# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_mtbudhbpy
_database_code_depnum_ccdc_archive 'CCDC 2155072'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         452.57

_chemical_melting_point          ?

_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'
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                   17.9785(12)
_cell_length_b                   6.9391(4)
_cell_length_c                   9.9776(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.218(4)
_cell_angle_gamma                90
_cell_volume                     1201.10(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8175
_cell_measurement_theta_min      2.5470
_cell_measurement_theta_max      68.2919
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484

_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.06
_diffrn_source_current           1.1
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'HELIOS MX double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            21161
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             2202
_reflns_number_gt                1807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1103
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         2202
_refine_ls_number_parameters     161
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.6121P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
O O1 0.59981(6) 0.17396(16) 0.27972(12) 0.0290(3) Uani d . . . 1 . .
H H1 0.5782(12) 0.257(3) 0.328(2) 0.048(6) Uiso d . . . 1 . .
N N1 0.57528(7) 0.47171(18) 0.41268(13) 0.0232(3) Uani d . . . 1 . .
C C1 0.53166(8) 0.5584(2) 0.48535(15) 0.0232(3) Uani d . . . 1 . .
C C2 0.54554(9) 0.7478(2) 0.53059(16) 0.0252(3) Uani d . . . 1 . .
H H2 0.515722 0.806332 0.585193 0.03 Uiso calc U . R 1 . .
C C3 0.60359(9) 0.8492(2) 0.49454(16) 0.0254(3) Uani d . . . 1 . .
H H3 0.612881 0.98009 0.521776 0.03 Uiso calc U . R 1 . .
C C4 0.64799(9) 0.7604(2) 0.41908(16) 0.0243(3) Uani d . . . 1 . .
H H4 0.687517 0.829821 0.392926 0.029 Uiso calc U . R 1 . .
C C5 0.63421(8) 0.5671(2) 0.38148(15) 0.0230(3) Uani d . . . 1 . .
C C6 0.68229(8) 0.4555(2) 0.30877(15) 0.0222(3) Uani d . . . 1 . .
C C7 0.66304(9) 0.2653(2) 0.26249(15) 0.0241(3) Uani d . . . 1 . .
C C8 0.70955(9) 0.1671(2) 0.19418(16) 0.0264(4) Uani d . . . 1 . .
H H8 0.697033 0.038216 0.164536 0.032 Uiso calc U . R 1 . .
C C9 0.77359(9) 0.2532(2) 0.16860(16) 0.0263(4) Uani d . . . 1 . .
H H9 0.804011 0.182916 0.120682 0.032 Uiso calc U . R 1 . .
C C10 0.79467(9) 0.4416(2) 0.21170(16) 0.0240(3) Uani d . . . 1 . .
C C11 0.74837(9) 0.5367(2) 0.28224(15) 0.0246(3) Uani d . . . 1 . .
H H11 0.762304 0.663979 0.314293 0.03 Uiso calc U . R 1 . .
C C12 0.86758(9) 0.5360(2) 0.18856(17) 0.0280(4) Uani d . . . 1 . .
C C13 0.85776(10) 0.7542(3) 0.1690(2) 0.0366(4) Uani d . . . 1 . .
H H13A 0.811944 0.781225 0.093086 0.055 Uiso calc U . R 1 . .
H H13B 0.90336 0.808379 0.146585 0.055 Uiso calc U . R 1 . .
H H13C 0.851685 0.812569 0.254977 0.055 Uiso calc U . R 1 . .
C C14 0.93446(10) 0.4978(3) 0.3168(2) 0.0491(5) Uani d . . . 1 . .
H H14A 0.922334 0.552924 0.39898 0.074 Uiso calc U . R 1 . .
H H14B 0.981506 0.557591 0.303963 0.074 Uiso calc U . R 1 . .
H H14C 0.94235 0.358576 0.329419 0.074 Uiso calc U . R 1 . .
C C15 0.88697(13) 0.4543(3) 0.0595(2) 0.0526(6) Uani d . . . 1 . .
H H15A 0.899804 0.317327 0.073853 0.079 Uiso calc U . R 1 . .
H H15B 0.931137 0.524033 0.04294 0.079 Uiso calc U . R 1 . .
H H15C 0.842417 0.469358 -0.021045 0.079 Uiso calc U . R 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
O1 C7 . 1.3514(19) ?
O1 H1 . 0.90(2) ?
N1 C1 . 1.342(2) ?
N1 C5 . 1.353(2) ?
C1 C2 . 1.391(2) ?
C1 C1 3_666 1.487(3) ?
C2 C3 . 1.382(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.397(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.484(2) ?
C6 C11 . 1.402(2) ?
C6 C7 . 1.411(2) ?
C7 C8 . 1.389(2) ?
C8 C9 . 1.379(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.398(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.390(2) ?
C10 C12 . 1.536(2) ?
C11 H11 . 0.95 ?
C12 C15 . 1.529(2) ?
C12 C13 . 1.531(2) ?
C12 C14 . 1.531(2) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?

