(8) 3_466 ?
U1 O6 2.476(8) . ?
U1 O3 2.512(8) . ?
U1 O8 2.517(8) 3_466 ?
U1 C1 2.851(12) . ?
U1 C16 2.852(14) . ?
U1 C23 2.873(12) 3_466 ?
N1 C9 1.465(16) . ?
N1 C8 1.482(17) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 O5 1.270(15) . ?
C1 O6 1.274(15) . ?
C1 C2 1.480(16) . ?
O3 C16 1.284(15) . ?
N3 O9 1.13(3) 2_565 ?
N3 O9 1.13(3) . ?
N3 N2 1.38(3) . ?
C3 C2 1.375(17) . ?
C3 C4 1.390(17) . ?
C3 H3 0.9300 . ?
N2 C24 1.428(19) . ?
N2 C24 1.428(19) 2_565 ?
C2 C7 1.367(17) . ?
C5 C6 1.366(16) . ?
C5 C4 1.38(2) . ?
C5 C8 1.517(19) . ?
O4 C16 1.230(16) . ?
C4 H4 0.9300 . ?
C6 C7 1.384(19) . ?
C6 H6 0.9300 . ?
C9 C10 1.507(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8 C23 1.277(14) . ?
O8 U1 2.517(8) 3_563 ?
C7 H7 0.9300 . ?
O7 C23 1.281(14) . ?
O7 U1 2.460(8) 3_563 ?
C13 C14 1.382(16) . ?
C13 C12 1.41(2) . ?
C13 C23 1.477(17) . ?
C14 C15 1.372(17) . ?
C14 H14 0.9300 . ?
C15 C10 1.381(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.484(18) . ?
C17 C20 1.37(2) . ?
C17 C18 1.37(3) . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C19 C22 1.34(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.400(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 C24 1.521(19) . ?
C23 U1 2.873(12) 3_563 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C12 C11 1.31(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.384(17) . ?
C11 H11 0.9300 . ?

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 178.5(4) . . ?
O1 U1 O4 91.3(4) . . ?
O2 U1 O4 90.1(4) . . ?
O1 U1 O5 90.1(4) . . ?
O2 U1 O5 90.8(4) . . ?
O4 U1 O5 68.2(3) . . ?
O1 U1 O7 90.4(4) . 3_466 ?
O2 U1 O7 88.2(4) . 3_466 ?
O4 U1 O7 171.0(3) . 3_466 ?
O5 U1 O7 120.7(3) . 3_466 ?
O1 U1 O6 90.8(3) . . ?
O2 U1 O6 88.9(4) . . ?
O4 U1 O6 120.8(3) . . ?
O5 U1 O6 52.7(3) . . ?
O7 U1 O6 68.0(3) 3_466 . ?
O1 U1 O3 93.4(4) . . ?
O2 U1 O3 87.1(4) . . ?
O4 U1 O3 52.0(3) . . ?
O5 U1 O3 120.1(3) . . ?
O7 U1 O3 119.1(3) 3_466 . ?
O6 U1 O3 171.7(3) . . ?
O1 U1 O8 86.9(4) . 3_466 ?
O2 U1 O8 92.0(4) . 3_466 ?
O4 U1 O8 118.6(3) . 3_466 ?
O5 U1 O8 172.7(3) . 3_466 ?
O7 U1 O8 52.7(3) 3_466 3_466 ?
O6 U1 O8 120.6(3) . 3_466 ?
O3 U1 O8 66.8(3) . 3_466 ?
O1 U1 C1 92.4(4) . . ?
O2 U1 C1 88.0(4) . . ?
O4 U1 C1 94.3(3) . . ?
O5 U1 C1 26.3(3) . . ?
O7 U1 C1 94.4(3) 3_466 . ?
O6 U1 C1 26.5(3) . . ?
O3 U1 C1 145.9(3) . . ?
O8 U1 C1 147.1(3) 3_466 . ?
O1 U1 C16 94.4(4) . . ?
O2 U1 C16 86.7(4) . . ?
O4 U1 C16 25.4(4) . . ?
O5 U1 C16 93.4(3) . . ?
O7 U1 C16 145.7(3) 3_466 . ?
O6 U1 C16 145.7(3) . . ?
O3 U1 C16 26.8(3) . . ?
O8 U1 C16 93.5(3) 3_466 . ?
C1 U1 C16 119.3(4) . . ?
O1 U1 C23 88.5(4) . 3_466 ?
O2 U1 C23 90.1(4) . 3_466 ?
O4 U1 C23 144.9(3) . 3_466 ?
O5 U1 C23 146.9(3) . 3_466 ?
O7 U1 C23 26.4(3) 3_466 3_466 ?
O6 U1 C23 94.3(3) . 3_466 ?
O3 U1 C23 92.9(3) . 3_466 ?
O8 U1 C23 26.4(3) 3_466 3_466 ?
C1 U1 C23 120.8(3) . 3_466 ?
C16 U1 C23 119.7(4) . 3_466 ?
C9 N1 C8 115.9(11) . . ?
C9 N1 H1A 108.3 . . ?
C8 N1 H1A 108.3 . . ?
C9 N1 H1B 108.3 . . ?
C8 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
O5 C1 O6 118.0(10) . . ?
O5 C1 C2 119.2(11) . . ?
O6 C1 C2 122.8(11) . . ?
O5 C1 U1 58.4(6) . . ?
O6 C1 U1 60.1(6) . . ?
C2 C1 U1 174.7(9) . . ?
C16 O3 U1 91.5(8) . . ?
O9 N3 O9 112(6) 2_565 . ?
O9 N3 N2 124(3) 2_565 . ?
O9 N3 N2 124(3) . . ?
C2 C3 C4 120.2(13) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N3 N2 C24 119.1(11) . . ?
N3 N2 C24 119.1(11) . 2_565 ?
C24 N2 C24 122(2) . 2_565 ?
C7 C2 C3 118.9(11) . . ?
C7 C2 C1 119.5(11) . . ?
C3 C2 C1 121.6(12) . . ?
C6 C5 C4 118.2(15) . . ?
C6 C5 C8 120.0(17) . . ?
C4 C5 C8 121.8(11) . . ?
C1 O5 U1 95.3(7) . . ?
C16 O4 U1 96.8(8) . . ?
C5 C4 C3 120.8(12) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C5 C6 C7 121.4(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C1 O6 U1 93.4(7) . . ?
N1 C9 C10 111.9(11) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N1 C8 C5 111.4(11) . . ?
N1 C8 H8A 109.4 . . ?
C5 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C23 O8 U1 92.5(6) . 3_563 ?
C2 C7 C6 120.5(12) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C23 O7 U1 95.1(7) . 3_563 ?
C14 C13 C12 117.4(13) . . ?
C14 C13 C23 120.0(10) . . ?
C12 C13 C23 122.6(12) . . ?
C15 C14 C13 119.6(12) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.5(12) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
O4 C16 O3 119.1(12) . . ?
O4 C16 C17 121.5(13) . . ?
O3 C16 C17 119.4(12) . . ?
O4 C16 U1 57.8(7) . . ?
O3 C16 U1 61.7(7) . . ?
C17 C16 U1 174.6(10) . . ?
C20 C17 C18 119.5(15) . . ?
C20 C17 C16 118.5(12) . . ?
C18 C17 C16 122.0(15) . . ?
C17 C18 C19 119(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C22 C19 C18 123(2) . . ?
C22 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C17 C20 C21 120.3(14) . . ?
C17 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.8(15) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C19 C22 C21 117.9(13) . . ?
C19 C22 C24 123.4(15) . . ?
C21 C22 C24 118.6(15) . . ?
O8 C23 O7 119.6(11) . . ?
O8 C23 C13 120.2(10) . . ?
O7 C23 C13 120.2(10) . . ?
O8 C23 U1 61.1(6) . 3_563 ?
O7 C23 U1 58.5(6) . 3_563 ?
C13 C23 U1 178.4(8) . 3_563 ?
N2 C24 C22 113.0(12) . . ?
N2 C24 H24A 109.0 . . ?
C22 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C22 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C11 C12 C13 122.4(12) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C11 C10 120.9(11) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C15 C10 C11 118.1(12) . . ?
C15 C10 C9 120.5(11) . . ?
C11 C10 C9 121.4(11) . . ?

_refine_diff_density_max         1.562
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.104



# start Validation Reply Form
_vrf_PLAT306_cu_20170508_k35_hu48_1_0ma_sq 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check   
RESPONSE: This alert is generated because of the disorder structure.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_cu_20170509_k36_hu36_0m
_audit_block_doi                 10.5517/ccdc.csd.cc211xhj
_database_code_depnum_ccdc_archive 'CCDC 1878677'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C28 H20 N4 O7 U'
_chemical_formula_weight         762.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6803(13)
_cell_length_b                   16.1991(19)
_cell_length_c                   20.640(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2567.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7262
_cell_measurement_theta_min      3.48
_cell_measurement_theta_max      67.26

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11786
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4479
_reflns_number_gt                3947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.993

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.010(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4479
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_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 0.29089(4) 0.93604(2) 0.71356(2) 0.03929(11) Uani 1 1 d . . . . .
