# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_test1
_database_code_depnum_ccdc_archive 'CCDC 2061914'
loop_
_audit_author_name
_audit_author_address
'Andrey Utenyshev'
;Institute of Problems of Chemical Physics of RAS
Russia
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Cd Cl2 N4 O4'
_chemical_formula_sum            'C17 H16 Cd Cl2 N4 O4'
_chemical_formula_weight         523.64
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8022(18)
_cell_length_b                   14.266(2)
_cell_length_c                   14.671(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.960(5)
_cell_angle_gamma                90
_cell_volume                     2211.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.581
_cell_measurement_theta_min      2.838
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8352.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23598
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.649
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4307
_reflns_number_total             6115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+7.5410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.15263(2) 0.48284(2) 0.58798(2) 0.02350(8) Uani 1 1 d . . . . .
Cl1 Cl -0.07718(8) 0.49253(7) 0.59429(6) 0.0297(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24086(9) 0.45753(7) 0.76318(7) 0.0318(2) Uani 1 1 d . . . . .
O1 O 0.1897(2) 0.64419(19) 0.5880(2) 0.0335(7) Uani 1 1 d D . . . .
H1 H 0.131(3) 0.682(3) 0.583(3) 0.051(15) Uiso 1 1 d D . . . .
O2 O 0.4768(3) 0.89753(18) 0.6622(2) 0.0374(7) Uani 1 1 d . . . . .
H2 H 0.554267 0.907577 0.682343 0.056 Uiso 1 1 calc R U . . .
O3 O 0.6338(2) 0.59166(19) 0.6296(2) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.608495 0.536785 0.615780 0.046 Uiso 1 1 calc R U . . .
O4 O 0.2091(2) 0.33478(18) 0.55849(19) 0.0263(6) Uani 1 1 d . . . . .
N1 N 0.3732(3) 0.5185(2) 0.5934(2) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.4654(3) 0.4612(2) 0.6018(2) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.4940(3) 0.2161(2) 0.6048(2) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.3629(3) 0.2206(2) 0.5831(2) 0.0250(7) Uani 1 1 d . . . . .
C1 C 0.3086(3) 0.6794(3) 0.6061(3) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.3328(3) 0.7736(3) 0.6228(3) 0.0256(8) Uani 1 1 d . . . . .
H2A H 0.265157 0.816713 0.620045 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4579(4) 0.8044(3) 0.6439(3) 0.0275(8) Uani 1 1 d . . . . .
C4 C 0.5575(3) 0.7430(3) 0.6455(3) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.642132 0.765470 0.659050 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5334(3) 0.6483(3) 0.6273(3) 0.0241(8) Uani 1 1 d . . . . .
C6 C 0.4075(3) 0.6134(2) 0.6081(2) 0.0201(7) Uani 1 1 d . . . . .
C7 C 0.4398(3) 0.3660(2) 0.5954(2) 0.0222(7) Uani 1 1 d . . . . .
C8 C 0.3249(3) 0.3127(3) 0.5775(3) 0.0233(8) Uani 1 1 d . . . . .
C9 C 0.2855(3) 0.1387(3) 0.5806(3) 0.0265(8) Uani 1 1 d . . . . .
C10 C 0.2629(4) 0.0826(3) 0.5027(3) 0.0381(10) Uani 1 1 d . . . . .
H10 H 0.298145 0.097630 0.450359 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1877(5) 0.0038(3) 0.5018(4) 0.0504(14) Uani 1 1 d . . . . .
H11 H 0.172182 -0.035779 0.448615 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1360(4) -0.0176(3) 0.5761(4) 0.0496(13) Uani 1 1 d . . . . .
H12 H 0.083613 -0.071396 0.574003 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1589(5) 0.0376(4) 0.6535(4) 0.0569(15) Uani 1 1 d . . . . .
H13 H 0.123574 0.021672 0.705576 0.068 Uiso 1 1 calc R U . . .
C14 C 0.2342(5) 0.1176(3) 0.6565(3) 0.0452(12) Uani 1 1 d . . . . .
H14 H 0.249709 0.156735 0.710015 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5400(3) 0.3035(3) 0.6116(3) 0.0241(8) Uani 1 1 d . . . . .
