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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1891657'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-04-06 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Hf(3,4,3-HOPO) trihydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 Hf N8 O12, 3(H2 O)'
_chemical_formula_sum            'C34 H40 Hf N8 O15'
_chemical_formula_weight         979.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0132 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Hf Hf -0.7992 7.1549 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   16.0989(7)
_cell_length_b                   16.9738(7)
_cell_length_c                   13.3829(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3657.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23773
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      33.666

_exptl_crystal_description       shard
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.646
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            23773
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         33.666
_diffrn_reflns_theta_full        27.710
_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 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5551
_reflns_number_gt                5436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.968

_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 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0075P)²+4.7122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5551
_refine_ls_number_parameters     296
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.068
_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
C1 C 0.48385(16) 0.64200(18) 0.5279(2) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.4634(2) 0.6277(2) 0.4270(2) 0.0250(6) Uani 1 1 d . . . . .
H2 H 0.4614 0.5755 0.4017 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4463(2) 0.6911(3) 0.3656(2) 0.0297(8) Uani 1 1 d . . . . .
H3 H 0.4315 0.6821 0.2978 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4503(2) 0.7677(2) 0.4013(3) 0.0294(8) Uani 1 1 d . . . . .
H4 H 0.4383 0.8107 0.3582 0.035 Uiso 1 1 calc R U . . .
C5 C 0.47169(18) 0.7813(2) 0.4988(2) 0.0214(6) Uani 1 1 d . . . . .
C6 C 0.48288(18) 0.8633(2) 0.5418(3) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.4197(5) 0.9772(4) 0.6331(5) 0.0255(13) Uani 0.725(11) 1 d . . P A 1
H7A H 0.3620 0.9973 0.6354 0.031 Uiso 0.725(11) 1 calc R U P A 1
H7B H 0.4521 1.0120 0.5882 0.031 Uiso 0.725(11) 1 calc R U P A 1
C8 C 0.4570(4) 0.9803(4) 0.7379(6) 0.057(2) Uani 0.725(11) 1 d . U P A 1
H8A H 0.4338 1.0282 0.7695 0.069 Uiso 0.725(11) 1 calc R U P A 1
H8B H 0.4328 0.9351 0.7744 0.069 Uiso 0.725(11) 1 calc R U P A 1
C9 C 0.34200(19) 0.85091(18) 0.6115(2) 0.0197(5) Uani 1 1 d . . . . .
H9A H 0.3196 0.8679 0.6769 0.028(11) Uiso 1 1 calc R . . . .
H9B H 0.3541 0.7938 0.6155 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2766(2) 0.86546(19) 0.5301(3) 0.0252(6) Uani 1 1 d . . . . .
H10A H 0.2655 0.9227 0.5251 0.030 Uiso 1 1 calc R U . . .
H10B H 0.2987 0.8475 0.4649 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1956(2) 0.82232(19) 0.5521(3) 0.0255(6) Uani 1 1 d . . . . .
H11A H 0.1710 0.8431 0.6145 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1557 0.8317 0.4970 0.031 Uiso 1 1 calc R U . . .
C12 C 0.21889(17) 0.70404(19) 0.6520(2) 0.0189(5) Uani 1 1 d . . . . .
C13 C 0.24441(16) 0.61913(19) 0.6518(3) 0.0183(6) Uani 1 1 d . . . . .
C14 C 0.1951(2) 0.5583(2) 0.6204(3) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.1442 0.5686 0.5871 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2209(2) 0.4804(2) 0.6380(3) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.1873 0.4379 0.6158 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2939(2) 0.4653(2) 0.6867(3) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.3090 0.4125 0.7020 0.029 Uiso 1 1 calc R U . . .
C17 C 0.34677(19) 0.52781(18) 0.7144(2) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.48847(15) 0.71822(14) 0.55890(17) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.31938(15) 0.60242(14) 0.69582(18) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.41941(18) 0.89406(16) 0.5908(2) 0.0241(6) Uani 1 1 d . . . . .
N4 N 0.21026(16) 0.73748(15) 0.5625(2) 0.0195(5) Uani 1 1 d . . . . .
H4A H 0.2134 0.7080 0.5086 0.023 Uiso 1 1 calc R U . . .
