# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_BML242
_database_code_depnum_ccdc_archive 'CCDC 1847955'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Co(II)(TBDAP)(Hydroxamate)](NO3)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Co N6 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         547.52

_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                   10.7961(4)
_cell_length_b                   11.0539(5)
_cell_length_c                   13.2535(6)
_cell_angle_alpha                92.008(2)
_cell_angle_beta                 113.595(2)
_cell_angle_gamma                110.629(2)
_cell_volume                     1327.60(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      3.1626
_cell_measurement_theta_max      28.3608
_cell_measurement_temperature    143.(2)

_exptl_crystal_description       PLATE
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578

_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.93
_exptl_special_details           
;
;

_diffrn_ambient_temperature      143.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            34141
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             5211
_reflns_number_gt                4338
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0909
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         5211
_refine_ls_number_parameters     345
_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)+(0.0303P)²+1.7206P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.840
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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
Co Co1 0.34507(3) 0.27420(3) 0.26170(2) 0.01763(9) Uani d . . . 1 . .
O O1 0.22292(16) 0.35441(15) 0.13931(13) 0.0210(3) Uani d . . . 1 . .
C C11 0.6922(3) 0.3641(3) 0.2403(2) 0.0330(6) Uani d . . . 1 . .
H H11A 0.6593 0.412 0.2808 0.05 Uiso calc U . R 1 . .
H H11B 0.7628 0.4273 0.2189 0.05 Uiso calc U . R 1 . .
H H11C 0.7397 0.3131 0.2889 0.05 Uiso calc U . R 1 . .
C C9 0.4912(3) 0.3536(3) 0.0579(2) 0.0357(6) Uani d . . . 1 . .
H H9A 0.4119 0.2962 -0.0137 0.054 Uiso calc U . R 1 . .
H H9B 0.5672 0.4205 0.0438 0.054 Uiso calc U . R 1 . .
H H9C 0.451 0.3973 0.0947 0.054 Uiso calc U . R 1 . .
C C20 0.2279(3) 0.4626(2) 0.4031(2) 0.0242(5) Uani d . . . 1 . .
H H20A 0.3015 0.4938 0.482 0.036 Uiso calc U . R 1 . .
H H20B 0.1624 0.5096 0.3867 0.036 Uiso calc U . R 1 . .
H H20C 0.278 0.4795 0.3544 0.036 Uiso calc U . R 1 . .
N N5 0.4251(2) 0.5358(2) 0.24078(16) 0.0232(4) Uani d . . . 1 . .
O O2 0.48301(17) 0.46227(15) 0.31075(13) 0.0234(3) Uani d . . . 1 . .
C C4 0.0055(3) -0.1068(2) 0.1987(2) 0.0295(6) Uani d . . . 1 . .
H H4 -0.059 -0.1473 0.231 0.035 Uiso calc U . R 1 . .
C C16 0.5741(3) 0.2001(2) 0.5823(2) 0.0247(5) Uani d . . . 1 . .
H H16 0.575 0.2123 0.654 0.03 Uiso calc U . R 1 . .
C C14 0.6617(3) 0.1287(2) 0.4609(2) 0.0255(5) Uani d . . . 1 . .
H H14 0.7255 0.0947 0.4493 0.031 Uiso calc U . R 1 . .
C C10 0.6075(3) 0.1931(3) 0.0696(2) 0.0352(6) Uani d . . . 1 . .
H H10A 0.6453 0.1347 0.1149 0.053 Uiso calc U . R 1 . .
H H10B 0.6852 0.2552 0.0539 0.053 Uiso calc U . R 1 . .
H H10C 0.5228 0.1402 -0.0015 0.053 Uiso calc U . R 1 . .
C C23 0.2946(3) 0.4781(2) 0.15796(19) 0.0225(5) Uani d . . . 1 . .
N N1 0.1982(2) 0.08043(18) 0.19681(15) 0.0200(4) Uani d . . . 1 . .
N N4 0.23257(19) 0.23906(17) 0.38364(15) 0.0167(4) Uani d . . . 1 . .
N N3 0.47301(19) 0.20861(17) 0.38954(15) 0.0170(4) Uani d . . . 1 . .
N N2 0.4485(2) 0.18002(19) 0.17059(16) 0.0220(4) Uani d . . . 1 . .
C C19 0.1371(2) 0.3140(2) 0.38140(19) 0.0208(5) Uani d . . . 1 . .
C C24 0.2289(3) 0.5617(3) 0.0858(2) 0.0356(6) Uani d . . . 1 . .
H H24A 0.1993 0.5275 0.0068 0.053 Uiso calc U . R 1 . .
H H24B 0.3022 0.653 0.1086 0.053 Uiso calc U . R 1 . .
H H24C 0.1424 0.5592 0.095 0.053 Uiso calc U . R 1 . .
C C7 0.1960(3) 0.0131(2) 0.10925(19) 0.0260(5) Uani d . . . 1 . .
C C6 0.0949(3) -0.1157(3) 0.0605(2) 0.0340(6) Uani d . . . 1 . .
H H6 0.093 -0.1631 -0.0017 0.041 Uiso calc U . R 1 . .
C C5 -0.0032(3) -0.1740(2) 0.1042(2) 0.0360(6) Uani d . . . 1 . .
H H5 -0.0771 -0.2606 0.0692 0.043 Uiso calc U . R 1 . .
C C3 0.1116(2) 0.0218(2) 0.24483(19) 0.0208(5) Uani d . . . 1 . .
C C2 0.1445(2) 0.0936(2) 0.35737(19) 0.0212(5) Uani d . . . 1 . .
H H2A 0.0499 0.0781 0.3601 0.025 Uiso calc U . R 1 . .
H H2B 0.1987 0.0547 0.4169 0.025 Uiso calc U . R 1 . .
C C18 0.3640(2) 0.2772(2) 0.49511(18) 0.0201(5) Uani d . . . 1 . .
H H18A 0.3319 0.2406 0.5518 0.024 Uiso calc U . R 1 . .
H H18B 0.4112 0.3746 0.519 0.024 Uiso calc U . R 1 . .
C C17 0.4750(2) 0.2270(2) 0.49015(18) 0.0181(4) Uani d . . . 1 . .
C C15 0.6714(3) 0.1552(2) 0.5675(2) 0.0287(5) Uani d . . . 1 . .
H H15 0.7449 0.1424 0.6304 0.034 Uiso calc U . R 1 . .
C C13 0.5566(2) 0.1531(2) 0.37183(19) 0.0202(5) Uani d . . . 1 . .
C C12 0.5167(3) 0.1045(2) 0.2511(2) 0.0250(5) Uani d . . . 1 . .
H H12A 0.607 0.109 0.2456 0.03 Uiso calc U . R 1 . .
H H12B 0.4471 0.0106 0.2279 0.03 Uiso calc U . R 1 . .
C C8 0.3128(3) 0.0860(3) 0.0728(2) 0.0297(6) Uani d . . . 1 . .
