# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ER(AAZTA)
_database_code_depnum_ccdc_archive 'CCDC 1960608'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_publcif_datablock.id            {2066adec-9a70-4464-a5d2-a44eef707632}

_chemical_name_systematic        ?
_chemical_name_common            ErAAZTAgua
_chemical_formula_moiety         'C14 H21 Er N3 O9, C H6 N3, 2(H2 O)'
_chemical_formula_sum            'C15 H31 Er N6 O11'
_chemical_formula_iupac          ?
_chemical_formula_weight         638.72

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.6276(6)
_cell_length_b                   8.3137(3)
_cell_length_c                   18.8019(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.632(2)
_cell_angle_gamma                90
_cell_volume                     2237.95(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    476
_cell_measurement_theta_min      2.3462
_cell_measurement_theta_max      57.7967
_cell_measurement_temperature    118.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.041
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1276

_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      118.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            90321
_diffrn_reflns_av_R_equivalents  0.2064
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             5546
_reflns_number_gt                3427
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1790
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         5546
_refine_ls_number_parameters     318
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+47.5278P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.507
_refine_diff_density_min         -1.959
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0023(3)

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.2178(8) 0.1386(17) 0.3968(7) 0.045(3) Uani d . . . 1 . .
H H2A 0.239127 0.231001 0.374925 0.054 Uiso calc U . R 1 . .
H H2B 0.205731 0.047222 0.360263 0.054 Uiso calc U . R 1 . .
C C3 0.1297(8) 0.1824(16) 0.4051(7) 0.044(3) Uani d . . . 1 . .
H H3A 0.098456 0.27057 0.368452 0.052 Uiso calc U . R 1 . .
H H3B 0.087179 0.088434 0.390799 0.052 Uiso calc U . R 1 . .
C C5 0.1337(8) 0.0959(15) 0.5308(7) 0.039(3) Uani d . . . 1 . .
H H5A 0.081225 0.027863 0.49688 0.047 Uiso calc U . R 1 . .
H H5B 0.11773 0.137418 0.573345 0.047 Uiso calc U . R 1 . .
C C6 0.2217(9) -0.0058(14) 0.5651(7) 0.040(3) Uani d . . . 1 . .
C C7 0.2583(8) -0.0508(14) 0.5018(6) 0.035(3) Uani d . . . 1 . .
H H7A 0.309877 -0.129433 0.523555 0.042 Uiso calc U . R 1 . .
H H7B 0.207393 -0.102579 0.457465 0.042 Uiso calc U . R 1 . .
C C8 0.1976(10) -0.1634(15) 0.5947(8) 0.050(3) Uani d . . . 1 . .
H H8A 0.169932 -0.139849 0.63206 0.074 Uiso calc U . R 1 . .
H H8B 0.254535 -0.227177 0.620207 0.074 Uiso calc U . R 1 . .
H H8C 0.152853 -0.224321 0.551001 0.074 Uiso calc U . R 1 . .
C C11 0.3795(8) 0.0659(13) 0.4637(7) 0.037(3) Uani d . . . 1 . .
H H11C 0.367243 -0.005251 0.418461 0.045 Uiso calc U . R 1 . .
H H11D 0.424706 0.010931 0.510346 0.045 Uiso calc U . R 1 . .
C C12 0.4214(9) 0.2226(13) 0.4517(7) 0.038(3) Uani d . . . 1 . .
C C31 0.3842(9) 0.0078(14) 0.6658(7) 0.044(3) Uani d . . . 1 . .
H H31C 0.389462 -0.078431 0.631444 0.052 Uiso calc U . R 1 . .
H H31D 0.386219 -0.042853 0.714064 0.052 Uiso calc U . R 1 . .
C C32 0.4652(9) 0.1220(15) 0.6851(7) 0.041(3) Uani d . . . 1 . .
C C33 0.2649(10) 0.1505(15) 0.6889(7) 0.046(3) Uani d . . . 1 . .
H H33A 0.318285 0.139763 0.739771 0.055 Uiso calc U . R 1 . .
H H33B 0.214198 0.080011 0.689705 0.055 Uiso calc U . R 1 . .
C C34 0.2311(8) 0.3222(16) 0.6795(7) 0.042(3) Uani d . . . 1 . .
C C41 0.0855(9) 0.3709(16) 0.4813(8) 0.046(3) Uani d . . . 1 . .
