# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_100k
_database_code_depnum_ccdc_archive 'CCDC 2065544'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Cu N5 O15'
_chemical_formula_sum            'C21 H17 Cu N5 O15'
_chemical_formula_weight         642.93
_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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1052(11)
_cell_length_b                   13.4854(4)
_cell_length_c                   8.4582(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.366(4)
_cell_angle_gamma                90
_cell_volume                     2407.26(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.83
_cell_measurement_theta_min      26.07
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.827604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10865
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.797
_diffrn_reflns_theta_min         3.890
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1958
_reflns_number_total             2319
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.057
_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)+(0.0508P)²+0.7181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Riding coordinates:
 O1(H1), O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C11(H11)
;
_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
Cu1 Cu 1.000000 0.39893(3) 0.750000 0.01561(13) Uani 1 2 d S T P . .
N1 N 1.000000 0.25139(15) 0.750000 0.0122(4) Uani 1 2 d S T P . .
N2 N 0.63034(8) 0.38968(12) 0.68400(19) 0.0195(4) Uani 1 1 d . . . . .
N3 N 0.75367(8) 0.34513(12) 0.19993(19) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.95475(6) 0.36212(9) 0.99817(14) 0.0170(3) Uani 1 1 d . . . . .
H1 H 0.919147 0.386923 1.018018 0.025 Uiso 1 1 d R U . . .
O2 O 0.91610(6) 0.39686(10) 0.64212(15) 0.0184(3) Uani 1 1 d . . . . .
O3 O 0.85718(7) 0.43031(11) 0.85629(15) 0.0254(3) Uani 1 1 d . . . . .
O4 O 0.62899(7) 0.42744(11) 0.81583(15) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.58405(7) 0.35388(12) 0.61611(18) 0.0284(3) Uani 1 1 d . . . . .
O6 O 0.70534(7) 0.35879(12) 0.12203(16) 0.0292(4) Uani 1 1 d . . . . .
O7 O 0.80408(7) 0.31676(12) 0.14636(17) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.94395(9) 0.25825(14) 1.0051(2) 0.0181(4) Uani 1 1 d . . . . .
H1A H 0.897695 0.246058 1.005284 0.022 Uiso 1 1 calc R U . . .
H1B H 0.961508 0.232474 1.105792 0.022 Uiso 1 1 calc R U . . .
C2 C 0.97308(8) 0.20130(13) 0.86941(19) 0.0127(4) Uani 1 1 d . . . . .
C3 C 0.97135(8) 0.09871(13) 0.8714(2) 0.0138(4) Uani 1 1 d . . . . .
H3 H 0.950828 0.064434 0.954808 0.017 Uiso 1 1 calc R U . . .
C4 C 1.000000 0.04681(18) 0.750000 0.0135(5) Uani 1 2 d S T P . .
H4 H 1.000001 -0.023639 0.750001 0.016 Uiso 1 2 calc R U P . .
C5 C 0.86427(9) 0.40974(14) 0.7138(2) 0.0183(4) Uani 1 1 d . . . . .
C6 C 0.80450(9) 0.39606(13) 0.6164(2) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.74614(9) 0.40068(13) 0.6917(2) 0.0175(4) Uani 1 1 d . . . . .
H7 H 0.743760 0.413170 0.802026 0.021 Uiso 1 1 calc R U . . .
C9 C 0.69192(9) 0.36888(14) 0.4414(2) 0.0176(4) Uani 1 1 d . . . . .
H9 H 0.653916 0.360392 0.382114 0.021 Uiso 1 1 calc R U . . .
C10 C 0.75106(9) 0.36424(14) 0.3723(2) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.80720(9) 0.37647(13) 0.4543(2) 0.0166(4) Uani 1 1 d . . . . .
H11 H 0.846765 0.371695 0.401907 0.020 Uiso 1 1 calc R U . . .
C16 C 0.69171(9) 0.38672(13) 0.6027(2) 0.0176(4) Uani 1 1 d . . . . .
O1W O 0.98717(16) 0.54224(17) 0.7660(6) 0.0160(9) Uani 0.5 1 d . . P . .
H1W H 1.012807 0.574250 0.822539 0.024 Uiso 1 1 d 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
Cu1 N1 1.990(2) . ?
