# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
#######################################################################

data_Comp-1
_database_code_depnum_ccdc_archive 'CCDC 1870402'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit K. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cu2 O10, C38 H30 Cu2 N4 O6, N2 O6 '
_chemical_formula_sum            'C68 H58 Cu4 N6 O22'
_chemical_formula_weight         1565.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'

_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.
;

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                   32.0440(10)
_cell_length_b                   9.8805(3)
_cell_length_c                   21.1886(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.9860(10)
_cell_angle_gamma                90
_cell_volume                     6699.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.57

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39429
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9711
_reflns_number_gt                6939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+4.6258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9711
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.00742(2) 0.70522(3) 0.32435(2) 0.04559(10) Uani 1 1 d . . . . .
Cu2 Cu 0.23319(2) 0.62905(3) 0.49483(2) 0.05739(11) Uani 1 1 d . . . . .
O1 O -0.03858(6) 0.5832(2) 0.30520(9) 0.0603(4) Uani 1 1 d . . . . .
O2 O 0.05101(6) 0.5799(2) 0.29936(9) 0.0626(5) Uani 1 1 d . . . . .
O3 O 0.00495(7) 0.6467(3) 0.42345(10) 0.0773(6) Uani 1 1 d . . . . .
O4 O 0.09823(15) 0.4975(6) 0.43739(17) 0.173(2) Uani 1 1 d . . . . .
O5 O 0.05815(10) 0.4887(5) 0.5099(2) 0.1459(15) Uani 1 1 d . . . . .
O6 O 0.12042(10) 0.4299(4) 0.52623(16) 0.1162(10) Uani 1 1 d . . . . .
O7 O 0.22106(7) 0.6814(2) 0.40607(11) 0.0745(6) Uani 1 1 d . . . . .
O8 O 0.28857(6) 0.5633(2) 0.47320(12) 0.0750(6) Uani 1 1 d . . . . .
O9 O 0.25116(7) 0.6119(2) 0.58498(11) 0.0737(6) Uani 1 1 d . . . . .
O10 O 0.20178(7) 0.4368(2) 0.48873(13) 0.0825(7) Uani 1 1 d . . . . .
O11 O 0.18336(6) 0.7295(2) 0.51743(11) 0.0715(6) Uani 1 1 d . . . . .
N1 N 0.05077(6) 0.8475(2) 0.34455(9) 0.0478(4) Uani 1 1 d . . . . .
N2 N -0.03044(5) 0.87003(19) 0.31805(8) 0.0429(4) Uani 1 1 d . . . . .
N3 N 0.09219(9) 0.4676(3) 0.48896(16) 0.0814(8) Uani 1 1 d . . . . .
C1 C -0.07140(7) 0.8771(3) 0.30527(11) 0.0498(5) Uani 1 1 d . . . . .
H1 H -0.086526 0.797326 0.299575 0.060 Uiso 1 1 calc R U . . .
C2 C -0.09249(8) 1.0010(3) 0.30011(13) 0.0595(6) Uani 1 1 d . . . . .
H2 H -0.121106 1.002480 0.290269 0.071 Uiso 1 1 calc R U . . .
C3 C -0.07141(9) 1.1185(3) 0.30939(14) 0.0618(7) Uani 1 1 d . . . . .
H3 H -0.085333 1.200865 0.305261 0.074 Uiso 1 1 calc R U . . .
C4 C -0.02810(8) 1.1152(3) 0.32537(12) 0.0540(6) Uani 1 1 d . . . . .
C5 C -0.00336(11) 1.2320(3) 0.34012(16) 0.0707(8) Uani 1 1 d . . . . .
H5 H -0.015728 1.317201 0.338582 0.085 Uiso 1 1 calc R U . . .
C6 C 0.03788(11) 1.2205(3) 0.35632(15) 0.0700(8) Uani 1 1 d . . . . .
H6 H 0.053347 1.297945 0.366318 0.084 Uiso 1 1 calc R U . . .
C7 C 0.05820(8) 1.0912(3) 0.35836(11) 0.0569(6) Uani 1 1 d . . . . .