H H41A 0.084791 0.390242 0.532984 0.055 Uiso calc U . R 1 . .
H H41B 0.020851 0.348346 0.444021 0.055 Uiso calc U . R 1 . .
C C42 0.1232(9) 0.5190(15) 0.4553(7) 0.044(3) Uani d . . . 1 . .
C C50 0.3019(9) 0.7033(15) 0.3300(7) 0.042(3) Uani d . . . 1 . .
N N1 0.2924(7) 0.0933(10) 0.4734(6) 0.035(2) Uani d . . . 1 . .
N N3 0.2945(7) 0.0919(12) 0.6269(5) 0.037(2) Uani d . . . 1 . .
N N4 0.1459(6) 0.2340(12) 0.4849(5) 0.036(2) Uani d . . . 1 . .
N N51 0.2219(8) 0.6618(16) 0.3342(7) 0.061(3) Uani d . . . 1 . .
H H51A 0.221475 0.587872 0.36756 0.073 Uiso calc U . R 1 . .
H H51B 0.169448 0.708284 0.303669 0.073 Uiso calc U . R 1 . .
N N52 0.3805(8) 0.6355(14) 0.3750(7) 0.054(3) Uani d . . . 1 . .
H H52A 0.432941 0.662974 0.371183 0.065 Uiso calc U . R 1 . .
H H52B 0.381053 0.562436 0.40898 0.065 Uiso calc U . R 1 . .
N N53 0.3008(9) 0.8133(14) 0.2787(6) 0.056(3) Uani d . . . 1 . .
H H53A 0.353095 0.841033 0.274828 0.067 Uiso calc U . R 1 . .
H H53B 0.247769 0.858735 0.24857 0.067 Uiso calc U . R 1 . .
O O1W 0.4018(6) 0.5712(11) 0.6020(5) 0.046(2) Uani d . . D 1 . .
O O2W 0.0791(9) 0.8624(15) 0.2230(8) 0.084(4) Uani d . . D 1 . .
O O3W 0.0280(9) 0.3468(18) 0.1881(9) 0.097(4) Uani d . . D 1 . .
O O11 0.3925(6) 0.3538(9) 0.4726(5) 0.0403(19) Uani d . . . 1 . .
O O12 0.4805(7) 0.2214(11) 0.4237(6) 0.056(3) Uani d . . . 1 . .
O O31 0.4533(6) 0.2363(11) 0.6370(5) 0.047(2) Uani d . . . 1 . .
O O32 0.5388(6) 0.0980(13) 0.7415(5) 0.056(3) Uani d . . . 1 . .
O O33 0.2575(6) 0.4154(10) 0.6404(5) 0.0410(19) Uani d . . . 1 . .
O O34 0.1807(7) 0.3594(12) 0.7145(5) 0.056(2) Uani d . . . 1 . .
O O41 0.2089(5) 0.5158(10) 0.4678(5) 0.042(2) Uani d . . . 1 . .
O O42 0.0690(7) 0.6343(12) 0.4250(6) 0.062(3) Uani d . . . 1 . .
Er Er1 0.31276(4) 0.33906(6) 0.55217(3) 0.03263(19) Uani d . . . 1 . .
H H11A 0.437(7) 0.624(14) 0.585(7) 0.049 Uiso d U . D 1 . .
H H11B 0.420(9) 0.583(16) 0.6513(18) 0.049 Uiso d U . D 1 . .
H H21A 0.022(3) 0.833(16) 0.204(7) 0.049 Uiso d U . D 1 . .
H H21B 0.091(9) 0.964(4) 0.225(8) 0.049 Uiso d U . D 1 . .
H H31A 0.077(6) 0.286(14) 0.206(8) 0.049 Uiso d U . D 1 . .
H H31B -0.016(6) 0.381(16) 0.201(7) 0.049 Uiso d U . D 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 C3 . 1.491(17) ?
C2 N1 . 1.494(15) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 N4 . 1.482(14) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C5 N4 . 1.494(15) ?
C5 C6 . 1.520(17) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 N3 . 1.499(15) ?
C6 C8 . 1.529(16) ?
C6 C7 . 1.559(16) ?
C7 N1 . 1.494(13) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C11 N1 . 1.462(14) ?
C11 C12 . 1.516(16) ?
C11 H11C . 0.99 ?
C11 H11D . 0.99 ?
C12 O12 . 1.232(14) ?
C12 O11 . 1.301(13) ?