Cu1 O1 2.3643(13) 2_756 ?
Cu1 O1 2.3644(13) . ?
Cu1 O2 1.9871(13) . ?
Cu1 O2 1.9871(13) 2_756 ?
Cu1 O1W 1.956(2) 2_756 ?
Cu1 O1W 1.956(2) . ?
N1 C2 1.344(2) . ?
N1 C2 1.344(2) 2_756 ?
N2 O4 1.226(2) . ?
N2 O5 1.229(2) . ?
N2 C16 1.471(2) . ?
N3 O6 1.225(2) . ?
N3 O7 1.221(2) . ?
N3 C10 1.482(2) . ?
O1 H1 0.8403 . ?
O1 C1 1.420(2) . ?
O2 C5 1.266(2) . ?
O3 C5 1.247(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(2) . ?
C2 C3 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.514(3) . ?
C6 C7 1.392(3) . ?
C6 C11 1.397(2) . ?
C7 H7 0.9500 . ?
C7 C16 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C9 C16 1.386(3) . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
O1W O1W 0.607(5) 2_756 ?
O1W H1W 0.8393 . ?
O1W H1W 0.865(9) 2_756 ?

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 Cu1 O1 77.88(3) . . ?
N1 Cu1 O1 77.88(3) . 2_756 ?
O1 Cu1 O1 155.76(6) 2_756 . ?
O2 Cu1 N1 89.20(4) 2_756 . ?
O2 Cu1 N1 89.20(4) . . ?
O2 Cu1 O1 92.34(5) . . ?
O2 Cu1 O1 87.32(5) . 2_756 ?
O2 Cu1 O1 87.32(5) 2_756 . ?
O2 Cu1 O1 92.34(5) 2_756 2_756 ?
O2 Cu1 O2 178.39(8) 2_756 . ?
O1W Cu1 N1 171.07(7) 2_756 . ?
O1W Cu1 N1 171.07(7) . . ?
O1W Cu1 O1 109.01(13) 2_756 . ?
O1W Cu1 O1 95.10(12) 2_756 2_756 ?
O1W Cu1 O1 109.01(13) . 2_756 ?
O1W Cu1 O1 95.11(12) . . ?
O1W Cu1 O2 85.54(15) 2_756 2_756 ?
O1W Cu1 O2 85.54(15) . . ?
O1W Cu1 O2 96.05(15) 2_756 . ?
O1W Cu1 O2 96.05(15) . 2_756 ?
O1W Cu1 O1W 17.86(15) 2_756 . ?
C2 N1 Cu1 120.17(11) 2_756 . ?
C2 N1 Cu1 120.17(11) . . ?
C2 N1 C2 119.7(2) 2_756 . ?
O4 N2 O5 124.40(17) . . ?
O4 N2 C16 117.51(16) . . ?
O5 N2 C16 118.09(15) . . ?
O6 N3 C10 117.85(16) . . ?
O7 N3 O6 124.91(16) . . ?
O7 N3 C10 117.24(16) . . ?
Cu1 O1 H1 117.4 . . ?
C1 O1 Cu1 108.02(10) . . ?
C1 O1 H1 103.9 . . ?
C5 O2 Cu1 123.25(12) . . ?
O1 C1 H1A 108.8 . . ?
O1 C1 H1B 108.8 . . ?
O1 C1 C2 113.77(15) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C2 C1 119.35(16) . . ?
N1 C2 C3 121.53(16) . . ?
C3 C2 C1 119.12(15) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.97(16) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C3 119.3(2) 2_756 . ?
C3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 2_756 . ?
O2 C5 C6 116.24(16) . . ?
O3 C5 O2 127.07(18) . . ?
O3 C5 C6 116.67(17) . . ?
C7 C6 C5 118.83(16) . . ?
C7 C6 C11 119.95(17) . . ?
C11 C6 C5 121.20(17) . . ?
C6 C7 H7 120.7 . . ?
C16 C7 C6 118.66(17) . . ?
C16 C7 H7 120.7 . . ?
C10 C9 H9 122.2 . . ?
C10 C9 C16 115.63(18) . . ?
C16 C9 H9 122.2 . . ?