H H8A 0.337 0.0219 0.0385 0.036 Uiso calc U . R 1 . .
H H8B 0.2747 0.1352 0.0153 0.036 Uiso calc U . R 1 . .
C C25 0.5593(3) 0.2704(3) 0.1344(2) 0.0275(5) Uani d . . . 1 . .
C C22 0.0080(2) 0.2705(2) 0.2635(2) 0.0285(5) Uani d . . . 1 . .
H H22A 0.0461 0.2826 0.2071 0.043 Uiso calc U . R 1 . .
H H22B -0.0495 0.324 0.2566 0.043 Uiso calc U . R 1 . .
H H22C -0.0552 0.1772 0.2513 0.043 Uiso calc U . R 1 . .
C C21 0.0799(3) 0.2886(3) 0.4708(2) 0.0329(6) Uani d . . . 1 . .
H H21A 0.0216 0.1939 0.4586 0.049 Uiso calc U . R 1 . .
H H21B 0.0179 0.3374 0.4652 0.049 Uiso calc U . R 1 . .
H H21C 0.1636 0.3183 0.5458 0.049 Uiso calc U . R 1 . .
N N6 0.6876(3) 0.8684(3) 0.2546(2) 0.0473(7) Uani d . . . 1 . .
O O4 0.5562(2) 0.8160(2) 0.2326(2) 0.0532(6) Uani d . . . 1 . .
O O3 0.7365(3) 0.9573(3) 0.2153(4) 0.1067(14) Uani d . . . 1 . .
O O5 0.7915(5) 0.9223(7) 0.3547(5) 0.086(2) Uani d . P . 0.5 . .
O O5* 0.7270(5) 0.7659(4) 0.2641(4) 0.0484(11) Uani d . P . 0.5 . .
H H1A 0.485(4) 0.627(3) 0.249(3) 0.053(9) Uiso 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
Co1 O2 . 1.9777(16) ?
Co1 N3 . 2.0548(17) ?
Co1 N1 . 2.0560(19) ?
Co1 O1 . 2.0901(15) ?
Co1 N4 . 2.3497(18) ?
Co1 N2 . 2.3661(19) ?
O1 C23 . 1.268(3) ?
C11 C25 . 1.530(4) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C9 C25 . 1.536(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C20 C19 . 1.533(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
N5 C23 . 1.295(3) ?
N5 O2 . 1.363(2) ?
N5 H1A . 0.96(3) ?
C4 C5 . 1.386(4) ?
C4 C3 . 1.392(3) ?
C4 H4 . 0.95 ?
C16 C15 . 1.384(3) ?
C16 C17 . 1.389(3) ?
C16 H16 . 0.95 ?
C14 C13 . 1.385(3) ?
C14 C15 . 1.387(4) ?
C14 H14 . 0.95 ?
C10 C25 . 1.536(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C23 C24 . 1.500(3) ?
N1 C3 . 1.333(3) ?
N1 C7 . 1.344(3) ?
N4 C2 . 1.493(3) ?
N4 C18 . 1.494(3) ?
N4 C19 . 1.526(3) ?
N3 C17 . 1.333(3) ?
N3 C13 . 1.340(3) ?
N2 C8 . 1.490(3) ?
N2 C12 . 1.499(3) ?
N2 C25 . 1.519(3) ?
C19 C22 . 1.533(3) ?
C19 C21 . 1.534(3) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C7 C6 . 1.383(4) ?
C7 C8 . 1.508(4) ?
C6 C5 . 1.382(4) ?
C6 H6 . 0.95 ?
C5 H5 . 0.95 ?
C3 C2 . 1.508(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C18 C17 . 1.508(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C15 H15 . 0.95 ?
C13 C12 . 1.503(3) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
N6 O3 . 1.186(4) ?
N6 O4 . 1.229(3) ?
N6 O5 . 1.286(6) ?
N6 O5* . 1.337(4) ?
O3 O5 . 1.802(7) ?
O5 O5* . 1.804(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
O2 Co1 N3 . . 96.45(7) ?
O2 Co1 N1 . . 175.09(7) ?
N3 Co1 N1 . . 87.30(7) ?
O2 Co1 O1 . . 79.78(6) ?
N3 Co1 O1 . . 175.86(7) ?
N1 Co1 O1 . . 96.57(7) ?
O2 Co1 N4 . . 105.33(6) ?
N3 Co1 N4 . . 75.42(7) ?
N1 Co1 N4 . . 78.65(7) ?
O1 Co1 N4 . . 103.82(6) ?
O2 Co1 N2 . . 102.56(7) ?
N3 Co1 N2 . . 78.32(7) ?
N1 Co1 N2 . . 75.04(7) ?
O1 Co1 N2 . . 104.08(6) ?
N4 Co1 N2 . . 143.39(6) ?
C23 O1 Co1 . . 109.57(14) ?
C25 C11 H11A . . 109.5 ?
C25 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C25 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C25 C9 H9A . . 109.5 ?
C25 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C25 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C23 N5 O2 . . 119.0(2) ?
C23 N5 H1A . . 121.(2) ?
O2 N5 H1A . . 119.(2) ?
N5 O2 Co1 . . 110.67(13) ?
C5 C4 C3 . . 118.1(2) ?
C5 C4 H4 . . 121.0 ?
C3 C4 H4 . . 121.0 ?
C15 C16 C17 . . 118.6(2) ?
C15 C16 H16 . . 120.7 ?
C17 C16 H16 . . 120.7 ?
C13 C14 C15 . . 118.3(2) ?
C13 C14 H14 . . 120.8 ?
C15 C14 H14 . . 120.8 ?
C25 C10 H10A . . 109.5 ?
C25 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C25 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O1 C23 N5 . . 120.9(2) ?
O1 C23 C24 . . 120.7(2) ?
N5 C23 C24 . . 118.3(2) ?
C3 N1 C7 . . 121.0(2) ?
C3 N1 Co1 . . 119.87(15) ?
C7 N1 Co1 . . 119.08(16) ?
C2 N4 C18 . . 109.58(17) ?
C2 N4 C19 . . 110.44(16) ?
C18 N4 C19 . . 111.48(17) ?
C2 N4 Co1 . . 105.37(13) ?
C18 N4 Co1 . . 101.02(12) ?
C19 N4 Co1 . . 118.32(13) ?
C17 N3 C13 . . 121.33(19) ?
C17 N3 Co1 . . 118.76(14) ?
C13 N3 Co1 . . 119.87(15) ?
C8 N2 C12 . . 109.58(19) ?
C8 N2 C25 . . 111.99(18) ?
C12 N2 C25 . . 110.39(17) ?
C8 N2 Co1 . . 100.84(13) ?
C12 N2 Co1 . . 104.44(13) ?
C25 N2 Co1 . . 118.88(14) ?
N4 C19 C22 . . 107.46(18) ?
