# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_balkus_utd100_71_0m
_database_code_depnum_ccdc_archive 'CCDC 2212850'
loop_
_audit_author_name
_audit_author_address
'Zhifeng Xiao'
;Texas A M University
United States of America
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        UTD100
_chemical_formula_moiety         'C18 H12 Cu N2 O4, C3 H7 N O'
_chemical_formula_sum            'C21 H19 Cu N3 O5'
_chemical_formula_weight         456.93
_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'
Cu Cu 0.3201 1.2651 '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                   9.8053(2)
_cell_length_b                   15.5940(3)
_cell_length_c                   13.0691(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.5140(10)
_cell_angle_gamma                90
_cell_volume                     1989.07(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    112.0
_cell_measurement_theta_max      43.85
_cell_measurement_theta_min      2.462
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9223.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            441404
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.495
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      112.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_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                13588
_reflns_number_total             16771
_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     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         16771
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+0.5007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0795
_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
2. Uiso/Uaniso restraints and constraints
C19B \\sim C19A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
N3B \\sim N3A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
O5B \\sim O5A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C20A \\sim C20B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C21A \\sim C21B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C19B) = Uanis(C19A)
Uanis(N3A) = Uanis(N3B)
Uanis(O5B) = Uanis(O5A)
Uanis(C20A) = Uanis(C20B)
Uanis(C21A) = Uanis(C21B)
3. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(N3B)=Sof(C19B)=Sof(H19B)=Sof(O5B)=
 Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(N3A)=Sof(O5A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C19A)=Sof(H19A)=
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C4(H4), C5(H5), C10(H10), C15(H15), C9(H9), C18(H18),
 C16(H16), C12(H12), C17(H17), C11(H11), C19A(H19A), C19B(H19B)
4.b Idealised Me refined as rotating group:
 C21A(H21A,H21B,H21C), C20A(H20A,H20B,H20C), C21B(H21D,H21E,H21F), C20B(H20D,
 H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1 Cu 0.63845(2) 0.50110(2) 0.43194(2) 0.01001(2) Uani 1 1 d . . . . .
O4 O 0.52595(5) 0.03453(3) 0.80480(4) 0.01417(7) Uani 1 1 d . . . . .
O1 O 0.54148(4) 0.41584(3) 0.50812(3) 0.01234(6) Uani 1 1 d . . . . .
O2 O 0.73376(5) 0.33809(3) 0.53614(5) 0.02092(9) Uani 1 1 d . . . . .
O3 O 0.70683(5) 0.12089(4) 0.80966(5) 0.02335(10) Uani 1 1 d . . . . .
N2 N 0.75356(5) 0.58103(3) 0.35682(4) 0.01255(7) Uani 1 1 d . . . . .
N1 N 0.77735(5) 0.53470(3) 0.54856(4) 0.01158(6) Uani 1 1 d . . . . .
N3A N 0.7606(2) 0.11054(12) 0.45132(15) 0.0237(2) Uani 0.873(4) 1 d . U P A 1
O5A O 0.97116(9) 0.17335(9) 0.47516(12) 0.0392(3) Uani 0.873(4) 1 d . U P A 1
C3 C 0.38903(5) 0.26192(3) 0.53994(4) 0.01228(7) Uani 1 1 d . . . . .
H3 H 0.345294 0.298735 0.488956 0.015 Uiso 1 1 calc R U . . .
C7 C 0.58996(5) 0.22101(4) 0.65003(5) 0.01291(8) Uani 1 1 d . . . . .
H7 H 0.683781 0.229444 0.673327 0.015 Uiso 1 1 calc R U . . .
C4 C 0.31631(5) 0.19435(4) 0.57868(5) 0.01348(8) Uani 1 1 d . . . . .
H4 H 0.223375 0.184710 0.553667 0.016 Uiso 1 1 calc R U . . .
C2 C 0.52608(5) 0.27557(3) 0.57596(4) 0.01154(7) Uani 1 1 d . . . . .
C6 C 0.51757(5) 0.15418(4) 0.69032(4) 0.01241(7) Uani 1 1 d . . . . .
C5 C 0.38052(6) 0.14095(4) 0.65431(5) 0.01345(8) Uani 1 1 d . . . . .
H5 H 0.330709 0.095373 0.681430 0.016 Uiso 1 1 calc R U . . .
C1 C 0.60909(5) 0.34716(3) 0.53701(5) 0.01262(7) Uani 1 1 d . . . . .
C14 C 0.86745(5) 0.61037(3) 0.41201(4) 0.01176(7) Uani 1 1 d . . . . .
C8 C 0.59002(6) 0.10010(4) 0.77361(5) 0.01427(8) Uani 1 1 d . . . . .