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
C7 O1 H1 . . 105.3(14) ?
C1 N1 C5 . . 120.59(13) ?
N1 C1 C2 . . 121.22(14) ?
N1 C1 C1 . 3_666 116.61(17) ?
C2 C1 C1 . 3_666 122.17(17) ?
C3 C2 C1 . . 118.69(14) ?
C3 C2 H2 . . 120.7 ?
C1 C2 H2 . . 120.7 ?
C4 C3 C2 . . 119.97(15) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.26(14) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 120.15(14) ?
N1 C5 C6 . . 116.66(13) ?
C4 C5 C6 . . 123.19(14) ?
C11 C6 C7 . . 117.50(13) ?
C11 C6 C5 . . 120.91(14) ?
C7 C6 C5 . . 121.59(13) ?
O1 C7 C8 . . 117.84(14) ?
O1 C7 C6 . . 122.65(14) ?
C8 C7 C6 . . 119.50(14) ?
C9 C8 C7 . . 121.17(15) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 121.37(14) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C11 C10 C9 . . 116.76(14) ?
C11 C10 C12 . . 121.46(14) ?
C9 C10 C12 . . 121.72(14) ?
C10 C11 C6 . . 123.69(14) ?
C10 C11 H11 . . 118.2 ?
C6 C11 H11 . . 118.2 ?
C15 C12 C13 . . 107.67(15) ?
C15 C12 C14 . . 109.69(16) ?
C13 C12 C14 . . 108.43(15) ?
C15 C12 C10 . . 111.17(14) ?
C13 C12 C10 . . 111.48(13) ?
C14 C12 C10 . . 108.35(13) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?

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
C5 N1 C1 C2 . . . . 0.0(2) ?
C5 N1 C1 C1 . . . 3_666 -179.91(16) ?
N1 C1 C2 C3 . . . . 2.6(2) ?
C1 C1 C2 C3 3_666 . . . -177.51(17) ?
C1 C2 C3 C4 . . . . -2.1(2) ?
C2 C3 C4 C5 . . . . -0.8(2) ?
C1 N1 C5 C4 . . . . -3.0(2) ?
C1 N1 C5 C6 . . . . 176.17(13) ?
C3 C4 C5 N1 . . . . 3.4(2) ?
C3 C4 C5 C6 . . . . -175.70(14) ?
N1 C5 C6 C11 . . . . -174.69(14) ?
C4 C5 C6 C11 . . . . 4.5(2) ?
N1 C5 C6 C7 . . . . 6.0(2) ?
C4 C5 C6 C7 . . . . -174.82(14) ?
C11 C6 C7 O1 . . . . -178.59(14) ?
C5 C6 C7 O1 . . . . 0.7(2) ?
C11 C6 C7 C8 . . . . 0.3(2) ?
C5 C6 C7 C8 . . . . 179.61(14) ?
O1 C7 C8 C9 . . . . 177.81(14) ?
C6 C7 C8 C9 . . . . -1.1(2) ?
C7 C8 C9 C10 . . . . 0.7(2) ?
C8 C9 C10 C11 . . . . 0.5(2) ?
C8 C9 C10 C12 . . . . 177.65(14) ?
C9 C10 C11 C6 . . . . -1.4(2) ?
C12 C10 C11 C6 . . . . -178.53(14) ?
C7 C6 C11 C10 . . . . 1.0(2) ?
C5 C6 C11 C10 . . . . -178.34(14) ?
C11 C10 C12 C15 . . . . -153.78(16) ?
C9 C10 C12 C15 . . . . 29.2(2) ?
C11 C10 C12 C13 . . . . -33.6(2) ?
C9 C10 C12 C13 . . . . 149.34(15) ?
C11 C10 C12 C14 . . . . 85.61(19) ?
C9 C10 C12 C14 . . . . -91.41(18) ?