O1 O 0.4827(9) 0.9585(4) 0.7566(3) 0.0583(19) Uani 1 1 d . . . . .
C1 C 0.0589(13) 1.0518(7) 0.8281(4) 0.054(3) Uani 1 1 d . . . . .
H1 H 0.0314 0.9991 0.8426 0.064 Uiso 1 1 calc R U . . .
N1 N 0.1487(9) 1.0573(5) 0.7738(3) 0.0419(17) Uani 1 1 d . . . . .
C2 C 0.0024(15) 1.1171(8) 0.8651(5) 0.061(3) Uani 1 1 d . . . . .
H2 H -0.0648 1.1085 0.9020 0.073 Uiso 1 1 calc R U . . .
O2 O 0.0945(9) 0.9200(4) 0.6700(3) 0.0603(19) Uani 1 1 d . . . . .
N2 N 0.3232(9) 1.0758(5) 0.6591(3) 0.0418(18) Uani 1 1 d . . . . .
O4 O 0.5612(11) 0.9037(5) 0.5360(4) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.3301(16) 0.4384(6) 0.5677(5) 0.081(3) Uani 1 1 d . . . . .
C4 C 0.1418(12) 1.2074(6) 0.7897(5) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.4447(12) 0.8867(4) 0.6314(3) 0.072(2) Uani 1 1 d . . . . .
N3 N 0.4462(13) 0.4673(5) 0.5257(4) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.0483(14) 1.1957(8) 0.8459(5) 0.060(3) Uani 1 1 d . . . . .
H3 H 0.0159 1.2409 0.8709 0.073 Uiso 1 1 calc R U . . .
O5 O 0.3311(10) 0.1241(4) 0.3129(3) 0.0539(19) Uani 1 1 d . . . . .
C5 C 0.1905(13) 1.1361(6) 0.7533(4) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.2112(10) 0.2073(3) 0.2437(3) 0.0556(17) Uani 1 1 d . . . . .
C6 C 0.1902(15) 1.2873(6) 0.7638(5) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.1608 1.3346 0.7869 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2752(14) 1.2951(6) 0.7081(6) 0.059(3) Uani 1 1 d . . . . .
H7 H 0.3062 1.3476 0.6941 0.071 Uiso 1 1 calc R U . . .
O7 O 0.1908(14) 0.4178(6) 0.5436(4) 0.103(3) Uani 1 1 d . . . . .
C9 C 0.2810(13) 1.1453(6) 0.6922(4) 0.039(2) Uani 1 1 d . . . . .
C8 C 0.3204(13) 1.2263(6) 0.6694(5) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.4004(17) 1.2310(8) 0.6085(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.4275 1.2822 0.5907 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4381(15) 1.1615(7) 0.5756(5) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.4912 1.1650 0.5352 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3984(13) 1.0846(6) 0.6016(4) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.4256 1.0375 0.5778 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5400(12) 0.7670(6) 0.5745(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.4726(13) 0.7126(6) 0.6201(4) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.4121 0.7333 0.6556 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4934(14) 0.6285(7) 0.6138(5) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.4473 0.5935 0.6452 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5804(14) 0.5958(6) 0.5625(5) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.6460(14) 0.6497(7) 0.5166(5) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.7037 0.6283 0.4807 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6285(14) 0.7348(7) 0.5225(5) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.6762 0.7696 0.4914 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6032(17) 0.5035(6) 0.5556(6) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.7041 0.4919 0.5288 0.075 Uiso 1 1 calc R U . . .
H20B H 0.6223 0.4790 0.5979 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4057(19) 0.4826(6) 0.4589(4) 0.066(3) Uani 1 1 d . . . . .
H21A H 0.4967 0.5170 0.4406 0.079 Uiso 1 1 calc R U . . .
H21B H 0.2979 0.5137 0.4569 0.079 Uiso 1 1 calc R U . . .
C22 C 0.3863(13) 0.4054(6) 0.4166(4) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.4380(14) 0.3274(6) 0.4364(4) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.4915 0.3208 0.4765 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4109(15) 0.2588(7) 0.3972(5) 0.057(3) Uani 1 1 d . . . . .
H24 H 0.4467 0.2067 0.4106 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3143(12) 0.4148(6) 0.3566(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.2844 0.4674 0.3422 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2854(14) 0.3480(5) 0.3171(4) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.2359 0.3556 0.2764 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3297(11) 0.2692(6) 0.3379(4) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.2888(14) 0.1964(6) 0.2963(4) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.5170(13) 0.8600(6) 0.5805(4) 0.044(2) 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 1.759(7) . ?
U1 O2 1.775(7) . ?
U1 O3 2.216(7) . ?
U1 O6 2.404(6) 2_565 ?
U1 O5 2.456(6) 2_565 ?
U1 N2 2.540(7) . ?
U1 N1 2.569(7) . ?
U1 C28 2.809(8) 2_565 ?
C1 N1 1.318(11) . ?
C1 C2 1.375(14) . ?
C1 H1 0.9300 . ?
N1 C5 1.383(11) . ?
C2 C3 1.380(16) . ?
C2 H2 0.9300 . ?
N2 C12 1.328(11) . ?
N2 C9 1.356(11) . ?
O4 C13 1.209(11) . ?
N4 O7 1.226(12) . ?
N4 N3 1.329(12) . ?
C4 C3 1.376(14) . ?
C4 C5 1.429(12) . ?
C4 C6 1.450(14) . ?
O3 C13 1.265(11) . ?
N3 C21 1.435(12) . ?
N3 C20 1.476(14) . ?
C3 H3 0.9300 . ?
O5 C28 1.264(11) . ?
O5 U1 2.456(6) 2_564 ?
C5 C9 1.446(12) . ?
O6 C28 1.251(10) . ?
O6 U1 2.404(6) 2_564 ?
C6 C7 1.328(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(13) . ?
C7 H7 0.9300 . ?
C9 C8 1.426(12) . ?
C8 C10 1.402(15) . ?
C10 C11 1.346(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C19 1.375(13) . ?
C14 C15 1.390(13) . ?
C14 C13 1.521(13) . ?
C15 C16 1.378(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(14) . ?
C17 C20 1.512(13) . ?
C18 C19 1.390(14) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.532(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.365(12) . ?
C22 C23 1.387(13) . ?
C23 C24 1.391(13) . ?
C23 H23 0.9300 . ?
C24 C27 1.384(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.493(12) . ?
C28 U1 2.809(8) 2_564 ?

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 176.4(3) . . ?
O1 U1 O3 90.9(3) . . ?
O2 U1 O3 90.7(3) . . ?
O1 U1 O6 94.3(3) . 2_565 ?
O2 U1 O6 89.1(3) . 2_565 ?
O3 U1 O6 81.5(2) . 2_565 ?
O1 U1 O5 88.8(3) . 2_565 ?
O2 U1 O5 92.3(3) . 2_565 ?
O3 U1 O5 134.4(2) . 2_565 ?
O6 U1 O5 53.0(2) 2_565 2_565 ?
O1 U1 N2 87.5(3) . . ?
O2 U1 N2 89.4(3) . . ?
O3 U1 N2 86.0(2) . . ?
O6 U1 N2 167.5(2) 2_565 . ?
O5 U1 N2 139.5(2) 2_565 . ?
O1 U1 N1 87.3(3) . . ?
O2 U1 N1 89.7(3) . . ?
O3 U1 N1 150.8(2) . . ?
O6 U1 N1 127.6(2) 2_565 . ?
O5 U1 N1 74.7(2) 2_565 . ?
N2 U1 N1 64.8(2) . . ?
O1 U1 C28 91.9(3) . 2_565 ?
O2 U1 C28 90.6(3) . 2_565 ?
O3 U1 C28 107.8(3) . 2_565 ?
O6 U1 C28 26.3(2) 2_565 2_565 ?
O5 U1 C28 26.7(2) 2_565 2_565 ?
N2 U1 C28 166.2(2) . 2_565 ?
N1 U1 C28 101.4(2) . 2_565 ?
N1 C1 C2 125.8(11) . . ?
N1 C1 H1 117.1 . . ?
C2 C1 H1 117.1 . . ?
C1 N1 C5 116.4(8) . . ?
C1 N1 U1 125.6(7) . . ?
C5 N1 U1 117.3(5) . . ?
C1 C2 C3 117.9(10) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C12 N2 C9 117.8(8) . . ?
