# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Uphen1-before-irradiation
_database_code_depnum_ccdc_archive 'CCDC 2122328'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Uranyl phen'
_chemical_melting_point          N/a
_chemical_formula_moiety         'C28 N4 O10 U2'
_chemical_formula_sum            'C28 N4 O10 U2'
_chemical_formula_weight         1028.38

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.4351(3)
_cell_length_b                   9.1130(3)
_cell_length_c                   17.3744(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.3290(10)
_cell_angle_gamma                90
_cell_volume                     1440.74(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3313
_cell_measurement_theta_min      6.327
_cell_measurement_theta_max      54.871

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    11.289
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20460
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3313
_reflns_number_gt                2893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0358P)²+1.8157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3313
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.93250(2) 0.34274(2) 0.05489(2) 0.02780(7) Uani 1 1 d . . . . .
N1 N 0.8192(4) 0.1346(4) 0.1267(2) 0.0368(9) Uani 1 1 d . . . . .
N2 N 0.6458(4) 0.2961(4) 0.0046(2) 0.0339(8) Uani 1 1 d . . . . .
O1 O 0.9654(4) 0.2067(4) -0.0113(2) 0.0459(8) Uani 1 1 d . . . . .
O2 O 0.8904(3) 0.4663(4) 0.12402(18) 0.0375(7) Uani 1 1 d . . . . .
O3 O 1.1277(3) 0.2592(4) 0.1583(2) 0.0482(9) Uani 1 1 d . . . . .
O4 O 1.1331(3) 0.4849(3) 0.04382(18) 0.0345(7) Uani 1 1 d . . . . .
O5 O 1.3232(5) 0.4000(5) 0.1784(3) 0.0722(14) Uani 1 1 d . . . . .
C1 C 1.3157(7) 0.2287(8) 0.2794(3) 0.0604(16) Uani 1 1 d . . . . .
C2 C 1.2527(5) 0.3034(6) 0.2001(3) 0.0394(11) Uani 1 1 d . . . . .
C3 C 0.9033(5) 0.0496(5) 0.1833(3) 0.0428(11) Uani 1 1 d . . . . .
C4 C 0.8455(6) -0.0528(6) 0.2270(3) 0.0481(12) Uani 1 1 d . . . . .
C5 C 0.6958(6) -0.0661(6) 0.2132(3) 0.0427(11) Uani 1 1 d . . . . .
C6 C 0.6033(5) 0.0198(5) 0.1524(3) 0.0383(10) Uani 1 1 d . . . . .
C7 C 0.6706(5) 0.1195(5) 0.1104(3) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.4461(6) 0.0062(6) 0.1322(3) 0.0473(12) Uani 1 1 d . . . . .
C9 C 0.3594(5) 0.0849(6) 0.0703(3) 0.0442(12) Uani 1 1 d . . . . .
C10 C 0.4247(5) 0.1867(5) 0.0262(3) 0.0353(10) Uani 1 1 d . . . . .
C11 C 0.3391(5) 0.2670(5) -0.0380(3) 0.0391(11) Uani 1 1 d . . . . .
C12 C 0.4073(5) 0.3573(5) -0.0802(3) 0.0400(11) Uani 1 1 d . . . . .
C13 C 0.5608(5) 0.3692(6) -0.0577(3) 0.0398(12) Uani 1 1 d . . . . .
C14 C 0.5790(4) 0.2037(5) 0.0462(3) 0.0300(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 O2 1.766(3) . ?
U1 O1 1.773(4) . ?
U1 O4 2.287(3) 3_765 ?
U1 O3 2.334(3) . ?
U1 O4 2.343(3) . ?
U1 N1 2.646(4) . ?
U1 N2 2.648(3) . ?
U1 U1 3.8419(3) 3_765 ?
N1 C3 1.336(6) . ?
N1 C7 1.362(6) . ?
N2 C13 1.342(6) . ?
N2 C14 1.367(6) . ?
O3 C2 1.276(6) . ?
O4 U1 2.287(3) 3_765 ?
O5 C2 1.222(7) . ?
C1 C2 1.510(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.374(7) . ?
C5 C6 1.415(7) . ?
C6 C7 1.416(6) . ?
C6 C8 1.436(7) . ?
C7 C14 1.440(6) . ?
C8 C9 1.370(8) . ?