N4 C19 C20 . . 109.38(17) ?
C22 C19 C20 . . 108.97(19) ?
N4 C19 C21 . . 112.48(18) ?
C22 C19 C21 . . 110.4(2) ?
C20 C19 C21 . . 108.12(19) ?
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 ?
N1 C7 C6 . . 120.8(2) ?
N1 C7 C8 . . 115.4(2) ?
C6 C7 C8 . . 123.8(2) ?
C5 C6 C7 . . 118.6(2) ?
C5 C6 H6 . . 120.7 ?
C7 C6 H6 . . 120.7 ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
N1 C3 C4 . . 120.9(2) ?
N1 C3 C2 . . 117.54(19) ?
C4 C3 C2 . . 121.2(2) ?
N4 C2 C3 . . 115.09(18) ?
N4 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
N4 C2 H2B . . 108.5 ?
C3 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
N4 C18 C17 . . 111.54(18) ?
N4 C18 H18A . . 109.3 ?
C17 C18 H18A . . 109.3 ?
N4 C18 H18B . . 109.3 ?
C17 C18 H18B . . 109.3 ?
H18A C18 H18B . . 108.0 ?
N3 C17 C16 . . 120.5(2) ?
N3 C17 C18 . . 115.64(18) ?
C16 C17 C18 . . 123.8(2) ?
C16 C15 C14 . . 120.1(2) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
N3 C13 C14 . . 120.7(2) ?
N3 C13 C12 . . 116.34(19) ?
C14 C13 C12 . . 122.6(2) ?
N2 C12 C13 . . 114.50(18) ?
N2 C12 H12A . . 108.6 ?
C13 C12 H12A . . 108.6 ?
N2 C12 H12B . . 108.6 ?
C13 C12 H12B . . 108.6 ?
H12A C12 H12B . . 107.6 ?
N2 C8 C7 . . 110.61(19) ?
N2 C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
N2 C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
N2 C25 C11 . . 107.78(19) ?
N2 C25 C9 . . 109.86(19) ?
C11 C25 C9 . . 108.2(2) ?
N2 C25 C10 . . 112.3(2) ?
C11 C25 C10 . . 110.6(2) ?
C9 C25 C10 . . 108.0(2) ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O3 N6 O4 . . 123.3(3) ?
O3 N6 O5 . . 93.5(4) ?
O4 N6 O5 . . 123.8(3) ?
O3 N6 O5* . . 122.6(3) ?
O4 N6 O5* . . 102.4(3) ?
O5 N6 O5* . . 86.8(4) ?
N6 O3 O5 . . 45.4(3) ?
N6 O5 O3 . . 41.1(2) ?
N6 O5 O5* . . 47.7(3) ?
O3 O5 O5* . . 75.8(3) ?
N6 O5* O5 . . 45.4(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
C23 N5 O2 Co1 . . . . 1.4(2) ?
Co1 O1 C23 N5 . . . . 1.9(3) ?
Co1 O1 C23 C24 . . . . -176.92(18) ?
O2 N5 C23 O1 . . . . -2.3(3) ?
O2 N5 C23 C24 . . . . 176.5(2) ?
C2 N4 C19 C22 . . . . -59.2(2) ?
C18 N4 C19 C22 . . . . 178.73(18) ?
Co1 N4 C19 C22 . . . . 62.3(2) ?
C2 N4 C19 C20 . . . . -177.34(18) ?
C18 N4 C19 C20 . . . . 60.6(2) ?
Co1 N4 C19 C20 . . . . -55.9(2) ?
C2 N4 C19 C21 . . . . 62.5(2) ?
C18 N4 C19 C21 . . . . -59.6(2) ?
Co1 N4 C19 C21 . . . . -176.03(15) ?
C3 N1 C7 C6 . . . . 5.5(3) ?
Co1 N1 C7 C6 . . . . -177.43(17) ?
C3 N1 C7 C8 . . . . -172.43(19) ?
Co1 N1 C7 C8 . . . . 4.6(3) ?
N1 C7 C6 C5 . . . . -0.4(4) ?
C8 C7 C6 C5 . . . . 177.4(2) ?
C7 C6 C5 C4 . . . . -3.5(4) ?
C3 C4 C5 C6 . . . . 2.5(4) ?
C7 N1 C3 C4 . . . . -6.7(3) ?
Co1 N1 C3 C4 . . . . 176.30(16) ?
C7 N1 C3 C2 . . . . 166.34(19) ?
Co1 N1 C3 C2 . . . . -10.7(2) ?
C5 C4 C3 N1 . . . . 2.7(3) ?
C5 C4 C3 C2 . . . . -170.1(2) ?
C18 N4 C2 C3 . . . . -126.84(19) ?
C19 N4 C2 C3 . . . . 110.0(2) ?
Co1 N4 C2 C3 . . . . -18.9(2) ?
N1 C3 C2 N4 . . . . 21.0(3) ?
C4 C3 C2 N4 . . . . -165.94(19) ?
C2 N4 C18 C17 . . . . 69.9(2) ?
C19 N4 C18 C17 . . . . -167.53(17) ?
Co1 N4 C18 C17 . . . . -40.95(18) ?
C13 N3 C17 C16 . . . . 6.0(3) ?
Co1 N3 C17 C16 . . . . -171.52(16) ?
C13 N3 C17 C18 . . . . -173.82(19) ?
Co1 N3 C17 C18 . . . . 8.7(2) ?
C15 C16 C17 N3 . . . . 0.6(3) ?
C15 C16 C17 C18 . . . . -179.6(2) ?
N4 C18 C17 N3 . . . . 26.3(3) ?
N4 C18 C17 C16 . . . . -153.5(2) ?
C17 C16 C15 C14 . . . . -4.7(4) ?
C13 C14 C15 C16 . . . . 2.3(4) ?
C17 N3 C13 C14 . . . . -8.4(3) ?
Co1 N3 C13 C14 . . . . 169.03(17) ?
C17 N3 C13 C12 . . . . 164.2(2) ?
Co1 N3 C13 C12 . . . . -18.3(3) ?
C15 C14 C13 N3 . . . . 4.2(3) ?
C15 C14 C13 C12 . . . . -168.0(2) ?
C8 N2 C12 C13 . . . . -131.5(2) ?
C25 N2 C12 C13 . . . . 104.7(2) ?
Co1 N2 C12 C13 . . . . -24.2(2) ?
N3 C13 C12 N2 . . . . 29.8(3) ?
C14 C13 C12 N2 . . . . -157.7(2) ?
C12 N2 C8 C7 . . . . 66.1(2) ?
C25 N2 C8 C7 . . . . -171.01(18) ?
Co1 N2 C8 C7 . . . . -43.6(2) ?
N1 C7 C8 N2 . . . . 30.8(3) ?
C6 C7 C8 N2 . . . . -147.1(2) ?
C8 N2 C25 C11 . . . . 178.90(19) ?
C12 N2 C25 C11 . . . . -58.7(2) ?