C8 C -0.00912(7) 0.9872(2) 0.32823(10) 0.0432(5) Uani 1 1 d . . . . .
C9 C 0.03481(7) 0.9758(3) 0.34420(10) 0.0455(5) Uani 1 1 d . . . . .
C10 C 0.10093(9) 1.0709(4) 0.37372(14) 0.0721(8) Uani 1 1 d . . . . .
H10 H 0.118148 1.144490 0.383572 0.087 Uiso 1 1 calc R U . . .
C11 C 0.11713(8) 0.9436(4) 0.37420(13) 0.0715(9) Uani 1 1 d . . . . .
H11 H 0.145428 0.930218 0.384229 0.086 Uiso 1 1 calc R U . . .
C12 C 0.09117(8) 0.8324(4) 0.35956(13) 0.0627(7) Uani 1 1 d . . . . .
H12 H 0.102604 0.745908 0.360420 0.075 Uiso 1 1 calc R U . . .
C13 C -0.05958(7) 0.5507(2) 0.25624(12) 0.0468(5) Uani 1 1 d . . . . .
C14 C -0.09864(7) 0.4720(2) 0.26590(14) 0.0539(6) Uani 1 1 d . . . . .
C15 C -0.11199(9) 0.4557(3) 0.32703(17) 0.0695(8) Uani 1 1 d . . . . .
H15 H -0.096739 0.493494 0.361183 0.083 Uiso 1 1 calc R U . . .
C16 C -0.14802(12) 0.3833(4) 0.3366(2) 0.0953(14) Uani 1 1 d . . . . .
H16 H -0.157499 0.374406 0.377167 0.114 Uiso 1 1 calc R U . . .
C17 C -0.16937(11) 0.3256(4) 0.2873(3) 0.1020(15) Uani 1 1 d . . . . .
H17 H -0.192991 0.274251 0.294471 0.122 Uiso 1 1 calc R U . . .
C18 C -0.15694(10) 0.3410(4) 0.2266(2) 0.0942(12) Uani 1 1 d . . . . .
H18 H -0.172235 0.300815 0.193054 0.113 Uiso 1 1 calc R U . . .
C19 C -0.12114(8) 0.4174(3) 0.21516(17) 0.0690(8) Uani 1 1 d . . . . .
H19 H -0.112858 0.430675 0.174203 0.083 Uiso 1 1 calc R U . . .
C20 C 0.31894(7) 0.6447(3) 0.47472(12) 0.0566(6) Uani 1 1 d . . . . .
C21 C 0.36188(7) 0.5847(3) 0.46923(11) 0.0525(6) Uani 1 1 d . . . . .
C22 C 0.36712(8) 0.4469(3) 0.46246(12) 0.0585(6) Uani 1 1 d . . . . .
H22 H 0.343894 0.390507 0.458465 0.070 Uiso 1 1 calc R U . . .
C23 C 0.40706(10) 0.3923(4) 0.46161(14) 0.0679(7) Uani 1 1 d . . . . .
H23 H 0.410620 0.299576 0.456459 0.082 Uiso 1 1 calc R U . . .
C24 C 0.44144(9) 0.4764(4) 0.46847(14) 0.0739(9) Uani 1 1 d . . . . .
H24 H 0.468180 0.439818 0.468576 0.089 Uiso 1 1 calc R U . . .
C25 C 0.43648(8) 0.6135(4) 0.47513(14) 0.0702(8) Uani 1 1 d . . . . .
H25 H 0.459862 0.669083 0.479884 0.084 Uiso 1 1 calc R U . . .
C26 C 0.39666(8) 0.6699(3) 0.47480(13) 0.0610(7) Uani 1 1 d . . . . .
H26 H 0.393260 0.763063 0.478229 0.073 Uiso 1 1 calc R U . . .
C27 C 0.23033(7) 0.7960(3) 0.38434(14) 0.0594(6) Uani 1 1 d . . . . .
C28 C 0.21848(7) 0.8220(3) 0.31597(14) 0.0593(6) Uani 1 1 d . . . . .