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
O1 H1 N1 . 0.90(2) 1.72(2) 2.5555(17) 153.(2) ?

####################################################################### 
# 
# 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_Nimtbudhbpy
_database_code_depnum_ccdc_archive 'CCDC 2155073'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 N2 Ni O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         541.31

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   7.1130(18)
_cell_length_b                   11.635(3)
_cell_length_c                   16.837(4)
_cell_angle_alpha                74.503(11)
_cell_angle_beta                 79.845(8)
_cell_angle_gamma                75.556(7)
_cell_volume                     1291.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3229
_cell_measurement_theta_min      2.4811
_cell_measurement_theta_max      26.0733
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.736
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.026
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572

_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19569
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_full        26.53
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             5300
_reflns_number_gt                3247
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1374
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_number_reflns         5300
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Ni Ni 0.3393 1.1124 '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'

_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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    ?
_computing_publication_material  ?

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
Ni Ni1 0.75743(8) 0.56945(4) 0.51965(3) 0.02065(17) Uani d . . . 1 . .
O O1 0.6965(4) 0.5935(2) 0.62409(15) 0.0242(6) Uani d . . . 1 . .
O O2 0.8198(4) 0.7182(2) 0.49605(14) 0.0214(6) Uani d . . . 1 . .
O O3 0.7610(4) 0.8276(3) 0.63598(18) 0.0334(7) Uani d . . . 1 . .
H H3A 0.786(6) 0.771(4) 0.599(3) 0.05 Uiso d U . . 1 . .
N N1 0.7021(4) 0.4138(3) 0.54897(18) 0.0186(7) Uani d . . . 1 . .
N N2 0.8155(4) 0.5518(3) 0.41065(18) 0.0186(7) Uani d . . . 1 . .
C C1 0.6343(6) 0.5192(4) 0.6925(2) 0.0227(9) Uani d . . . 1 . .
C C2 0.5952(6) 0.5640(4) 0.7652(2) 0.0263(9) Uani d . . . 1 . .
H H2 0.614142 0.643173 0.762065 0.032 Uiso calc U . R 1 . .
C C3 0.5301(6) 0.4951(4) 0.8408(2) 0.0274(10) Uani d . . . 1 . .
H H3 0.504891 0.5279 0.888502 0.033 Uiso calc U . R 1 . .
C C4 0.5006(6) 0.3783(3) 0.8483(2) 0.0247(9) Uani d . . . 1 . .
C C5 0.5418(5) 0.3349(3) 0.7776(2) 0.0231(9) Uani d . . . 1 . .
H H5 0.525426 0.254693 0.782098 0.028 Uiso calc U . R 1 . .
C C6 0.6075(5) 0.4020(3) 0.6978(2) 0.0185(9) Uani d . . . 1 . .
C C7 0.6408(5) 0.3486(3) 0.6258(2) 0.0194(9) Uani d . . . 1 . .
C C8 0.6094(5) 0.2323(3) 0.6324(2) 0.0236(9) Uani d . . . 1 . .
H H8 0.565099 0.186623 0.685086 0.028 Uiso calc U . R 1 . .
C C9 0.6404(6) 0.1828(3) 0.5655(2) 0.0266(9) Uani d . . . 1 . .
H H9 0.617192 0.103789 0.571586 0.032 Uiso calc U . R 1 . .
C C10 0.7060(6) 0.2481(3) 0.4882(2) 0.0246(9) Uani d . . . 1 . .
H H10 0.730083 0.214996 0.440673 0.029 Uiso calc U . R 1 . .
C C11 0.7350(5) 0.3622(3) 0.4830(2) 0.0193(8) Uani d . . . 1 . .
C C12 0.8027(5) 0.4401(3) 0.4038(2) 0.0212(9) Uani d . . . 1 . .
C C13 0.8502(6) 0.4038(3) 0.3303(2) 0.0244(9) Uani d . . . 1 . .
H H13 0.836855 0.325725 0.327517 0.029 Uiso calc U . R 1 . .
C C14 0.9179(6) 0.4833(3) 0.2603(2) 0.0259(9) Uani d . . . 1 . .
H H14 0.955481 0.45982 0.208924 0.031 Uiso calc U . R 1 . .
C C15 0.9299(5) 0.5951(3) 0.2661(2) 0.0214(9) Uani d . . . 1 . .
H H15 0.975917 0.649735 0.218005 0.026 Uiso calc U . R 1 . .
C C16 0.8765(5) 0.6330(3) 0.3411(2) 0.0186(9) Uani d . . . 1 . .