O1 O 0.4994(2) 0.58959(11) 0.59447(13) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.51263(13) 0.72990(12) 0.65474(15) 0.0161(4) Uani 1 1 d . . . . .
O3 O 0.37262(12) 0.66124(12) 0.71943(16) 0.0151(4) Uani 1 1 d . . . . .
O4 O 0.41911(11) 0.52215(10) 0.7535(2) 0.0183(3) Uani 1 1 d . . . . .
O5 O 0.54908(17) 0.89785(19) 0.5243(2) 0.0388(7) Uani 1 1 d . . . . .
O7W O 0.31971(18) 0.79785(15) 0.86240(19) 0.0241(5) Uani 1 1 d . . . . .
O8W O 0.1330(3) 1.0000 0.5000 0.0415(11) Uani 1 2 d DS T P . .
Hf1 Hf 0.5000 0.62500(2) 0.7500 0.01037(4) Uani 1 2 d S T P . .
C8A C 0.5018(11) 0.9356(6) 0.7244(6) 0.019(3) Uani 0.275(11) 1 d . . P A 2
H8A1 H 0.5151 0.8799 0.7093 0.022 Uiso 0.275(11) 1 calc R U P A 2
H8A2 H 0.5544 0.9645 0.7133 0.022 Uiso 0.275(11) 1 calc R U P A 2
C7A C 0.4494(12) 0.9601(10) 0.6353(12) 0.020(3) Uani 0.275(11) 1 d . . P A 2
H7A1 H 0.4029 0.9939 0.6576 0.023 Uiso 0.275(11) 1 calc R U P A 2
H7A2 H 0.4836 0.9904 0.5873 0.023 Uiso 0.275(11) 1 calc R U P A 2
O6 O 0.20668(15) 0.73786(16) 0.73175(17) 0.0273(5) Uani 1 1 d . . . . .
H1W H 0.0771(5) 1.0000 0.5000 2.0(11) Uiso 1 2 d DS . P . .
H2W H 0.362(3) 0.789(3) 0.852(4) 0.028(13) Uiso 1 1 d . . . . .
H3W H 0.291(5) 0.772(4) 0.822(5) 0.07(2) Uiso 1 1 d . . . . .
H4W H 0.1310(14) 1.033(17) 0.553(17) 2.0(11) Uiso 0.5 1 d D . 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
C1 O1 1.283(3) . ?
C1 N1 1.360(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.366(4) . ?
C5 C6 1.516(5) . ?
C6 O5 1.239(4) . ?
C6 N3 1.322(5) . ?
C7 N3 1.521(7) . ?
C7 C8 1.527(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C8 1.420(12) 3_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.472(4) . ?
C9 C10 1.535(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.525(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.466(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O6 1.228(4) . ?
C12 N4 1.332(4) . ?
C12 C13 1.499(5) . ?
C13 C14 1.368(4) . ?
C13 N2 1.373(4) . ?
C14 C15 1.405(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(4) . ?
C16 H16 0.9500 . ?
C17 O4 1.281(3) . ?
C17 N2 1.364(4) . ?
N1 O2 1.355(3) . ?
N2 O3 1.353(3) . ?
N3 C7A 1.358(17) . ?
N4 H4A 0.8800 . ?
O1 Hf1 2.1665(17) . ?
O2 Hf1 2.1993(19) . ?
O3 Hf1 2.180(2) . ?
O4 Hf1 2.1784(17) . ?
O7W H2W 0.71(6) . ?
O7W H3W 0.84(8) . ?
O8W H1W 0.900(7) . ?
O8W H4W 0.900(7) . ?
Hf1 O1 2.1666(17) 3_656 ?
Hf1 O4 2.1785(17) 3_656 ?
Hf1 O3 2.180(2) 3_656 ?
Hf1 O2 2.1994(19) 3_656 ?
C8A C8A 0.688(17) 3_656 ?
C8A C7A 1.52(2) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?

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 C1 N1 115.9(2) . . ?
O1 C1 C2 126.2(3) . . ?
N1 C1 C2 117.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 118.6(3) . . ?
N1 C5 C6 118.2(3) . . ?
C4 C5 C6 123.1(3) . . ?
O5 C6 N3 124.8(4) . . ?
O5 C6 C5 117.7(3) . . ?
N3 C6 C5 117.3(3) . . ?
N3 C7 C8 112.0(5) . . ?