C9 C10 1.441(7) . ?
C10 C11 1.398(7) . ?
C10 C14 1.412(6) . ?
C11 C12 1.371(7) . ?
C12 C13 1.401(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 174.83(16) . . ?
O2 U1 O4 90.41(13) . 3_765 ?
O1 U1 O4 93.04(15) . 3_765 ?
O2 U1 O3 87.60(14) . . ?
O1 U1 O3 91.90(15) . . ?
O4 U1 O3 143.40(11) 3_765 . ?
O2 U1 O4 92.01(13) . . ?
O1 U1 O4 92.84(15) . . ?
O4 U1 O4 67.85(11) 3_765 . ?
O3 U1 O4 75.70(11) . . ?
O2 U1 N1 86.84(14) . . ?
O1 U1 N1 88.07(15) . . ?
O4 U1 N1 141.53(11) 3_765 . ?
O3 U1 N1 74.85(12) . . ?
O4 U1 N1 150.55(11) . . ?
O2 U1 N2 86.17(13) . . ?
O1 U1 N2 90.71(14) . . ?
O4 U1 N2 79.20(11) 3_765 . ?
O3 U1 N2 136.98(12) . . ?
O4 U1 N2 146.99(11) . . ?
N1 U1 N2 62.33(12) . . ?
O2 U1 U1 91.47(11) . 3_765 ?
O1 U1 U1 93.55(12) . 3_765 ?
O4 U1 U1 34.38(7) 3_765 3_765 ?
O3 U1 U1 109.11(8) . 3_765 ?
O4 U1 U1 33.46(7) . 3_765 ?
N1 U1 U1 175.64(9) . 3_765 ?
N2 U1 U1 113.57(8) . 3_765 ?
C3 N1 C7 118.3(4) . . ?
C3 N1 U1 121.8(3) . . ?
C7 N1 U1 119.8(3) . . ?
C13 N2 C14 118.2(4) . . ?
C13 N2 U1 121.8(3) . . ?
C14 N2 U1 119.9(3) . . ?
C2 O3 U1 139.3(3) . . ?
U1 O4 U1 112.15(11) 3_765 . ?
O5 C2 O3 123.2(4) . . ?
O5 C2 C1 119.5(5) . . ?
O3 C2 C1 117.3(5) . . ?
N1 C3 C4 123.0(5) . . ?
C5 C4 C3 119.6(5) . . ?
C4 C5 C6 119.0(4) . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 C8 121.9(4) . . ?
C7 C6 C8 120.3(5) . . ?
N1 C7 C6 122.3(4) . . ?
N1 C7 C14 118.8(4) . . ?
C6 C7 C14 118.8(4) . . ?
C9 C8 C6 120.7(5) . . ?
C8 C9 C10 120.3(4) . . ?
C11 C10 C14 118.6(5) . . ?
C11 C10 C9 121.5(4) . . ?
C14 C10 C9 119.8(5) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 C13 119.7(5) . . ?
N2 C13 C12 122.6(5) . . ?
N2 C14 C10 121.8(4) . . ?
N2 C14 C7 118.2(4) . . ?
C10 C14 C7 120.0(4) . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.129

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_Uphen2
_database_code_depnum_ccdc_archive 'CCDC 2122329'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Uphen2              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         Ow1 Check 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         Ow2 Check 
RESPONSE: Hydrogen atoms can not be added to the
isolated oxygen atoms due to the lack of hydrogen 
bonding interactions.
;


_audit_creation_date             2021-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelxl_version_number           2014-3
_chemical_name_common            'Uranyl phen'
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C37 N6 O11 U3), 3(O)'
_chemical_formula_sum            'C74 N12 O25 U6'
_chemical_formula_weight         2886.05
_chemical_melting_point          N/a
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.781(4)
_cell_length_b                   12.086(5)
_cell_length_c                   18.056(7)
_cell_angle_alpha                93.371(13)
_cell_angle_beta                 95.937(12)
_cell_angle_gamma                104.737(12)
_cell_volume                     2463.5(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.653
_cell_measurement_theta_min      4.939
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.892
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9611
_reflns_number_total             11336
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         3.913
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+17.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.28426(2) 0.55006(2) 0.78729(2) 0.02337(7) Uani 1 1 d . . . . .