C29 C 0.19712(9) 0.7255(4) 0.27947(18) 0.0753(8) Uani 1 1 d . . . . .
H29 H 0.188582 0.645549 0.298010 0.090 Uiso 1 1 calc R U . . .
C30 C 0.18851(12) 0.7470(5) 0.2165(2) 0.0934(11) Uani 1 1 d . . . . .
H30 H 0.174125 0.681444 0.192540 0.112 Uiso 1 1 calc R U . . .
C31 C 0.20091(12) 0.8651(4) 0.18782(19) 0.0913(11) Uani 1 1 d . . . . .
H31 H 0.195450 0.878160 0.144714 0.110 Uiso 1 1 calc R U . . .
C32 C 0.22126(11) 0.9623(4) 0.22342(19) 0.0847(10) Uani 1 1 d . . . . .
H32 H 0.229312 1.042535 0.204593 0.102 Uiso 1 1 calc R U . . .
C33 C 0.22999(9) 0.9418(3) 0.28763(17) 0.0715(8) Uani 1 1 d . . . . .
H33 H 0.243607 1.008807 0.311690 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2075(3) 0.3460(9) 0.4444(6) 0.254(6) Uani 1 1 d . . . . .
H34A H 0.190252 0.268471 0.451191 0.381 Uiso 1 1 calc R U . . .
H34B H 0.200123 0.384451 0.403731 0.381 Uiso 1 1 calc R U . . .
H34C H 0.236322 0.318997 0.445997 0.381 Uiso 1 1 calc R U . . .
H3A H -0.017800 0.601400 0.445900 0.080 Uiso 1 1 d . U . . .
H3B H 0.027700 0.603105 0.445100 0.080 Uiso 1 1 d . U . . .
H10A H 0.171904 0.442800 0.499200 0.080 Uiso 1 1 d . 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 O1 1.9307(19) . ?
Cu1 O2 1.9603(17) . ?
Cu1 N1 2.006(2) . ?
Cu1 N2 2.0311(18) . ?
Cu1 O3 2.183(2) . ?
Cu2 O11 1.9607(19) . ?
Cu2 O8 1.9664(19) . ?
Cu2 O7 1.970(2) . ?
Cu2 O9 1.973(2) . ?
Cu2 O10 2.151(2) . ?
Cu2 Cu2 2.6262(6) 7_566 ?
O1 C13 1.249(3) . ?
O2 C13 1.257(3) 2 ?
O3 H3A 0.997(2) . ?
O3 H3B 0.945(2) . ?
O4 N3 1.158(4) . ?
O5 N3 1.216(4) . ?
O6 N3 1.227(4) . ?
O7 C27 1.264(3) . ?
O8 C20 1.262(3) . ?
O9 C27 1.250(3) 7_566 ?
O10 C34 1.318(9) . ?
O10 H10A 0.996(2) . ?
O11 C20 1.256(4) 7_566 ?
N1 C12 1.325(3) . ?
N1 C9 1.367(3) . ?
N2 C1 1.328(3) . ?
N2 C8 1.356(3) . ?
C1 C2 1.400(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(4) . ?
C3 H3 0.9300 . ?
C4 C8 1.403(3) . ?
C4 C5 1.426(4) . ?
C5 C6 1.353(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.389(4) . ?
C7 C10 1.405(4) . ?
C8 C9 1.435(3) . ?
C10 C11 1.361(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.497(3) . ?
C14 C19 1.373(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.345(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.405(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.508(3) . ?
C21 C22 1.380(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.500(4) . ?
C28 C29 1.386(4) . ?
C28 C33 1.386(4) . ?
C29 C30 1.365(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 95.50(9) . . ?
O1 Cu1 N1 174.01(8) . . ?
O2 Cu1 N1 90.29(8) . . ?
O1 Cu1 N2 92.28(8) . . ?
O2 Cu1 N2 157.00(8) . . ?
N1 Cu1 N2 81.77(8) . . ?
O1 Cu1 O3 88.35(8) . . ?
O2 Cu1 O3 98.89(9) . . ?
