# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_mo_20181206a_0ma_b
_database_code_depnum_ccdc_archive 'CCDC 1953571'
loop_
_audit_author_name
_audit_author_address
Cu
;Zhongyuan University of Technology
China
;
_audit_update_record             
;
2019-09-14 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 Cu N4 O6'
_chemical_formula_sum            'C31 H22 Cu N4 O6'
_chemical_formula_weight         610.06
_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                   11.8376(2)
_cell_length_b                   19.8062(4)
_cell_length_c                   11.5994(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.4650(10)
_cell_angle_gamma                90
_cell_volume                     2714.60(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0665 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.9645.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4356
_reflns_number_total             5032
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.522
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     613
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.172
_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)+(0.1096P)²+10.1671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2012
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
4.a Rotating group:
 O6(H6A,H6B)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12),
 C13(H13), C15(H15), C17(H17), C19(H19), C22(H22), C23(H23), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_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
C25 C 0.1972(6) 0.2674(5) 0.4027(7) 0.0769(14) Uani 1 1 d . U . . .
H25 H 0.173509 0.282930 0.329524 0.092 Uiso 1 1 calc R . . . .
Cu1 Cu 0.50258(4) 0.28630(2) 0.62204(4) 0.0235(2) Uani 1 1 d . U . . .
O1 O 1.0524(6) -0.1418(3) 0.2551(7) 0.110(2) Uani 1 1 d . U . . .
O2 O 0.5589(3) -0.14083(15) 0.7875(3) 0.0316(7) Uani 1 1 d . U . . .
O4 O 0.4871(3) 0.17611(16) 0.7386(3) 0.0342(7) Uani 1 1 d . U . . .
O5 O 0.5549(3) 0.19633(15) 0.5686(3) 0.0285(6) Uani 1 1 d . U . . .
O3 O 0.4631(4) -0.05995(19) 0.8725(4) 0.0532(10) Uani 1 1 d . U . . .
O6 O 0.5574(3) 0.34445(17) 0.4641(3) 0.0372(8) Uani 1 1 d . U . . .
H6A H 0.552331 0.387702 0.475263 0.056 Uiso 1 1 d GR . . . .
H6B H 0.514356 0.333910 0.403424 0.056 Uiso 1 1 d GR . . . .
N1 N 0.3451(3) 0.2654(2) 0.5526(4) 0.0359(8) Uani 1 1 d . U . . .
N2 N 0.0068(4) 0.2308(3) 0.4365(4) 0.0473(10) Uani 1 1 d . U . . .
N3 N -0.0059(4) 0.2093(2) 0.3371(4) 0.0468(10) Uani 1 1 d . U . . .
N4 N 0.6590(3) 0.3000(2) 0.7008(3) 0.0297(7) Uani 1 1 d . U . . .
C1 C 1.0705(7) 0.0320(4) 0.1673(7) 0.0714(14) Uani 1 1 d . U . . .
H1 H 1.016056 0.051415 0.211283 0.086 Uiso 1 1 calc R . . . .
C2 C 1.1336(7) 0.0719(4) 0.0977(7) 0.0777(15) Uani 1 1 d . U . . .
H2 H 1.120873 0.118255 0.094868 0.093 Uiso 1 1 calc R . . . .
C3 C 1.2149(7) 0.0442(4) 0.0326(7) 0.0730(14) Uani 1 1 d . U . . .
H3 H 1.256041 0.071154 -0.015340 0.088 Uiso 1 1 calc R . . . .
C4 C 1.2340(6) -0.0228(4) 0.0393(7) 0.0699(14) Uani 1 1 d . U . . .
H4 H 1.289252 -0.042025 -0.003905 0.084 Uiso 1 1 calc R . . . .
C5 C 1.1730(6) -0.0631(4) 0.1091(6) 0.0678(14) Uani 1 1 d . U . . .
H5 H 1.189120 -0.108946 0.114317 0.081 Uiso 1 1 calc R . . . .
C6 C 1.0883(6) -0.0364(4) 0.1714(6) 0.0645(12) Uani 1 1 d . U . . .
C7 C 1.0268(7) -0.0823(4) 0.2485(7) 0.0702(13) Uani 1 1 d . U . . .
C8 C 0.9379(6) -0.0564(3) 0.3238(6) 0.0618(12) Uani 1 1 d . U . . .
C9 C 0.8485(6) -0.0171(3) 0.2866(6) 0.0594(12) Uani 1 1 d . U . . .
H9 H 0.843214 -0.001700 0.210721 0.071 Uiso 1 1 calc R . . . .