U2 U 0.27005(2) 0.68345(2) 0.60818(2) 0.02426(7) Uani 1 1 d . . . . .
U3 U -0.02734(2) 0.49480(2) 0.70129(2) 0.02360(7) Uani 1 1 d . . . . .
O1 O 0.1589(4) 0.5955(4) 0.6936(3) 0.0268(10) Uani 1 1 d . . . . .
O2 O 0.0919(4) 0.4677(5) 0.8080(3) 0.0287(11) Uani 1 1 d . . . . .
O3 O 0.2866(5) 0.5499(5) 0.5683(3) 0.0355(12) Uani 1 1 d . . . . .
O4 O 0.3967(4) 0.6777(5) 0.7150(3) 0.0300(11) Uani 1 1 d . . . . .
O5 O 0.2852(5) 0.4266(5) 0.7286(3) 0.0314(11) Uani 1 1 d . . . . .
O6 O -0.0634(5) 0.6047(5) 0.7576(3) 0.0385(13) Uani 1 1 d . . . . .
O7 O -0.0034(5) 0.3781(5) 0.6456(3) 0.0360(12) Uani 1 1 d . . . . .
O8 O 0.2888(5) 0.6671(5) 0.8527(3) 0.0356(12) Uani 1 1 d . . . . .
O9 O 0.2607(5) 0.8204(5) 0.6445(3) 0.0372(13) Uani 1 1 d . . . . .
O10 O 0.0833(5) 0.6463(6) 0.5367(3) 0.0494(17) Uani 1 1 d . . . . .
O11 O -0.0705(5) 0.5905(6) 0.5957(3) 0.0518(17) Uani 1 1 d . . . . .
N1 N 0.4886(5) 0.7603(5) 0.5732(3) 0.0303(13) Uani 1 1 d . . . . .
N2 N 0.5026(5) 0.5542(6) 0.8405(3) 0.0297(13) Uani 1 1 d . . . . .
N3 N 0.3128(6) 0.4154(6) 0.8938(3) 0.0319(14) Uani 1 1 d . . . . .
N4 N -0.1548(5) 0.3274(5) 0.7686(4) 0.0310(14) Uani 1 1 d . . . . .
N5 N 0.2999(6) 0.7934(5) 0.4842(3) 0.0293(13) Uani 1 1 d . . . . .
N6 N -0.2622(5) 0.4317(5) 0.6633(3) 0.0284(13) Uani 1 1 d . . . . .
C1 C 0.5961(7) 0.6239(7) 0.8162(4) 0.0338(17) Uani 1 1 d . . . . .
C2 C 0.4236(7) 0.4027(6) 0.9156(4) 0.0304(16) Uani 1 1 d . . . . .
C3 C -0.5103(7) 0.3900(8) 0.6422(4) 0.0375(18) Uani 1 1 d . . . . .
C4 C 0.2211(8) 0.3470(7) 0.9213(5) 0.0401(19) Uani 1 1 d . . . . .
C5 C 0.5799(7) 0.7400(8) 0.6140(5) 0.0399(19) Uani 1 1 d . . . . .
C6 C -0.3323(6) 0.3611(6) 0.7072(4) 0.0280(15) Uani 1 1 d . . . . .
C7 C 0.5218(7) 0.4750(6) 0.8884(4) 0.0298(16) Uani 1 1 d . . . . .
C8 C -0.4559(6) 0.3390(6) 0.6981(4) 0.0294(16) Uani 1 1 d . . . . .
C9 C -0.2750(7) 0.3047(6) 0.7620(4) 0.0276(15) Uani 1 1 d . . . . .
C10 C 0.7126(7) 0.6175(8) 0.8349(5) 0.0393(19) Uani 1 1 d . . . . .
C11 C -0.4417(7) 0.4598(8) 0.5982(4) 0.0379(18) Uani 1 1 d . . . . .
C12 C 0.6978(8) 0.7740(9) 0.5974(6) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.4112(7) 0.8384(6) 0.4657(4) 0.0276(15) Uani 1 1 d . . . . .
C14 C 0.2081(8) 0.8159(7) 0.4427(4) 0.0363(18) Uani 1 1 d . . . . .
C15 C 0.5101(7) 0.8181(6) 0.5114(4) 0.0298(16) Uani 1 1 d . . . . .
C16 C 0.2316(9) 0.2619(8) 0.9687(5) 0.046(2) Uani 1 1 d . . . . .