N1 Cu1 O3 92.28(9) . . ?
N2 Cu1 O3 102.95(8) . . ?
O11 Cu2 O8 168.71(9) . . ?
O11 Cu2 O7 88.71(10) . . ?
O8 Cu2 O7 89.99(10) . . ?
O11 Cu2 O9 90.43(10) . . ?
O8 Cu2 O9 88.62(10) . . ?
O7 Cu2 O9 168.50(9) . . ?
O11 Cu2 O10 94.44(9) . . ?
O8 Cu2 O10 96.84(9) . . ?
O7 Cu2 O10 96.09(10) . . ?
O9 Cu2 O10 95.41(10) . . ?
O11 Cu2 Cu2 81.64(6) . 7_566 ?
O8 Cu2 Cu2 87.08(6) . 7_566 ?
O7 Cu2 Cu2 84.28(6) . 7_566 ?
O9 Cu2 Cu2 84.25(6) . 7_566 ?
O10 Cu2 Cu2 176.06(7) . 7_566 ?
C13 O1 Cu1 135.04(16) . . ?
C13 O2 Cu1 126.26(16) 2 . ?
Cu1 O3 H3A 129.92(17) . . ?
Cu1 O3 H3B 121.46(17) . . ?
H3A O3 H3B 97.39(19) . . ?
C27 O7 Cu2 123.0(2) . . ?
C20 O8 Cu2 119.17(19) . . ?
C27 O9 Cu2 123.2(2) 7_566 . ?
C34 O10 Cu2 124.2(4) . . ?
C34 O10 H10A 111.8(4) . . ?
Cu2 O10 H10A 112.71(18) . . ?
C20 O11 Cu2 125.96(16) 7_566 . ?
C12 N1 C9 117.7(2) . . ?
C12 N1 Cu1 129.0(2) . . ?
C9 N1 Cu1 113.21(14) . . ?
C1 N2 C8 118.2(2) . . ?
C1 N2 Cu1 129.51(17) . . ?
C8 N2 Cu1 112.31(14) . . ?
O4 N3 O5 119.8(4) . . ?
O4 N3 O6 122.1(4) . . ?
O5 N3 O6 117.6(4) . . ?
N2 C1 C2 122.0(2) . . ?
N2 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C8 C4 C3 116.7(2) . . ?
C8 C4 C5 119.0(2) . . ?
C3 C4 C5 124.2(2) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C9 C7 C10 116.2(3) . . ?
C9 C7 C6 119.1(2) . . ?
C10 C7 C6 124.7(3) . . ?
N2 C8 C4 123.3(2) . . ?
N2 C8 C9 116.8(2) . . ?
C4 C8 C9 119.9(2) . . ?
N1 C9 C7 124.3(2) . . ?
N1 C9 C8 115.8(2) . . ?
C7 C9 C8 119.9(2) . . ?
C11 C10 C7 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C7 C10 H10 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 121.7(3) . . ?
N1 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
O1 C13 O2 125.8(2) . 2 ?
O1 C13 C14 116.0(2) . . ?
O2 C13 C14 118.2(2) 2 . ?
C19 C14 C15 120.5(3) . . ?
C19 C14 C13 120.4(2) . . ?
C15 C14 C13 119.1(3) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 118.5(3) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
O11 C20 O8 125.7(2) 7_566 . ?
O11 C20 C21 117.3(2) 7_566 . ?
O8 C20 C21 116.9(3) . . ?
C22 C21 C26 120.2(2) . . ?
C22 C21 C20 120.8(2) . . ?
C26 C21 C20 118.9(3) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
O9 C27 O7 125.3(3) 7_566 . ?
O9 C27 C28 117.8(3) 7_566 . ?
O7 C27 C28 116.9(3) . . ?
C29 C28 C33 118.7(3) . . ?
C29 C28 C27 120.9(3) . . ?
C33 C28 C27 120.3(3) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C8 N2 C1 C2 2.1(3) . . . . ?
Cu1 N2 C1 C2 -177.21(18) . . . . ?
N2 C1 C2 C3 -1.3(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C8 2.4(4) . . . . ?