C10 C 0.7648(5) 0.0004(3) 0.3607(5) 0.0527(11) Uani 1 1 d . U . . .
H10 H 0.704091 0.026762 0.332922 0.063 Uiso 1 1 calc R . . . .
C11 C 0.7702(5) -0.0203(3) 0.4733(5) 0.0431(10) Uani 1 1 d . U . . .
C12 C 0.8628(5) -0.0602(3) 0.5131(6) 0.0539(12) Uani 1 1 d . U . . .
H12 H 0.868353 -0.074898 0.589388 0.065 Uiso 1 1 calc R . . . .
C13 C 0.9456(6) -0.0777(3) 0.4395(6) 0.0603(12) Uani 1 1 d . U . . .
H13 H 1.006865 -0.103848 0.466730 0.072 Uiso 1 1 calc R . . . .
C14 C 0.6834(4) -0.0012(2) 0.5551(4) 0.0356(9) Uani 1 1 d . U . . .
C15 C 0.6445(4) 0.0649(2) 0.5596(4) 0.0319(9) Uani 1 1 d . U . . .
H15 H 0.668273 0.096417 0.506848 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5702(4) 0.0844(2) 0.6420(4) 0.0283(8) Uani 1 1 d . U . . .
C17 C 0.5329(4) 0.0371(2) 0.7188(4) 0.0289(8) Uani 1 1 d . U . . .
H17 H 0.483672 0.050128 0.774301 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5685(4) -0.0301(2) 0.7138(4) 0.0300(8) Uani 1 1 d . U . . .
C19 C 0.6440(4) -0.0482(2) 0.6325(4) 0.0336(9) Uani 1 1 d . U . . .
H19 H 0.668876 -0.092653 0.629538 0.040 Uiso 1 1 calc R . . . .
C20 C 0.5343(4) 0.1571(2) 0.6517(4) 0.0274(8) Uani 1 1 d . U . . .
C21 C 0.5265(4) -0.0800(2) 0.7990(4) 0.0312(8) Uani 1 1 d . U . . .
C22 C 0.2650(5) 0.2486(4) 0.6190(6) 0.0614(12) Uani 1 1 d . U . . .
H22 H 0.284830 0.244350 0.697517 0.074 Uiso 1 1 calc R . . . .
C23 C 0.1543(5) 0.2366(4) 0.5842(6) 0.0606(12) Uani 1 1 d . U . . .
H23 H 0.101393 0.226174 0.637601 0.073 Uiso 1 1 calc R . . . .
C24 C 0.1247(5) 0.2401(3) 0.4737(5) 0.0513(11) Uani 1 1 d . U . . .
C26 C 0.3128(6) 0.2714(5) 0.4450(6) 0.0751(14) Uani 1 1 d . U . . .
H26 H 0.367620 0.278713 0.392237 0.090 Uiso 1 1 calc R . . . .
C27 C -0.1229(4) 0.2037(3) 0.2985(5) 0.0405(10) Uani 1 1 d . U . . .
C28 C -0.2142(5) 0.2045(3) 0.3674(5) 0.0414(11) Uani 1 1 d . U . . .
H28 H -0.203124 0.206018 0.447453 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6782(4) 0.2970(2) 0.8156(4) 0.0336(9) Uani 1 1 d . U . . .
H29 H 0.616776 0.295869 0.861848 0.040 Uiso 1 1 calc R . . . .
C30 C 0.7482(4) 0.3052(3) 0.6355(5) 0.0406(10) Uani 1 1 d . U . . .
H30 H 0.735201 0.309692 0.555992 0.049 Uiso 1 1 calc R . . . .
C31 C -0.1428(5) 0.1960(3) 0.1809(5) 0.0487(12) Uani 1 1 d . U . . .
H31 H -0.082836 0.191641 0.133197 0.058 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25 H25 0.9300 . ?
C25 C24 1.340(9) . ?
C25 C26 1.428(10) . ?
Cu1 O2 1.951(3) 2_656 ?
Cu1 O5 1.997(3) . ?
Cu1 O6 2.291(3) . ?
Cu1 N1 2.028(4) . ?
Cu1 N4 2.033(4) . ?
O1 C7 1.217(9) . ?
O2 C21 1.274(6) . ?
O4 C20 1.241(5) . ?
O5 C20 1.273(5) . ?
O3 C21 1.235(6) . ?
O6 H6A 0.8690 . ?
O6 H6B 0.8686 . ?
N1 C22 1.301(7) . ?
N1 C26 1.288(8) . ?
N2 N3 1.229(7) . ?