C17 C -0.1033(8) 0.2661(7) 0.8128(5) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.4398(8) 0.3193(7) 0.9652(4) 0.0375(18) Uani 1 1 d . . . . .
C19 C -0.3176(7) 0.4785(7) 0.6099(4) 0.0359(18) Uani 1 1 d . . . . .
C20 C 0.3410(9) 0.2482(7) 0.9914(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.6366(7) 0.4648(7) 0.9101(4) 0.0344(17) Uani 1 1 d . . . . .
C22 C -0.5229(7) 0.2620(7) 0.7446(5) 0.0392(19) Uani 1 1 d . . . . .
C23 C 0.7195(7) 0.8349(8) 0.5353(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.7325(7) 0.5381(9) 0.8825(5) 0.047(2) Uani 1 1 d . . . . .
C25 C -0.0231(7) 0.6236(8) 0.5385(5) 0.0397(19) Uani 1 1 d . . . . .
C26 C 0.6249(7) 0.8591(6) 0.4915(4) 0.0346(18) Uani 1 1 d . . . . .
C27 C 0.5510(8) 0.9493(7) 0.3878(5) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.4306(7) 0.9047(6) 0.4043(4) 0.0312(17) Uani 1 1 d . . . . .
C29 C -0.3435(7) 0.2248(6) 0.8031(4) 0.0336(17) Uani 1 1 d . . . . .
C30 C -0.4712(8) 0.2063(7) 0.7943(5) 0.0398(19) Uani 1 1 d . . . . .
C31 C 0.5610(9) 0.3116(7) 0.9872(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.3318(8) 0.9281(6) 0.3624(4) 0.0367(18) Uani 1 1 d . . . . .
C33 C -0.2853(9) 0.1642(8) 0.8510(5) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.6435(8) 0.9263(7) 0.4288(5) 0.043(2) Uani 1 1 d . . . . .
C35 C -0.1638(9) 0.1832(8) 0.8544(5) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.6530(9) 0.3805(8) 0.9616(5) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.2211(8) 0.8837(7) 0.3811(5) 0.0411(19) Uani 1 1 d . . . . .
OW1 O 0.5239(8) 0.8881(7) 0.7893(6) 0.084(3) Uani 1 1 d . . . . .
OW2 O 1.0000 0.5000 1.0000 0.102(4) Uiso 1 2 d S . P . .


_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 U2 3.7047(12) . ?
U1 U3 3.7129(13) . ?
U1 O1 2.313(5) . ?
U1 O2 2.310(5) . ?
U1 O4 2.323(5) . ?
U1 O5 1.782(5) . ?
U1 O8 1.775(5) . ?
U1 N2 2.638(6) . ?
U1 N3 2.641(6) . ?
U2 O1 2.264(5) . ?
U2 O3 1.792(5) . ?
U2 O4 2.328(5) . ?
U2 O9 1.778(6) . ?
U2 O10 2.356(6) . ?
U2 N1 2.660(6) . ?
U2 N5 2.679(6) . ?
U3 O1 2.245(5) . ?
U3 O2 2.354(5) . ?
U3 O6 1.787(5) . ?
U3 O7 1.782(5) . ?
U3 O11 2.365(6) . ?
U3 N4 2.635(6) . ?
U3 N6 2.680(6) . ?
O10 C25 1.218(9) . ?
O11 C25 1.261(10) . ?
N1 C5 1.323(11) . ?
N1 C15 1.363(10) . ?
N2 C1 1.338(10) . ?
N2 C7 1.371(10) . ?
N3 C2 1.373(10) . ?
N3 C4 1.343(11) . ?
N4 C9 1.364(10) . ?
N4 C17 1.324(10) . ?
N5 C13 1.369(9) . ?
N5 C14 1.346(10) . ?
N6 C6 1.376(9) . ?
N6 C19 1.340(10) . ?
C1 C10 1.402(11) . ?
C2 C7 1.413(11) . ?
C2 C18 1.422(10) . ?
C3 C8 1.397(12) . ?
C3 C11 1.364(12) . ?
C4 C16 1.396(12) . ?
C5 C12 1.414(11) . ?
C6 C8 1.401(10) . ?
C6 C9 1.441(11) . ?
C7 C21 1.408(11) . ?