C12 N2 U1 122.2(6) . . ?
C9 N2 U1 119.6(5) . . ?
O7 N4 N3 114.6(10) . . ?
C3 C4 C5 118.0(10) . . ?
C3 C4 C6 124.6(10) . . ?
C5 C4 C6 117.4(9) . . ?
C13 O3 U1 173.4(8) . . ?
N4 N3 C21 122.8(10) . . ?
N4 N3 C20 114.6(9) . . ?
C21 N3 C20 120.7(10) . . ?
C4 C3 C2 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C28 O5 U1 92.4(5) . 2_564 ?
N1 C5 C4 121.6(8) . . ?
N1 C5 C9 118.3(8) . . ?
C4 C5 C9 120.1(9) . . ?
C28 O6 U1 95.2(5) . 2_564 ?
C7 C6 C4 122.0(10) . . ?
C7 C6 H6 119.0 . . ?
C4 C6 H6 119.0 . . ?
C6 C7 C8 122.4(10) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
N2 C9 C8 123.1(8) . . ?
N2 C9 C5 117.9(8) . . ?
C8 C9 C5 119.0(8) . . ?
C10 C8 C7 124.8(10) . . ?
C10 C8 C9 116.1(9) . . ?
C7 C8 C9 119.1(9) . . ?
C11 C10 C8 120.0(11) . . ?
C11 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
C10 C11 C12 120.6(10) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 122.4(10) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C19 C14 C15 118.2(9) . . ?
C19 C14 C13 119.8(9) . . ?
C15 C14 C13 122.0(8) . . ?
C16 C15 C14 121.4(9) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 121.0(10) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 117.9(9) . . ?
C16 C17 C20 121.0(10) . . ?
C18 C17 C20 121.2(10) . . ?
C17 C18 C19 122.1(9) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 119.5(10) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N3 C20 C17 109.8(9) . . ?
N3 C20 H20A 109.7 . . ?
C17 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
C17 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N3 C21 C22 115.3(9) . . ?
N3 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N3 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C25 C22 C23 119.1(9) . . ?
C25 C22 C21 117.7(9) . . ?
C23 C22 C21 123.2(8) . . ?
C22 C23 C24 120.9(9) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C27 C24 C23 119.0(10) . . ?
C27 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C22 C25 C26 121.1(9) . . ?
C22 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 120.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C24 C27 C26 119.7(9) . . ?
C24 C27 C28 120.5(9) . . ?
C26 C27 C28 119.9(7) . . ?
O6 C28 O5 119.3(8) . . ?
O6 C28 C27 119.2(8) . . ?
O5 C28 C27 121.5(8) . . ?
O6 C28 U1 58.5(4) . 2_564 ?
O5 C28 U1 60.9(4) . 2_564 ?
C27 C28 U1 177.5(6) . 2_564 ?
O4 C13 O3 123.6(10) . . ?
O4 C13 C14 119.1(8) . . ?
O3 C13 C14 117.2(8) . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_mo_20170826_k74_hu101_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc211xkl
_database_code_depnum_ccdc_archive 'CCDC 1878679'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C16 H15 N O4'
_chemical_formula_weight         285.29

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'

_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'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3720(5)
_cell_length_b                   12.2465(4)
_cell_length_c                   8.9983(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.4790(10)
_cell_angle_gamma                90
_cell_volume                     1413.03(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32079
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3242
_reflns_number_gt                2428
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0632P)²+0.4728P] 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         3242
_refine_ls_number_parameters     219
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.048
_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
O1 O 0.040(2) 0.877(3) 0.996(4) 0.076(10) Uani 0.112(12) 1 d . U P . .
C1 C 0.50557(13) 0.42664(13) 0.21571(19) 0.0377(4) Uani 1 1 d . . . . .
O2 O -0.0875(15) 0.7914(16) 1.003(3) 0.057(5) Uani 0.112(12) 1 d . U P . .
N2 N 0.25024(10) 0.44765(11) 0.73144(15) 0.0366(3) Uani 1 1 d . . . . .
H2A H 0.1950 0.4572 0.6497 0.044 Uiso 1 1 calc R U . . .
H2B H 0.2904 0.5066 0.7401 0.044 Uiso 1 1 calc R U . . .
C17 C 0.0110(5) 0.8415(7) 0.9738(5) 0.085(3) Uani 0.888(12) 1 d . . P . .
C2 C 0.45039(12) 0.40242(12) 0.33587(18) 0.0337(3) Uani 1 1 d . . . . .
O3 O 0.45211(10) 0.47859(12) 0.09599(15) 0.0547(4) Uani 1 1 d . . . . .
H3 H 0.4916 0.5084 0.0536 0.082 Uiso 1 1 calc R U . . .
C3 C 0.50407(12) 0.35024(13) 0.47137(19) 0.0377(4) Uani 1 1 d . . . . .
H3A H 0.5717 0.3256 0.4834 0.045 Uiso 1 1 calc R U . . .
C5 C 0.35616(12) 0.36758(12) 0.57127(18) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.0662(3) 0.9282(4) 1.0005(3) 0.0739(12) Uani 0.888(12) 1 d . . P . .
O4 O 0.59703(9) 0.39725(10) 0.23741(15) 0.0468(3) Uani 1 1 d . . . . .
C4 C 0.45796(12) 0.33443(13) 0.58884(19) 0.0375(4) Uani 1 1 d . . . . .
H4 H 0.4955 0.3012 0.6806 0.045 Uiso 1 1 calc R U . . .
C9 C 0.06598(16) 0.7340(2) 0.9522(2) 0.0621(6) Uani 1 1 d . . . . .
C8 C 0.011(3) 0.804(3) 0.969(4) 0.051(8) Uani 0.112(12) 1 d . U P . .
C7 C 0.34836(13) 0.43553(14) 0.31751(19) 0.0398(4) Uani 1 1 d . . . . .
H7 H 0.3116 0.4705 0.2267 0.048 Uiso 1 1 calc R U . . .
C6 C 0.30074(12) 0.41684(14) 0.43381(19) 0.0404(4) Uani 1 1 d . . . . .
H6 H 0.2317 0.4374 0.4195 0.048 Uiso 1 1 calc R U . . .
O6 O -0.0826(2) 0.8374(5) 0.9616(4) 0.0926(14) Uani 0.888(12) 1 d . . P . .
C10 C 0.00760(17) 0.6445(3) 0.8871(3) 0.0775(8) Uani 1 1 d . . . . .
H10 H -0.0648 0.6486 0.8598 0.093 Uiso 1 1 calc R U . . .
C11 C 0.05461(16) 0.5488(2) 0.8615(3) 0.0683(6) Uani 1 1 d . . . . .
H11 H 0.0138 0.4893 0.8167 0.082 Uiso 1 1 calc R U . . .
C12 C 0.16252(14) 0.54095(17) 0.9024(2) 0.0485(5) Uani 1 1 d . . . . .
C13 C 0.22134(15) 0.63085(19) 0.9680(2) 0.0578(5) Uani 1 1 d . . . . .
H13 H 0.2937 0.6267 0.9963 0.069 Uiso 1 1 calc R U . . .
C14 C 0.17350(16) 0.7271(2) 0.9921(3) 0.0632(6) Uani 1 1 d . . . . .
H14 H 0.2139 0.7872 1.0352 0.076 Uiso 1 1 calc R U . . .
C15 C 0.21421(15) 0.43761(17) 0.8735(2) 0.0485(4) Uani 1 1 d . . . . .
H15A H 0.2734 0.4219 0.9621 0.058 Uiso 1 1 calc R U . . .
H15B H 0.1654 0.3774 0.8611 0.058 Uiso 1 1 calc R U . . .
C16 C 0.30951(13) 0.35086(14) 0.7043(2) 0.0408(4) Uani 1 1 d . . . . .
H16A H 0.2634 0.2881 0.6823 0.049 Uiso 1 1 calc R U . . .
H16B H 0.3650 0.3352 0.7978 0.049 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
O1 C17 0.58(4) . ?
O1 O5 0.71(4) . ?
O1 C8 0.98(5) . ?
O1 O6 1.65(3) . ?
O1 C9 1.85(4) . ?
C1 O4 1.236(2) . ?
C1 O3 1.280(2) . ?
C1 C2 1.501(2) . ?
O2 O6 0.689(17) . ?
O2 C8 1.44(4) . ?
O2 C17 1.542(18) . ?
N2 C16 1.484(2) . ?
N2 C15 1.4938(19) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C17 O6 1.225(6) . ?
C17 O5 1.276(9) . ?
C17 C9 1.547(6) . ?
C2 C3 1.383(2) . ?
C2 C7 1.388(2) . ?
O3 H3 0.8200 . ?
C3 C4 1.380(2) . ?
