# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2031002'
loop_
_audit_author_name
_audit_author_address
'Tong Xu XT'
;Jilin University
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-06
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Cu3 N12 O4, N O3, 3[H2O], 3[C3H7NO]'
_chemical_formula_sum            'C30 H44 Cu3 N16 O13'
_chemical_formula_weight         1027.43
_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'
Cu Cu 0.3201 1.2651 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.7115(10)
_cell_length_b                   26.1902(12)
_cell_length_c                   20.0351(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.054(2)
_cell_angle_gamma                90
_cell_volume                     9517.0(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    60767
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.555
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61434
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      173.02
_diffrn_detector_area_resol_mean 100cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12382
_reflns_number_total             14851
_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       ?
_computing_data_collection       'Rigaku D/max-2550 diffractometer'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         14851
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.119
_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)+(0.0795P)²+47.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16'-H16' = C18'-H18'
 1 with sigma of 0.02
3. Others
 Fixed Sof: C16(0.5) H16(0.5) C16'(0.5) H16'(0.5) C18(0.5) H18(0.5) C18'(0.5)
 H18'(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C16'(H16'), C18(H18), C18'(H18'),
 C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cu1 Cu -0.30548(2) 0.25401(2) 0.13350(2) 0.01745(9) Uani 1 1 d . . . . .
Cu2 Cu -0.44460(2) 0.24653(2) 0.18874(2) 0.01693(8) Uani 1 1 d . . . . .
Cu3 Cu -0.13840(2) 0.24896(2) 0.12479(2) 0.01510(8) Uani 1 1 d . . . . .
O1 O -0.39358(11) 0.22272(8) 0.13175(12) 0.0216(4) Uani 1 1 d . . . . .
O2 O -0.21353(10) 0.28455(7) 0.14421(12) 0.0214(4) Uani 1 1 d . . . . .
O3 O -0.34934(14) 0.27312(14) 0.01315(14) 0.0438(7) Uani 1 1 d . . . . .
O4 O -0.43575(11) 0.28591(8) -0.09563(12) 0.0215(4) Uani 1 1 d . . . . .
N1 N -0.36416(14) 0.39326(9) 0.19630(16) 0.0250(5) Uani 1 1 d . . . . .
N2 N -0.33901(13) 0.31722(9) 0.16969(14) 0.0207(4) Uani 1 1 d . . . . .
N3 N -0.39442(12) 0.31342(8) 0.19497(13) 0.0180(4) Uani 1 1 d . . . . .
N4 N -0.23269(13) 0.10698(8) 0.11791(14) 0.0201(4) Uani 1 1 d . . . . .
N5 N -0.26348(12) 0.18656(8) 0.12012(14) 0.0206(4) Uani 1 1 d . . . . .
N6 N -0.19579(12) 0.18501(8) 0.11627(13) 0.0186(4) Uani 1 1 d . . . . .
N7 N -0.54981(13) 0.10649(8) 0.13778(15) 0.0211(4) Uani 1 1 d . . . . .
N8 N -0.50880(12) 0.18415(8) 0.16195(13) 0.0177(4) Uani 1 1 d . . . . .
N9 N -0.58479(12) 0.18572(8) 0.12926(14) 0.0188(4) Uani 1 1 d . . . . .
N10 N -0.01230(14) 0.22177(11) 0.35600(14) 0.0263(5) Uani 1 1 d . . . . .
N11 N -0.06268(13) 0.23137(11) 0.23891(14) 0.0245(5) Uani 1 1 d . . . . .
N12 N 0.01321(12) 0.23269(9) 0.26090(13) 0.0191(4) Uani 1 1 d . . . . .
C1 C -0.29786(19) 0.47378(11) 0.2206(3) 0.0393(9) Uani 1 1 d . . . . .
H1 H -0.252898 0.455454 0.233727 0.047 Uiso 1 1 calc R U . . .
C2 C -0.36421(17) 0.44787(10) 0.2011(2) 0.0274(6) Uani 1 1 d . . . . .
