# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_cp1
_database_code_depnum_ccdc_archive 'CCDC 2019236'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.01 svn.r985b505f for OlexSys, GUI svn.r6341)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Cu N4 O3, N O3'
_chemical_formula_sum            'C16 H16 Cu N5 O6'
_chemical_formula_weight         437.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7721(2)
_cell_length_b                   14.5430(5)
_cell_length_c                   26.9652(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3832.18(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.2040
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18368
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.349
_diffrn_reflns_theta_min         3.383
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50   15.00    --   -9.95 -79.00-164.00   52
  2  ω    -61.00  -7.00   0.50   15.00    --   -9.95 130.00  24.00  108
  3  ω    -42.00  15.00   0.50   15.00    --   10.22 -42.00   6.00  114
  4  ω    -19.00  41.00   0.50   15.00    --   -9.95  38.00-120.00  120
  5  ω     36.00  65.00   0.50   15.00    --   10.22  38.00-150.00   58
  6  ω    -19.00  37.00   0.50   15.00    --   10.22 -99.00 -90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083602000
_diffrn_orient_matrix_UB_12      0.0483935000
_diffrn_orient_matrix_UB_13      -0.0008504000
_diffrn_orient_matrix_UB_21      -0.0605925000
_diffrn_orient_matrix_UB_22      -0.0055809000
_diffrn_orient_matrix_UB_23      -0.0141834000
_diffrn_orient_matrix_UB_31      -0.0391059000
_diffrn_orient_matrix_UB_32      -0.0017105000
_diffrn_orient_matrix_UB_33      0.0221483000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3109
_reflns_number_total             4111
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.109
_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     252
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.104
_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)+(0.0321P)²+33.4669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C2-C2A
 1.54 with sigma of 0.01
 C4-C2A
 1.54 with sigma of 0.01
 C2-C2B
 1.54 with sigma of 0.01
 C4-C2B
 1.54 with sigma of 0.01
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=1-FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
6.a Rotating group:
 O3(H3A,H3B)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2A(H2AA,H2AB), C2B(H2BA,H2BB)
6.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C13(H13), N2(H2), C15(H15), C5(H5), C10(H10), C9(H9),
 C8(H8), C7(H7)
6.d Fitted hexagon refined as free rotating group:
 C10(C9,C8,C7,C6,C11)
;
_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 0.16998(7) 0.35089(6) 0.28196(2) 0.0342(2) Uani 1 1 d . U . . .
O1 O 0.3541(4) 0.3377(4) 0.30996(15) 0.0433(12) Uani 1 1 d . U . . .
O2 O 0.4831(4) 0.3586(3) 0.24366(14) 0.0389(11) Uani 1 1 d . U . . .
N3 N 0.1035(5) 0.3986(4) 0.34720(17) 0.0332(11) Uani 1 1 d . U . . .
N1 N 0.7157(5) 0.3278(4) 0.28875(17) 0.0385(13) Uani 1 1 d . U . . .
H1A H 0.767240 0.277548 0.291093 0.046 Uiso 1 1 calc R U . . .
H1B H 0.763449 0.374980 0.300667 0.046 Uiso 1 1 calc R U . . .
N4 N -0.0332(7) 0.5110(5) 0.48142(19) 0.0493(15) Uani 1 1 d . U . . .
O3 O 0.1330(7) 0.1972(4) 0.3093(2) 0.0731(17) Uani 1 1 d . U . . .
H3A H 0.068439 0.172873 0.292348 0.110 Uiso 1 1 d R U . . .
H3B H 0.203299 0.164514 0.302350 0.110 Uiso 1 1 d R U . . .
C14 C 0.0150(7) 0.4680(5) 0.4367(2) 0.0429(15) Uani 1 1 d . U . . .
C16 C 0.0108(7) 0.4655(5) 0.3497(2) 0.0435(16) Uani 1 1 d . U . . .
H16 H -0.023628 0.488833 0.320062 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1519(7) 0.3655(5) 0.3903(2) 0.0440(16) Uani 1 1 d . U . . .
H12 H 0.215967 0.318266 0.389258 0.053 Uiso 1 1 calc R U . . .
C1 C 0.4659(6) 0.3384(5) 0.2882(2) 0.0372(14) Uani 1 1 d . U . . .