C9 C10 N3 117.58(17) . . ?
C11 C10 N3 118.60(17) . . ?
C11 C10 C9 123.83(17) . . ?
C6 C11 H11 120.8 . . ?
C10 C11 C6 118.41(18) . . ?
C10 C11 H11 120.8 . . ?
C7 C16 N2 118.24(17) . . ?
C7 C16 C9 123.51(18) . . ?
C9 C16 N2 118.25(17) . . ?
Cu1 O1W H1W 117.3 . . ?
Cu1 O1W H1W 115.6(5) . 2_756 ?
O1W O1W Cu1 81.07(7) 2_756 . ?
O1W O1W H1W 71.4 2_756 . ?
O1W O1W H1W 66.9(7) 2_756 2_756 ?
H1W O1W H1W 103.5 . 2_756 ?

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 N1 C2 C1 -1.15(17) . . . . ?
Cu1 N1 C2 C3 178.86(12) . . . . ?
Cu1 O1 C1 C2 9.23(17) . . . . ?
Cu1 O2 C5 O3 4.0(3) . . . . ?
Cu1 O2 C5 C6 -174.33(12) . . . . ?
N1 C2 C3 C4 2.2(2) . . . . ?
N3 C10 C11 C6 178.99(16) . . . . ?
O1 C1 C2 N1 -6.5(2) . . . . ?
O1 C1 C2 C3 173.50(15) . . . . ?
O2 C5 C6 C7 174.44(16) . . . . ?
O2 C5 C6 C11 -3.9(3) . . . . ?
O3 C5 C6 C7 -4.1(3) . . . . ?
O3 C5 C6 C11 177.62(17) . . . . ?
O4 N2 C16 C7 17.3(2) . . . . ?
O4 N2 C16 C9 -163.50(17) . . . . ?
O5 N2 C16 C7 -162.36(17) . . . . ?
O5 N2 C16 C9 16.9(2) . . . . ?
O6 N3 C10 C9 17.8(3) . . . . ?
O6 N3 C10 C11 -162.16(17) . . . . ?
O7 N3 C10 C9 -162.19(18) . . . . ?
O7 N3 C10 C11 17.9(3) . . . . ?
C1 C2 C3 C4 -177.75(13) . . . . ?
C2 N1 C2 C1 178.86(17) 2_756 . . . ?
C2 N1 C2 C3 -1.14(12) 2_756 . . . ?
C2 C3 C4 C3 -1.08(11) . . . 2_756 ?
C5 C6 C7 C16 -179.08(16) . . . . ?
C5 C6 C11 C10 179.67(16) . . . . ?
C6 C7 C16 N2 178.75(15) . . . . ?
C6 C7 C16 C9 -0.4(3) . . . . ?
C7 C6 C11 C10 1.4(3) . . . . ?
C9 C10 C11 C6 -0.9(3) . . . . ?
C10 C9 C16 N2 -178.29(16) . . . . ?
C10 C9 C16 C7 0.9(3) . . . . ?
C11 C6 C7 C16 -0.7(3) . . . . ?
C16 C9 C10 N3 179.90(16) . . . . ?
C16 C9 C10 C11 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_295k
_database_code_depnum_ccdc_archive 'CCDC 2065545'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2022-02-19 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Cu N5 O15'
_chemical_formula_sum            'C21 H17 Cu N5 O15'
_chemical_formula_weight         642.93
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1547(4)
_cell_length_b                   13.7108(3)
_cell_length_c                   8.51570(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.3970(10)
_cell_angle_gamma                90
_cell_volume                     2469.90(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28708
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.4758
_cell_measurement_theta_min      3.0714
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.611
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0284 before and 0.0229 after correction.