C13 C 0.88284(5) 0.58222(3) 0.52050(4) 0.01130(7) Uani 1 1 d . . . . .
C10 C 0.88672(6) 0.52663(5) 0.71939(5) 0.01711(9) Uani 1 1 d . . . . .
H10 H 0.885311 0.507339 0.788235 0.021 Uiso 1 1 calc R U . . .
C15 C 0.95957(6) 0.66455(4) 0.36923(5) 0.01620(9) Uani 1 1 d . . . . .
H15 H 1.039270 0.684674 0.409099 0.019 Uiso 1 1 calc R U . . .
C9 C 0.77890(6) 0.50789(4) 0.64584(5) 0.01469(8) Uani 1 1 d . . . . .
H9 H 0.704005 0.475018 0.665287 0.018 Uiso 1 1 calc R U . . .
C18 C 0.72816(7) 0.60429(5) 0.25827(5) 0.01846(10) Uani 1 1 d . . . . .
H18 H 0.647867 0.583360 0.219851 0.022 Uiso 1 1 calc R U . . .
C16 C 0.93231(8) 0.68847(5) 0.26704(6) 0.02103(11) Uani 1 1 d . . . . .
H16 H 0.993388 0.725499 0.236071 0.025 Uiso 1 1 calc R U . . .
C12 C 0.99537(6) 0.60243(4) 0.58940(5) 0.01515(8) Uani 1 1 d . . . . .
H12 H 1.069616 0.634826 0.567996 0.018 Uiso 1 1 calc R U . . .
C17 C 0.81537(8) 0.65804(5) 0.21031(6) 0.02314(12) Uani 1 1 d . . . . .
H17 H 0.795398 0.673625 0.140196 0.028 Uiso 1 1 calc R U . . .
C11 C 0.99648(6) 0.57402(5) 0.69044(5) 0.01754(9) Uani 1 1 d . . . . .
H11 H 1.071809 0.586987 0.739231 0.021 Uiso 1 1 calc R U . . .
C21A C 0.6216(2) 0.11385(14) 0.4030(2) 0.0309(3) Uani 0.873(4) 1 d . U P A 1
H21A H 0.609081 0.166204 0.361661 0.046 Uiso 0.873(4) 1 calc R U P A 1
H21B H 0.557421 0.113943 0.456006 0.046 Uiso 0.873(4) 1 calc R U P A 1
H21C H 0.604216 0.063651 0.358522 0.046 Uiso 0.873(4) 1 calc R U P A 1
C19A C 0.85221(13) 0.17214(9) 0.43679(11) 0.0277(2) Uani 0.873(4) 1 d . U P A 1
H19A H 0.822416 0.218586 0.393202 0.033 Uiso 0.873(4) 1 calc R U P A 1
C20A C 0.7943(2) 0.04094(12) 0.52282(16) 0.0351(3) Uani 0.873(4) 1 d . U P A 1
H20A H 0.742234 0.047483 0.582722 0.053 Uiso 0.873(4) 1 calc R U P A 1
H20B H 0.892578 0.042175 0.545101 0.053 Uiso 0.873(4) 1 calc R U P A 1
H20C H 0.770752 -0.013898 0.488983 0.053 Uiso 0.873(4) 1 calc R U P A 1
C21B C 0.6374(19) 0.1261(12) 0.3977(19) 0.0309(3) Uani 0.127(4) 1 d . U P A 2
H21D H 0.563154 0.136195 0.441381 0.046 Uiso 0.127(4) 1 calc R U P A 2
H21E H 0.610479 0.080489 0.348215 0.046 Uiso 0.127(4) 1 calc R U P A 2
H21F H 0.655453 0.178882 0.360577 0.046 Uiso 0.127(4) 1 calc R U P A 2
N3B N 0.7646(19) 0.0996(10) 0.4634(13) 0.0237(2) Uani 0.127(4) 1 d . U P A 2
C19B C 0.8723(10) 0.1572(6) 0.4644(8) 0.0277(2) Uani 0.127(4) 1 d . U P A 2
H19B H 0.861639 0.207079 0.422711 0.033 Uiso 0.127(4) 1 calc R U P A 2
O5B O 0.9783(7) 0.1461(6) 0.5162(8) 0.0392(3) Uani 0.127(4) 1 d . U P A 2
C20B C 0.7700(18) 0.0292(11) 0.5323(13) 0.0351(3) Uani 0.127(4) 1 d . U P A 2
H20D H 0.677123 0.007657 0.537735 0.053 Uiso 0.127(4) 1 calc R U P A 2
H20E H 0.810331 0.047862 0.600225 0.053 Uiso 0.127(4) 1 calc R U P A 2
H20F H 0.826360 -0.016446 0.506706 0.053 Uiso 0.127(4) 1 calc R U P A 2


_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 O4 1.9834(4) 4_565 ?