N2 C24 1.448(7) . ?
N3 C27 1.434(7) . ?
N4 C29 1.338(6) . ?
N4 C30 1.340(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(10) . ?
C1 C6 1.371(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.347(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(9) . ?
C6 C7 1.495(10) . ?
C7 C8 1.498(9) . ?
C8 C9 1.363(10) . ?
C8 C13 1.405(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(8) . ?
C11 C12 1.406(8) . ?
C11 C14 1.489(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(7) . ?
C14 C19 1.393(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C16 C17 1.383(6) . ?
C16 C20 1.506(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(6) . ?
C18 C19 1.384(6) . ?
C18 C21 1.504(6) . ?
C19 H19 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.369(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.309(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(8) . ?
C27 C31 1.379(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(7) 4_465 ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.364(8) 4_666 ?
C31 H31 0.9300 . ?

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
C24 C25 H25 121.7 . . ?
C24 C25 C26 116.6(7) . . ?
C26 C25 H25 121.7 . . ?
O2 Cu1 O5 163.65(13) 2_656 . ?
O2 Cu1 O6 101.03(13) 2_656 . ?
O2 Cu1 N1 90.03(15) 2_656 . ?
O2 Cu1 N4 91.06(14) 2_656 . ?
O5 Cu1 O6 95.30(13) . . ?
O5 Cu1 N1 89.40(15) . . ?
O5 Cu1 N4 88.16(14) . . ?
N1 Cu1 O6 94.75(15) . . ?
N1 Cu1 N4 174.94(16) . . ?
N4 Cu1 O6 89.89(14) . . ?
C21 O2 Cu1 121.2(3) . 2_646 ?
C20 O5 Cu1 103.5(3) . . ?
Cu1 O6 H6A 110.5 . . ?
Cu1 O6 H6B 110.3 . . ?
H6A O6 H6B 108.4 . . ?
C22 N1 Cu1 120.2(4) . . ?
C26 N1 Cu1 125.3(4) . . ?
C26 N1 C22 114.4(5) . . ?
N3 N2 C24 112.6(5) . . ?
N2 N3 C27 112.4(5) . . ?
C29 N4 Cu1 122.5(3) . . ?
C29 N4 C30 118.3(4) . . ?
C30 N4 Cu1 118.9(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 119.9(7) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(8) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(7) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.4(7) . . ?
C1 C6 C7 122.8(6) . . ?
C5 C6 C7 118.6(6) . . ?
O1 C7 C6 119.8(6) . . ?
O1 C7 C8 118.4(7) . . ?
C6 C7 C8 121.6(6) . . ?
C9 C8 C7 124.8(7) . . ?
C9 C8 C13 118.6(6) . . ?
C13 C8 C7 116.5(6) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C14 122.6(5) . . ?
C12 C11 C14 119.2(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C11 120.5(4) . . ?
C15 C14 C19 118.7(4) . . ?
C19 C14 C11 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C20 120.6(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 C20 119.8(4) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C21 119.0(4) . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 C21 122.0(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
O4 C20 O5 123.0(4) . . ?
O4 C20 C16 119.6(4) . . ?
O5 C20 C16 117.4(4) . . ?
O2 C21 C18 116.0(4) . . ?
O3 C21 O2 125.2(4) . . ?
O3 C21 C18 118.8(4) . . ?
N1 C22 H22 117.0 . . ?
N1 C22 C23 126.1(6) . . ?
C23 C22 H22 117.0 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.3(6) . . ?
C24 C23 H23 120.8 . . ?
C25 C24 N2 120.7(6) . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 N2 118.8(5) . . ?
C25 C26 H26 118.3 . . ?
N1 C26 C25 123.4(7) . . ?
N1 C26 H26 118.3 . . ?
C28 C27 N3 126.3(5) . . ?
C31 C27 N3 114.9(5) . . ?
C31 C27 C28 118.7(5) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(5) 4_465 . ?
C29 C28 H28 120.6 4_465 . ?
N4 C29 C28 122.2(5) . 4_666 ?
N4 C29 H29 118.9 . . ?
C28 C29 H29 118.9 4_666 . ?
N4 C30 H30 118.7 . . ?
N4 C30 C31 122.7(5) . 4_666 ?
C31 C30 H30 118.7 4_666 . ?
C27 C31 H31 120.5 . . ?
C30 C31 C27 119.0(5) 4_465 . ?
C30 C31 H31 120.5 4_465 . ?

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 O2 C21 O3 6.6(7) 2_646 . . . ?