C3 C -0.43020(18) 0.47353(11) 0.1842(2) 0.0354(8) Uani 1 1 d . . . . .
H3 H -0.474898 0.455138 0.172736 0.042 Uiso 1 1 calc R U . . .
C4 C -0.32207(16) 0.36542(10) 0.17071(19) 0.0256(6) Uani 1 1 d . . . . .
H4 H -0.285563 0.378888 0.155678 0.031 Uiso 1 1 calc R U . . .
C5 C -0.40899(16) 0.35972(10) 0.21072(17) 0.0225(5) Uani 1 1 d . . . . .
H5 H -0.445125 0.368318 0.229232 0.027 Uiso 1 1 calc R U . . .
C6 C -0.29928(15) 0.02673(10) 0.07873(17) 0.0235(5) Uani 1 1 d . . . . .
H6 H -0.343181 0.045216 0.052604 0.028 Uiso 1 1 calc R U . . .
C7 C -0.23405(15) 0.05216(9) 0.11755(17) 0.0204(5) Uani 1 1 d . . . . .
C8 C -0.16902(16) 0.02686(11) 0.1569(2) 0.0291(6) Uani 1 1 d . . . . .
H8 H -0.125251 0.045367 0.183387 0.035 Uiso 1 1 calc R U . . .
C9 C -0.28502(15) 0.13958(10) 0.12077(18) 0.0232(5) Uani 1 1 d . . . . .
H9 H -0.330471 0.129646 0.122929 0.028 Uiso 1 1 calc R U . . .
C10 C -0.17736(15) 0.13712(10) 0.11633(18) 0.0231(5) Uani 1 1 d . . . . .
H10 H -0.132209 0.125222 0.115398 0.028 Uiso 1 1 calc R U . . .
C11 C -0.4991(2) 0.02638(11) 0.1183(3) 0.0423(10) Uani 1 1 d . . . . .
H11 H -0.463533 0.044777 0.106933 0.051 Uiso 1 1 calc R U . . .
C12 C -0.55130(16) 0.05179(10) 0.13501(18) 0.0234(5) Uani 1 1 d . . . . .
C13 C -0.6052(2) 0.02647(11) 0.1484(3) 0.0484(12) Uani 1 1 d . . . . .
H13 H -0.642231 0.044873 0.157565 0.058 Uiso 1 1 calc R U . . .
C14 C -0.48866(14) 0.13636(9) 0.16665(16) 0.0201(5) Uani 1 1 d . . . . .
H14 H -0.439259 0.124344 0.186944 0.024 Uiso 1 1 calc R U . . .
C15 C -0.60792(15) 0.13865(10) 0.11487(17) 0.0218(5) Uani 1 1 d . . . . .
H15 H -0.658075 0.128592 0.091772 0.026 Uiso 1 1 calc R U . . .
C16 C -0.0529(4) 0.1934(4) 0.4487(4) 0.0418(18) Uani 0.5 1 d . . P . .
H16 H -0.091321 0.174856 0.412665 0.050 Uiso 0.5 1 calc R U P . .
C16' C -0.0610(5) 0.2440(5) 0.4466(4) 0.058(3) Uani 0.5 1 d D . P . .
H16' H -0.102514 0.258474 0.408690 0.070 Uiso 0.5 1 calc DR U P . .
C17 C -0.00550(19) 0.21931(15) 0.43013(17) 0.0323(7) Uani 1 1 d . . . . .
C18 C 0.0550(5) 0.2471(4) 0.4840(4) 0.052(3) Uani 0.5 1 d . . P . .
H18 H 0.088689 0.266493 0.471039 0.062 Uiso 0.5 1 calc R U P . .
C18' C 0.0477(5) 0.1926(4) 0.4797(4) 0.0446(19) Uani 0.5 1 d D . P . .
H18' H 0.081528 0.173262 0.466852 0.053 Uiso 0.5 1 calc DR U P . .