The Ratio of minimum to maximum transmission is 0.8276.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.5604
_exptl_crystal_size_mid          0.3749
_exptl_crystal_size_min          0.182
_exptl_special_details           
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            48688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean 10.4340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -45.0000  240.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -75.0000  120.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -75.0000    0.0000    0.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -45.0000  240.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00  -33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -45.0000    0.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  -37.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -45.0000    0.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega  -90.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511  -75.0000  120.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega  -45.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511   72.0000   56.0000    0.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  9 omega  -45.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511   75.0000    0.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega  -39.00   14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511   45.0000  240.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 phi     92.00  150.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   11.8293    0.0000     -        0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega    1.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293   75.0000  120.0000    0.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega    1.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -103.0000   88.0000    0.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293   45.0000  240.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   -5.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -98.0000  342.0000    0.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 16 omega  -62.00  -34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -45.0000    0.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -126.0000  160.0000    0.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 18 omega  -13.00   40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -45.0000  240.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega  -11.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -45.0000  120.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293   45.0000  120.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 21 omega   17.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -124.0000  134.0000    0.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -127.0000  285.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   11.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -45.0000    0.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   -1.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -104.0000  143.0000    0.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 25 omega  -39.00   14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -11.7511   45.0000  120.0000    0.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 26 omega   19.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293 -126.0000  160.0000    0.0000    0.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   -5.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       11.8293  -98.0000  342.0000    0.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 phi   -180.00 -118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -11.7511    0.0000     -        0.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
 29 phi   -122.00  -59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -11.7511    0.0000     -        0.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 30 phi    -62.00    1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -11.7511    0.0000     -        0.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 31 phi     -2.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
 -40.0000  -11.7511    0.0000     -        0.0000    0.0000 32
;
_diffrn_measurement_device_type  'Rigaku OD Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2554
_reflns_number_total             3303
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.073
_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)+(0.0496P)²+1.8844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O1W(0.5)
3.a Riding coordinates:
 O1(H1), O1W(H1W)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 1.000000 0.39969(2) 0.750000 0.03174(11) Uani 1 2 d S T P . .
N1 N 1.000000 0.25427(14) 0.750000 0.0285(4) Uani 1 2 d S T P . .
N2 N 0.63217(8) 0.39120(13) 0.6833(2) 0.0468(4) Uani 1 1 d . . . . .
N3 N 0.75567(10) 0.34515(14) 0.2036(2) 0.0522(4) Uani 1 1 d . . . . .
O1 O 0.95508(6) 0.36252(9) 0.99860(14) 0.0362(3) Uani 1 1 d . . . . .
H1 H 0.920894 0.385849 1.023614 0.054 Uiso 1 1 d R U . . .
O2 O 0.91667(6) 0.39796(9) 0.64187(16) 0.0395(3) Uani 1 1 d . . . . .
O3 O 0.85776(7) 0.42822(13) 0.85426(16) 0.0529(4) Uani 1 1 d . . . . .
O4 O 0.63050(7) 0.42722(14) 0.8130(2) 0.0621(4) Uani 1 1 d . . . . .
O5 O 0.58625(7) 0.35796(17) 0.6164(2) 0.0772(6) Uani 1 1 d . . . . .
O6 O 0.70758(10) 0.35587(18) 0.1273(2) 0.0838(6) Uani 1 1 d . . . . .
O7 O 0.80583(10) 0.31899(18) 0.1509(2) 0.0840(6) Uani 1 1 d . . . . .
C1 C 0.94614(10) 0.26056(15) 1.0057(2) 0.0462(5) Uani 1 1 d . . . . .
H1A H 0.901145 0.247209 1.009454 0.055 Uiso 1 1 calc R U . . .
H1B H 0.964861 0.236410 1.102425 0.055 Uiso 1 1 calc R U . . .
C2 C 0.97407(7) 0.20511(13) 0.86973(18) 0.0317(3) Uani 1 1 d . . . . .
C3 C 0.97244(9) 0.10444(13) 0.8715(2) 0.0382(4) Uani 1 1 d . . . . .
H3 H 0.953040 0.071411 0.953522 0.046 Uiso 1 1 calc R U . . .
C4 C 1.000000 0.05339(19) 0.750000 0.0405(6) Uani 1 2 d S T P . .
H4 H 1.000001 -0.014435 0.750001 0.049 Uiso 1 2 calc R U P . .
C5 C 0.86505(8) 0.40912(13) 0.7132(2) 0.0363(4) Uani 1 1 d . . . . .
C6 C 0.80564(8) 0.39619(12) 0.6157(2) 0.0328(3) Uani 1 1 d . . . . .
C7 C 0.74769(8) 0.40085(12) 0.6902(2) 0.0351(4) Uani 1 1 d . . . . .