C3 H3A 0.9300 . ?
C5 C4 1.386(2) . ?
C5 C6 1.387(2) . ?
C5 C16 1.512(2) . ?
O5 C8 1.68(3) . ?
C4 H4 0.9300 . ?
C9 C8 1.17(3) . ?
C9 C10 1.377(4) . ?
C9 C14 1.382(3) . ?
C8 O6 1.30(4) . ?
C7 C6 1.390(2) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(3) . ?
C12 C15 1.500(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

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
C17 O1 O5 162(6) . . ?
C17 O1 C8 18(3) . . ?
O5 O1 C8 166(5) . . ?
C17 O1 O6 35(3) . . ?
O5 O1 O6 136(4) . . ?
C8 O1 O6 52(3) . . ?
C17 O1 C9 50(3) . . ?
O5 O1 C9 136(4) . . ?
C8 O1 C9 34(2) . . ?
O6 O1 C9 85.2(17) . . ?
O4 C1 O3 124.67(14) . . ?
O4 C1 C2 119.68(15) . . ?
O3 C1 C2 115.66(14) . . ?
O6 O2 C8 64.2(19) . . ?
O6 O2 C17 50.6(13) . . ?
C8 O2 C17 17.4(12) . . ?
C16 N2 C15 113.08(13) . . ?
C16 N2 H2A 109.0 . . ?
C15 N2 H2A 109.0 . . ?
C16 N2 H2B 109.0 . . ?
C15 N2 H2B 109.0 . . ?
H2A N2 H2B 107.8 . . ?
O1 C17 O6 129(4) . . ?
O1 C17 O5 10(4) . . ?
O6 C17 O5 124.9(5) . . ?
O1 C17 O2 140(4) . . ?
O6 C17 O2 25.7(8) . . ?
O5 C17 O2 140.9(7) . . ?
O1 C17 C9 113(4) . . ?
O6 C17 C9 117.6(7) . . ?
O5 C17 C9 117.4(4) . . ?
O2 C17 C9 98.2(8) . . ?
C3 C2 C7 119.13(14) . . ?
C3 C2 C1 119.20(14) . . ?
C7 C2 C1 121.60(15) . . ?
C1 O3 H3 109.5 . . ?
C4 C3 C2 120.46(15) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C4 C5 C6 119.23(14) . . ?
C4 C5 C16 118.84(14) . . ?
C6 C5 C16 121.93(14) . . ?
O1 O5 C17 8(3) . . ?
O1 O5 C8 8(3) . . ?
C17 O5 C8 8.8(13) . . ?
C3 C4 C5 120.62(15) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C8 C9 C10 109.7(17) . . ?
C8 C9 C14 131.3(17) . . ?
C10 C9 C14 119.0(2) . . ?
C8 C9 C17 11.3(18) . . ?
C10 C9 C17 119.9(4) . . ?
C14 C9 C17 121.1(4) . . ?
C8 C9 O1 28(2) . . ?
C10 C9 O1 136.6(10) . . ?
C14 C9 O1 104.3(10) . . ?
C17 C9 O1 16.8(10) . . ?
O1 C8 C9 119(4) . . ?
O1 C8 O6 92(3) . . ?
C9 C8 O6 149(3) . . ?
O1 C8 O2 112(4) . . ?
C9 C8 O2 127(2) . . ?
O6 C8 O2 28.5(10) . . ?
O1 C8 O5 6(2) . . ?
C9 C8 O5 115(2) . . ?
O6 C8 O5 95.4(19) . . ?
O2 C8 O5 116(2) . . ?
C2 C7 C6 120.49(15) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C5 C6 C7 120.02(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O2 O6 C17 103.7(17) . . ?
O2 O6 C8 87(2) . . ?
C17 O6 C8 20.9(14) . . ?
O2 O6 O1 112(2) . . ?
C17 O6 O1 15.8(15) . . ?
C8 O6 O1 36(2) . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.73(19) . . ?
C13 C12 C15 120.73(16) . . ?
C11 C12 C15 120.5(2) . . ?
C12 C13 C14 120.74(18) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.2(2) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 C12 110.80(15) . . ?
N2 C15 H15A 109.5 . . ?
C12 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N2 C16 C5 112.42(13) . . ?
N2 C16 H16A 109.1 . . ?
C5 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C5 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.044


# start Validation Reply Form
_vrf_PLAT417_mo_20170826_k74_hu101_0ma 
;
PROBLEM: Short Inter D-H..H-D       H3       ..H3       .       1.07 Ang.   
RESPONSE: This alert is generated because of the disorder structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT430_mo_20170826_k74_hu101_0ma 
;
PROBLEM: Short Inter D...A Contact  O5       ..O5       .       2.49 Ang.   
RESPONSE: This alert is generated because of the disorder structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_20170518_k39_hu59_0m
_audit_block_doi                 10.5517/ccdc.csd.cc211xlm
_database_code_depnum_ccdc_archive 'CCDC 1878680'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C16 H16 N2 O7'
_chemical_formula_weight         348.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.1172(2)
_cell_length_b                   26.4331(12)
_cell_length_c                   6.0294(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.750(2)
_cell_angle_gamma                90
_cell_volume                     814.62(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3927
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13276
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1908
_reflns_number_gt                1446
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0402P)²+0.2845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1908
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.7516(2) 0.53235(4) -0.10246(18) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.1513(3) 0.7500 0.2677(3) 0.0185(3) Uani 1 2 d S T P . .
H1A H 0.3045 0.7500 0.3508 0.022 Uiso 1 2 calc R U P . .
H1B H 0.1918 0.7500 0.1224 0.022 Uiso 1 2 calc R U P . .
C1 C 0.0071(3) 0.70193(5) 0.3139(2) 0.0199(3) Uani 1 1 d . . . . .
H1C H -0.1573 0.7004 0.2207 0.024 Uiso 1 1 calc R U . . .
H1D H -0.0376 0.7008 0.4718 0.024 Uiso 1 1 calc R U . . .
O2 O 0.8774(2) 0.52593(4) 0.25793(18) 0.0343(3) Uani 1 1 d . . . . .
H2 H 1.002(4) 0.5064(8) 0.2047(14) 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4739(3) 0.7500 0.7832(3) 0.0202(4) Uani 1 2 d S T P . .
C2 C 0.1803(3) 0.65773(5) 0.2622(2) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.3565(3) 0.63860(5) 0.4242(2) 0.0248(3) Uani 1 1 d . . . . .
H3 H 0.3571 0.6518 0.5708 0.030 Uiso 1 1 calc R U . . .
O3 O 0.2298(3) 0.7500 0.7955(2) 0.0298(4) Uani 1 2 d S T P . .
C4 C 0.5314(3) 0.60058(6) 0.3746(3) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.6498 0.5875 0.4865 0.031 Uiso 1 1 calc R U . . .
O4 O 0.6136(3) 0.7500 0.9537(3) 0.0531(5) Uani 1 2 d S T P . .
C5 C 0.5313(3) 0.58175(5) 0.1593(2) 0.0228(3) Uani 1 1 d . . . . .
O5 O 0.5704(3) 0.7500 0.5958(2) 0.0313(4) Uani 1 2 d S T P . .
C6 C 0.1758(3) 0.63725(5) 0.0491(2) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.0522 0.6492 -0.0613 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3509(3) 0.59948(5) -0.0024(2) 0.0246(3) Uani 1 1 d . . . . .
H7 H 0.3476 0.5857 -0.1480 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7295(3) 0.54387(5) 0.0931(3) 0.0248(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2285(18) . ?
N1 C1 1.5018(15) 4_575 ?
N1 C1 1.5019(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.5081(18) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
O2 C8 1.3087(18) . ?
O2 H2 0.89(2) . ?
N2 O4 1.223(2) . ?
N2 O5 1.254(2) . ?
N2 O3 1.255(2) . ?
C2 C3 1.392(2) . ?
C2 C6 1.3933(19) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C7 1.391(2) . ?
C5 C8 1.4933(19) . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 H7 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
C1 N1 C1 115.55(14) 4_575 . ?
C1 N1 H1A 108.4 4_575 . ?
C1 N1 H1A 108.4 . . ?
C1 N1 H1B 108.4 4_575 . ?
C1 N1 H1B 108.4 . . ?
H1A N1 H1B 107.5 . . ?
N1 C1 C2 108.56(11) . . ?
N1 C1 H1C 110.0 . . ?
C2 C1 H1C 110.0 . . ?
N1 C1 H1D 110.0 . . ?
C2 C1 H1D 110.0 . . ?
H1C C1 H1D 108.4 . . ?
C8 O2 H2 109.5 . . ?
O4 N2 O5 121.16(17) . . ?
O4 N2 O3 119.58(16) . . ?
O5 N2 O3 119.27(16) . . ?