C13 C 0.1114(8) 0.3980(6) 0.4357(2) 0.0488(17) Uani 1 1 d . U . . .
H13 H 0.147389 0.373924 0.464904 0.059 Uiso 1 1 calc R U . . .
N2 N 0.8661(8) 0.2171(6) 0.4406(3) 0.075(2) Uani 1 1 d . U . . .
H2 H 0.939104 0.186133 0.446884 0.090 Uiso 1 1 calc R U . . .
C15 C -0.0369(7) 0.5020(6) 0.3930(2) 0.0476(17) Uani 1 1 d . U . . .
H15 H -0.102421 0.548363 0.392997 0.057 Uiso 1 1 calc R U . . .
N5 N 0.1700(9) 0.5715(5) 0.2265(3) 0.073(2) Uani 1 1 d . U . . .
O5 O 0.1266(8) 0.6480(5) 0.2330(4) 0.112(3) Uani 1 1 d . U . . .
C2 C 0.5922(6) 0.3158(7) 0.3179(2) 0.059(2) Uani 1 1 d D U . . .
O4 O 0.2279(11) 0.5282(5) 0.2600(4) 0.126(3) Uani 1 1 d . U . . .
C5 C 0.7960(9) 0.2146(9) 0.3968(3) 0.091(3) Uani 1 1 d . U . . .
H5 H 0.818657 0.178479 0.369494 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6894(8) 0.2725(9) 0.3993(3) 0.102(4) Uani 1 1 d D U . . .
O6 O 0.1691(18) 0.5374(7) 0.1880(3) 0.201(7) Uani 1 1 d . U . . .
C10 C 0.6130(7) 0.3771(5) 0.4720(4) 0.138(5) Uani 1 1 d G U . . .
H10 H 0.539010 0.403493 0.455636 0.166 Uiso 1 1 calc R U . . .
C9 C 0.6414(10) 0.4013(5) 0.5208(4) 0.167(6) Uani 1 1 d G U . . .
H9 H 0.586507 0.443922 0.537064 0.200 Uiso 1 1 calc R U . . .
C8 C 0.7520(11) 0.3618(6) 0.5453(2) 0.156(6) Uani 1 1 d G U . . .
H8 H 0.771034 0.378026 0.577898 0.187 Uiso 1 1 calc R U . . .
C7 C 0.8341(8) 0.2981(6) 0.5209(2) 0.104(4) Uani 1 1 d G U . . .
H7 H 0.908063 0.271700 0.537304 0.125 Uiso 1 1 calc R U . . .
C6 C 0.8056(6) 0.2739(4) 0.4721(2) 0.0628(19) Uani 1 1 d G U . . .
C11 C 0.6951(6) 0.3134(5) 0.4477(2) 0.074(2) Uani 1 1 d G U . . .
C2A C 0.5893(13) 0.3383(11) 0.3713(3) 0.062(5) Uani 0.518(15) 1 d D U P A 1
H2AA H 0.497232 0.330847 0.384086 0.075 Uiso 0.518(15) 1 calc R U P A 1
H2AB H 0.616917 0.401653 0.376258 0.075 Uiso 0.518(15) 1 calc R U P A 1
C2B C 0.5868(13) 0.2442(10) 0.3574(5) 0.061(4) Uani 0.482(15) 1 d D U P A 2
H2BA H 0.611950 0.184784 0.343836 0.073 Uiso 0.482(15) 1 calc R U P A 2
H2BB H 0.494777 0.239800 0.370716 0.073 Uiso 0.482(15) 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 O1 1.961(4) . ?
Cu1 O2 1.955(4) 6_556 ?
Cu1 N3 2.000(5) . ?
Cu1 N1 1.987(5) 6_556 ?
Cu1 O3 2.381(6) . ?
O1 C1 1.240(7) . ?
O2 C1 1.248(7) . ?
N3 C16 1.331(8) . ?
N3 C12 1.344(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.450(7) . ?
N4 N4 1.236(11) 5_566 ?
N4 C14 1.438(8) . ?
O3 H3A 0.8558 . ?
O3 H3B 0.8558 . ?
C14 C13 1.387(10) . ?
C14 C15 1.375(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(9) . ?
C1 C2 1.507(8) . ?
C13 H13 0.9300 . ?