H7 H 0.745457 0.412800 0.797562 0.042 Uiso 1 1 calc R U . . .
C9 C 0.69405(9) 0.36926(14) 0.4429(2) 0.0399(4) Uani 1 1 d . . . . .
H9 H 0.656931 0.360693 0.385340 0.048 Uiso 1 1 calc R U . . .
C10 C 0.75266(9) 0.36451(13) 0.3736(2) 0.0378(4) Uani 1 1 d . . . . .
C11 C 0.80855(8) 0.37719(13) 0.4558(2) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.847272 0.373093 0.405193 0.043 Uiso 1 1 calc R U . . .
C16 C 0.69345(8) 0.38745(13) 0.6024(2) 0.0372(4) Uani 1 1 d . . . . .
O1W O 0.9889(3) 0.54088(16) 0.7656(10) 0.0414(14) Uani 0.5 1 d . . P . .
H1W H 1.013571 0.572984 0.819430 0.062 Uiso 1 1 d 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
Cu1 N1 1.994(2) . ?
Cu1 O1 2.3817(12) . ?
Cu1 O1 2.3817(12) 2_756 ?
Cu1 O2 1.9833(12) . ?
Cu1 O2 1.9833(12) 2_756 ?
Cu1 O1W 1.955(2) 2_756 ?
Cu1 O1W 1.955(2) . ?
N1 C2 1.3426(19) 2_756 ?
N1 C2 1.3426(19) . ?
N2 O4 1.211(2) . ?
N2 O5 1.212(2) . ?
N2 C16 1.473(2) . ?
N3 O6 1.213(2) . ?
N3 O7 1.210(3) . ?
N3 C10 1.473(3) . ?
O1 H1 0.8203 . ?
O1 C1 1.412(2) . ?
O2 C5 1.263(2) . ?
O3 C5 1.240(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(2) . ?
C2 C3 1.381(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.512(2) . ?
C6 C7 1.386(3) . ?
C6 C11 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C16 1.378(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C9 C16 1.381(3) . ?
C10 C11 1.381(2) . ?
C11 H11 0.9300 . ?
O1W O1W 0.540(9) 2_756 ?
O1W H1W 0.8200 . ?
O1W H1W 0.848(15) 2_756 ?

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 Cu1 O1 77.64(3) . . ?
N1 Cu1 O1 77.64(3) . 2_756 ?
O1 Cu1 O1 155.29(6) 2_756 . ?
O2 Cu1 N1 89.31(4) 2_756 . ?
O2 Cu1 N1 89.31(4) . . ?
O2 Cu1 O1 92.94(5) . . ?
O2 Cu1 O1 92.94(5) 2_756 2_756 ?
O2 Cu1 O1 86.76(5) . 2_756 ?
O2 Cu1 O1 86.76(5) 2_756 . ?
O2 Cu1 O2 178.63(8) 2_756 . ?
O1W Cu1 N1 172.06(14) 2_756 . ?
O1W Cu1 N1 172.06(13) . . ?
O1W Cu1 O1 108.7(2) . 2_756 ?
O1W Cu1 O1 95.91(19) 2_756 2_756 ?
O1W Cu1 O1 95.91(19) . . ?
O1W Cu1 O1 108.7(2) 2_756 . ?
O1W Cu1 O2 86.4(3) 2_756 2_756 ?
O1W Cu1 O2 95.0(3) 2_756 . ?
O1W Cu1 O2 95.0(3) . 2_756 ?
O1W Cu1 O2 86.4(3) . . ?
O1W Cu1 O1W 15.9(3) 2_756 . ?
C2 N1 Cu1 120.14(10) 2_756 . ?
C2 N1 Cu1 120.14(10) . . ?
C2 N1 C2 119.7(2) . 2_756 ?
O4 N2 O5 123.64(19) . . ?
O4 N2 C16 118.18(17) . . ?
O5 N2 C16 118.18(18) . . ?
O6 N3 C10 117.6(2) . . ?
O7 N3 O6 124.9(2) . . ?
O7 N3 C10 117.56(18) . . ?
Cu1 O1 H1 120.3 . . ?
C1 O1 Cu1 107.71(10) . . ?
