# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1012071m
_database_code_depnum_ccdc_archive 'CCDC 1050168'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-08-14 downloaded from the CCDC.
;
_audit_creation_date             2014-11-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.11.18 svn.r3084 for OlexSys, GUI svn.r4945)
;
_shelxl_version_number           2014/6
_chemical_name_common            'hydrazone 5'
_chemical_formula_moiety         'C20 H22 N4 O6'
_chemical_formula_sum            'C20 H22 N4 O6'
_chemical_formula_weight         414.41
_chemical_melting_point          ?
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'

_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.
;
_symmetry_cell_setting           monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_H-M   P21/n
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.938(6)
_cell_length_b                   5.2580(17)
_cell_length_c                   20.517(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.760(5)
_cell_angle_gamma                90
_cell_volume                     1934.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.587
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008-1 (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.274
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2158
_reflns_number_total             3543
_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.
;
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v.5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3543
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          
'Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C4, C2, C3, C12
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O1, C2, C3, C4
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O1, C1, O2
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O2, C3, C12
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C12, C13, C20, N1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C19, C14, C15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, O3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O4, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3, C15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C15, C16, C17
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, C17, C18, C16
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4, O5, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, N2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N2, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C2(H2A), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C4(H4A,H4B), C5(H5A,H5B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C18(H18), C19(H19), C16(H16), C11(H11), C7(H7), C10(H10), C9(H9),
 C8(H8)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.16243(9) 0.0657(3) 0.15619(9) 0.0270(4) Uani 1 1 d . U . . .
O4 O 0.06182(9) 0.0515(3) 0.06884(9) 0.0301(5) Uani 1 1 d . U . . .
N2 N 0.27575(10) -0.2208(4) 0.15980(10) 0.0205(5) Uani 1 1 d . U . . .
H2 H 0.2612 -0.0950 0.1808 0.025 Uiso 1 1 calc R . . . .
O5 O 0.01616(9) -0.5994(3) -0.09800(9) 0.0311(5) Uani 1 1 d . U . . .
N3 N 0.12377(11) -0.0307(4) 0.10100(11) 0.0212(5) Uani 1 1 d . U . . .
N1 N 0.34896(10) -0.3047(4) 0.18295(10) 0.0208(5) Uani 1 1 d . U . . .
O6 O 0.09894(10) -0.8921(3) -0.09154(9) 0.0315(5) Uani 1 1 d . U . . .
C18 C 0.20089(12) -0.6646(5) 0.01819(12) 0.0207(6) Uani 1 1 d . U . . .
H18 H 0.2165 -0.8096 -0.0012 0.025 Uiso 1 1 calc R . . . .
C17 C 0.12859(12) -0.5690(5) -0.01081(12) 0.0204(6) Uani 1 1 d . U . . .
C15 C 0.15253(12) -0.2470(5) 0.07378(12) 0.0182(5) Uani 1 1 d . U . . .
C14 C 0.22706(12) -0.3345(4) 0.10465(12) 0.0179(5) Uani 1 1 d . U . . .
O1 O 0.62172(10) 0.0145(4) 0.20019(9) 0.0482(6) Uani 1 1 d . U . . .
C19 C 0.24866(13) -0.5486(5) 0.07427(12) 0.0202(6) Uani 1 1 d . U . . .
H19 H 0.2978 -0.6134 0.0935 0.024 Uiso 1 1 calc R . . . .
C16 C 0.10449(13) -0.3628(5) 0.01597(12) 0.0192(5) Uani 1 1 d . U . . .
H16 H 0.0554 -0.2993 -0.0047 0.023 Uiso 1 1 calc R . . . .
N4 N 0.07789(11) -0.6958(4) -0.07069(11) 0.0243(5) Uani 1 1 d . U . . .
O2 O 0.49594(9) 0.0160(4) 0.16973(10) 0.0488(6) Uani 1 1 d . U . . .
C13 C 0.39312(13) -0.1681(5) 0.23077(12) 0.0201(6) Uani 1 1 d . U . . .
C12 C 0.47300(12) -0.2535(5) 0.25446(13) 0.0233(6) Uani 1 1 d . U . . .
H12A H 0.4777 -0.4113 0.2299 0.028 Uiso 1 1 calc R . . . .
H12B H 0.4887 -0.2918 0.3043 0.028 Uiso 1 1 calc R . . . .
C4 C 0.65868(13) -0.0954(5) 0.32043(13) 0.0276(6) Uani 1 1 d . U . . .
H4A H 0.6425 -0.1886 0.3551 0.033 Uiso 1 1 calc R . . . .
H4B H 0.6608 0.0879 0.3320 0.033 Uiso 1 1 calc R . . . .