C C17 0.8855(5) 0.7548(3) 0.3465(2) 0.0202(9) Uani d . . . 1 . .
C C18 0.9263(5) 0.8430(3) 0.2719(2) 0.0221(9) Uani d . . . 1 . .
H H18 0.939227 0.821439 0.220277 0.026 Uiso calc U . R 1 . .
C C19 0.9478(6) 0.9581(3) 0.2714(2) 0.0214(9) Uani d . . . 1 . .
C C20 0.9304(5) 0.9876(3) 0.3479(2) 0.0222(9) Uani d . . . 1 . .
H H20 0.949698 1.064792 0.349556 0.027 Uiso calc U . R 1 . .
C C21 0.8855(6) 0.9060(3) 0.4215(2) 0.0231(9) Uani d . . . 1 . .
H H21 0.871528 0.929292 0.472511 0.028 Uiso calc U . R 1 . .
C C22 0.8599(5) 0.7891(3) 0.4224(2) 0.0196(8) Uani d . . . 1 . .
C C23 0.4276(6) 0.3047(4) 0.9335(2) 0.0275(10) Uani d . . . 1 . .
C C24 0.2329(6) 0.3786(4) 0.9676(3) 0.0415(12) Uani d . . . 1 . .
H H24A 0.252794 0.456561 0.972772 0.062 Uiso calc U . R 1 . .
H H24B 0.186832 0.332269 1.022147 0.062 Uiso calc U . R 1 . .
H H24C 0.135332 0.394123 0.929385 0.062 Uiso calc U . R 1 . .
C C25 0.5807(6) 0.2810(4) 0.9934(2) 0.0360(11) Uani d . . . 1 . .
H H25A 0.702167 0.22976 0.973668 0.054 Uiso calc U . R 1 . .
H H25B 0.531193 0.239222 1.048926 0.054 Uiso calc U . R 1 . .
H H25C 0.606146 0.35893 0.99578 0.054 Uiso calc U . R 1 . .
C C26 0.3948(7) 0.1822(4) 0.9292(2) 0.0375(11) Uani d . . . 1 . .
H H26A 0.300103 0.195613 0.89008 0.056 Uiso calc U . R 1 . .
H H26B 0.344342 0.139831 0.984305 0.056 Uiso calc U . R 1 . .
H H26C 0.518924 0.13242 0.910283 0.056 Uiso calc U . R 1 . .
C C27 0.9961(6) 1.0511(3) 0.1904(2) 0.0236(9) Uani d . . . 1 . .
C C28 1.0000(6) 1.0049(4) 0.1133(2) 0.0291(10) Uani d . . . 1 . .
H H28A 1.096278 0.927701 0.115756 0.044 Uiso calc U . R 1 . .
H H28B 1.03577 1.065421 0.063612 0.044 Uiso calc U . R 1 . .
H H28C 0.870341 0.991819 0.110998 0.044 Uiso calc U . R 1 . .
C C29 1.1995(6) 1.0748(4) 0.1912(2) 0.0333(11) Uani d . . . 1 . .
H H29A 1.199891 1.1035 0.240833 0.05 Uiso calc U . R 1 . .
H H29B 1.229635 1.137109 0.141515 0.05 Uiso calc U . R 1 . .
H H29C 1.298262 0.999045 0.191667 0.05 Uiso calc U . R 1 . .
C C30 0.8441(7) 1.1702(4) 0.1857(2) 0.0350(11) Uani d . . . 1 . .
H H30A 0.714289 1.154805 0.186736 0.052 Uiso calc U . R 1 . .
H H30B 0.874888 1.229006 0.134149 0.052 Uiso calc U . R 1 . .
H H30C 0.845343 1.203427 0.233289 0.052 Uiso calc U . R 1 . .
C C31 0.5584(6) 0.8760(3) 0.6336(3) 0.0326(11) Uani d . . . 1 . .
H H31A 0.533106 0.915132 0.576186 0.049 Uiso calc U . R 1 . .
H H31B 0.514565 0.936402 0.667558 0.049 Uiso calc U . R 1 . .
H H31C 0.487132 0.809934 0.655513 0.049 Uiso calc U . R 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
Ni1 O1 . 1.814(3) ?
Ni1 O2 . 1.817(2) ?
Ni1 N2 . 1.863(3) ?
Ni1 N1 . 1.867(3) ?
O1 C1 . 1.323(4) ?
O2 C22 . 1.321(4) ?
O3 C31 . 1.414(5) ?
O3 H3A . 0.98(5) ?
N1 C11 . 1.358(5) ?
N1 C7 . 1.372(4) ?
N2 C12 . 1.362(5) ?
N2 C16 . 1.373(4) ?
C1 C6 . 1.401(5) ?
C1 C2 . 1.413(5) ?
C2 C3 . 1.381(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.396(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.373(5) ?
C4 C23 . 1.538(5) ?
C5 C6 . 1.426(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.462(5) ?
C7 C8 . 1.398(5) ?
C8 C9 . 1.358(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.386(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.371(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.476(5) ?
C12 C13 . 1.373(5) ?
C13 C14 . 1.385(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.355(5) ?
C14 H14 . 0.95 ?
C15 C16 . 1.406(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.462(5) ?
C17 C22 . 1.407(5) ?
C17 C18 . 1.431(5) ?
C18 C19 . 1.383(5) ?
C18 H18 . 0.95 ?
C19 C20 . 1.398(5) ?
C19 C27 . 1.543(5) ?
C20 C21 . 1.386(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.412(5) ?
C21 H21 . 0.95 ?
C23 C26 . 1.522(6) ?
C23 C25 . 1.538(6) ?
C23 C24 . 1.541(6) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C30 . 1.523(5) ?
C27 C28 . 1.526(5) ?
C27 C29 . 1.542(6) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?