C31 N3 . 1.471(15) ?
C31 C32 . 1.506(17) ?
C31 H31C . 0.99 ?
C31 H31D . 0.99 ?
C32 O32 . 1.229(14) ?
C32 O31 . 1.273(14) ?
C33 N3 . 1.498(15) ?
C33 C34 . 1.508(18) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 O33 . 1.246(14) ?
C34 O34 . 1.251(14) ?
C41 N4 . 1.463(15) ?
C41 C42 . 1.528(18) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 O42 . 1.255(14) ?
C42 O41 . 1.264(14) ?
C50 N52 . 1.307(16) ?
C50 N53 . 1.324(15) ?
C50 N51 . 1.329(16) ?
N1 Er1 . 2.468(9) ?
N3 Er1 . 2.569(10) ?
N4 Er1 . 2.553(9) ?
N51 H51A . 0.88 ?
N51 H51B . 0.88 ?
N52 H52A . 0.88 ?
N52 H52B . 0.88 ?
N53 H53A . 0.88 ?
N53 H53B . 0.88 ?
O1W Er1 . 2.344(9) ?
O1W H11A . 0.86(2) ?
O1W H11B . 0.86(2) ?
O2W H21A . 0.86(2) ?
O2W H21B . 0.86(2) ?
O3W H31A . 0.86(2) ?
O3W H31B . 0.86(2) ?
O11 Er1 . 2.302(8) ?
O31 Er1 . 2.300(8) ?
O33 Er1 . 2.247(8) ?
O41 Er1 . 2.290(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C2 N1 . . 110.9(10) ?
C3 C2 H2A . . 109.5 ?
N1 C2 H2A . . 109.5 ?
C3 C2 H2B . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.0 ?
N4 C3 C2 . . 112.7(10) ?
N4 C3 H3A . . 109.0 ?
C2 C3 H3A . . 109.0 ?
N4 C3 H3B . . 109.0 ?
C2 C3 H3B . . 109.0 ?
H3A C3 H3B . . 107.8 ?
N4 C5 C6 . . 111.6(9) ?
N4 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
N4 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
N3 C6 C5 . . 107.7(10) ?
N3 C6 C8 . . 113.8(10) ?
C5 C6 C8 . . 108.5(10) ?
N3 C6 C7 . . 109.0(9) ?
C5 C6 C7 . . 110.9(10) ?
C8 C6 C7 . . 107.0(10) ?
N1 C7 C6 . . 111.9(9) ?
N1 C7 H7A . . 109.2 ?
C6 C7 H7A . . 109.2 ?
N1 C7 H7B . . 109.2 ?
C6 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C11 C12 . . 111.4(9) ?
N1 C11 H11C . . 109.3 ?
C12 C11 H11C . . 109.3 ?
N1 C11 H11D . . 109.3 ?
C12 C11 H11D . . 109.3 ?
H11C C11 H11D . . 108.0 ?
O12 C12 O11 . . 123.2(11) ?
O12 C12 C11 . . 120.0(10) ?
O11 C12 C11 . . 116.8(10) ?
N3 C31 C32 . . 111.2(10) ?
N3 C31 H31C . . 109.4 ?
C32 C31 H31C . . 109.4 ?
N3 C31 H31D . . 109.4 ?
C32 C31 H31D . . 109.4 ?
H31C C31 H31D . . 108.0 ?
O32 C32 O31 . . 123.6(12) ?
O32 C32 C31 . . 120.8(11) ?
O31 C32 C31 . . 115.5(11) ?
N3 C33 C34 . . 114.8(10) ?
N3 C33 H33A . . 108.6 ?
C34 C33 H33A . . 108.6 ?
N3 C33 H33B . . 108.6 ?
C34 C33 H33B . . 108.6 ?
H33A C33 H33B . . 107.5 ?
O33 C34 O34 . . 125.7(13) ?
O33 C34 C33 . . 118.4(11) ?
O34 C34 C33 . . 115.9(11) ?
N4 C41 C42 . . 108.5(10) ?
N4 C41 H41A . . 110.0 ?
C42 C41 H41A . . 110.0 ?
N4 C41 H41B . . 110.0 ?
C42 C41 H41B . . 110.0 ?
H41A C41 H41B . . 108.4 ?
O42 C42 O41 . . 125.0(12) ?
O42 C42 C41 . . 118.9(12) ?