C8 C22 1.432(11) . ?
C9 C29 1.395(10) . ?
C10 C24 1.374(13) . ?
C11 C19 1.412(11) . ?
C12 C23 1.386(13) . ?
C13 C15 1.439(11) . ?
C13 C28 1.409(10) . ?
C14 C37 1.419(11) . ?
C15 C26 1.409(10) . ?
C16 C20 1.365(14) . ?
C17 C35 1.383(12) . ?
C18 C20 1.403(13) . ?
C18 C31 1.469(12) . ?
C21 C24 1.403(13) . ?
C21 C36 1.454(12) . ?
C22 C30 1.340(13) . ?
C23 C26 1.402(12) . ?
C26 C34 1.434(12) . ?
C27 C28 1.451(12) . ?
C27 C34 1.352(14) . ?
C28 C32 1.421(12) . ?
C29 C30 1.454(12) . ?
C29 C33 1.401(13) . ?
C31 C36 1.331(14) . ?
C32 C37 1.362(12) . ?
C33 C35 1.384(14) . ?

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
U2 U1 U3 69.565(16) . . ?
O1 U1 U2 35.52(11) . . ?
O1 U1 U3 34.84(11) . . ?
O1 U1 O4 71.30(17) . . ?
O1 U1 N2 147.87(18) . . ?
O1 U1 N3 147.88(19) . . ?
O2 U1 U2 107.14(12) . . ?
O2 U1 U3 37.65(12) . . ?
O2 U1 O1 71.89(17) . . ?
O2 U1 O4 142.68(18) . . ?
O2 U1 N2 139.85(19) . . ?
O2 U1 N3 77.61(19) . . ?
O4 U1 U2 37.26(12) . . ?
O4 U1 U3 106.11(12) . . ?
O4 U1 N2 77.42(19) . . ?
O4 U1 N3 139.71(19) . . ?
O5 U1 U2 83.42(17) . . ?
O5 U1 U3 84.53(17) . . ?
O5 U1 O1 88.3(2) . . ?
O5 U1 O2 91.0(2) . . ?
O5 U1 O4 93.8(2) . . ?
O5 U1 N2 86.6(2) . . ?
O5 U1 N3 82.3(2) . . ?
O8 U1 U2 101.55(18) . . ?
O8 U1 U3 98.83(19) . . ?
O8 U1 O1 96.8(2) . . ?
O8 U1 O2 89.2(2) . . ?
O8 U1 O4 89.2(2) . . ?
O8 U1 O5 174.7(2) . . ?
O8 U1 N2 89.8(2) . . ?
O8 U1 N3 92.6(2) . . ?
N2 U1 U2 112.35(14) . . ?
N2 U1 U3 170.62(14) . . ?
N2 U1 N3 62.3(2) . . ?
N3 U1 U2 165.07(14) . . ?
N3 U1 U3 113.34(14) . . ?
O1 U2 U1 36.41(12) . . ?
O1 U2 O4 72.06(17) . . ?
O1 U2 O10 81.83(18) . . ?
O1 U2 N1 145.20(19) . . ?
O1 U2 N5 153.09(18) . . ?
O3 U2 U1 84.48(18) . . ?
O3 U2 O1 92.3(2) . . ?
O3 U2 O4 91.6(2) . . ?
O3 U2 O10 89.1(3) . . ?
O3 U2 N1 82.2(2) . . ?
O3 U2 N5 95.6(2) . . ?
O4 U2 U1 37.16(12) . . ?
O4 U2 O10 153.89(18) . . ?
O4 U2 N1 73.78(18) . . ?
O4 U2 N5 133.15(18) . . ?
O9 U2 U1 97.94(18) . . ?
O9 U2 O1 91.2(2) . . ?
O9 U2 O3 176.4(2) . . ?
O9 U2 O4 88.7(2) . . ?
O9 U2 O10 92.1(3) . . ?
O9 U2 N1 94.5(2) . . ?
O9 U2 N5 81.6(2) . . ?
O10 U2 U1 117.14(13) . . ?
O10 U2 N1 132.06(19) . . ?
O10 U2 N5 72.64(19) . . ?
N1 U2 U1 108.80(14) . . ?
N1 U2 N5 61.60(19) . . ?
N5 U2 U1 170.20(14) . . ?
O1 U3 U1 36.06(12) . . ?