C3 C2 C6 119.17(12) . . ?
C3 C2 C1 120.23(12) . . ?
C6 C2 C1 120.53(12) . . ?
C4 C3 C2 120.95(13) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.30(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C7 120.26(13) . . ?
C4 C5 C8 121.32(13) . . ?
C7 C5 C8 118.37(13) . . ?
C7 C6 C2 120.25(13) . . ?
C7 C6 H6 119.9 . . ?
C2 C6 H6 119.9 . . ?
C6 C7 C5 120.00(13) . . ?
C6 C7 H7 120.0 . . ?
C5 C7 H7 120.0 . . ?
O1 C8 O2 124.24(13) . . ?
O1 C8 C5 121.18(13) . . ?
O2 C8 C5 114.56(13) . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_cu_20170427_k31_hu91_0m
_audit_block_doi                 10.5517/ccdc.csd.cc211xjk
_database_code_depnum_ccdc_archive 'CCDC 1878678'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C44 H36 N4 O10 U'
_chemical_formula_weight         1018.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6547(2)
_cell_length_b                   40.9032(9)
_cell_length_c                   9.9847(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.6280(10)
_cell_angle_gamma                90
_cell_volume                     3815.23(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      68.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30355
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.323
_diffrn_reflns_theta_max         68.536
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6997
_reflns_number_gt                6536
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0204P)²+6.3204P] 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         6997
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.002
_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 0.83684(2) 0.34417(2) 0.33984(2) 0.01688(5) Uani 1 1 d . . . . .
C1 C 0.7966(4) 0.41829(10) 0.5100(4) 0.0196(8) Uani 1 1 d . . . . .
N1 N 0.4617(4) 0.29216(9) 1.0890(4) 0.0235(8) Uani 1 1 d . . . . .
H1A H 0.5527 0.2873 1.0855 0.028 Uiso 1 1 calc R U . . .
H1B H 0.4642 0.2974 1.1781 0.028 Uiso 1 1 calc R U . . .
O1 O 1.0017(3) 0.33140(7) 0.4546(3) 0.0241(6) Uani 1 1 d . . . . .
O2 O 0.6754(3) 0.35840(7) 0.2239(3) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.6377(4) 0.42256(10) 0.4911(4) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.1590(4) 0.42911(8) 0.6057(3) 0.0188(7) Uani 1 1 d . . . . .
H2A H 0.2115 0.4434 0.6684 0.023 Uiso 1 1 calc R U . . .
H2B H 0.0649 0.4332 0.5993 0.023 Uiso 1 1 calc R U . . .
N3 N 0.2614(4) 0.48670(9) 0.7712(4) 0.0267(8) Uani 1 1 d . . . . .
C3 C 0.5405(5) 0.39734(11) 0.4457(5) 0.0245(9) Uani 1 1 d . . . . .
H3 H 0.5739 0.3769 0.4213 0.029 Uiso 1 1 calc R U . . .
O3 O 0.4862(3) 0.31157(8) 0.3683(3) 0.0281(7) Uani 1 1 d . . . . .
C4 C 0.3957(5) 0.40150(11) 0.4355(4) 0.0240(9) Uani 1 1 d . . . . .
H4 H 0.3312 0.3839 0.4049 0.029 Uiso 1 1 calc R U . . .
N4 N 0.4720(4) 0.44008(9) 0.8194(4) 0.0291(8) Uani 1 1 d . . . . .
O4 O 0.7106(3) 0.32291(7) 0.4874(3) 0.0239(6) Uani 1 1 d . . . . .
C6 C 0.4399(4) 0.45698(10) 0.5085(4) 0.0218(9) Uani 1 1 d . . . . .
H6 H 0.4056 0.4778 0.5274 0.026 Uiso 1 1 calc R U . . .
O6 O 0.8765(3) 0.44123(7) 0.5629(3) 0.0281(7) Uani 1 1 d . . . . .
C5 C 0.3445(4) 0.43123(10) 0.4697(4) 0.0195(8) Uani 1 1 d . . . . .
O5 O 0.8420(3) 0.39157(7) 0.4720(3) 0.0235(6) Uani 1 1 d . . . . .
C8 C 0.1886(4) 0.43529(11) 0.4669(4) 0.0217(9) Uani 1 1 d . . . . .
H8A H 0.1581 0.4578 0.4365 0.026 Uiso 1 1 calc R U . . .
H8B H 0.1311 0.4199 0.3983 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5759(6) 0.41833(13) 0.8328(5) 0.0388(12) Uani 1 1 d . . . . .
H44 H 0.5498 0.3959 0.8272 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7204(6) 0.42577(16) 0.8545(5) 0.0465(14) Uani 1 1 d . . . . .
H43 H 0.7894 0.4090 0.8596 0.056 Uiso 1 1 calc R U . . .
C42 C 0.7603(6) 0.45782(15) 0.8682(5) 0.0412(13) Uani 1 1 d . . . . .
H42 H 0.8585 0.4637 0.8854 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5120(5) 0.47188(11) 0.8291(4) 0.0254(9) Uani 1 1 d . . . . .
C40 C 0.6557(5) 0.48205(13) 0.8567(5) 0.0334(11) Uani 1 1 d . . . . .
C39 C 0.6893(6) 0.51630(14) 0.8696(5) 0.0404(13) Uani 1 1 d . . . . .
H39 H 0.7864 0.5231 0.8873 0.048 Uiso 1 1 calc R U . . .
C38 C 0.5859(6) 0.53893(13) 0.8570(5) 0.0396(13) Uani 1 1 d . . . . .
H38 H 0.6116 0.5614 0.8677 0.048 Uiso 1 1 calc R U . . .
C37 C 0.4004(5) 0.49648(11) 0.8096(4) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.4371(6) 0.52994(12) 0.8276(4) 0.0333(11) Uani 1 1 d . . . . .
C35 C 0.3282(6) 0.55288(12) 0.8121(5) 0.0399(13) Uani 1 1 d . . . . .
H35 H 0.3505 0.5755 0.8246 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1884(6) 0.54275(13) 0.7787(5) 0.0426(14) Uani 1 1 d . . . . .
H34 H 0.1122 0.5579 0.7713 0.051 Uiso 1 1 calc R U . . .
C33 C 0.1618(6) 0.50941(12) 0.7559(5) 0.0359(11) Uani 1 1 d . . . . .
H33 H 0.0648 0.5026 0.7273 0.043 Uiso 1 1 calc R U . . .
O8 O -0.2027(3) 0.29065(7) 1.2587(3) 0.0231(6) Uani 1 1 d . . . . .
C7 C 0.5853(5) 0.45263(10) 0.5200(4) 0.0221(9) Uani 1 1 d . . . . .
H7 H 0.6494 0.4704 0.5478 0.027 Uiso 1 1 calc R U . . .
O7 O -0.2951(3) 0.26325(8) 1.0654(3) 0.0314(7) Uani 1 1 d . . . . .
C9 C 0.1934(4) 0.39494(10) 0.6575(4) 0.0215(9) Uani 1 1 d . . . . .
H9A H 0.2983 0.3916 0.6815 0.026 Uiso 1 1 calc R U . . .
H9B H 0.1495 0.3792 0.5837 0.026 Uiso 1 1 calc R U . . .
O9 O -0.0856(4) 0.33875(7) 1.1305(3) 0.0279(7) Uani 1 1 d . . . . .
C10 C 0.1377(4) 0.38866(10) 0.7836(4) 0.0220(9) Uani 1 1 d . . . . .
O10 O -0.0170(3) 0.38505(7) 1.2355(3) 0.0240(6) Uani 1 1 d . . . . .
C11 C 0.0558(4) 0.36088(10) 0.7865(4) 0.0206(8) Uani 1 1 d . . . . .
H11 H 0.0323 0.3468 0.7082 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1669(5) 0.40950(12) 0.8972(5) 0.0334(11) Uani 1 1 d . . . . .
H12 H 0.2224 0.4286 0.8963 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1155(5) 0.40253(11) 1.0124(5) 0.0291(10) Uani 1 1 d . . . . .
H13 H 0.1346 0.4171 1.0890 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0366(4) 0.37445(10) 1.0153(4) 0.0190(8) Uani 1 1 d . . . . .
C15 C 0.0085(4) 0.35351(10) 0.9020(4) 0.0208(9) Uani 1 1 d . . . . .
H15 H -0.0438 0.3339 0.9043 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0242(4) 0.36616(10) 1.1343(4) 0.0191(8) Uani 1 1 d . . . . .
C17 C 0.5774(5) 0.31682(10) 0.4768(4) 0.0218(9) Uani 1 1 d . . . . .
C19 C 0.6330(5) 0.32454(11) 0.7354(4) 0.0246(9) Uani 1 1 d . . . . .