Co1 N2 C25 C11 . . . . 61.9(2) ?
C8 N2 C25 C9 . . . . 61.2(3) ?
C12 N2 C25 C9 . . . . -176.4(2) ?
Co1 N2 C25 C9 . . . . -55.8(2) ?
C8 N2 C25 C10 . . . . -59.1(3) ?
C12 N2 C25 C10 . . . . 63.3(3) ?
Co1 N2 C25 C10 . . . . -176.08(16) ?
O4 N6 O3 O5 . . . . 135.0(5) ?
O5* N6 O3 O5 . . . . -88.5(5) ?
O4 N6 O5 O3 . . . . -134.7(5) ?
O5* N6 O5 O3 . . . . 122.5(3) ?
O3 N6 O5 O5* . . . . -122.5(3) ?
O4 N6 O5 O5* . . . . 102.8(4) ?
N6 O3 O5 O5* . . . . 40.1(3) ?
O3 N6 O5* O5 . . . . 92.1(5) ?
O4 N6 O5* O5 . . . . -124.0(3) ?
O3 O5 O5* N6 . . . . -34.9(2) ?

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
N5 H1A O5* . 0.96(3) 2.44(3) 3.238(5) 141.(3) ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C4 H4 O5* 1_445 0.95 2.39 3.311(5) 162.4 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C9 H9C O1 . 0.98 2.65 3.474(3) 142.5 ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
N5 H1A O5* . 0.96(3) 2.44(3) 3.238(5) 141.(3) ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C4 H4 O5* 1_445 0.95 2.39 3.311(5) 162.4 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C9 H9C O1 . 0.98 2.65 3.474(3) 142.5 ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
N5 H1A O5* . 0.96(3) 2.44(3) 3.238(5) 141.(3) ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C4 H4 O5* 1_445 0.95 2.39 3.311(5) 162.4 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C9 H9C O1 . 0.98 2.65 3.474(3) 142.5 ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C4 H4 O5 1_445 0.95 2.96 3.744(7) 140.2 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
C9 H9C O1 . 0.98 2.65 3.474(3) 142.5 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C4 H4 O5* 1_445 0.95 2.39 3.311(5) 162.4 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C14 H14 O5 1_545 0.95 2.69 3.572(8) 155.4 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
N5 H1A O5* . 0.96(3) 2.44(3) 3.238(5) 141.(3) ?
C11 H11A O2 . 0.98 2.33 3.240(3) 154.2 ?
C9 H9C O1 . 0.98 2.65 3.474(3) 142.5 ?
C9 H9C N5 . 0.98 2.59 3.535(3) 162.5 ?
C20 H20C N5 . 0.98 2.54 3.519(3) 175.7 ?
C20 H20C O2 . 0.98 2.57 3.433(3) 147.5 ?
C4 H4 O5* 1_445 0.95 2.39 3.311(5) 162.4 ?
C16 H16 O4 2_666 0.95 2.41 3.262(3) 149.7 ?
C24 H24B O4 . 0.98 2.48 3.360(3) 148.6 ?
C18 H18A O5 2_666 0.99 2.52 3.467(6) 160.5 ?
C18 H18B O2 2_666 0.99 2.42 3.220(3) 137.8 ?
C12 H12A O3 1_545 0.99 2.64 3.474(4) 141.7 ?
C22 H22A O1 . 0.98 2.33 3.256(3) 156.9 ?
C22 H22C O3 1_445 0.98 2.53 3.490(4) 166.5 ?
N5 H1A O4 . 0.96(3) 2.01(3) 2.944(3) 163.(3) ?
N5 H1A O5* . 0.96(3) 2.44(3) 3.238(5) 141.(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_BML420
_database_code_depnum_ccdc_archive 'CCDC 1864483'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            '[Zn(Me3-TACN)(CH3C(O)NHO)](NO3)'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H49 B N4 O3 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         661.97

_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                   11.260(18)
_cell_length_b                   11.588(19)
_cell_length_c                   14.33(2)
_cell_angle_alpha                69.62(6)
_cell_angle_beta                 75.44(3)
_cell_angle_gamma                80.18(7)
_cell_volume                     1689.(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      3.0824
_cell_measurement_theta_max      27.8413
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       Cubic
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704

_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'

_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            50708
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8332
_reflns_number_gt                5950
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1364
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.825
_refine_ls_number_reflns         8332
_refine_ls_number_parameters     415
_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)+(0.1000P)²+0.8190P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.290
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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
Zn Zn1 0.69352(2) 0.57673(2) 0.34413(2) 0.01817(10) Uani d . . . 1 . .
C C1 0.8186(2) 0.3851(2) 0.47507(19) 0.0236(5) Uani d . . . 1 . .
N N1 0.7216(2) 0.3358(2) 0.47603(17) 0.0259(5) Uani d . . . 1 . .
H H15 0.7141 0.2568 0.5093 0.031 Uiso calc U . R 1 . .
O O1 0.83108(16) 0.49895(16) 0.42899(14) 0.0249(4) Uani d . . . 1 . .
O O2 0.63094(16) 0.40621(16) 0.42543(14) 0.0248(4) Uani d . . . 1 . .
C C2 0.9131(3) 0.3017(3) 0.5311(2) 0.0383(7) Uani d . . . 1 . .
H H47 0.9913 0.297 0.4828 0.057 Uiso calc U . R 1 . .
H H48 0.8848 0.2189 0.565 0.057 Uiso calc U . R 1 . .
H H46 0.9251 0.3348 0.582 0.057 Uiso calc U . R 1 . .
N N2 0.79529(19) 0.51378(19) 0.21057(16) 0.0231(5) Uani d . . . 1 . .
O O3 0.58441(17) 0.66051(17) 0.45938(14) 0.0228(4) Uani d . . . 1 . .
C C3 0.8692(3) 0.3930(3) 0.2367(2) 0.0333(6) Uani d . . . 1 . .
H H38 0.8174 0.3308 0.2883 0.05 Uiso calc U . R 1 . .
H H36 0.9386 0.4 0.2636 0.05 Uiso calc U . R 1 . .
H H37 0.9005 0.3681 0.1756 0.05 Uiso calc U . R 1 . .
C C37 0.5062(2) 0.8841(2) 0.91886(19) 0.0212(5) Uani d . . . 1 . .
H H19 0.568 0.9063 0.9423 0.025 Uiso calc U . R 1 . .
C C36 0.3861(2) 0.8826(2) 0.97607(19) 0.0243(5) Uani d . . . 1 . .
H H20 0.3679 0.9027 1.0373 0.029 Uiso calc U . R 1 . .
N N3 0.56318(19) 0.6586(2) 0.24443(17) 0.0236(5) Uani d . . . 1 . .
C C6 0.4362(2) 0.6267(3) 0.2946(2) 0.0349(7) Uani d . . . 1 . .
H H26 0.414 0.6417 0.3603 0.052 Uiso calc U . R 1 . .