O41 C42 C41 . . 116.1(10) ?
N52 C50 N53 . . 120.2(12) ?
N52 C50 N51 . . 120.8(12) ?
N53 C50 N51 . . 119.0(13) ?
C11 N1 C2 . . 109.0(9) ?
C11 N1 C7 . . 113.7(9) ?
C2 N1 C7 . . 107.1(9) ?
C11 N1 Er1 . . 107.5(6) ?
C2 N1 Er1 . . 103.5(7) ?
C7 N1 Er1 . . 115.4(6) ?
C31 N3 C33 . . 107.3(9) ?
C31 N3 C6 . . 113.8(9) ?
C33 N3 C6 . . 113.8(9) ?
C31 N3 Er1 . . 111.1(7) ?
C33 N3 Er1 . . 107.6(7) ?
C6 N3 Er1 . . 103.0(6) ?
C41 N4 C3 . . 109.4(9) ?
C41 N4 C5 . . 113.3(9) ?
C3 N4 C5 . . 110.7(10) ?
C41 N4 Er1 . . 105.6(7) ?
C3 N4 Er1 . . 109.1(7) ?
C5 N4 Er1 . . 108.6(6) ?
C50 N51 H51A . . 120.0 ?
C50 N51 H51B . . 120.0 ?
H51A N51 H51B . . 120.0 ?
C50 N52 H52A . . 120.0 ?
C50 N52 H52B . . 120.0 ?
H52A N52 H52B . . 120.0 ?
C50 N53 H53A . . 120.0 ?
C50 N53 H53B . . 120.0 ?
H53A N53 H53B . . 120.0 ?
Er1 O1W H11A . . 130.(9) ?
Er1 O1W H11B . . 114.(9) ?
H11A O1W H11B . . 111.(10) ?
H21A O2W H21B . . 118.(10) ?
H31A O3W H31B . . 139.(10) ?
C12 O11 Er1 . . 119.8(7) ?
C32 O31 Er1 . . 126.6(8) ?
C34 O33 Er1 . . 125.2(8) ?
C42 O41 Er1 . . 123.1(8) ?
O33 Er1 O41 . . 87.4(3) ?
O33 Er1 O31 . . 97.8(3) ?
O41 Er1 O31 . . 158.9(3) ?
O33 Er1 O11 . . 158.9(3) ?
O41 Er1 O11 . . 86.2(3) ?
O31 Er1 O11 . . 81.7(3) ?
O33 Er1 O1W . . 79.3(3) ?
O41 Er1 O1W . . 83.7(3) ?
O31 Er1 O1W . . 77.3(3) ?
O11 Er1 O1W . . 80.0(3) ?
O33 Er1 N1 . . 132.9(3) ?
O41 Er1 N1 . . 103.3(3) ?
O31 Er1 N1 . . 88.1(3) ?
O11 Er1 N1 . . 68.1(3) ?
O1W Er1 N1 . . 146.6(3) ?
O33 Er1 N4 . . 81.0(3) ?
O41 Er1 N4 . . 65.0(3) ?
O31 Er1 N4 . . 135.9(3) ?
O11 Er1 N4 . . 114.0(3) ?
O1W Er1 N4 . . 143.6(3) ?
N1 Er1 N4 . . 63.8(3) ?
O33 Er1 N3 . . 70.3(3) ?
O41 Er1 N3 . . 133.6(3) ?
O31 Er1 N3 . . 66.9(3) ?
O11 Er1 N3 . . 127.3(3) ?
O1W Er1 N3 . . 128.2(3) ?
N1 Er1 N3 . . 69.5(3) ?
N4 Er1 N3 . . 71.5(3) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 N4 . . . . 23.1(15) ?
N4 C5 C6 N3 . . . . 69.3(12) ?
N4 C5 C6 C8 . . . . -167.1(10) ?
N4 C5 C6 C7 . . . . -49.9(13) ?
N3 C6 C7 N1 . . . . -51.4(12) ?
C5 C6 C7 N1 . . . . 67.0(12) ?
C8 C6 C7 N1 . . . . -174.8(10) ?
N1 C11 C12 O12 . . . . -161.9(11) ?
N1 C11 C12 O11 . . . . 18.6(15) ?
N3 C31 C32 O32 . . . . 150.4(11) ?
N3 C31 C32 O31 . . . . -33.5(15) ?
N3 C33 C34 O33 . . . . -23.1(17) ?