N3 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C8 C7 126.3(10) 3_656 . ?
C8 C8 H8A 105.7 3_656 . ?
C7 C8 H8A 105.7 . . ?
C8 C8 H8B 105.7 3_656 . ?
C7 C8 H8B 105.7 . . ?
H8A C8 H8B 106.2 . . ?
N3 C9 C10 111.5(3) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.9(3) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 110.6(3) . . ?
N4 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
O6 C12 N4 124.4(3) . . ?
O6 C12 C13 119.7(3) . . ?
N4 C12 C13 115.9(3) . . ?
C14 C13 N2 119.1(3) . . ?
C14 C13 C12 124.5(3) . . ?
N2 C13 C12 116.1(3) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
O4 C17 N2 116.0(3) . . ?
O4 C17 C16 126.8(3) . . ?
N2 C17 C16 117.1(3) . . ?
O2 N1 C1 116.3(2) . . ?
O2 N1 C5 119.9(3) . . ?
C1 N1 C5 123.7(3) . . ?
O3 N2 C17 116.0(2) . . ?
O3 N2 C13 120.3(2) . . ?
C17 N2 C13 123.7(2) . . ?
C6 N3 C7A 105.6(8) . . ?
C6 N3 C9 123.4(3) . . ?
C7A N3 C9 129.0(8) . . ?
C6 N3 C7 123.3(4) . . ?
C9 N3 C7 113.2(4) . . ?
C12 N4 C11 121.4(3) . . ?
C12 N4 H4A 119.3 . . ?
C11 N4 H4A 119.3 . . ?
C1 O1 Hf1 118.36(17) . . ?
N1 O2 Hf1 113.81(16) . . ?
N2 O3 Hf1 115.56(16) . . ?
C17 O4 Hf1 118.33(18) . . ?
H2W O7W H3W 107(6) . . ?
H1W O8W H4W 87.9(14) . . ?
O1 Hf1 O1 147.78(10) . 3_656 ?
O1 Hf1 O4 78.23(11) . . ?
O1 Hf1 O4 76.08(10) 3_656 . ?
O1 Hf1 O4 76.08(10) . 3_656 ?
O1 Hf1 O4 78.23(11) 3_656 3_656 ?
O4 Hf1 O4 73.47(10) . 3_656 ?
O1 Hf1 O3 105.22(10) . 3_656 ?
O1 Hf1 O3 83.92(9) 3_656 3_656 ?
O4 Hf1 O3 141.68(7) . 3_656 ?
O4 Hf1 O3 70.60(7) 3_656 3_656 ?
O1 Hf1 O3 83.92(9) . . ?
O1 Hf1 O3 105.22(10) 3_656 . ?
O4 Hf1 O3 70.60(7) . . ?
O4 Hf1 O3 141.67(7) 3_656 . ?
O3 Hf1 O3 147.21(11) 3_656 . ?
O1 Hf1 O2 70.62(7) . . ?
O1 Hf1 O2 141.37(7) 3_656 . ?
O4 Hf1 O2 135.77(9) . . ?
O4 Hf1 O2 125.52(9) 3_656 . ?
O3 Hf1 O2 78.07(7) 3_656 . ?
O3 Hf1 O2 75.50(8) . . ?
O1 Hf1 O2 141.36(7) . 3_656 ?
O1 Hf1 O2 70.62(7) 3_656 3_656 ?
O4 Hf1 O2 125.52(9) . 3_656 ?
O4 Hf1 O2 135.77(9) 3_656 3_656 ?
O3 Hf1 O2 75.50(8) 3_656 3_656 ?
O3 Hf1 O2 78.07(7) . 3_656 ?
O2 Hf1 O2 71.89(11) . 3_656 ?
C8A C8A C7A 137(3) 3_656 . ?
C8A C8A H8A1 102.8 3_656 . ?
C7A C8A H8A1 102.8 . . ?
C8A C8A H8A2 102.8 3_656 . ?
C7A C8A H8A2 102.8 . . ?
H8A1 C8A H8A2 105.0 . . ?
N3 C7A C8A 108.4(11) . . ?
N3 C7A H7A1 110.0 . . ?
C8A C7A H7A1 110.0 . . ?
N3 C7A H7A2 110.0 . . ?
C8A C7A H7A2 110.0 . . ?
H7A1 C7A H7A2 108.4 . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