H H27 0.4309 0.5393 0.3054 0.052 Uiso calc U . R 1 . .
H H28 0.3793 0.678 0.2513 0.052 Uiso calc U . R 1 . .
C C28 0.9494(2) 0.8475(3) 0.9021(2) 0.0283(6) Uani d . . . 1 . .
H H18 1.0057 0.7903 0.939 0.034 Uiso calc U . R 1 . .
C C27 0.8644(2) 0.8045(2) 0.86900(19) 0.0241(5) Uani d . . . 1 . .
H H14 0.8641 0.7178 0.8846 0.029 Uiso calc U . R 1 . .
C C26 0.7796(2) 0.8835(2) 0.81387(18) 0.0185(5) Uani d . . . 1 . .
C C9 0.8149(3) 0.8093(3) 0.3124(2) 0.0336(6) Uani d . . . 1 . .
H H43 0.8682 0.874 0.2674 0.05 Uiso calc U . R 1 . .
H H44 0.8581 0.7509 0.3639 0.05 Uiso calc U . R 1 . .
H H42 0.7392 0.8469 0.346 0.05 Uiso calc U . R 1 . .
N N4 0.7834(2) 0.74308(19) 0.25192(17) 0.0237(5) Uani d . . . 1 . .
C C4 0.6925(3) 0.5038(3) 0.1675(2) 0.0295(6) Uani d . . . 1 . .
H H39 0.6473 0.4322 0.2142 0.035 Uiso calc U . R 1 . .
H H4 0.7263 0.4885 0.1017 0.035 Uiso calc U . R 1 . .
C C5 0.6033(3) 0.6195(3) 0.1511(2) 0.0301(6) Uani d . . . 1 . .
H H5 0.6434 0.6874 0.0939 0.036 Uiso calc U . R 1 . .
H H29 0.5301 0.6038 0.1325 0.036 Uiso calc U . R 1 . .
C C29 0.9521(2) 0.9728(3) 0.8816(2) 0.0275(6) Uani d . . . 1 . .
H H15A 1.0096 1.0024 0.9044 0.033 Uiso calc U . R 1 . .
C C13 0.7538(3) 1.0573(2) 0.4319(2) 0.0298(6) Uani d . . . 1 . .
H H2 0.7693 1.1 0.3608 0.036 Uiso calc U . R 1 . .
C C7 0.5704(3) 0.7926(2) 0.2204(2) 0.0304(6) Uani d . . . 1 . .
H H40 0.5328 0.8165 0.2821 0.036 Uiso calc U . R 1 . .
H H41 0.5226 0.8395 0.1674 0.036 Uiso calc U . R 1 . .
C C12 0.6348(3) 0.6855(3) 0.5325(2) 0.0312(6) Uani d . . . 1 . .
H H21 0.7129 0.6344 0.5401 0.047 Uiso calc U . R 1 . .
H H23 0.5766 0.666 0.5983 0.047 Uiso calc U . R 1 . .
H H22 0.6493 0.7731 0.509 0.047 Uiso calc U . R 1 . .
C C8 0.7024(3) 0.8269(2) 0.1829(2) 0.0324(6) Uani d . . . 1 . .
H H25 0.734 0.8214 0.1134 0.039 Uiso calc U . R 1 . .
H H24 0.7045 0.9133 0.1796 0.039 Uiso calc U . R 1 . .
C C10 0.8987(3) 0.6949(3) 0.1944(2) 0.0309(6) Uani d . . . 1 . .
H H34 0.9534 0.648 0.2421 0.037 Uiso calc U . R 1 . .
H H35 0.942 0.7655 0.1435 0.037 Uiso calc U . R 1 . .
C C35 0.2931(2) 0.8519(2) 0.94391(19) 0.0239(5) Uani d . . . 1 . .
H H3 0.211 0.8509 0.9825 0.029 Uiso calc U . R 1 . .
C C34 0.3222(2) 0.8223(2) 0.8539(2) 0.0249(5) Uani d . . . 1 . .
H H5A 0.2593 0.8019 0.8303 0.03 Uiso calc U . R 1 . .
C C20 0.7147(2) 0.6882(2) 0.78414(19) 0.0196(5) Uani d . . . 1 . .
C C11 0.8760(3) 0.6117(3) 0.1401(2) 0.0305(6) Uani d . . . 1 . .
H H11 0.8365 0.6621 0.0825 0.037 Uiso calc U . R 1 . .
H H33 0.9558 0.5724 0.1122 0.037 Uiso calc U . R 1 . .
C C33 0.4431(2) 0.8226(2) 0.7983(2) 0.0238(5) Uani d . . . 1 . .
H H4A 0.4609 0.8007 0.7378 0.029 Uiso calc U . R 1 . .
B B1 0.6830(2) 0.8385(3) 0.7668(2) 0.0183(5) Uani d . . . 1 . .
C C32 0.5401(2) 0.8543(2) 0.82823(18) 0.0187(5) Uani d . . . 1 . .
C C14 0.8486(3) 0.9877(2) 0.4790(2) 0.0286(6) Uani d . . . 1 . .
H H12 0.9303 0.9842 0.4401 0.034 Uiso calc U . R 1 . .
C C15 0.8244(2) 0.9230(2) 0.5828(2) 0.0249(5) Uani d . . . 1 . .
H H13 0.8912 0.8782 0.6134 0.03 Uiso calc U . R 1 . .
C C16 0.7046(2) 0.9211(2) 0.64475(19) 0.0189(5) Uani d . . . 1 . .
C C17 0.6127(2) 0.9961(2) 0.5951(2) 0.0224(5) Uani d . . . 1 . .
H H10 0.5311 1.0019 0.6336 0.027 Uiso calc U . R 1 . .
C C21 0.7926(2) 0.6358(2) 0.7134(2) 0.0246(5) Uani d . . . 1 . .
H H9 0.8257 0.6893 0.6479 0.029 Uiso calc U . R 1 . .
C C22 0.8240(3) 0.5087(3) 0.7348(2) 0.0319(6) Uani d . . . 1 . .
H H6 0.8775 0.4778 0.6843 0.038 Uiso calc U . R 1 . .
C C18 0.6364(3) 1.0629(2) 0.4909(2) 0.0284(6) Uani d . . . 1 . .
H H11A 0.5712 1.1125 0.4604 0.034 Uiso calc U . R 1 . .
C C23 0.7775(3) 0.4280(2) 0.8287(2) 0.0326(7) Uani d . . . 1 . .
H H23A 0.7997 0.3416 0.8438 0.039 Uiso calc U . R 1 . .
C C30 0.8690(2) 1.0548(3) 0.8271(2) 0.0291(6) Uani d . . . 1 . .
H H17 0.8695 1.1413 0.8122 0.035 Uiso calc U . R 1 . .
C C24 0.6983(3) 0.4742(2) 0.9006(2) 0.0312(6) Uani d . . . 1 . .