N3 C33 C34 O34 . . . . 159.1(11) ?
N4 C41 C42 O42 . . . . 157.7(11) ?
N4 C41 C42 O41 . . . . -23.6(16) ?
C12 C11 N1 C2 . . . . 72.7(12) ?
C12 C11 N1 C7 . . . . -167.9(9) ?
C12 C11 N1 Er1 . . . . -38.9(11) ?
C3 C2 N1 C11 . . . . -174.8(10) ?
C3 C2 N1 C7 . . . . 61.7(12) ?
C3 C2 N1 Er1 . . . . -60.6(11) ?
C6 C7 N1 C11 . . . . 137.6(10) ?
C6 C7 N1 C2 . . . . -101.9(11) ?
C6 C7 N1 Er1 . . . . 12.7(12) ?
C32 C31 N3 C33 . . . . -89.5(12) ?
C32 C31 N3 C6 . . . . 143.6(10) ?
C32 C31 N3 Er1 . . . . 27.9(11) ?
C34 C33 N3 C31 . . . . 134.0(11) ?
C34 C33 N3 C6 . . . . -99.1(12) ?
C34 C33 N3 Er1 . . . . 14.4(12) ?
C5 C6 N3 C31 . . . . 179.7(9) ?
C8 C6 N3 C31 . . . . 59.4(13) ?
C7 C6 N3 C31 . . . . -59.9(12) ?
C5 C6 N3 C33 . . . . 56.3(12) ?
C8 C6 N3 C33 . . . . -64.1(13) ?
C7 C6 N3 C33 . . . . 176.7(9) ?
C5 C6 N3 Er1 . . . . -59.9(9) ?
C8 C6 N3 Er1 . . . . 179.7(8) ?
C7 C6 N3 Er1 . . . . 60.5(9) ?
C42 C41 N4 C3 . . . . -72.7(12) ?
C42 C41 N4 C5 . . . . 163.2(10) ?
C42 C41 N4 Er1 . . . . 44.6(11) ?
C2 C3 N4 C41 . . . . 139.5(11) ?
C2 C3 N4 C5 . . . . -94.9(12) ?
C2 C3 N4 Er1 . . . . 24.5(13) ?
C6 C5 N4 C41 . . . . -153.5(10) ?
C6 C5 N4 C3 . . . . 83.1(12) ?
C6 C5 N4 Er1 . . . . -36.6(11) ?
O12 C12 O11 Er1 . . . . -164.0(10) ?
C11 C12 O11 Er1 . . . . 15.5(14) ?
O32 C32 O31 Er1 . . . . -161.0(10) ?
C31 C32 O31 Er1 . . . . 23.0(15) ?
O34 C34 O33 Er1 . . . . -162.0(9) ?
C33 C34 O33 Er1 . . . . 20.4(15) ?
O42 C42 O41 Er1 . . . . 162.2(10) ?
C41 C42 O41 Er1 . . . . -16.4(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2A O11 . 0.99 2.57 3.093(15) 112.6 ?
C8 H8C O42 1_545 0.98 2.5 3.452(18) 165.2 ?
C11 H11D O12 3_656 0.99 2.45 3.355(15) 152.3 ?
C41 H41A O33 . 0.99 2.65 3.140(16) 110.6 ?
N51 H51A O41 . 0.88 2.06 2.868(14) 152.3 ?
N51 H51B O2W . 0.88 2.05 2.897(17) 160.2 ?
N52 H52A O31 3_666 0.88 2.03 2.898(14) 170.6 ?
N52 H52B O11 . 0.88 2.07 2.935(14) 166.0 ?
N53 H53A O32 3_666 0.88 1.9 2.781(15) 175.9 ?
N53 H53B O2W . 0.88 2.48 3.219(18) 141.5 ?
N53 H53B O34 4_575 0.88 2.54 3.251(15) 138.1 ?
O1W H11A O12 3_666 0.86(2) 1.87(5) 2.702(13) 162.(13) ?
O1W H11B O32 2_656 0.86(2) 1.86(3) 2.717(13) 177.(14) ?
O2W H21B O34 4_575 0.86(2) 2.10(8) 2.846(15) 146.(12) ?
O3W H31A O34 4_565 0.86(2) 1.98(5) 2.816(16) 163.(13) ?
O3W H31B O2W 2_545 0.86(2) 2.04(8) 2.80(2) 147.(13) ?



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