C19 C -0.07633(17) 0.22492(14) 0.29676(17) 0.0287(6) Uani 1 1 d . . . . .
H19 H -0.124172 0.222735 0.297421 0.034 Uiso 1 1 calc R U . . .
C20 C 0.04222(16) 0.22697(12) 0.33122(16) 0.0246(5) Uani 1 1 d . . . . .
H20 H 0.093533 0.226529 0.360470 0.030 Uiso 1 1 calc R U . . .
C21 C -0.41129(17) 0.28676(13) -0.02637(18) 0.0282(6) Uani 1 1 d . . . . .
H21 H -0.443168 0.298699 -0.004427 0.034 Uiso 1 1 calc R U . . .
N13 N -0.500000 0.13351(14) 0.000000 0.0231(6) Uani 1 2 d S T P . .
O6 O -0.44172(14) 0.11006(10) 0.03287(16) 0.0407(6) Uani 1 1 d . . . . .
O7 O -0.500000 0.18175(13) 0.000000 0.0382(8) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9081(18) . ?
Cu1 O2 1.9148(18) . ?
Cu1 O3 2.276(3) . ?
Cu1 N2 2.019(2) . ?
Cu1 N5 2.013(2) . ?
Cu2 O1 1.8981(19) . ?
Cu2 N3 1.992(2) . ?
Cu2 N8 2.007(2) . ?
Cu2 N12 2.005(2) 8_455 ?
Cu3 O2 1.9143(18) . ?
Cu3 O4 1.9950(19) 7_455 ?
Cu3 N6 1.990(2) . ?
Cu3 N9 1.994(2) 8 ?
Cu3 N11 2.235(3) . ?
O3 C21 1.220(4) . ?
O4 C21 1.278(4) . ?
N1 C2 1.434(3) . ?
N1 C4 1.348(3) . ?
N1 C5 1.355(3) . ?
N2 N3 1.376(3) . ?
N2 C4 1.304(3) . ?
N3 C5 1.313(3) . ?
N4 C7 1.436(3) . ?
N4 C9 1.357(3) . ?
N4 C10 1.357(3) . ?
N5 N6 1.367(3) . ?
N5 C9 1.303(3) . ?
N6 C10 1.306(3) . ?
N7 C12 1.434(3) . ?
N7 C14 1.361(3) . ?
N7 C15 1.349(3) . ?
N8 N9 1.381(3) . ?
N8 C14 1.305(3) . ?
N9 C15 1.307(3) . ?
N10 C17 1.439(4) . ?
N10 C19 1.355(4) . ?
N10 C20 1.356(4) . ?
N11 N12 1.384(3) . ?
N11 C19 1.300(4) . ?
N12 C20 1.305(4) . ?
C1 C1 1.373(6) 6_565 ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C2 C3 1.383(4) . ?
C3 C3 1.387(6) 6_565 ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C6 1.400(5) 6 ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C7 C8 1.383(4) . ?
C8 C8 1.407(6) 6 ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C11 1.381(6) 6 ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 C13 1.366(4) . ?
C13 C13 1.387(6) 6 ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.321(8) . ?
C16 C18 1.960(12) 2_556 ?
C16 C18' 1.396(10) 2_556 ?
C16' H16' 0.9500 . ?
C16' C17 1.416(9) . ?
C16' C18 1.352(10) 2_556 ?
C16' C18' 1.940(13) 2_556 ?
C17 C18 1.451(9) . ?
C17 C18' 1.327(8) . ?
C18 H18 0.9500 . ?
C18' H18' 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N13 O6 1.240(3) . ?
N13 O6 1.240(3) 2_455 ?
N13 O7 1.263(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 175.01(10) . . ?
O1 Cu1 O3 96.29(10) . . ?
O1 Cu1 N2 86.29(8) . . ?
O1 Cu1 N5 92.26(9) . . ?
O2 Cu1 O3 88.68(10) . . ?
O2 Cu1 N2 92.63(8) . . ?
O2 Cu1 N5 87.75(8) . . ?