C1 O1 H1 104.9 . . ?
C5 O2 Cu1 122.98(12) . . ?
O1 C1 H1A 108.7 . . ?
O1 C1 H1B 108.7 . . ?
O1 C1 C2 114.38(15) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C2 C1 119.60(16) . . ?
N1 C2 C3 121.38(16) . . ?
C3 C2 C1 119.02(15) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.16(17) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C3 119.1(2) 2_756 . ?
C3 C4 H4 120.4 . . ?
C3 C4 H4 120.4 2_756 . ?
O2 C5 C6 116.13(16) . . ?
O3 C5 O2 127.24(17) . . ?
O3 C5 C6 116.62(16) . . ?
C7 C6 C5 118.55(15) . . ?
C7 C6 C11 120.22(16) . . ?
C11 C6 C5 121.21(16) . . ?
C6 C7 H7 120.6 . . ?
C16 C7 C6 118.77(17) . . ?
C16 C7 H7 120.6 . . ?
C10 C9 H9 121.8 . . ?
C10 C9 C16 116.34(16) . . ?
C16 C9 H9 121.8 . . ?
C9 C10 N3 118.30(17) . . ?
C9 C10 C11 123.15(17) . . ?
C11 C10 N3 118.55(17) . . ?
C6 C11 H11 120.7 . . ?
C10 C11 C6 118.51(17) . . ?
C10 C11 H11 120.7 . . ?
C7 C16 N2 118.27(17) . . ?
C7 C16 C9 123.01(17) . . ?
C9 C16 N2 118.71(16) . . ?
Cu1 O1W H1W 119.6 . . ?
Cu1 O1W H1W 117.6(8) . 2_756 ?
O1W O1W Cu1 82.06(13) 2_756 . ?
O1W O1W H1W 68.3(14) 2_756 2_756 ?
O1W O1W H1W 74.0 2_756 . ?
H1W O1W H1W 103.6 . 2_756 ?

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 N1 C2 C1 -1.23(17) . . . . ?
Cu1 N1 C2 C3 178.89(12) . . . . ?
Cu1 O1 C1 C2 7.38(19) . . . . ?
Cu1 O2 C5 O3 4.7(3) . . . . ?
Cu1 O2 C5 C6 -174.33(11) . . . . ?
N1 C2 C3 C4 2.2(2) . . . . ?
N3 C10 C11 C6 179.50(17) . . . . ?
O1 C1 C2 N1 -5.1(2) . . . . ?
O1 C1 C2 C3 174.83(16) . . . . ?
O2 C5 C6 C7 175.55(16) . . . . ?
O2 C5 C6 C11 -2.6(2) . . . . ?
O3 C5 C6 C7 -3.6(2) . . . . ?
O3 C5 C6 C11 178.30(17) . . . . ?
O4 N2 C16 C7 16.6(3) . . . . ?
O4 N2 C16 C9 -164.39(19) . . . . ?
O5 N2 C16 C7 -163.3(2) . . . . ?
O5 N2 C16 C9 15.7(3) . . . . ?
O6 N3 C10 C9 16.1(3) . . . . ?
O6 N3 C10 C11 -163.8(2) . . . . ?
O7 N3 C10 C9 -163.3(2) . . . . ?
O7 N3 C10 C11 16.8(3) . . . . ?
C1 C2 C3 C4 -177.68(15) . . . . ?
C2 N1 C2 C1 178.77(17) 2_756 . . . ?
C2 N1 C2 C3 -1.12(12) 2_756 . . . ?
C2 C3 C4 C3 -1.06(11) . . . 2_756 ?
C5 C6 C7 C16 -178.90(16) . . . . ?
C5 C6 C11 C10 178.95(16) . . . . ?
C6 C7 C16 N2 179.16(15) . . . . ?
C6 C7 C16 C9 0.2(3) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
C9 C10 C11 C6 -0.4(3) . . . . ?
C10 C9 C16 N2 -178.69(16) . . . . ?
C10 C9 C16 C7 0.3(3) . . . . ?
C11 C6 C7 C16 -0.8(2) . . . . ?
C16 C9 C10 N3 179.93(17) . . . . ?
C16 C9 C10 C11 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