C16 C 0.6779(4) 0.3230(3) 0.6333(3) 0.0334(9) Uani 1 1 d . . . . .
H16A H 0.708592 0.323860 0.701057 0.050 Uiso 1 1 calc R U . . .
H16B H 0.693971 0.384007 0.607351 0.050 Uiso 1 1 calc R U . . .
H16C H 0.722375 0.273974 0.605961 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5593(4) 0.1266(3) 0.6180(4) 0.0446(12) Uani 1 1 d . . . . .
H17A H 0.514671 0.084232 0.652738 0.067 Uiso 1 1 calc R U . . .
H17B H 0.646056 0.136179 0.653011 0.067 Uiso 1 1 calc R U . . .
H17C H 0.561428 0.099104 0.557131 0.067 Uiso 1 1 calc R U . . .


_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
Cd1 Cl1 2.5071(10) . ?
Cd1 Cl1 2.6523(10) 3_566 ?
Cd1 Cl2 2.5748(11) . ?
Cd1 O1 2.336(3) . ?
Cd1 O4 2.265(2) . ?
Cd1 N1 2.422(3) . ?
O1 H1 0.828(19) . ?
O1 C1 1.354(4) . ?
O2 H2 0.8400 . ?
O2 C3 1.363(5) . ?
O3 H3 0.8400 . ?
O3 C5 1.347(4) . ?
O4 C8 1.264(4) . ?
N1 N2 1.274(4) . ?
N1 C6 1.409(5) . ?
N2 C7 1.386(5) . ?
N3 N4 1.386(4) . ?
N3 C15 1.339(5) . ?
N3 C17 1.452(5) . ?
N4 C8 1.375(5) . ?
N4 C9 1.432(5) . ?
C1 C2 1.380(5) . ?
C1 C6 1.419(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.393(5) . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.420(5) . ?
C7 C8 1.432(5) . ?
C7 C15 1.384(5) . ?
C9 C10 1.375(6) . ?
C9 C14 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.362(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.484(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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
Cl1 Cd1 Cl1 86.00(3) . 3_566 ?
Cl1 Cd1 Cl2 97.78(3) . . ?
Cl2 Cd1 Cl1 176.21(3) . 3_566 ?
O1 Cd1 Cl1 96.71(7) . . ?
O1 Cd1 Cl1 83.47(8) . 3_566 ?
O1 Cd1 Cl2 96.33(8) . . ?
O1 Cd1 N1 68.00(10) . . ?
O4 Cd1 Cl1 88.26(7) . 3_566 ?
O4 Cd1 Cl1 111.49(7) . . ?
O4 Cd1 Cl2 90.07(7) . . ?
O4 Cd1 O1 149.97(10) . . ?
O4 Cd1 N1 84.27(10) . . ?
N1 Cd1 Cl1 164.21(8) . . ?
N1 Cd1 Cl1 95.73(7) . 3_566 ?
N1 Cd1 Cl2 80.71(7) . . ?
Cd1 Cl1 Cd1 94.00(3) . 3_566 ?
Cd1 O1 H1 121(4) . . ?
C1 O1 Cd1 121.5(2) . . ?
C1 O1 H1 117(4) . . ?
C3 O2 H2 109.5 . . ?
C5 O3 H3 109.5 . . ?
C8 O4 Cd1 118.9(2) . . ?
N2 N1 Cd1 127.7(2) . . ?
N2 N1 C6 115.3(3) . . ?
C6 N1 Cd1 115.6(2) . . ?
N1 N2 C7 118.8(3) . . ?
N4 N3 C17 121.1(3) . . ?
C15 N3 N4 108.7(3) . . ?
C15 N3 C17 130.2(3) . . ?
N3 N4 C9 122.1(3) . . ?
C8 N4 N3 109.6(3) . . ?
C8 N4 C9 127.8(3) . . ?
O1 C1 C2 122.2(3) . . ?
O1 C1 C6 115.9(3) . . ?
C2 C1 C6 121.9(3) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2A 120.5 . . ?
O2 C3 C2 116.8(3) . . ?
O2 C3 C4 122.0(3) . . ?
C4 C3 C2 121.3(4) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
O3 C5 C4 117.4(3) . . ?
O3 C5 C6 121.8(3) . . ?