O1 U3 O2 72.30(17) . . ?
O1 U3 O11 83.09(19) . . ?
O1 U3 N4 143.12(18) . . ?
O1 U3 N6 155.25(18) . . ?
O2 U3 U1 36.84(11) . . ?
O2 U3 O11 154.2(2) . . ?
O2 U3 N4 72.48(18) . . ?
O2 U3 N6 131.66(17) . . ?
O6 U3 U1 96.41(19) . . ?
O6 U3 O1 95.2(2) . . ?
O6 U3 O2 87.0(2) . . ?
O6 U3 O11 87.8(3) . . ?
O6 U3 N4 93.5(2) . . ?
O6 U3 N6 81.9(2) . . ?
O7 U3 U1 87.33(18) . . ?
O7 U3 O1 89.5(2) . . ?
O7 U3 O2 94.4(2) . . ?
O7 U3 O6 175.3(2) . . ?
O7 U3 O11 92.9(3) . . ?
O7 U3 N4 82.6(2) . . ?
O7 U3 N6 93.9(2) . . ?
O11 U3 U1 119.14(15) . . ?
O11 U3 N4 133.1(2) . . ?
O11 U3 N6 72.28(19) . . ?
N4 U3 U1 107.33(14) . . ?
N4 U3 N6 61.57(19) . . ?
N6 U3 U1 168.47(13) . . ?
U2 O1 U1 108.07(19) . . ?
U3 O1 U1 109.10(19) . . ?
U3 O1 U2 139.6(2) . . ?
U1 O2 U3 105.51(18) . . ?
U1 O4 U2 105.59(19) . . ?
C25 O10 U2 145.4(6) . . ?
C25 O11 U3 137.6(6) . . ?
C5 N1 U2 120.9(5) . . ?
C5 N1 C15 117.6(7) . . ?
C15 N1 U2 121.4(5) . . ?
C1 N2 U1 121.6(5) . . ?
C1 N2 C7 118.5(6) . . ?
C7 N2 U1 119.6(5) . . ?
C2 N3 U1 119.4(5) . . ?
C4 N3 U1 122.4(5) . . ?
C4 N3 C2 117.7(7) . . ?
C9 N4 U3 121.3(5) . . ?
C17 N4 U3 120.8(5) . . ?
C17 N4 C9 117.8(7) . . ?
C13 N5 U2 120.3(5) . . ?
C14 N5 U2 121.2(5) . . ?
C14 N5 C13 118.1(6) . . ?
C6 N6 U3 119.2(5) . . ?
C19 N6 U3 123.2(5) . . ?
C19 N6 C6 116.9(6) . . ?
N2 C1 C10 123.3(8) . . ?
N3 C2 C7 118.7(7) . . ?
N3 C2 C18 120.8(8) . . ?
C7 C2 C18 120.5(7) . . ?
C11 C3 C8 119.0(7) . . ?
N3 C4 C16 123.9(8) . . ?
N1 C5 C12 124.3(8) . . ?
N6 C6 C8 122.6(7) . . ?
N6 C6 C9 117.7(6) . . ?
C8 C6 C9 119.7(7) . . ?
N2 C7 C2 118.8(7) . . ?
N2 C7 C21 121.1(7) . . ?
C21 C7 C2 120.1(7) . . ?
C3 C8 C6 118.9(7) . . ?
C3 C8 C22 121.9(7) . . ?
C6 C8 C22 119.2(7) . . ?
N4 C9 C6 117.9(6) . . ?
N4 C9 C29 122.4(7) . . ?
C29 C9 C6 119.6(7) . . ?
C24 C10 C1 118.5(8) . . ?
C3 C11 C19 119.5(8) . . ?
C23 C12 C5 117.9(9) . . ?
N5 C13 C15 118.4(6) . . ?
N5 C13 C28 121.8(7) . . ?
C28 C13 C15 119.8(7) . . ?
N5 C14 C37 123.2(8) . . ?
N1 C15 C13 118.2(6) . . ?
N1 C15 C26 122.5(7) . . ?
C26 C15 C13 119.3(7) . . ?
C20 C16 C4 119.4(8) . . ?
N4 C17 C35 123.9(9) . . ?
C2 C18 C31 118.0(8) . . ?
C20 C18 C2 119.5(8) . . ?
C20 C18 C31 122.5(7) . . ?