N2 H2 0.8600 . ?
N2 C5 1.368(11) . ?
N2 C6 1.324(10) . ?
C15 H15 0.9300 . ?
N5 O5 1.204(9) . ?
N5 O4 1.237(10) . ?
N5 O6 1.151(11) . ?
C2 C2A 1.477(9) . ?
C2 C2B 1.491(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.342(14) . ?
C4 C11 1.434(12) . ?
C4 C2A 1.563(9) . ?
C4 C2B 1.566(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 C11 1.3900 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?

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 N3 89.61(19) . . ?
O1 Cu1 N1 98.44(18) . 6_556 ?
O1 Cu1 O3 85.9(2) . . ?
O2 Cu1 O1 176.9(2) 6_556 . ?
O2 Cu1 N3 89.29(18) 6_556 . ?
O2 Cu1 N1 83.13(17) 6_556 6_556 ?
O2 Cu1 O3 91.2(2) 6_556 . ?
N3 Cu1 O3 90.3(2) . . ?
N1 Cu1 N3 167.4(2) 6_556 . ?
N1 Cu1 O3 99.9(2) 6_556 . ?
C1 O1 Cu1 128.7(4) . . ?
C1 O2 Cu1 116.9(4) . 6_656 ?
C16 N3 Cu1 121.2(4) . . ?
C16 N3 C12 117.3(5) . . ?
C12 N3 Cu1 121.5(4) . . ?
Cu1 N1 H1A 109.5 6_656 . ?
Cu1 N1 H1B 109.5 6_656 . ?
H1A N1 H1B 108.1 . . ?
C2 N1 Cu1 110.7(4) . 6_656 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
N4 N4 C14 113.2(8) 5_566 . ?
Cu1 O3 H3A 109.6 . . ?
Cu1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.2 . . ?
C13 C14 N4 123.9(6) . . ?
C15 C14 N4 116.2(6) . . ?
C15 C14 C13 119.9(6) . . ?
N3 C16 H16 118.0 . . ?
N3 C16 C15 124.0(6) . . ?
C15 C16 H16 118.0 . . ?
N3 C12 H12 118.4 . . ?
N3 C12 C13 123.2(6) . . ?
C13 C12 H12 118.4 . . ?
O1 C1 O2 125.2(5) . . ?
O1 C1 C2 117.9(5) . . ?
O2 C1 C2 116.9(5) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 C14 117.8(6) . . ?
C12 C13 H13 121.1 . . ?
C5 N2 H2 124.8 . . ?
C6 N2 H2 124.8 . . ?
C6 N2 C5 110.4(8) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(7) . . ?
C16 C15 H15 121.0 . . ?
O5 N5 O4 121.7(10) . . ?
O6 N5 O5 121.8(11) . . ?
O6 N5 O4 116.2(10) . . ?
N1 C2 C1 111.6(5) . . ?
N1 C2 C2A 121.1(8) . . ?
N1 C2 C2B 120.0(8) . . ?
C2A C2 C1 117.0(7) . . ?
C2B C2 C1 120.2(7) . . ?
N2 C5 H5 125.4 . . ?
C4 C5 N2 109.1(10) . . ?
C4 C5 H5 125.4 . . ?
C5 C4 C11 106.1(7) . . ?
C5 C4 C2A 147.7(9) . . ?
C5 C4 C2B 107.2(11) . . ?
C11 C4 C2A 102.2(8) . . ?
C11 C4 C2B 142.2(9) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C6 C7 132.5(6) . . ?
N2 C6 C11 107.5(6) . . ?
C11 C6 C7 120.0 . . ?
C10 C11 C4 133.1(6) . . ?
C6 C11 C4 106.9(6) . . ?
C6 C11 C10 120.0 . . ?
C2 C2A C4 108.9(8) . . ?
C2 C2A H2AA 109.9 . . ?
C2 C2A H2AB 109.9 . . ?
C4 C2A H2AA 109.9 . . ?
C4 C2A H2AB 109.9 . . ?
H2AA C2A H2AB 108.3 . . ?
C2 C2B C4 108.0(8) . . ?
C2 C2B H2BA 110.1 . . ?
C2 C2B H2BB 110.1 . . ?
C4 C2B H2BA 110.1 . . ?