H H7 0.6649 0.4194 0.9655 0.037 Uiso calc U . R 1 . .
C C31 0.7853(2) 1.0106(2) 0.7945(2) 0.0248(6) Uani d . . . 1 . .
H H16 0.7295 1.0684 0.7574 0.03 Uiso calc U . R 1 . .
C C25 0.6674(3) 0.6012(2) 0.8783(2) 0.0272(6) Uani d . . . 1 . .
H H8 0.6118 0.6306 0.9289 0.033 Uiso calc U . R 1 . .
H H2A 0.519(4) 0.633(4) 0.490(3) 0.058(12) Uiso 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
Zn1 O2 . 2.053(3) ?
Zn1 O1 . 2.097(3) ?
Zn1 N4 . 2.169(4) ?
Zn1 N3 . 2.175(3) ?
Zn1 O3 . 2.206(3) ?
Zn1 N2 . 2.256(3) ?
C1 O1 . 1.267(4) ?
C1 N1 . 1.312(4) ?
C1 C2 . 1.500(4) ?
N1 O2 . 1.382(3) ?
N1 H15 . 0.88 ?
C2 H47 . 0.98 ?
C2 H48 . 0.98 ?
C2 H46 . 0.98 ?
N2 C3 . 1.478(4) ?
N2 C4 . 1.480(4) ?
N2 C11 . 1.491(4) ?
O3 C12 . 1.439(3) ?
O3 H2A . 0.81(4) ?
C3 H38 . 0.98 ?
C3 H36 . 0.98 ?
C3 H37 . 0.98 ?
C37 C36 . 1.394(4) ?
C37 C32 . 1.403(4) ?
C37 H19 . 0.95 ?
C36 C35 . 1.386(4) ?
C36 H20 . 0.95 ?
N3 C6 . 1.475(4) ?
N3 C7 . 1.481(4) ?
N3 C5 . 1.498(4) ?
C6 H26 . 0.98 ?
C6 H27 . 0.98 ?
C6 H28 . 0.98 ?
C28 C29 . 1.382(5) ?
C28 C27 . 1.395(4) ?
C28 H18 . 0.95 ?
C27 C26 . 1.397(4) ?
C27 H14 . 0.95 ?
C26 C31 . 1.410(4) ?
C26 B1 . 1.647(4) ?
C9 N4 . 1.475(4) ?
C9 H43 . 0.98 ?
C9 H44 . 0.98 ?
C9 H42 . 0.98 ?
N4 C10 . 1.488(4) ?
N4 C8 . 1.494(4) ?
C4 C5 . 1.517(4) ?
C4 H39 . 0.99 ?
C4 H4 . 0.99 ?
C5 H5 . 0.99 ?
C5 H29 . 0.99 ?
C29 C30 . 1.392(4) ?
C29 H15A . 0.95 ?
C13 C18 . 1.383(4) ?
C13 C14 . 1.391(4) ?
C13 H2 . 0.95 ?
C7 C8 . 1.519(5) ?
C7 H40 . 0.99 ?
C7 H41 . 0.99 ?
C12 H21 . 0.98 ?
C12 H23 . 0.98 ?
C12 H22 . 0.98 ?
C8 H25 . 0.99 ?
C8 H24 . 0.99 ?
C10 C11 . 1.518(4) ?
C10 H34 . 0.99 ?
C10 H35 . 0.99 ?
C35 C34 . 1.395(4) ?
C35 H3 . 0.95 ?
C34 C33 . 1.394(4) ?
C34 H5A . 0.95 ?
C20 C21 . 1.402(4) ?
C20 C25 . 1.413(4) ?
C20 B1 . 1.660(4) ?
C11 H11 . 0.99 ?
C11 H33 . 0.99 ?
C33 C32 . 1.413(4) ?
C33 H4A . 0.95 ?
B1 C32 . 1.642(4) ?
B1 C16 . 1.653(4) ?
C14 C15 . 1.392(4) ?
C14 H12 . 0.95 ?
C15 C16 . 1.415(4) ?
C15 H13 . 0.95 ?
C16 C17 . 1.403(4) ?
C17 C18 . 1.401(4) ?
C17 H10 . 0.95 ?
C21 C22 . 1.397(4) ?
C21 H9 . 0.95 ?
C22 C23 . 1.376(5) ?
C22 H6 . 0.95 ?
C18 H11A . 0.95 ?
C23 C24 . 1.380(4) ?
C23 H23A . 0.95 ?
C30 C31 . 1.386(4) ?
C30 H17 . 0.95 ?
C24 C25 . 1.393(4) ?
C24 H7 . 0.95 ?
C31 H16 . 0.95 ?
C25 H8 . 0.95 ?

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
O2 Zn1 O1 . . 80.27(11) ?
O2 Zn1 N4 . . 172.14(8) ?
O1 Zn1 N4 . . 95.01(12) ?
O2 Zn1 N3 . . 102.05(12) ?
O1 Zn1 N3 . . 175.08(8) ?
N4 Zn1 N3 . . 82.19(13) ?
O2 Zn1 O3 . . 92.87(13) ?
O1 Zn1 O3 . . 92.05(13) ?
N4 Zn1 O3 . . 93.58(13) ?
N3 Zn1 O3 . . 92.17(13) ?
O2 Zn1 N2 . . 92.45(13) ?
O1 Zn1 N2 . . 94.43(13) ?
N4 Zn1 N2 . . 81.59(13) ?
N3 Zn1 N2 . . 81.19(13) ?
O3 Zn1 N2 . . 172.23(7) ?
O1 C1 N1 . . 121.0(2) ?
O1 C1 C2 . . 121.6(3) ?
N1 C1 C2 . . 117.4(3) ?
C1 N1 O2 . . 120.8(2) ?
C1 N1 H15 . . 119.6 ?
O2 N1 H15 . . 119.6 ?
C1 O1 Zn1 . . 109.71(18) ?
N1 O2 Zn1 . . 107.08(17) ?
C1 C2 H47 . . 109.5 ?
C1 C2 H48 . . 109.5 ?
H47 C2 H48 . . 109.5 ?
C1 C2 H46 . . 109.5 ?
H47 C2 H46 . . 109.5 ?
H48 C2 H46 . . 109.5 ?
C3 N2 C4 . . 109.4(2) ?
C3 N2 C11 . . 109.9(2) ?
C4 N2 C11 . . 112.7(2) ?
C3 N2 Zn1 . . 115.31(18) ?
C4 N2 Zn1 . . 101.61(18) ?
C11 N2 Zn1 . . 107.76(18) ?
C12 O3 Zn1 . . 124.11(19) ?
C12 O3 H2A . . 106.(3) ?
Zn1 O3 H2A . . 116.(3) ?
N2 C3 H38 . . 109.5 ?
N2 C3 H36 . . 109.5 ?
H38 C3 H36 . . 109.5 ?
N2 C3 H37 . . 109.5 ?