C2 C3 C4 C5 -175.8(3) . . . . ?
C8 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C6 178.6(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C9 -0.9(4) . . . . ?
C5 C6 C7 C10 179.0(3) . . . . ?
C1 N2 C8 C4 -0.6(3) . . . . ?
Cu1 N2 C8 C4 178.85(17) . . . . ?
C1 N2 C8 C9 177.78(19) . . . . ?
Cu1 N2 C8 C9 -2.8(2) . . . . ?
C3 C4 C8 N2 -1.7(3) . . . . ?
C5 C4 C8 N2 176.7(2) . . . . ?
C3 C4 C8 C9 -180.0(2) . . . . ?
C5 C4 C8 C9 -1.6(3) . . . . ?
C12 N1 C9 C7 0.2(3) . . . . ?
Cu1 N1 C9 C7 178.19(17) . . . . ?
C12 N1 C9 C8 -179.5(2) . . . . ?
Cu1 N1 C9 C8 -1.5(2) . . . . ?
C10 C7 C9 N1 0.1(3) . . . . ?
C6 C7 C9 N1 179.9(2) . . . . ?
C10 C7 C9 C8 179.8(2) . . . . ?
C6 C7 C9 C8 -0.4(3) . . . . ?
N2 C8 C9 N1 2.9(3) . . . . ?
C4 C8 C9 N1 -178.7(2) . . . . ?
N2 C8 C9 C7 -176.8(2) . . . . ?
C4 C8 C9 C7 1.6(3) . . . . ?
C9 C7 C10 C11 -0.1(4) . . . . ?
C6 C7 C10 C11 -179.9(3) . . . . ?
C7 C10 C11 C12 -0.2(4) . . . . ?
C9 N1 C12 C11 -0.5(4) . . . . ?
Cu1 N1 C12 C11 -178.15(19) . . . . ?
C10 C11 C12 N1 0.5(4) . . . . ?
Cu1 O1 C13 O2 11.4(4) . . . 2 ?
Cu1 O1 C13 C14 -167.59(17) . . . . ?
O1 C13 C14 C19 -172.0(2) . . . . ?
O2 C13 C14 C19 8.9(3) 2 . . . ?
O1 C13 C14 C15 8.5(3) . . . . ?
O2 C13 C14 C15 -170.6(2) 2 . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
C13 C14 C15 C16 180.0(3) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 -2.3(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C15 C14 C19 C18 -2.3(4) . . . . ?
C13 C14 C19 C18 178.2(3) . . . . ?
C17 C18 C19 C14 1.8(5) . . . . ?
Cu2 O8 C20 O11 -8.0(4) . . . 7_566 ?
Cu2 O8 C20 C21 169.38(17) . . . . ?
O11 C20 C21 C22 178.0(3) 7_566 . . . ?
O8 C20 C21 C22 0.4(4) . . . . ?
O11 C20 C21 C26 1.7(4) 7_566 . . . ?
O8 C20 C21 C26 -175.9(3) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C23 -175.8(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 1.6(4) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
C20 C21 C26 C25 174.6(2) . . . . ?
Cu2 O7 C27 O9 1.7(4) . . . 7_566 ?
Cu2 O7 C27 C28 -179.04(16) . . . . ?
O9 C27 C28 C29 -178.6(3) 7_566 . . . ?
O7 C27 C28 C29 2.1(4) . . . . ?
O9 C27 C28 C33 3.5(4) 7_566 . . . ?
O7 C27 C28 C33 -175.8(3) . . . . ?
C33 C28 C29 C30 1.6(5) . . . . ?
C27 C28 C29 C30 -176.4(3) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 -1.4(6) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C29 C28 C33 C32 -1.9(4) . . . . ?
C27 C28 C33 C32 176.0(3) . . . . ?
C31 C32 C33 C28 0.6(5) . . . . ?