Cu1 O1 1.9608(4) . ?
Cu1 O1 2.3812(4) 3_666 ?
Cu1 N2 2.0010(5) . ?
Cu1 N1 2.0134(5) . ?
O4 C8 1.2867(8) . ?
O1 C1 1.2965(7) . ?
O2 C1 1.2318(7) . ?
O3 C8 1.2390(8) . ?
N2 C14 1.3497(7) . ?
N2 C18 1.3383(8) . ?
N1 C13 1.3513(7) . ?
N1 C9 1.3371(8) . ?
N3A C21A 1.447(3) . ?
N3A C19A 1.341(2) . ?
N3A C20A 1.449(2) . ?
O5A C19A 1.2248(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3944(8) . ?
C3 C2 1.3968(7) . ?
C7 H7 0.9500 . ?
C7 C2 1.3917(7) . ?
C7 C6 1.3925(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.3955(8) . ?
C2 C1 1.4991(7) . ?
C6 C5 1.3958(8) . ?
C6 C8 1.5007(7) . ?
C5 H5 0.9500 . ?
C14 C13 1.4781(8) . ?
C14 C15 1.3926(8) . ?
C13 C12 1.3917(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.3899(8) . ?
C10 C11 1.3877(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.3876(10) . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.3891(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.3880(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.3919(9) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C21B N3B 1.50(3) . ?
N3B C19B 1.38(2) . ?
N3B C20B 1.42(2) . ?
C19B H19B 0.9500 . ?
C19B O5B 1.198(12) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 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
O4 Cu1 O1 93.323(17) 4_565 3_666 ?
O4 Cu1 N2 93.33(2) 4_565 . ?
O4 Cu1 N1 171.256(19) 4_565 . ?
O1 Cu1 O4 88.718(19) . 4_565 ?
O1 Cu1 O1 77.937(17) . 3_666 ?
O1 Cu1 N2 174.460(19) . . ?
O1 Cu1 N1 96.770(19) . . ?
N2 Cu1 O1 107.053(18) . 3_666 ?
N2 Cu1 N1 80.61(2) . . ?
N1 Cu1 O1 94.476(18) . 3_666 ?
C8 O4 Cu1 103.82(4) . 4_566 ?
Cu1 O1 Cu1 102.062(17) . 3_666 ?
C1 O1 Cu1 116.66(4) . . ?
C1 O1 Cu1 136.70(4) . 3_666 ?
C14 N2 Cu1 115.20(4) . . ?
C18 N2 Cu1 125.41(4) . . ?
C18 N2 C14 119.36(5) . . ?
C13 N1 Cu1 114.65(4) . . ?
C9 N1 Cu1 125.69(4) . . ?
C9 N1 C13 119.37(5) . . ?
C21A N3A C20A 117.05(18) . . ?
C19A N3A C21A 121.88(13) . . ?
C19A N3A C20A 120.91(17) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.12(5) . . ?
C2 C3 H3 119.9 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.59(5) . . ?
C6 C7 H7 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.76(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C2 C1 122.35(5) . . ?
C7 C2 C3 119.69(5) . . ?
C7 C2 C1 117.95(5) . . ?
C7 C6 C5 119.49(5) . . ?
C7 C6 C8 118.15(5) . . ?
C5 C6 C8 122.33(5) . . ?
C4 C5 C6 120.32(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O1 C1 C2 115.78(5) . . ?
O2 C1 O1 124.91(5) . . ?
O2 C1 C2 119.29(5) . . ?
N2 C14 C13 114.51(5) . . ?
N2 C14 C15 121.77(5) . . ?
C15 C14 C13 123.71(5) . . ?
O4 C8 C6 117.70(5) . . ?
O3 C8 O4 123.31(5) . . ?
O3 C8 C6 118.99(5) . . ?
N1 C13 C14 114.39(5) . . ?
N1 C13 C12 121.91(5) . . ?
C12 C13 C14 123.70(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.80(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.50(6) . . ?
C16 C15 H15 120.8 . . ?
N1 C9 C10 122.02(6) . . ?
N1 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N2 C18 H18 118.9 . . ?
N2 C18 C17 122.15(6) . . ?
C17 C18 H18 118.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.67(6) . . ?
C17 C16 H16 120.2 . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.37(5) . . ?
C11 C12 H12 120.8 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.55(6) . . ?
C16 C17 H17 120.7 . . ?