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
O1 Ni1 O2 . . 83.24(11) ?
O1 Ni1 N2 . . 177.54(13) ?
O2 Ni1 N2 . . 94.83(12) ?
O1 Ni1 N1 . . 94.62(12) ?
O2 Ni1 N1 . . 176.69(13) ?
N2 Ni1 N1 . . 87.37(13) ?
C1 O1 Ni1 . . 128.5(3) ?
C22 O2 Ni1 . . 128.2(2) ?
C31 O3 H3A . . 101.(3) ?
C11 N1 C7 . . 119.1(3) ?
C11 N1 Ni1 . . 112.2(2) ?
C7 N1 Ni1 . . 128.7(3) ?
C12 N2 C16 . . 119.0(3) ?
C12 N2 Ni1 . . 112.6(2) ?
C16 N2 Ni1 . . 128.3(3) ?
O1 C1 C6 . . 125.3(4) ?
O1 C1 C2 . . 115.7(4) ?
C6 C1 C2 . . 119.0(3) ?
C3 C2 C1 . . 121.4(4) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C2 C3 C4 . . 121.3(4) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 116.9(3) ?
C5 C4 C23 . . 123.4(3) ?
C3 C4 C23 . . 119.6(3) ?
C4 C5 C6 . . 124.4(4) ?
C4 C5 H5 . . 117.8 ?
C6 C5 H5 . . 117.8 ?
C1 C6 C5 . . 117.1(3) ?
C1 C6 C7 . . 123.0(3) ?
C5 C6 C7 . . 120.0(3) ?
N1 C7 C8 . . 118.2(3) ?
N1 C7 C6 . . 119.9(3) ?
C8 C7 C6 . . 121.9(3) ?
C9 C8 C7 . . 121.9(3) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C8 C9 C10 . . 119.7(4) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C11 C10 C9 . . 117.5(4) ?
C11 C10 H10 . . 121.2 ?
C9 C10 H10 . . 121.2 ?
N1 C11 C10 . . 123.6(3) ?
N1 C11 C12 . . 114.3(3) ?
C10 C11 C12 . . 122.1(3) ?
N2 C12 C13 . . 123.0(3) ?
N2 C12 C11 . . 113.4(3) ?
C13 C12 C11 . . 123.7(4) ?
C12 C13 C14 . . 118.6(4) ?
C12 C13 H13 . . 120.7 ?
C14 C13 H13 . . 120.7 ?
C15 C14 C13 . . 119.0(4) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C14 C15 C16 . . 122.1(3) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
N2 C16 C15 . . 118.2(3) ?
N2 C16 C17 . . 119.9(3) ?
C15 C16 C17 . . 121.8(3) ?
C22 C17 C18 . . 118.0(3) ?
C22 C17 C16 . . 122.9(3) ?
C18 C17 C16 . . 119.1(3) ?
C19 C18 C17 . . 123.0(4) ?
C19 C18 H18 . . 118.5 ?
C17 C18 H18 . . 118.5 ?
C18 C19 C20 . . 117.7(3) ?
C18 C19 C27 . . 122.4(3) ?
C20 C19 C27 . . 119.9(3) ?
C21 C20 C19 . . 121.0(4) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 121.6(4) ?
C20 C21 H21 . . 119.2 ?
C22 C21 H21 . . 119.2 ?
O2 C22 C17 . . 124.8(3) ?
O2 C22 C21 . . 116.5(3) ?
C17 C22 C21 . . 118.6(3) ?
C26 C23 C4 . . 112.3(3) ?
C26 C23 C25 . . 108.4(3) ?
C4 C23 C25 . . 108.9(3) ?
C26 C23 C24 . . 108.5(3) ?
C4 C23 C24 . . 109.3(3) ?
C25 C23 C24 . . 109.3(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C30 C27 C28 . . 108.6(3) ?
C30 C27 C29 . . 109.4(3) ?
C28 C27 C29 . . 108.5(3) ?
C30 C27 C19 . . 109.6(3) ?
C28 C27 C19 . . 112.3(3) ?
C29 C27 C19 . . 108.4(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O3 C31 H31A . . 109.5 ?
O3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?