C4 C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N5 0.89 3.09 3.912(10) 153.7 4_645 yes
N1 H1A O5 0.89 2.25 3.091(10) 158.4 4_645 yes
N1 H1B N5 0.89 3.09 3.596(10) 118.2 6_656 yes
N1 H1B O6 0.89 2.55 3.145(12) 124.5 6_656 yes
O3 H3A N5 0.86 2.80 3.612(11) 158.0 4_545 yes
O3 H3A O5 0.86 2.06 2.872(10) 159.0 4_545 yes
O3 H3A O6 0.86 3.09 3.758(16) 136.6 4_545 yes
O3 H3B N5 0.86 2.75 3.467(10) 142.9 7_655 yes
O3 H3B O5 0.86 2.51 3.203(10) 138.2 7_655 yes
O3 H3B O4 0.86 2.38 3.107(11) 142.4 7_655 yes
C16 H16 O6 0.93 3.09 3.644(18) 119.7 6_556 yes
C15 H15 O6 0.93 3.13 3.647(16) 117.1 6_556 yes

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 O1 C1 O2 8.8(11) . . . . ?
Cu1 O1 C1 C2 -173.0(6) . . . . ?
Cu1 O2 C1 O1 -178.4(6) 6_656 . . . ?
Cu1 O2 C1 C2 3.4(9) 6_656 . . . ?
Cu1 N3 C16 C15 -178.9(6) . . . . ?
Cu1 N3 C12 C13 178.3(6) . . . . ?
Cu1 N1 C2 C1 -8.7(8) 6_656 . . . ?
Cu1 N1 C2 C2A -152.7(8) 6_656 . . . ?
Cu1 N1 C2 C2B 139.9(8) 6_656 . . . ?
O1 C1 C2 N1 -174.6(7) . . . . ?
O1 C1 C2 C2A -29.0(13) . . . . ?
O1 C1 C2 C2B 36.9(13) . . . . ?
O2 C1 C2 N1 3.8(10) . . . . ?
O2 C1 C2 C2A 149.4(10) . . . . ?
O2 C1 C2 C2B -144.8(10) . . . . ?
N3 C16 C15 C14 0.6(12) . . . . ?
N3 C12 C13 C14 0.5(12) . . . . ?
N1 C2 C2A C4 -64.2(14) . . . . ?
N1 C2 C2B C4 66.5(13) . . . . ?
N4 N4 C14 C13 9.7(12) 5_566 . . . ?
N4 N4 C14 C15 -168.3(8) 5_566 . . . ?
N4 C14 C13 C12 -177.6(7) . . . . ?
N4 C14 C15 C16 177.3(7) . . . . ?
C16 N3 C12 C13 -0.7(11) . . . . ?
C12 N3 C16 C15 0.2(11) . . . . ?
C1 C2 C2A C4 153.7(9) . . . . ?
C1 C2 C2B C4 -147.7(9) . . . . ?
C13 C14 C15 C16 -0.8(11) . . . . ?
N2 C5 C4 C11 0.3(13) . . . . ?
N2 C5 C4 C2A 150.4(19) . . . . ?
N2 C5 C4 C2B -161.3(8) . . . . ?
N2 C6 C11 C4 2.7(7) . . . . ?
N2 C6 C11 C10 -179.5(6) . . . . ?
C15 C14 C13 C12 0.3(11) . . . . ?
C5 N2 C6 C7 178.1(7) . . . . ?
C5 N2 C6 C11 -2.5(9) . . . . ?
C5 C4 C11 C10 -179.3(7) . . . . ?
C5 C4 C11 C6 -1.8(10) . . . . ?
C5 C4 C2A C2 19(3) . . . . ?
C5 C4 C2B C2 -108.2(12) . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C9 C10 C11 C4 177.2(9) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 N2 179.3(8) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C7 C6 C11 C4 -177.9(7) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C6 N2 C5 C4 1.4(13) . . . . ?
C11 C4 C2A C2 169.5(10) . . . . ?
C11 C4 C2B C2 101.4(16) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C2A C4 C11 C10 16.5(12) . . . . ?
C2A C4 C11 C6 -166.0(7) . . . . ?
C2B C4 C11 C10 -28.6(19) . . . . ?
C2B C4 C11 C6 148.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.802
_exptl_crystal_recrystallization_method Hydrothermal