C10 C11 C12 119.51(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3A C21A H21A 109.5 . . ?
N3A C21A H21B 109.5 . . ?
N3A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N3A C19A H19A 117.4 . . ?
O5A C19A N3A 125.28(14) . . ?
O5A C19A H19A 117.4 . . ?
N3A C20A H20A 109.5 . . ?
N3A C20A H20B 109.5 . . ?
N3A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N3B C21B H21D 109.5 . . ?
N3B C21B H21E 109.5 . . ?
N3B C21B H21F 109.5 . . ?
C19B N3B C21B 114.7(12) . . ?
C19B N3B C20B 120.9(14) . . ?
C20B N3B C21B 123.6(16) . . ?
N3B C19B H19B 118.9 . . ?
O5B C19B N3B 122.1(10) . . ?
O5B C19B H19B 118.9 . . ?
N3B C20B H20D 109.5 . . ?
N3B C20B H20E 109.5 . . ?
N3B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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
Cu1 O4 C8 O3 11.33(8) 4_566 . . . ?
Cu1 O4 C8 C6 -167.83(4) 4_566 . . . ?
Cu1 O1 C1 O2 -137.76(6) 3_666 . . . ?
Cu1 O1 C1 O2 13.15(8) . . . . ?
Cu1 O1 C1 C2 -168.21(4) . . . . ?
Cu1 O1 C1 C2 40.89(8) 3_666 . . . ?
Cu1 N2 C14 C13 -3.46(6) . . . . ?
Cu1 N2 C14 C15 178.16(4) . . . . ?
Cu1 N2 C18 C17 -177.86(6) . . . . ?
Cu1 N1 C13 C14 7.71(6) . . . . ?
Cu1 N1 C13 C12 -172.50(4) . . . . ?
Cu1 N1 C9 C10 172.81(5) . . . . ?
N2 C14 C13 N1 -2.84(7) . . . . ?
N2 C14 C13 C12 177.37(5) . . . . ?
N2 C14 C15 C16 -0.02(9) . . . . ?
N2 C18 C17 C16 -0.13(12) . . . . ?
N1 C13 C12 C11 -1.42(9) . . . . ?
C3 C4 C5 C6 -0.85(9) . . . . ?
C3 C2 C1 O1 30.80(8) . . . . ?
C3 C2 C1 O2 -150.48(6) . . . . ?
C7 C2 C1 O1 -149.74(5) . . . . ?
C7 C2 C1 O2 28.99(9) . . . . ?
C7 C6 C5 C4 -0.13(9) . . . . ?
C7 C6 C8 O4 -174.76(6) . . . . ?
C7 C6 C8 O3 6.05(9) . . . . ?
C4 C3 C2 C7 0.53(9) . . . . ?
C4 C3 C2 C1 179.98(5) . . . . ?
C2 C3 C4 C5 0.65(9) . . . . ?
C2 C7 C6 C5 1.32(9) . . . . ?
C2 C7 C6 C8 -177.11(5) . . . . ?
C6 C7 C2 C3 -1.52(9) . . . . ?
C6 C7 C2 C1 179.00(5) . . . . ?
C5 C6 C8 O4 6.86(9) . . . . ?
C5 C6 C8 O3 -172.33(6) . . . . ?
C14 N2 C18 C17 -0.06(10) . . . . ?
C14 C13 C12 C11 178.35(6) . . . . ?
C14 C15 C16 C17 -0.17(11) . . . . ?
C8 C6 C5 C4 178.23(6) . . . . ?
C13 N1 C9 C10 -0.65(9) . . . . ?
C13 C14 C15 C16 -178.25(6) . . . . ?
C13 C12 C11 C10 0.17(9) . . . . ?
C15 C14 C13 N1 175.50(5) . . . . ?
C15 C14 C13 C12 -4.28(9) . . . . ?
C15 C16 C17 C18 0.25(12) . . . . ?
C9 N1 C13 C14 -178.13(5) . . . . ?
C9 N1 C13 C12 1.66(8) . . . . ?
C9 C10 C11 C12 0.77(10) . . . . ?
C18 N2 C14 C13 178.52(6) . . . . ?
C18 N2 C14 C15 0.14(9) . . . . ?
C11 C10 C9 N1 -0.56(10) . . . . ?
C21A N3A C19A O5A -179.97(19) . . . . ?
C20A N3A C19A O5A 4.9(3) . . . . ?
C21B N3B C19B O5B 177.3(14) . . . . ?
C20B N3B C19B O5B 7(2) . . . . ?


_olex2_submission_original_sample_id UTD-100@71
_olex2_submission_special_instructions 'No special instructions were received'