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
O2 Ni1 O1 C1 . . . . -177.8(3) ?
N1 Ni1 O1 C1 . . . . -0.4(3) ?
O1 Ni1 O2 C22 . . . . -169.2(3) ?
N2 Ni1 O2 C22 . . . . 9.2(3) ?
O1 Ni1 N1 C11 . . . . -179.1(2) ?
N2 Ni1 N1 C11 . . . . 2.4(3) ?
O1 Ni1 N1 C7 . . . . -1.1(3) ?
N2 Ni1 N1 C7 . . . . -179.6(3) ?
O2 Ni1 N2 C12 . . . . 174.3(2) ?
N1 Ni1 N2 C12 . . . . -3.2(3) ?
O2 Ni1 N2 C16 . . . . -2.1(3) ?
N1 Ni1 N2 C16 . . . . -179.6(3) ?
Ni1 O1 C1 C6 . . . . 1.8(6) ?
Ni1 O1 C1 C2 . . . . -178.9(3) ?
O1 C1 C2 C3 . . . . -179.8(4) ?
C6 C1 C2 C3 . . . . -0.5(6) ?
C1 C2 C3 C4 . . . . 0.1(6) ?
C2 C3 C4 C5 . . . . 0.9(6) ?
C2 C3 C4 C23 . . . . -179.9(4) ?
C3 C4 C5 C6 . . . . -1.5(6) ?
C23 C4 C5 C6 . . . . 179.3(4) ?
O1 C1 C6 C5 . . . . 179.1(3) ?
C2 C1 C6 C5 . . . . -0.1(5) ?
O1 C1 C6 C7 . . . . -1.9(6) ?
C2 C1 C6 C7 . . . . 178.9(3) ?
C4 C5 C6 C1 . . . . 1.1(6) ?
C4 C5 C6 C7 . . . . -177.9(4) ?
C11 N1 C7 C8 . . . . -1.8(5) ?
Ni1 N1 C7 C8 . . . . -179.7(3) ?
C11 N1 C7 C6 . . . . 179.0(3) ?
Ni1 N1 C7 C6 . . . . 1.1(5) ?
C1 C6 C7 N1 . . . . 0.4(6) ?
C5 C6 C7 N1 . . . . 179.3(3) ?
C1 C6 C7 C8 . . . . -178.7(4) ?
C5 C6 C7 C8 . . . . 0.2(6) ?
N1 C7 C8 C9 . . . . 0.9(6) ?
C6 C7 C8 C9 . . . . -180.0(4) ?
C7 C8 C9 C10 . . . . 0.4(6) ?
C8 C9 C10 C11 . . . . -0.7(6) ?
C7 N1 C11 C10 . . . . 1.6(6) ?
Ni1 N1 C11 C10 . . . . 179.8(3) ?
C7 N1 C11 C12 . . . . -179.3(3) ?
Ni1 N1 C11 C12 . . . . -1.1(4) ?
C9 C10 C11 N1 . . . . -0.3(6) ?
C9 C10 C11 C12 . . . . -179.4(4) ?
C16 N2 C12 C13 . . . . 0.7(6) ?
Ni1 N2 C12 C13 . . . . -176.0(3) ?
C16 N2 C12 C11 . . . . -179.9(3) ?
Ni1 N2 C12 C11 . . . . 3.3(4) ?
N1 C11 C12 N2 . . . . -1.5(5) ?