C11 C 0.84280(13) 0.0424(5) 0.40995(14) 0.0280(7) Uani 1 1 d . . . . .
H11 H 0.8397 0.1715 0.3767 0.034 Uiso 1 1 calc R . . . .
C20 C 0.37141(13) 0.0662(5) 0.26100(13) 0.0265(6) Uani 1 1 d . U . . .
H20A H 0.3573 0.1999 0.2259 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.4137 0.1243 0.2999 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.3291 0.0279 0.2770 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.73632(13) -0.1864(6) 0.32375(13) 0.0311(7) Uani 1 1 d . . . . .
H5A H 0.7333 -0.3675 0.3099 0.037 Uiso 1 1 calc R . . . .
H5B H 0.7528 -0.0884 0.2900 0.037 Uiso 1 1 calc R . . . .
C7 C 0.79978(14) -0.3434(5) 0.44346(14) 0.0312(7) Uani 1 1 d . . . . .
H7 H 0.7667 -0.4845 0.4331 0.037 Uiso 1 1 calc R . . . .
C6 C 0.79387(13) -0.1593(5) 0.39355(13) 0.0242(6) Uani 1 1 d . . . . .
C10 C 0.89639(13) 0.0597(5) 0.47422(14) 0.0305(7) Uani 1 1 d . . . . .
H10 H 0.9299 0.1997 0.4845 0.037 Uiso 1 1 calc R . . . .
C2 C 0.60248(14) -0.1360(6) 0.25024(13) 0.0339(7) Uani 1 1 d . U . . .
H2A H 0.6022 -0.3198 0.2376 0.041 Uiso 1 1 calc R . . . .
C3 C 0.52326(13) -0.0514(6) 0.24115(13) 0.0305(7) Uani 1 1 d . U . . .
H3 H 0.5238 0.1015 0.2703 0.037 Uiso 1 1 calc R . . . .
C9 C 0.90168(14) -0.1233(6) 0.52331(14) 0.0338(7) Uani 1 1 d . . . . .
H9 H 0.9385 -0.1108 0.5674 0.041 Uiso 1 1 calc R . . . .
C1 C 0.55565(13) 0.0997(6) 0.15210(14) 0.0349(7) Uani 1 1 d . U . . .
H1A H 0.5555 0.2878 0.1505 0.042 Uiso 1 1 calc R . . . .
H1B H 0.5521 0.0351 0.1058 0.042 Uiso 1 1 calc R . . . .
C8 C 0.85266(16) -0.3260(6) 0.50776(15) 0.0355(7) Uani 1 1 d . . . . .
H8 H 0.8554 -0.4533 0.5413 0.043 Uiso 1 1 calc R . . . .


_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
O3 N3 1.242(2) . ?
O4 N3 1.225(2) . ?
N2 H2 0.8800 . ?
N2 N1 1.385(3) . ?
N2 C14 1.348(3) . ?
O5 N4 1.231(2) . ?
N3 C15 1.449(3) . ?
N1 C13 1.285(3) . ?
O6 N4 1.231(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.399(3) . ?
C18 C19 1.358(3) . ?
C17 C16 1.359(3) . ?
C17 N4 1.455(3) . ?
C15 C14 1.425(3) . ?
C15 C16 1.382(3) . ?
C14 C19 1.410(3) . ?
O1 C2 1.433(3) . ?
O1 C1 1.395(3) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
O2 C3 1.433(3) . ?
O2 C1 1.366(3) . ?
C13 C12 1.501(3) . ?
C13 C20 1.495(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C3 1.509(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.527(3) . ?
C4 C2 1.506(3) . ?
C11 H11 0.9500 . ?
C11 C6 1.377(3) . ?
C11 C10 1.384(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.502(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(4) . ?
C7 C8 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(4) . ?
C2 H2A 1.0000 . ?
C2 C3 1.518(3) . ?
C3 H3 1.0000 . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C8 H8 0.9500 . ?

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
N1 N2 H2 120.5 . . ?
C14 N2 H2 120.5 . . ?
C14 N2 N1 119.04(19) . . ?
O3 N3 C15 119.18(19) . . ?
O4 N3 O3 121.9(2) . . ?
O4 N3 C15 118.9(2) . . ?
C13 N1 N2 114.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C18 C17 N4 119.0(2) . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 N4 119.4(2) . . ?
C14 C15 N3 121.6(2) . . ?
C16 C15 N3 116.8(2) . . ?
C16 C15 C14 121.6(2) . . ?
N2 C14 C15 122.8(2) . . ?
N2 C14 C19 120.5(2) . . ?
C19 C14 C15 116.6(2) . . ?
C1 O1 C2 107.89(18) . . ?