H19 H 0.7296 0.3287 0.7345 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5334(4) 0.31738(10) 0.6124(4) 0.0187(8) Uani 1 1 d . . . . .
C20 C 0.5937(5) 0.32576(11) 0.8602(4) 0.0252(9) Uani 1 1 d . . . . .
H20 H 0.6629 0.3308 0.9437 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3930(4) 0.31126(10) 0.6145(4) 0.0222(9) Uani 1 1 d . . . . .
H21 H 0.3236 0.3065 0.5308 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3535(4) 0.31208(11) 0.7393(4) 0.0232(9) Uani 1 1 d . . . . .
H22 H 0.2574 0.3075 0.7404 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4530(4) 0.31952(10) 0.8621(4) 0.0199(8) Uani 1 1 d . . . . .
C24 C 0.4114(5) 0.32135(11) 0.9992(4) 0.0247(9) Uani 1 1 d . . . . .
H24A H 0.4531 0.3414 1.0492 0.030 Uiso 1 1 calc R U . . .
H24B H 0.3059 0.3230 0.9807 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3710(5) 0.26237(11) 1.0496(5) 0.0286(10) Uani 1 1 d . . . . .
H25A H 0.4203 0.2435 1.1028 0.034 Uiso 1 1 calc R U . . .
H25B H 0.3601 0.2578 0.9501 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2249(4) 0.26580(10) 1.0756(4) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.1028(5) 0.26409(11) 0.9679(4) 0.0255(9) Uani 1 1 d . . . . .
H27 H 0.1107 0.2612 0.8758 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0309(4) 0.26659(10) 0.9939(5) 0.0242(9) Uani 1 1 d . . . . .
H28 H -0.1142 0.2653 0.9192 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0448(4) 0.27091(9) 1.1275(4) 0.0191(8) Uani 1 1 d . . . . .
C30 C 0.0774(5) 0.27304(10) 1.2362(4) 0.0238(9) Uani 1 1 d . . . . .
H30 H 0.0692 0.2762 1.3281 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2107(5) 0.27057(11) 1.2099(4) 0.0251(9) Uani 1 1 d . . . . .
H31 H 0.2941 0.2721 1.2844 0.030 Uiso 1 1 calc R U . . .
C32 C -0.1903(4) 0.27480(10) 1.1505(4) 0.0212(9) 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 1.788(3) . ?
U1 O2 1.788(3) . ?
U1 O4 2.306(3) . ?
U1 O8 2.332(3) 1_654 ?
U1 O5 2.338(3) . ?
U1 O9 2.402(3) 1_654 ?
U1 O10 2.572(3) 1_654 ?
U1 C16 2.866(4) 1_654 ?
C1 O6 1.245(5) . ?
C1 O5 1.271(5) . ?
C1 C2 1.508(6) . ?
N1 C25 1.494(6) . ?
N1 C24 1.499(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C2 C7 1.387(6) . ?
C2 C3 1.391(6) . ?
N2 C9 1.498(5) . ?
N2 C8 1.506(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C33 1.318(6) . ?
N3 C37 1.360(6) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
O3 C17 1.230(5) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
N4 C44 1.322(6) . ?
N4 C41 1.353(6) . ?
O4 C17 1.288(5) . ?
C6 C5 1.389(6) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C5 C8 1.507(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C44 C43 1.390(8) . ?
C44 H44 0.9500 . ?
C43 C42 1.363(8) . ?
C43 H43 0.9500 . ?
C42 C40 1.399(7) . ?
C42 H42 0.9500 . ?
C41 C40 1.407(6) . ?
C41 C37 1.451(6) . ?
C40 C39 1.437(7) . ?
C39 C38 1.344(8) . ?
C39 H39 0.9500 . ?
C38 C36 1.440(7) . ?
C38 H38 0.9500 . ?
C37 C36 1.414(6) . ?
C36 C35 1.389(8) . ?
C35 C34 1.371(8) . ?
C35 H35 0.9500 . ?
C34 C33 1.396(7) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
O8 C32 1.292(5) . ?
O8 U1 2.332(3) 1_456 ?
C7 H7 0.9500 . ?
O7 C32 1.238(5) . ?
C9 C10 1.510(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O9 C16 1.264(5) . ?
O9 U1 2.402(3) 1_456 ?
C10 C11 1.388(6) . ?
C10 C12 1.390(6) . ?
O10 C16 1.260(5) . ?
O10 U1 2.572(3) 1_456 ?
C11 C15 1.377(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C14 C16 1.490(5) . ?
C15 H15 0.9500 . ?
C16 U1 2.866(4) 1_456 ?
C17 C18 1.518(5) . ?
C19 C18 1.387(6) . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C18 C21 1.384(6) . ?
C20 C23 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.504(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.382(6) . ?
C26 C31 1.395(6) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 C32 1.488(6) . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 H31 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
O1 U1 O2 177.76(13) . . ?
O1 U1 O4 90.52(12) . . ?
O2 U1 O4 91.21(12) . . ?
O1 U1 O8 89.38(12) . 1_654 ?
O2 U1 O8 92.36(12) . 1_654 ?
O4 U1 O8 78.53(10) . 1_654 ?
O1 U1 O5 89.54(12) . . ?
O2 U1 O5 89.23(12) . . ?
O4 U1 O5 83.79(10) . . ?
O8 U1 O5 162.28(10) 1_654 . ?
O1 U1 O9 96.18(12) . 1_654 ?
O2 U1 O9 83.07(13) . 1_654 ?
O4 U1 O9 148.44(10) . 1_654 ?
O8 U1 O9 70.77(9) 1_654 1_654 ?
O5 U1 O9 126.92(10) . 1_654 ?
O1 U1 O10 87.64(12) . 1_654 ?
O2 U1 O10 90.24(12) . 1_654 ?
O4 U1 O10 159.47(10) . 1_654 ?
O8 U1 O10 121.87(9) 1_654 1_654 ?
O5 U1 O10 75.75(9) . 1_654 ?
O9 U1 O10 51.98(9) 1_654 1_654 ?
O1 U1 C16 92.78(12) . 1_654 ?
O2 U1 C16 85.62(12) . 1_654 ?
O4 U1 C16 173.90(11) . 1_654 ?
O8 U1 C16 96.37(10) 1_654 1_654 ?
O5 U1 C16 101.35(11) . 1_654 ?
O9 U1 C16 25.90(11) 1_654 1_654 ?
O10 U1 C16 26.09(10) 1_654 1_654 ?
O6 C1 O5 123.4(4) . . ?
O6 C1 C2 117.9(4) . . ?
O5 C1 C2 118.6(4) . . ?
C25 N1 C24 114.3(3) . . ?
C25 N1 H1A 108.7 . . ?
C24 N1 H1A 108.7 . . ?
C25 N1 H1B 108.7 . . ?
C24 N1 H1B 108.7 . . ?
H1A N1 H1B 107.6 . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 119.3(4) . . ?
C3 C2 C1 122.4(4) . . ?
C9 N2 C8 113.4(3) . . ?
C9 N2 H2A 108.9 . . ?
C8 N2 H2A 108.9 . . ?
C9 N2 H2B 108.9 . . ?
C8 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C33 N3 C37 117.7(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C44 N4 C41 116.4(4) . . ?
C17 O4 U1 134.3(3) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C8 120.7(4) . . ?
C1 O5 U1 157.2(3) . . ?
N2 C8 C5 112.6(3) . . ?
N2 C8 H8A 109.1 . . ?
C5 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C44 C43 125.0(5) . . ?
N4 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?
C42 C43 C44 118.3(5) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C42 C40 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C40 C42 H42 120.3 . . ?
N4 C41 C40 123.2(4) . . ?
N4 C41 C37 117.9(4) . . ?
C40 C41 C37 118.9(4) . . ?
C42 C40 C41 117.6(5) . . ?
C42 C40 C39 122.7(5) . . ?
C41 C40 C39 119.7(5) . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C38 C36 121.5(5) . . ?
C39 C38 H38 119.2 . . ?
C36 C38 H38 119.2 . . ?
N3 C37 C36 121.2(4) . . ?
N3 C37 C41 118.7(4) . . ?
C36 C37 C41 120.1(4) . . ?
C35 C36 C37 118.8(5) . . ?
C35 C36 C38 122.6(5) . . ?
C37 C36 C38 118.6(5) . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C34 C33 117.7(5) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
N3 C33 C34 124.8(5) . . ?
N3 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C32 O8 U1 136.1(3) . 1_456 ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N2 C9 C10 110.6(3) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C16 O9 U1 98.0(2) . 1_456 ?
C11 C10 C12 119.0(4) . . ?
C11 C10 C9 118.7(4) . . ?
C12 C10 C9 122.3(4) . . ?
C16 O10 U1 90.1(2) . 1_456 ?