N2 Cu1 O3 99.11(12) . . ?
N5 Cu1 O3 93.28(12) . . ?
N5 Cu1 N2 167.61(11) . . ?
O1 Cu2 N3 87.69(9) . . ?
O1 Cu2 N8 89.93(8) . . ?
O1 Cu2 N12 171.89(10) . 8_455 ?
N3 Cu2 N8 168.14(10) . . ?
N3 Cu2 N12 92.98(9) . 8_455 ?
N12 Cu2 N8 91.01(9) 8_455 . ?
O2 Cu3 O4 174.97(9) . 7_455 ?
O2 Cu3 N6 88.18(8) . . ?
O2 Cu3 N9 90.67(8) . 8 ?
O2 Cu3 N11 98.76(9) . . ?
O4 Cu3 N11 86.15(9) 7_455 . ?
N6 Cu3 O4 92.68(8) . 7_455 ?
N6 Cu3 N9 177.32(10) . 8 ?
N6 Cu3 N11 92.51(10) . . ?
N9 Cu3 O4 88.26(9) 8 7_455 ?
N9 Cu3 N11 90.06(10) 8 . ?
Cu2 O1 Cu1 122.72(10) . . ?
Cu3 O2 Cu1 123.20(10) . . ?
C21 O3 Cu1 128.3(2) . . ?
C21 O4 Cu3 108.52(18) . 7_455 ?
C4 N1 C2 125.6(2) . . ?
C4 N1 C5 106.3(2) . . ?
C5 N1 C2 127.9(2) . . ?
N3 N2 Cu1 119.44(16) . . ?
C4 N2 Cu1 132.96(19) . . ?
C4 N2 N3 107.4(2) . . ?
N2 N3 Cu2 119.14(16) . . ?
C5 N3 Cu2 132.66(18) . . ?
C5 N3 N2 107.6(2) . . ?
C9 N4 C7 128.0(2) . . ?
C10 N4 C7 126.5(2) . . ?
C10 N4 C9 105.4(2) . . ?
N6 N5 Cu1 119.66(16) . . ?
C9 N5 Cu1 132.42(18) . . ?
C9 N5 N6 107.6(2) . . ?
N5 N6 Cu3 120.32(16) . . ?
C10 N6 Cu3 131.27(18) . . ?
C10 N6 N5 107.8(2) . . ?
C14 N7 C12 126.3(2) . . ?
C15 N7 C12 127.5(2) . . ?
C15 N7 C14 106.2(2) . . ?
N9 N8 Cu2 123.78(16) . . ?
C14 N8 Cu2 128.27(18) . . ?
C14 N8 N9 107.8(2) . . ?
N8 N9 Cu3 120.28(16) . 8_455 ?
C15 N9 Cu3 131.79(19) . 8_455 ?
C15 N9 N8 107.2(2) . . ?
C19 N10 C17 125.8(3) . . ?
C19 N10 C20 105.9(2) . . ?
C20 N10 C17 128.0(3) . . ?
N12 N11 Cu3 121.73(18) . . ?
C19 N11 Cu3 130.6(2) . . ?
C19 N11 N12 107.1(2) . . ?
N11 N12 Cu2 118.61(18) . 8 ?
C20 N12 Cu2 132.8(2) . 8 ?
C20 N12 N11 107.6(2) . . ?
C1 C1 H1 120.4 6_565 . ?
C1 C1 C2 119.30(17) 6_565 . ?
C2 C1 H1 120.4 . . ?
C1 C2 N1 118.8(3) . . ?
C1 C2 C3 121.6(3) . . ?
C3 C2 N1 119.6(3) . . ?
C2 C3 H3 120.5 . . ?
C3 C3 C2 119.07(17) 6_565 . ?
C3 C3 H3 120.5 6_565 . ?
N1 C4 H4 125.1 . . ?
N2 C4 N1 109.7(2) . . ?
N2 C4 H4 125.1 . . ?
N1 C5 H5 125.5 . . ?