C18 C19 C14 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
O5 N4 O6 123.6(2) . . ?
O5 N4 C17 117.9(2) . . ?
O6 N4 C17 118.5(2) . . ?
C1 O2 C3 107.05(19) . . ?
N1 C13 C12 114.9(2) . . ?
N1 C13 C20 125.4(2) . . ?
C20 C13 C12 119.7(2) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C13 C12 C3 111.1(2) . . ?
H12A C12 H12B 108.0 . . ?
C3 C12 H12A 109.4 . . ?
C3 C12 H12B 109.4 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C2 C4 H4A 109.2 . . ?
C2 C4 H4B 109.2 . . ?
C2 C4 C5 111.9(2) . . ?
C6 C11 H11 119.6 . . ?
C6 C11 C10 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 114.0(2) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C11 C6 C5 122.1(2) . . ?
C11 C6 C7 118.0(2) . . ?
C7 C6 C5 120.0(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
O1 C2 C4 110.0(2) . . ?
O1 C2 H2A 109.2 . . ?
O1 C2 C3 102.7(2) . . ?
C4 C2 H2A 109.2 . . ?
C4 C2 C3 116.3(2) . . ?
C3 C2 H2A 109.2 . . ?
O2 C3 C12 108.5(2) . . ?
O2 C3 C2 102.47(19) . . ?
O2 C3 H3 110.1 . . ?
C12 C3 C2 115.3(2) . . ?
C12 C3 H3 110.1 . . ?
C2 C3 H3 110.1 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
O1 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
O2 C1 O1 109.9(2) . . ?
O2 C1 H1A 109.7 . . ?
O2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.88 1.97 2.603(2) 128.2 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 N3 C15 C14 -7.0(3) . . . . ?
O3 N3 C15 C16 173.7(2) . . . . ?
O4 N3 C15 C14 173.2(2) . . . . ?
O4 N3 C15 C16 -6.1(3) . . . . ?
N2 N1 C13 C12 -178.14(18) . . . . ?
N2 N1 C13 C20 -0.6(3) . . . . ?
N2 C14 C19 C18 -179.2(2) . . . . ?
N3 C15 C14 N2 -1.3(4) . . . . ?
N3 C15 C14 C19 179.2(2) . . . . ?
N3 C15 C16 C17 -179.0(2) . . . . ?
N1 N2 C14 C15 -174.5(2) . . . . ?
N1 N2 C14 C19 5.0(3) . . . . ?
N1 C13 C12 C3 118.0(2) . . . . ?
C18 C17 C16 C15 -0.7(4) . . . . ?
C18 C17 N4 O5 -175.5(2) . . . . ?
C18 C17 N4 O6 4.1(3) . . . . ?
C17 C18 C19 C14 0.6(4) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
C14 N2 N1 C13 172.7(2) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
O1 C2 C3 O2 30.0(3) . . . . ?
O1 C2 C3 C12 147.7(2) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C19 C18 C17 N4 -179.7(2) . . . . ?
C16 C17 N4 O5 5.1(3) . . . . ?
C16 C17 N4 O6 -175.3(2) . . . . ?
C16 C15 C14 N2 178.0(2) . . . . ?
C16 C15 C14 C19 -1.5(3) . . . . ?
N4 C17 C16 C15 178.6(2) . . . . ?
C13 C12 C3 O2 -54.5(3) . . . . ?
C13 C12 C3 C2 -168.7(2) . . . . ?
C4 C5 C6 C11 -98.6(3) . . . . ?
C4 C5 C6 C7 82.5(3) . . . . ?
C4 C2 C3 O2 150.1(2) . . . . ?
C4 C2 C3 C12 -92.2(3) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
C20 C13 C12 C3 -59.7(3) . . . . ?
C5 C4 C2 O1 -63.7(3) . . . . ?
C5 C4 C2 C3 -179.8(2) . . . . ?
C6 C11 C10 C9 -0.5(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C10 C11 C6 C5 -178.6(2) . . . . ?
C10 C11 C6 C7 0.3(4) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C2 O1 C1 O2 1.3(3) . . . . ?
C2 C4 C5 C6 -177.7(2) . . . . ?
C3 O2 C1 O1 19.2(3) . . . . ?
C1 O1 C2 C4 -144.0(2) . . . . ?
C1 O1 C2 C3 -19.6(3) . . . . ?
C1 O2 C3 C12 -152.7(2) . . . . ?
C1 O2 C3 C2 -30.3(3) . . . . ?
C8 C7 C6 C11 0.2(4) . . . . ?
C8 C7 C6 C5 179.1(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id 1012071M
_olex2_submission_special_instructions 'No special instructions were received'