Cu1 O2 C21 C18 -172.3(3) 2_646 . . . ?
Cu1 O5 C20 O4 3.1(5) . . . . ?
Cu1 O5 C20 C16 -176.7(3) . . . . ?
Cu1 N1 C22 C23 176.6(6) . . . . ?
Cu1 N1 C26 C25 -168.9(6) . . . . ?
Cu1 N4 C29 C28 169.4(4) . . . 4_666 ?
Cu1 N4 C30 C31 -169.7(5) . . . 4_666 ?
O1 C7 C8 C9 -132.3(10) . . . . ?
O1 C7 C8 C13 44.1(12) . . . . ?
N1 C22 C23 C24 2.2(13) . . . . ?
N2 N3 C27 C28 -15.9(8) . . . . ?
N2 N3 C27 C31 164.9(5) . . . . ?
N3 N2 C24 C25 42.3(9) . . . . ?
N3 N2 C24 C23 -153.6(7) . . . . ?
N3 C27 C28 C29 175.7(5) . . . 4_465 ?
N3 C27 C31 C30 -175.6(5) . . . 4_465 ?
C1 C2 C3 C4 -1.3(14) . . . . ?
C1 C6 C7 O1 -174.3(9) . . . . ?
C1 C6 C7 C8 2.2(13) . . . . ?
C2 C1 C6 C5 2.8(13) . . . . ?
C2 C1 C6 C7 177.3(8) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C3 C4 C5 C6 2.0(13) . . . . ?
C4 C5 C6 C1 -3.6(13) . . . . ?
C4 C5 C6 C7 -178.4(8) . . . . ?
C5 C6 C7 O1 0.2(13) . . . . ?
C5 C6 C7 C8 176.7(8) . . . . ?
C6 C1 C2 C3 -0.4(14) . . . . ?
C6 C7 C8 C9 51.1(12) . . . . ?
C6 C7 C8 C13 -132.5(8) . . . . ?
C7 C8 C9 C10 174.9(7) . . . . ?
C7 C8 C13 C12 -175.4(7) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C8 C13 C12 1.3(11) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C9 C10 C11 C14 178.7(6) . . . . ?
C10 C11 C12 C13 -0.1(9) . . . . ?
C10 C11 C14 C15 -44.7(8) . . . . ?
C10 C11 C14 C19 138.6(6) . . . . ?
C11 C12 C13 C8 -0.5(10) . . . . ?
C11 C14 C15 C16 -174.8(5) . . . . ?
C11 C14 C19 C18 176.0(5) . . . . ?
C12 C11 C14 C15 134.1(6) . . . . ?
C12 C11 C14 C19 -42.6(8) . . . . ?
C13 C8 C9 C10 -1.5(11) . . . . ?
C14 C11 C12 C13 -178.9(6) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C14 C15 C16 C20 175.9(4) . . . . ?
C15 C14 C19 C18 -0.8(8) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C15 C16 C20 O4 -165.7(4) . . . . ?
C15 C16 C20 O5 14.1(7) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C16 C17 C18 C21 179.8(4) . . . . ?
C17 C16 C20 O4 11.5(7) . . . . ?
C17 C16 C20 O5 -168.7(4) . . . . ?
C17 C18 C19 C14 -1.0(7) . . . . ?
C17 C18 C21 O2 177.7(4) . . . . ?
C17 C18 C21 O3 -1.2(7) . . . . ?
C19 C14 C15 C16 2.0(8) . . . . ?
C19 C18 C21 O2 -4.2(7) . . . . ?
C19 C18 C21 O3 176.9(5) . . . . ?
C20 C16 C17 C18 -177.7(4) . . . . ?
C21 C18 C19 C14 -179.1(5) . . . . ?
C22 N1 C26 C25 6.6(12) . . . . ?
C22 C23 C24 C25 -12.5(12) . . . . ?
C22 C23 C24 N2 -177.0(6) . . . . ?
C24 C25 C26 N1 -16.7(14) . . . . ?
C24 N2 N3 C27 -176.8(5) . . . . ?
C26 C25 C24 N2 -177.0(7) . . . . ?
C26 C25 C24 C23 18.9(12) . . . . ?
C26 N1 C22 C23 0.8(11) . . . . ?
C28 C27 C31 C30 5.2(9) . . . 4_465 ?
C29 N4 C30 C31 3.4(8) . . . 4_666 ?
C30 N4 C29 C28 -3.4(7) . . . 4_666 ?
C31 C27 C28 C29 -5.1(8) . . . 4_465 ?

_olex2_submission_special_instructions 'No special instructions were received'