N6 C19 C11 123.2(7) . . ?
C16 C20 C18 118.7(8) . . ?
C7 C21 C36 119.3(8) . . ?
C24 C21 C7 118.9(8) . . ?
C24 C21 C36 121.8(8) . . ?
C30 C22 C8 121.8(8) . . ?
C12 C23 C26 119.3(7) . . ?
C10 C24 C21 119.6(8) . . ?
O10 C25 O11 122.8(8) . . ?
C15 C26 C34 120.2(8) . . ?
C23 C26 C15 118.4(7) . . ?
C23 C26 C34 121.4(7) . . ?
C34 C27 C28 121.4(7) . . ?
C13 C28 C27 118.8(8) . . ?
C13 C28 C32 118.5(7) . . ?
C32 C28 C27 122.6(7) . . ?
C9 C29 C30 119.5(8) . . ?
C9 C29 C33 117.9(8) . . ?
C33 C29 C30 122.5(7) . . ?
C22 C30 C29 120.0(7) . . ?
C36 C31 C18 121.2(8) . . ?
C37 C32 C28 119.6(7) . . ?
C35 C33 C29 119.3(8) . . ?
C27 C34 C26 120.3(7) . . ?
C17 C35 C33 118.5(9) . . ?
C31 C36 C21 121.0(8) . . ?
C32 C37 C14 118.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N2 C1 C10 -170.7(6) . . . . ?
U1 N2 C7 C2 -8.2(8) . . . . ?
U1 N2 C7 C21 171.5(5) . . . . ?
U1 N3 C2 C7 9.2(9) . . . . ?
U1 N3 C2 C18 -171.3(5) . . . . ?
U1 N3 C4 C16 169.4(7) . . . . ?
U2 O10 C25 O11 -13.7(18) . . . . ?
U2 N1 C5 C12 177.4(7) . . . . ?
U2 N1 C15 C13 0.9(9) . . . . ?
U2 N1 C15 C26 -179.6(5) . . . . ?
U2 N5 C13 C15 4.3(8) . . . . ?
U2 N5 C13 C28 -174.7(5) . . . . ?
U2 N5 C14 C37 173.5(6) . . . . ?
U3 O11 C25 O10 -26.2(16) . . . . ?
U3 N4 C9 C6 10.5(8) . . . . ?
U3 N4 C9 C29 -173.1(5) . . . . ?
U3 N4 C17 C35 174.8(8) . . . . ?
U3 N6 C6 C8 169.7(5) . . . . ?
U3 N6 C6 C9 -13.1(8) . . . . ?
U3 N6 C19 C11 -169.1(6) . . . . ?
N1 C5 C12 C23 1.6(14) . . . . ?
N1 C15 C26 C23 2.8(11) . . . . ?
N1 C15 C26 C34 -175.7(7) . . . . ?
N2 C1 C10 C24 -2.1(13) . . . . ?
N2 C7 C21 C24 0.6(11) . . . . ?
N2 C7 C21 C36 179.3(7) . . . . ?
N3 C2 C7 N2 -0.7(10) . . . . ?
N3 C2 C7 C21 179.6(7) . . . . ?
N3 C2 C18 C20 0.7(11) . . . . ?
N3 C2 C18 C31 -179.1(7) . . . . ?
N3 C4 C16 C20 2.4(14) . . . . ?
N4 C9 C29 C30 178.9(7) . . . . ?
N4 C9 C29 C33 -2.0(11) . . . . ?
N4 C17 C35 C33 -1.2(15) . . . . ?
N5 C13 C15 N1 -3.4(10) . . . . ?
N5 C13 C15 C26 177.1(6) . . . . ?
N5 C13 C28 C27 -179.8(6) . . . . ?
N5 C13 C28 C32 2.1(10) . . . . ?
N5 C14 C37 C32 0.2(12) . . . . ?
N6 C6 C8 C3 0.4(11) . . . . ?
N6 C6 C8 C22 178.3(7) . . . . ?
N6 C6 C9 N4 2.0(10) . . . . ?
N6 C6 C9 C29 -174.5(6) . . . . ?
C1 N2 C7 C2 178.6(7) . . . . ?
C1 N2 C7 C21 -1.6(10) . . . . ?
C1 C10 C24 C21 1.0(12) . . . . ?