C10 C11 C12 N2 . . . . 177.6(3) ?
N1 C11 C12 C13 . . . . 177.9(3) ?
C10 C11 C12 C13 . . . . -3.0(6) ?
N2 C12 C13 C14 . . . . 1.3(6) ?
C11 C12 C13 C14 . . . . -178.0(3) ?
C12 C13 C14 C15 . . . . -1.8(6) ?
C13 C14 C15 C16 . . . . 0.3(6) ?
C12 N2 C16 C15 . . . . -2.2(5) ?
Ni1 N2 C16 C15 . . . . 174.0(3) ?
C12 N2 C16 C17 . . . . 178.1(3) ?
Ni1 N2 C16 C17 . . . . -5.7(5) ?
C14 C15 C16 N2 . . . . 1.8(6) ?
C14 C15 C16 C17 . . . . -178.6(3) ?
N2 C16 C17 C22 . . . . 8.9(6) ?
C15 C16 C17 C22 . . . . -170.7(4) ?
N2 C16 C17 C18 . . . . -172.4(3) ?
C15 C16 C17 C18 . . . . 7.9(6) ?
C22 C17 C18 C19 . . . . 2.2(6) ?
C16 C17 C18 C19 . . . . -176.5(3) ?
C17 C18 C19 C20 . . . . 0.7(6) ?
C17 C18 C19 C27 . . . . 178.6(3) ?
C18 C19 C20 C21 . . . . -2.5(6) ?
C27 C19 C20 C21 . . . . 179.5(3) ?
C19 C20 C21 C22 . . . . 1.5(6) ?
Ni1 O2 C22 C17 . . . . -8.4(6) ?
Ni1 O2 C22 C21 . . . . 174.1(2) ?
C18 C17 C22 O2 . . . . 179.3(3) ?
C16 C17 C22 O2 . . . . -2.0(6) ?
C18 C17 C22 C21 . . . . -3.2(6) ?
C16 C17 C22 C21 . . . . 175.4(3) ?
C20 C21 C22 O2 . . . . 179.2(3) ?
C20 C21 C22 C17 . . . . 1.5(6) ?
C5 C4 C23 C26 . . . . -3.5(6) ?
C3 C4 C23 C26 . . . . 177.3(4) ?
C5 C4 C23 C25 . . . . 116.6(4) ?
C3 C4 C23 C25 . . . . -62.6(5) ?
C5 C4 C23 C24 . . . . -124.0(4) ?
C3 C4 C23 C24 . . . . 56.8(5) ?
C18 C19 C27 C30 . . . . 125.5(4) ?
C20 C19 C27 C30 . . . . -56.6(5) ?
C18 C19 C27 C28 . . . . 4.7(5) ?
C20 C19 C27 C28 . . . . -177.4(4) ?
C18 C19 C27 C29 . . . . -115.2(4) ?
C20 C19 C27 C29 . . . . 62.7(5) ?

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
O3 H3A O1 . 0.98(5) 2.23(4) 2.935(4) 128.(4) ?
O3 H3A O2 . 0.98(5) 1.95(5) 2.887(4) 158.(4) ?