H38 C3 H37 . . 109.5 ?
H36 C3 H37 . . 109.5 ?
C36 C37 C32 . . 123.1(2) ?
C36 C37 H19 . . 118.5 ?
C32 C37 H19 . . 118.5 ?
C35 C36 C37 . . 120.2(3) ?
C35 C36 H20 . . 119.9 ?
C37 C36 H20 . . 119.9 ?
C6 N3 C7 . . 110.1(2) ?
C6 N3 C5 . . 109.5(2) ?
C7 N3 C5 . . 111.9(2) ?
C6 N3 Zn1 . . 113.0(2) ?
C7 N3 Zn1 . . 102.23(17) ?
C5 N3 Zn1 . . 110.06(18) ?
N3 C6 H26 . . 109.5 ?
N3 C6 H27 . . 109.5 ?
H26 C6 H27 . . 109.5 ?
N3 C6 H28 . . 109.5 ?
H26 C6 H28 . . 109.5 ?
H27 C6 H28 . . 109.5 ?
C29 C28 C27 . . 120.4(3) ?
C29 C28 H18 . . 119.8 ?
C27 C28 H18 . . 119.8 ?
C28 C27 C26 . . 122.7(3) ?
C28 C27 H14 . . 118.6 ?
C26 C27 H14 . . 118.6 ?
C27 C26 C31 . . 115.1(2) ?
C27 C26 B1 . . 124.8(2) ?
C31 C26 B1 . . 119.9(2) ?
N4 C9 H43 . . 109.5 ?
N4 C9 H44 . . 109.5 ?
H43 C9 H44 . . 109.5 ?
N4 C9 H42 . . 109.5 ?
H43 C9 H42 . . 109.5 ?
H44 C9 H42 . . 109.5 ?
C9 N4 C10 . . 109.3(2) ?
C9 N4 C8 . . 110.0(2) ?
C10 N4 C8 . . 111.9(2) ?
C9 N4 Zn1 . . 113.5(2) ?
C10 N4 Zn1 . . 102.89(19) ?
C8 N4 Zn1 . . 109.18(19) ?
N2 C4 C5 . . 112.3(2) ?
N2 C4 H39 . . 109.1 ?
C5 C4 H39 . . 109.1 ?
N2 C4 H4 . . 109.1 ?
C5 C4 H4 . . 109.1 ?
H39 C4 H4 . . 107.9 ?
N3 C5 C4 . . 111.8(2) ?
N3 C5 H5 . . 109.3 ?
C4 C5 H5 . . 109.3 ?
N3 C5 H29 . . 109.3 ?
C4 C5 H29 . . 109.3 ?
H5 C5 H29 . . 107.9 ?
C28 C29 C30 . . 118.7(3) ?
C28 C29 H15A . . 120.6 ?
C30 C29 H15A . . 120.6 ?
C18 C13 C14 . . 118.6(3) ?
C18 C13 H2 . . 120.7 ?
C14 C13 H2 . . 120.7 ?
N3 C7 C8 . . 112.1(2) ?
N3 C7 H40 . . 109.2 ?
C8 C7 H40 . . 109.2 ?
N3 C7 H41 . . 109.2 ?
C8 C7 H41 . . 109.2 ?
H40 C7 H41 . . 107.9 ?
O3 C12 H21 . . 109.5 ?
O3 C12 H23 . . 109.5 ?
H21 C12 H23 . . 109.5 ?
O3 C12 H22 . . 109.5 ?
H21 C12 H22 . . 109.5 ?
H23 C12 H22 . . 109.5 ?
N4 C8 C7 . . 111.1(2) ?
N4 C8 H25 . . 109.4 ?
C7 C8 H25 . . 109.4 ?
N4 C8 H24 . . 109.4 ?
C7 C8 H24 . . 109.4 ?
H25 C8 H24 . . 108.0 ?
N4 C10 C11 . . 113.0(2) ?
N4 C10 H34 . . 109.0 ?
C11 C10 H34 . . 109.0 ?
N4 C10 H35 . . 109.0 ?
C11 C10 H35 . . 109.0 ?
H34 C10 H35 . . 107.8 ?
C36 C35 C34 . . 118.8(2) ?
C36 C35 H3 . . 120.6 ?
C34 C35 H3 . . 120.6 ?
C33 C34 C35 . . 120.2(2) ?
C33 C34 H5A . . 119.9 ?
C35 C34 H5A . . 119.9 ?
C21 C20 C25 . . 114.3(3) ?
C21 C20 B1 . . 125.4(2) ?
C25 C20 B1 . . 120.2(2) ?
N2 C11 C10 . . 111.3(2) ?
N2 C11 H11 . . 109.4 ?
C10 C11 H11 . . 109.4 ?
N2 C11 H33 . . 109.4 ?
C10 C11 H33 . . 109.4 ?
H11 C11 H33 . . 108.0 ?
C34 C33 C32 . . 122.6(3) ?
C34 C33 H4A . . 118.7 ?
C32 C33 H4A . . 118.7 ?
C32 B1 C26 . . 111.7(2) ?
C32 B1 C16 . . 113.1(2) ?
C26 B1 C16 . . 105.9(2) ?
C32 B1 C20 . . 105.4(2) ?
C26 B1 C20 . . 108.8(2) ?
C16 B1 C20 . . 111.9(2) ?
C37 C32 C33 . . 115.1(2) ?
C37 C32 B1 . . 124.1(2) ?
C33 C32 B1 . . 120.4(2) ?
C13 C14 C15 . . 120.2(3) ?
C13 C14 H12 . . 119.9 ?
C15 C14 H12 . . 119.9 ?
C14 C15 C16 . . 122.9(3) ?
C14 C15 H13 . . 118.5 ?
C16 C15 H13 . . 118.5 ?
C17 C16 C15 . . 114.8(3) ?
C17 C16 B1 . . 125.2(2) ?
C15 C16 B1 . . 119.9(2) ?
C18 C17 C16 . . 122.6(3) ?
C18 C17 H10 . . 118.7 ?
C16 C17 H10 . . 118.7 ?
C22 C21 C20 . . 123.1(3) ?
C22 C21 H9 . . 118.4 ?
C20 C21 H9 . . 118.4 ?
C23 C22 C21 . . 120.2(3) ?
C23 C22 H6 . . 119.9 ?
C21 C22 H6 . . 119.9 ?
C13 C18 C17 . . 120.7(3) ?
C13 C18 H11A . . 119.7 ?
C17 C18 H11A . . 119.7 ?
C22 C23 C24 . . 119.1(3) ?
C22 C23 H23A . . 120.4 ?
C24 C23 H23A . . 120.4 ?
C31 C30 C29 . . 120.1(3) ?
C31 C30 H17 . . 119.9 ?
C29 C30 H17 . . 119.9 ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H7 . . 120.0 ?
C25 C24 H7 . . 120.0 ?
C30 C31 C26 . . 122.9(3) ?