C4 C5 C6 120.8(3) . . ?
N1 C6 C1 117.5(3) . . ?
N1 C6 C5 125.3(3) . . ?
C1 C6 C5 117.2(3) . . ?
N2 C7 C8 133.3(3) . . ?
C15 C7 N2 118.8(3) . . ?
C15 C7 C8 107.9(3) . . ?
O4 C8 N4 121.4(3) . . ?
O4 C8 C7 133.6(3) . . ?
N4 C8 C7 105.0(3) . . ?
C10 C9 N4 119.9(4) . . ?
C10 C9 C14 120.8(4) . . ?
C14 C9 N4 119.3(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.9(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 118.9(5) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N3 C15 C7 108.8(3) . . ?
N3 C15 C16 122.1(3) . . ?
C7 C15 C16 129.1(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 C2 -168.2(3) . . . . ?
Cd1 O1 C1 C6 11.1(5) . . . . ?
Cd1 O4 C8 N4 163.8(3) . . . . ?
Cd1 O4 C8 C7 -17.4(6) . . . . ?
Cd1 N1 N2 C7 9.2(4) . . . . ?
Cd1 N1 C6 C1 -7.9(4) . . . . ?
Cd1 N1 C6 C5 170.2(3) . . . . ?
O1 C1 C2 C3 178.0(4) . . . . ?
O1 C1 C6 N1 -1.5(5) . . . . ?
O1 C1 C6 C5 -179.8(3) . . . . ?
O2 C3 C4 C5 179.3(4) . . . . ?
O3 C5 C6 N1 2.6(6) . . . . ?
O3 C5 C6 C1 -179.2(3) . . . . ?
N1 N2 C7 C8 2.3(6) . . . . ?
N1 N2 C7 C15 -175.1(3) . . . . ?
N2 N1 C6 C1 -175.6(3) . . . . ?
N2 N1 C6 C5 2.5(5) . . . . ?
N2 C7 C8 O4 2.9(8) . . . . ?
N2 C7 C8 N4 -178.2(4) . . . . ?
N2 C7 C15 N3 178.0(3) . . . . ?
N2 C7 C15 C16 -2.0(6) . . . . ?
N3 N4 C8 O4 -179.9(3) . . . . ?
N3 N4 C8 C7 1.0(4) . . . . ?
N3 N4 C9 C10 -81.9(5) . . . . ?
N3 N4 C9 C14 98.4(5) . . . . ?
N4 N3 C15 C7 0.6(4) . . . . ?
N4 N3 C15 C16 -179.4(3) . . . . ?
N4 C9 C10 C11 180.0(4) . . . . ?
N4 C9 C14 C13 -179.9(4) . . . . ?
C1 C2 C3 O2 -178.4(4) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C1 C6 N1 177.7(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 O3 179.9(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 N1 -176.6(3) . . . . ?
C4 C5 C6 C1 1.5(5) . . . . ?
C6 N1 N2 C7 175.2(3) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C8 N4 C9 C10 107.2(5) . . . . ?
C8 N4 C9 C14 -72.5(5) . . . . ?
C8 C7 C15 N3 0.0(4) . . . . ?
C8 C7 C15 C16 180.0(4) . . . . ?
C9 N4 C8 O4 -8.1(6) . . . . ?
C9 N4 C8 C7 172.8(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C9 C14 C13 0.3(7) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C9 -0.7(8) . . . . ?
C14 C9 C10 C11 -0.3(6) . . . . ?
C15 N3 N4 C8 -1.0(4) . . . . ?
C15 N3 N4 C9 -173.4(3) . . . . ?
C15 C7 C8 O4 -179.5(4) . . . . ?
C15 C7 C8 N4 -0.6(4) . . . . ?
C17 N3 N4 C8 178.0(4) . . . . ?
C17 N3 N4 C9 5.6(6) . . . . ?
C17 N3 C15 C7 -178.3(4) . . . . ?
C17 N3 C15 C16 1.7(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 106 electrons were 
found in a volume of 430Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C2H5OH] per Asymmetric Unit 
which account for 104 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.005 0.250 -0.446 215.2 52.7 '2 C2H5OH'
2 0.005 0.750 -0.189 215.2 52.7 '2 C2H5OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