N3 C5 N1 109.0(2) . . ?
N3 C5 H5 125.5 . . ?
C6 C6 H6 120.6 6 . ?
C7 C6 C6 118.73(15) . 6 ?
C7 C6 H6 120.6 . . ?
C6 C7 N4 119.7(2) . . ?
C6 C7 C8 122.6(2) . . ?
C8 C7 N4 117.7(2) . . ?
C7 C8 C8 118.63(15) . 6 ?
C7 C8 H8 120.7 . . ?
C8 C8 H8 120.7 6 . ?
N4 C9 H9 125.1 . . ?
N5 C9 N4 109.7(2) . . ?
N5 C9 H9 125.1 . . ?
N4 C10 H10 125.3 . . ?
N6 C10 N4 109.4(2) . . ?
N6 C10 H10 125.3 . . ?
C11 C11 H11 120.5 6 . ?
C12 C11 C11 119.03(16) . 6 ?
C12 C11 H11 120.5 . . ?
C11 C12 N7 119.2(2) . . ?
C13 C12 N7 118.9(2) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 C13 119.04(17) . 6 ?
C12 C13 H13 120.5 . . ?
C13 C13 H13 120.5 6 . ?
N7 C14 H14 125.5 . . ?
N8 C14 N7 109.1(2) . . ?
N8 C14 H14 125.5 . . ?
N7 C15 H15 125.1 . . ?
N9 C15 N7 109.7(2) . . ?
N9 C15 H15 125.1 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C18 91.9(6) . 2_556 ?
C17 C16 C18' 121.4(6) . 2_556 ?
C18 C16 H16 131.6 2_556 . ?
C18' C16 H16 119.3 2_556 . ?
C18' C16 C18 47.0(5) 2_556 2_556 ?
C17 C16' H16' 119.9 . . ?
C17 C16' C18' 88.4(6) . 2_556 ?
C18 C16' H16' 119.9 2_556 . ?
C18 C16' C17 120.1(7) 2_556 . ?
C18 C16' C18' 47.6(6) 2_556 2_556 ?
C18' C16' H16' 134.6 2_556 . ?
N10 C17 C18 117.5(4) . . ?
C16 C17 N10 121.6(4) . . ?
C16 C17 C16' 58.3(6) . . ?
C16 C17 C18 120.9(5) . . ?
C16' C17 N10 116.8(4) . . ?
C16' C17 C18 94.7(6) . . ?
C18' C17 N10 121.6(4) . . ?
C18' C17 C16 87.4(6) . . ?
C18' C17 C16' 121.5(5) . . ?
C18' C17 C18 62.0(6) . . ?
C16' C18 C17 116.8(7) 2_556 . ?
C16' C18 H18 121.6 2_556 . ?
C17 C18 H18 121.6 . . ?
C16 C18' H18' 120.7 2_556 . ?
C17 C18' C16 118.7(6) . 2_556 ?
C17 C18' H18' 120.7 . . ?
N10 C19 H19 125.0 . . ?
N11 C19 N10 110.0(3) . . ?
N11 C19 H19 125.0 . . ?
N10 C20 H20 125.3 . . ?
N12 C20 N10 109.4(3) . . ?
N12 C20 H20 125.3 . . ?
O3 C21 O4 123.7(3) . . ?
O3 C21 H21 118.1 . . ?
O4 C21 H21 118.1 . . ?
O6 N13 O6 120.6(4) 2_455 . ?
O6 N13 O7 119.68(19) . . ?
O6 N13 O7 119.68(19) 2_455 . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1254 electrons were 
found in a volume of 4751Å³ in 2 voids per unit cell. 
This is consistent with the presence of 1[C3H7NO], 3[C3H7NO] per Formula Unit 
which account for 1280 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 0.000 0.000 0.000 283.8 185.0 '4 DMF'
2 -0.446 -0.937 0.500 4183.2 884.0 '24 DMF'
3 0.500 0.500 0.000 283.8 185.0 '4 DMF'

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