C2 N3 C4 C16 -2.1(12) . . . . ?
C2 C7 C21 C24 -179.6(7) . . . . ?
C2 C7 C21 C36 -1.0(11) . . . . ?
C2 C18 C20 C16 -0.4(13) . . . . ?
C2 C18 C31 C36 0.0(12) . . . . ?
C3 C8 C22 C30 174.8(8) . . . . ?
C3 C11 C19 N6 -0.8(13) . . . . ?
C4 N3 C2 C7 -179.0(7) . . . . ?
C4 N3 C2 C18 0.6(11) . . . . ?
C4 C16 C20 C18 -1.1(14) . . . . ?
C5 N1 C15 C13 178.6(7) . . . . ?
C5 N1 C15 C26 -2.0(11) . . . . ?
C5 C12 C23 C26 -0.7(13) . . . . ?
C6 N6 C19 C11 1.0(11) . . . . ?
C6 C8 C22 C30 -3.1(11) . . . . ?
C6 C9 C29 C30 -4.8(10) . . . . ?
C6 C9 C29 C33 174.4(7) . . . . ?
C7 N2 C1 C10 2.4(12) . . . . ?
C7 C2 C18 C20 -179.8(7) . . . . ?
C7 C2 C18 C31 0.4(11) . . . . ?
C7 C21 C24 C10 -0.3(12) . . . . ?
C7 C21 C36 C31 1.4(12) . . . . ?
C8 C3 C11 C19 0.3(12) . . . . ?
C8 C6 C9 N4 179.3(6) . . . . ?
C8 C6 C9 C29 2.8(10) . . . . ?
C8 C22 C30 C29 1.1(12) . . . . ?
C9 N4 C17 C35 -2.2(13) . . . . ?
C9 C6 C8 C3 -176.8(7) . . . . ?
C9 C6 C8 C22 1.1(10) . . . . ?
C9 C29 C30 C22 2.9(11) . . . . ?
C9 C29 C33 C35 -1.6(12) . . . . ?
C11 C3 C8 C6 -0.1(11) . . . . ?
C11 C3 C8 C22 -178.0(7) . . . . ?
C12 C23 C26 C15 -1.4(12) . . . . ?
C12 C23 C26 C34 177.1(8) . . . . ?
C13 N5 C14 C37 0.0(11) . . . . ?
C13 C15 C26 C23 -177.8(7) . . . . ?
C13 C15 C26 C34 3.7(11) . . . . ?
C13 C28 C32 C37 -1.8(11) . . . . ?
C14 N5 C13 C15 177.8(7) . . . . ?
C14 N5 C13 C28 -1.2(10) . . . . ?
C15 N1 C5 C12 -0.2(13) . . . . ?
C15 C13 C28 C27 1.2(10) . . . . ?
C15 C13 C28 C32 -176.9(6) . . . . ?
C15 C26 C34 C27 -1.0(12) . . . . ?
C17 N4 C9 C6 -172.6(7) . . . . ?
C17 N4 C9 C29 3.8(11) . . . . ?
C18 C2 C7 N2 179.8(7) . . . . ?
C18 C2 C7 C21 0.1(11) . . . . ?
C18 C31 C36 C21 -0.9(13) . . . . ?
C19 N6 C6 C8 -0.8(10) . . . . ?
C19 N6 C6 C9 176.5(7) . . . . ?
C20 C18 C31 C36 -179.7(8) . . . . ?
C23 C26 C34 C27 -179.4(8) . . . . ?
C24 C21 C36 C31 -180.0(8) . . . . ?
C27 C28 C32 C37 -179.9(7) . . . . ?
C28 C13 C15 N1 175.6(6) . . . . ?
C28 C13 C15 C26 -3.8(10) . . . . ?
C28 C27 C34 C26 -1.7(12) . . . . ?
C28 C32 C37 C14 0.7(12) . . . . ?
C29 C33 C35 C17 3.1(14) . . . . ?
C30 C29 C33 C35 177.6(8) . . . . ?
C31 C18 C20 C16 179.3(8) . . . . ?
C33 C29 C30 C22 -176.2(8) . . . . ?
C34 C27 C28 C13 1.6(11) . . . . ?
C34 C27 C28 C32 179.6(7) . . . . ?
C36 C21 C24 C10 -178.9(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.070 0.000 -0.646 764.3 377.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