C30 C31 H16 . . 118.6 ?
C26 C31 H16 . . 118.6 ?
C24 C25 C20 . . 123.1(3) ?
C24 C25 H8 . . 118.5 ?
C20 C25 H8 . . 118.5 ?

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
O1 C1 N1 O2 . . . . 1.0(4) ?
C2 C1 N1 O2 . . . . -179.4(2) ?
N1 C1 O1 Zn1 . . . . -8.3(3) ?
C2 C1 O1 Zn1 . . . . 172.1(2) ?
C1 N1 O2 Zn1 . . . . 7.0(3) ?
C32 C37 C36 C35 . . . . -0.6(4) ?
C29 C28 C27 C26 . . . . 0.5(4) ?
C28 C27 C26 C31 . . . . -0.4(4) ?
C28 C27 C26 B1 . . . . 176.1(2) ?
C3 N2 C4 C5 . . . . 172.8(2) ?
C11 N2 C4 C5 . . . . -64.6(3) ?
Zn1 N2 C4 C5 . . . . 50.5(2) ?
C6 N3 C5 C4 . . . . -104.8(3) ?
C7 N3 C5 C4 . . . . 132.9(3) ?
Zn1 N3 C5 C4 . . . . 20.0(3) ?
N2 C4 C5 N3 . . . . -50.3(3) ?
C27 C28 C29 C30 . . . . -0.3(4) ?
C6 N3 C7 C8 . . . . 171.6(2) ?
C5 N3 C7 C8 . . . . -66.4(3) ?
Zn1 N3 C7 C8 . . . . 51.3(3) ?
C9 N4 C8 C7 . . . . -106.7(3) ?
C10 N4 C8 C7 . . . . 131.7(2) ?
Zn1 N4 C8 C7 . . . . 18.4(3) ?
N3 C7 C8 N4 . . . . -49.0(3) ?
C9 N4 C10 C11 . . . . 172.8(2) ?
C8 N4 C10 C11 . . . . -65.1(3) ?
Zn1 N4 C10 C11 . . . . 52.0(3) ?
C37 C36 C35 C34 . . . . 0.2(4) ?
C36 C35 C34 C33 . . . . 0.6(4) ?
C3 N2 C11 C10 . . . . -106.5(3) ?
C4 N2 C11 C10 . . . . 131.2(3) ?
Zn1 N2 C11 C10 . . . . 19.9(3) ?
N4 C10 C11 N2 . . . . -50.5(3) ?
C35 C34 C33 C32 . . . . -1.1(4) ?
C27 C26 B1 C32 . . . . 109.4(3) ?
C31 C26 B1 C32 . . . . -74.3(3) ?
C27 C26 B1 C16 . . . . -127.0(3) ?
C31 C26 B1 C16 . . . . 49.3(3) ?
C27 C26 B1 C20 . . . . -6.5(3) ?
C31 C26 B1 C20 . . . . 169.8(2) ?
C21 C20 B1 C32 . . . . 146.7(2) ?
C25 C20 B1 C32 . . . . -37.0(3) ?
C21 C20 B1 C26 . . . . -93.3(3) ?
C25 C20 B1 C26 . . . . 82.9(3) ?
C21 C20 B1 C16 . . . . 23.4(3) ?
C25 C20 B1 C16 . . . . -160.4(2) ?
C36 C37 C32 C33 . . . . 0.2(3) ?
C36 C37 C32 B1 . . . . -172.1(2) ?
C34 C33 C32 C37 . . . . 0.7(4) ?
C34 C33 C32 B1 . . . . 173.3(2) ?
C26 B1 C32 C37 . . . . -9.1(3) ?
C16 B1 C32 C37 . . . . -128.6(3) ?
C20 B1 C32 C37 . . . . 108.8(3) ?
C26 B1 C32 C33 . . . . 178.9(2) ?
C16 B1 C32 C33 . . . . 59.5(3) ?
C20 B1 C32 C33 . . . . -63.1(3) ?
C18 C13 C14 C15 . . . . 1.5(4) ?
C13 C14 C15 C16 . . . . 1.8(4) ?
C14 C15 C16 C17 . . . . -4.0(4) ?
C14 C15 C16 B1 . . . . 178.2(2) ?
C32 B1 C16 C17 . . . . -1.2(3) ?
C26 B1 C16 C17 . . . . -123.9(3) ?
C20 B1 C16 C17 . . . . 117.7(3) ?
C32 B1 C16 C15 . . . . 176.3(2) ?
C26 B1 C16 C15 . . . . 53.6(3) ?
C20 B1 C16 C15 . . . . -64.8(3) ?
C15 C16 C17 C18 . . . . 3.1(3) ?
B1 C16 C17 C18 . . . . -179.2(2) ?
C25 C20 C21 C22 . . . . -1.7(4) ?
B1 C20 C21 C22 . . . . 174.8(2) ?
C20 C21 C22 C23 . . . . 0.3(4) ?
C14 C13 C18 C17 . . . . -2.4(4) ?
C16 C17 C18 C13 . . . . 0.0(4) ?
C21 C22 C23 C24 . . . . 1.0(4) ?
C28 C29 C30 C31 . . . . 0.1(4) ?
C22 C23 C24 C25 . . . . -0.7(4) ?
C29 C30 C31 C26 . . . . -0.1(4) ?
C27 C26 C31 C30 . . . . 0.2(4) ?
B1 C26 C31 C30 . . . . -176.4(2) ?
C23 C24 C25 C20 . . . . -0.8(4) ?
C21 C20 C25 C24 . . . . 2.0(4) ?
B1 C20 C25 C24 . . . . -174.7(2) ?

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 H2A O2 2_666 0.81(4) 1.84(4) 2.634(4) 167.(4) ?
O3 H2A N1 2_666 0.81(4) 2.62(4) 3.332(6) 148.(4) ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
O3 H2A O2 2_666 0.81(4) 1.84(4) 2.634(4) 167.(4) ?
O3 H2A N1 2_666 0.81(4) 2.62(4) 3.332(6) 148.(4) ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
O3 H2A O2 2_666 0.81(4) 1.84(4) 2.634(4) 167.(4) ?
O3 H2A N1 2_666 0.81(4) 2.62(4) 3.332(6) 148.(4) ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
O3 H2A N1 2_666 0.81(4) 2.62(4) 3.332(6) 148.(4) ?
O3 H2A O2 2_666 0.81(4) 1.84(4) 2.634(4) 167.(4) ?
C3 H38 N1 . 0.98 2.65 3.299(6) 123.9 ?
C6 H26 N1 2_666 0.98 2.53 3.456(6) 158.1 ?
C12 H21 O1 . 0.98 2.6 3.273(5) 126.4 ?
O3 H2A N1 2_666 0.81(4) 2.62(4) 3.332(6) 148.(4) ?
O3 H2A O2 2_666 0.81(4) 1.84(4) 2.634(4) 167.(4) ?