C15 C11 C10 120.5(4) . . ?
C15 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C12 C13 120.5(4) . . ?
C10 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 C16 122.4(4) . . ?
C15 C14 C16 118.2(4) . . ?
C11 C15 C14 120.6(4) . . ?
C11 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O10 C16 O9 119.8(4) . . ?
O10 C16 C14 123.1(4) . . ?
O9 C16 C14 117.0(4) . . ?
O10 C16 U1 63.8(2) . 1_456 ?
O9 C16 U1 56.1(2) . 1_456 ?
C14 C16 U1 172.7(3) . 1_456 ?
O3 C17 O4 125.7(4) . . ?
O3 C17 C18 119.3(4) . . ?
O4 C17 C18 115.0(4) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C18 C19 119.2(4) . . ?
C21 C18 C17 120.4(4) . . ?
C19 C18 C17 120.3(4) . . ?
C23 C20 C19 119.6(4) . . ?
C23 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C18 C21 C22 120.0(4) . . ?
C18 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C20 119.4(4) . . ?
C22 C23 C24 121.6(4) . . ?
C20 C23 C24 119.0(4) . . ?
N1 C24 C23 112.3(3) . . ?
N1 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N1 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
N1 C25 C26 113.0(4) . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C31 118.9(4) . . ?
C27 C26 C25 120.9(4) . . ?
C31 C26 C25 120.2(4) . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 C32 119.1(4) . . ?
C30 C29 C32 121.4(4) . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
O7 C32 O8 122.2(4) . . ?
O7 C32 C29 119.6(4) . . ?
O8 C32 C29 118.2(4) . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_mo_20170606_k48_hu42_0m
_audit_block_doi                 10.5517/ccdc.csd.cc211xmn
_database_code_depnum_ccdc_archive 'CCDC 1878681'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2018-12-19 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C16 H14 N2 O5'
_chemical_formula_weight         314.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.238(3)
_cell_length_b                   7.750(2)
_cell_length_c                   23.040(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.310(11)
_cell_angle_gamma                90
_cell_volume                     1466.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2537
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      24.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9021
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1612
_reflns_number_gt                997
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0559P)²+0.4810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1612
_refine_ls_number_parameters     118
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.74222(18) 0.47131(18) 0.51207(5) 0.0796(5) Uani 1 1 d . . . . .
H2 H 0.661(5) 0.170(4) 0.5312(13) 0.212(18) Uiso 1 1 d D . . . .
N1 N 0.5000 0.9664(3) 0.7500 0.0606(5) Uani 1 2 d S T P . .
C1 C 0.3794(2) 0.8746(3) 0.71307(9) 0.0730(6) Uani 1 1 d . . . . .
H1A H 0.3094 0.9576 0.6920 0.088 Uiso 1 1 calc R U . . .
H1B H 0.3123 0.8066 0.7373 0.088 Uiso 1 1 calc R U . . .
N2 N 0.5292(13) 1.1313(5) 0.7612(4) 0.083(3) Uani 0.5 1 d . . P . .
O2 O 0.6269(2) 0.25318(18) 0.55581(6) 0.0819(5) Uani 1 1 d D . . . .
C2 C 0.4531(2) 0.7571(2) 0.67007(7) 0.0613(5) Uani 1 1 d . . . . .
C3 C 0.4256(2) 0.5815(3) 0.67240(9) 0.0714(5) Uani 1 1 d . . . . .
H3 H 0.3628 0.5374 0.7009 0.086 Uiso 1 1 calc R U . . .
O3 O 0.4337(5) 1.2223(4) 0.7327(2) 0.1033(14) Uani 0.5 1 d . . P . .
C4 C 0.4891(2) 0.4711(2) 0.63351(8) 0.0671(5) Uani 1 1 d . . . . .
H4 H 0.4681 0.3534 0.6357 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5844(2) 0.5332(2) 0.59104(7) 0.0565(4) Uani 1 1 d . . . . .
C6 C 0.6128(2) 0.7098(2) 0.58819(7) 0.0653(5) Uani 1 1 d . . . . .
H6 H 0.6759 0.7538 0.5598 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5473(2) 0.8198(2) 0.62738(8) 0.0677(5) Uani 1 1 d . . . . .
H7 H 0.5668 0.9377 0.6251 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6550(2) 0.4121(2) 0.55053(7) 0.0617(5) 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
O1 C8 1.268(2) . ?
N1 N2 1.322(5) . ?
N1 N2 1.322(5) 2_656 ?
N1 C1 1.446(2) 2_656 ?
N1 C1 1.446(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 N2 0.678(15) 2_656 ?
N2 O3 0.778(5) 2_656 ?
N2 O3 1.212(7) . ?
O2 C8 1.261(2) . ?
O2 H2 0.918(10) . ?
C2 C3 1.381(3) . ?
C2 C7 1.386(3) . ?
C3 C4 1.371(3) . ?
C3 H3 0.9300 . ?
O3 N2 0.778(5) 2_656 ?
O3 O3 1.304(9) 2_656 ?
C4 C5 1.386(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(2) . ?
C5 C8 1.474(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 N2 29.7(6) . 2_656 ?
N2 N1 C1 104.7(3) . 2_656 ?
N2 N1 C1 134.2(4) 2_656 2_656 ?
N2 N1 C1 134.2(4) . . ?
N2 N1 C1 104.7(3) 2_656 . ?
C1 N1 C1 121.0(2) 2_656 . ?
N1 C1 C2 113.06(14) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 N2 O3 112.6(8) 2_656 2_656 ?
N2 N2 O3 36.3(4) 2_656 . ?
O3 N2 O3 78.5(6) 2_656 . ?
N2 N2 N1 75.2(3) 2_656 . ?
O3 N2 N1 167.3(13) 2_656 . ?
O3 N2 N1 110.9(6) . . ?
C8 O2 H2 124(3) . . ?
C3 C2 C7 118.37(18) . . ?
C3 C2 C1 119.65(17) . . ?
C7 C2 C1 121.98(18) . . ?
C4 C3 C2 121.18(18) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N2 O3 N2 31.1(8) 2_656 . ?
N2 O3 O3 65.7(6) 2_656 2_656 ?
N2 O3 O3 35.8(3) . 2_656 ?
C3 C4 C5 120.59(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.78(17) . . ?
C4 C5 C8 119.82(17) . . ?
C6 C5 C8 121.40(16) . . ?
C7 C6 C5 120.10(17) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.98(18) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O2 C8 O1 122.60(18) . . ?
O2 C8 C5 118.48(16) . . ?
O1 C8 C5 118.91(16) . . ?

_refine_diff_density_max         0.113
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.032

####################################################################### 
# 
# 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_cu_20180727_k100_lk2_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc21nddj
_database_code_depnum_ccdc_archive 'CCDC 1896437'
loop_
_audit_author_name
_audit_author_address
'Kong-Qiu Hu'
;Institute of High Energy Physics
China
;
_audit_update_record             
;
2019-02-11 deposited with the CCDC.	2019-02-14 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         ?
_chemical_formula_sum            'C16 H14 N2 O8 U'
_chemical_formula_weight         600.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.8063(4)
_cell_length_b                   10.1671(4)
_cell_length_c                   10.8022(4)
_cell_angle_alpha                65.180(2)
_cell_angle_beta                 70.368(2)
_cell_angle_gamma                74.166(2)
_cell_volume                     909.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      4.66
_cell_measurement_theta_max      72.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    25.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31519
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.662
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3575
_reflns_number_gt                3346
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0312P)²+3.4233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3575
_refine_ls_number_parameters     252
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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 0.53833(2) 0.09988(2) 0.68020(2) 0.01437(7) Uani 1 1 d . U . . .
O1 O 0.3764(5) 0.0233(5) 0.7744(5) 0.0384(11) Uani 1 1 d . U . . .
H1 H 0.740(11) -0.080(10) 0.854(9) 0.05(3) Uiso 1 1 d . . . . .
N1 N 0.0042(5) 0.7873(5) 0.0776(5) 0.0240(10) Uani 1 1 d . U . . .
C1 C 0.3583(6) 0.1973(6) 0.4253(5) 0.0184(11) Uani 1 1 d . U . . .
N2 N -0.1103(6) 0.8194(6) 0.0270(6) 0.0369(13) Uani 1 1 d . U . . .
O2 O 0.7038(5) 0.1721(5) 0.5890(4) 0.0288(9) Uani 1 1 d . U . . .
H2 H 0.606(10) -0.110(10) 0.941(10) 0.05(3) Uiso 1 1 d . . . . .
C2 C 0.2500(6) 0.3352(6) 0.3861(6) 0.0182(10) Uani 1 1 d . U . . .
C3 C 0.2648(6) 0.4603(6) 0.3984(6) 0.0216(11) Uani 1 1 d . U . . .
H3 H 0.3377 0.4579 0.4368 0.026 Uiso 1 1 calc R U . . .
O3 O 0.4110(5) 0.3458(4) -0.3354(4) 0.0314(10) Uani 1 1 d . U . . .
C4 C 0.1701(6) 0.5895(6) 0.3531(6) 0.0239(12) Uani 1 1 d . U . . .
H4 H 0.1791 0.6735 0.3624 0.029 Uiso 1 1 calc R U . . .
O4 O 0.4889(5) 0.2186(4) -0.1454(4) 0.0263(9) Uani 1 1 d . U . . .
C5 C 0.0623(6) 0.5946(6) 0.2942(6) 0.0220(11) Uani 1 1 d . U . . .
O5 O 0.4533(5) 0.1942(5) 0.4808(5) 0.0290(9) Uani 1 1 d . U . . .
C6 C 0.0446(7) 0.4675(7) 0.2870(7) 0.0299(13) Uani 1 1 d . U . . .
H6 H -0.0306 0.4691 0.2519 0.036 Uiso 1 1 calc R U . . .
O6 O 0.3494(5) 0.0922(5) 0.3981(5) 0.0339(11) Uani 1 1 d . U . . .
C7 C 0.1383(7) 0.3387(7) 0.3318(7) 0.0270(13) Uani 1 1 d . U . . .
H7 H 0.1268 0.2540 0.3257 0.032 Uiso 1 1 calc R U . . .
O7 O 0.6448(6) -0.0693(5) 0.8698(5) 0.0317(11) Uani 1 1 d . U . . .
C8 C -0.0293(7) 0.7384(7) 0.2323(6) 0.0292(13) Uani 1 1 d . U . . .
H8A H -0.1321 0.7283 0.2720 0.035 Uiso 1 1 calc R U . . .
H8B H -0.0117 0.8122 0.2575 0.035 Uiso 1 1 calc R U . . .
O8 O -0.0809(6) 0.8701(7) -0.1049(6) 0.0538(15) Uani 1 1 d . U . . .
C9 C 0.1529(7) 0.8134(7) -0.0147(7) 0.0291(13) Uani 1 1 d . U . . .
H9A H 0.2115 0.8197 0.0387 0.035 Uiso 1 1 calc R U . . .
H9B H 0.1453 0.9064 -0.0924 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2293(6) 0.6922(6) -0.0731(6) 0.0230(11) Uani 1 1 d . U . . .
C12 C 0.3036(6) 0.5644(7) 0.0077(7) 0.0245(12) Uani 1 1 d . U . . .
H12 H 0.3105 0.5562 0.0945 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3595(6) 0.4615(6) -0.1701(6) 0.0201(11) Uani 1 1 d . U . . .
C13 C 0.3670(6) 0.4499(6) -0.0399(6) 0.0235(12) Uani 1 1 d . U . . .
H13 H 0.4150 0.3645 0.0155 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2920(7) 0.5917(6) -0.2547(6) 0.0257(12) Uani 1 1 d . U . . .
H14 H 0.2911 0.6027 -0.3444 0.031 Uiso 1 1 calc R U . . .
C16 C 0.4223(6) 0.3373(6) -0.2194(6) 0.0205(11) Uani 1 1 d . U . . .
C15 C 0.2260(7) 0.7052(6) -0.2042(6) 0.0269(12) Uani 1 1 d . U . . .
H15 H 0.1789 0.7912 -0.2598 0.032 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 O1 1.757(5) . ?
U1 O2 1.764(4) . ?
U1 O5 2.300(4) . ?
U1 O6 2.309(4) 2_656 ?
U1 O7 2.397(4) . ?
U1 O3 2.434(4) 1_556 ?
U1 O4 2.494(4) 1_556 ?
U1 C16 2.858(6) 1_556 ?
N1 N2 1.316(7) . ?
N1 C8 1.473(8) . ?
N1 C9 1.484(8) . ?
C1 O6 1.251(7) . ?
C1 O5 1.254(7) . ?
C1 C2 1.504(7) . ?
N2 O8 1.252(7) . ?
C2 C3 1.383(8) . ?
C2 C7 1.392(8) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9300 . ?
O3 C16 1.260(7) . ?
O3 U1 2.434(4) 1_554 ?
C4 C5 1.386(8) . ?
C4 H4 0.9300 . ?
O4 C16 1.278(7) . ?
O4 U1 2.494(4) 1_554 ?
C5 C6 1.386(9) . ?
C5 C8 1.502(7) . ?
C6 C7 1.380(8) . ?
C6 H6 0.9300 . ?
O6 U1 2.309(4) 2_656 ?
C7 H7 0.9300 . ?
O7 H1 0.88(9) . ?
O7 H2 0.73(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.377(9) . ?
C10 C12 1.392(8) . ?
C12 C13 1.378(8) . ?
C12 H12 0.9300 . ?
C11 C13 1.386(8) . ?
C11 C14 1.392(8) . ?
C11 C16 1.476(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9300 . ?
C16 U1 2.858(6) 1_554 ?
C15 H15 0.9300 . ?

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 178.2(2) . . ?
O1 U1 O5 88.2(2) . . ?
O2 U1 O5 93.24(18) . . ?
O1 U1 O6 92.9(2) . 2_656 ?
O2 U1 O6 86.29(19) . 2_656 ?
O5 U1 O6 83.18(14) . 2_656 ?
O1 U1 O7 88.0(2) . . ?
O2 U1 O7 90.3(2) . . ?
O5 U1 O7 161.15(16) . . ?
O6 U1 O7 78.59(16) 2_656 . ?
O1 U1 O3 92.2(2) . 1_556 ?
O2 U1 O3 89.11(19) . 1_556 ?
O5 U1 O3 74.16(14) . 1_556 ?
O6 U1 O3 156.58(15) 2_656 1_556 ?
O7 U1 O3 124.44(15) . 1_556 ?
O1 U1 O4 89.30(19) . 1_556 ?
O2 U1 O4 90.65(17) . 1_556 ?
O5 U1 O4 126.46(13) . 1_556 ?
O6 U1 O4 150.35(14) 2_656 1_556 ?
O7 U1 O4 71.94(15) . 1_556 ?
O3 U1 O4 52.52(12) 1_556 1_556 ?
O1 U1 C16 90.7(2) . 1_556 ?
O2 U1 C16 89.99(18) . 1_556 ?
O5 U1 C16 100.05(15) . 1_556 ?
O6 U1 C16 175.22(16) 2_656 1_556 ?
O7 U1 C16 98.45(16) . 1_556 ?
O3 U1 C16 25.99(14) 1_556 1_556 ?
O4 U1 C16 26.52(14) 1_556 1_556 ?
N2 N1 C8 114.7(5) . . ?
N2 N1 C9 122.4(5) . . ?
C8 N1 C9 122.5(5) . . ?
O6 C1 O5 123.6(5) . . ?
O6 C1 C2 117.6(5) . . ?
O5 C1 C2 118.9(5) . . ?
O8 N2 N1 113.7(6) . . ?
C3 C2 C7 119.8(5) . . ?
C3 C2 C1 120.1(5) . . ?
C7 C2 C1 120.0(5) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C16 O3 U1 96.1(3) . 1_554 ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C16 O4 U1 92.8(3) . 1_554 ?
C4 C5 C6 119.4(5) . . ?
C4 C5 C8 120.0(5) . . ?
C6 C5 C8 120.5(5) . . ?
C1 O5 U1 147.1(4) . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C1 O6 U1 149.9(4) . 2_656 ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
U1 O7 H1 117(6) . . ?
U1 O7 H2 127(7) . . ?
H1 O7 H2 116(9) . . ?
N1 C8 C5 111.8(5) . . ?
N1 C8 H8A 109.2 . . ?
C5 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C5 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 111.9(5) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C15 C10 C12 118.9(5) . . ?
C15 C10 C9 121.5(5) . . ?
C12 C10 C9 119.6(5) . . ?
C13 C12 C10 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C10 C12 H12 119.7 . . ?
C13 C11 C14 119.5(5) . . ?
C13 C11 C16 120.6(5) . . ?
C14 C11 C16 119.9(5) . . ?
C12 C13 C11 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C11 C13 H13 119.8 . . ?
C15 C14 C11 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C11 C14 H14 120.3 . . ?
O3 C16 O4 118.5(5) . . ?
O3 C16 C11 120.7(5) . . ?
O4 C16 C11 120.8(5) . . ?
O3 C16 U1 57.9(3) . 1_554 ?
O4 C16 U1 60.7(3) . 1_554 ?
C11 C16 U1 178.4(4) . 1_554 ?
C10 C15 C14 121.1(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?

_refine_diff_density_max         1.842
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.164