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
C1 H1 O1 0.93 2.61 3.088(3) 112.3 . yes
O3 H3A O5 0.997(2) 1.863(3) 2.859(4) 176.96(17) 5_566 yes
O3 H3B O4 0.945(2) 2.503(5) 3.332(6) 146.63(15) . yes
O3 H3B O5 0.945(2) 1.993(4) 2.893(4) 158.51(16) . yes
O3 H3B N3 0.945(2) 2.594(3) 3.531(4) 171.73(16) . yes
O10 H10A O6 0.996(2) 1.779(3) 2.766(4) 170.41(19) . yes
O10 H10A N3 0.996(2) 2.564(3) 3.525(4) 162.18(18) . yes

_refine_diff_density_max         0.810
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Comp2
_database_code_depnum_ccdc_archive 'CCDC 1870403'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit K. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Cu N2 O5'
_chemical_formula_sum            'C26 H20 Cu N2 O5'
_chemical_formula_weight         503.98

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.4496(3)
_cell_length_b                   21.2448(7)
_cell_length_c                   11.2140(4)
_cell_angle_alpha                90
_cell_angle_beta                 117.886(2)
_cell_angle_gamma                90
_cell_volume                     2200.42(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      27.483
_cell_measurement_theta_max      2.401

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66944
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5098
_reflns_number_gt                4486
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+1.3134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23129(3) -0.02601(2) -0.69021(2) 0.02536(9) Uani 1 1 d . . . . .
O1 O 0.18922(16) -0.10357(7) -0.83584(16) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.41288(17) -0.11484(9) -0.80887(18) 0.0476(4) Uani 1 1 d . . . . .
O3 O 0.23517(17) 0.04150(7) -0.80612(15) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.34453(17) 0.09720(8) -0.61676(15) 0.0362(3) Uani 1 1 d . . . . .
O5 O 0.44316(15) -0.03917(7) -0.62109(15) 0.0311(3) Uani 1 1 d . . . . .
H5A H 0.450365 -0.066920 -0.674849 0.047 Uiso 1 1 d R U . . .
H5B H 0.495165 -0.057820 -0.544249 0.047 Uiso 1 1 d R U . . .
N1 N 0.21447(19) -0.07213(8) -0.53987(18) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.01711(19) -0.01301(8) -0.75518(18) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.3153(3) -0.10109(12) -0.4320(2) 0.0419(5) Uani 1 1 d . . . . .
H1 H 0.410396 -0.100634 -0.417883 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2843(3) -0.13223(14) -0.3389(3) 0.0509(7) Uani 1 1 d . . . . .
H2 H 0.358059 -0.151850 -0.264258 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1468(3) -0.13384(12) -0.3573(3) 0.0445(6) Uani 1 1 d . . . . .
H3 H 0.125855 -0.154255 -0.295136 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0362(2) -0.10454(10) -0.4706(2) 0.0342(5) Uani 1 1 d . . . . .
C5 C -0.1124(3) -0.10438(12) -0.5010(3) 0.0437(6) Uani 1 1 d . . . . .
H5 H -0.139718 -0.124177 -0.442517 0.052 Uiso 1 1 calc R U . . .
C6 C -0.2142(3) -0.07606(13) -0.6132(3) 0.0463(6) Uani 1 1 d . . . . .
H6 H -0.310615 -0.077173 -0.631247 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1759(2) -0.04433(11) -0.7047(2) 0.0368(5) Uani 1 1 d . . . . .
C8 C -0.2754(3) -0.01311(14) -0.8224(3) 0.0494(6) Uani 1 1 d . . . . .
H8 H -0.373405 -0.012607 -0.845937 0.059 Uiso 1 1 calc R U . . .
C9 C -0.2269(3) 0.01651(13) -0.9020(3) 0.0493(6) Uani 1 1 d . . . . .
H9 H -0.291968 0.036869 -0.980574 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0794(3) 0.01609(11) -0.8650(2) 0.0378(5) Uani 1 1 d . . . . .
H10 H -0.047772 0.036946 -0.919369 0.045 Uiso 1 1 calc R U . . .
C11 C -0.0308(2) -0.04292(9) -0.6761(2) 0.0278(4) Uani 1 1 d . . . . .
C12 C 0.0765(2) -0.07393(9) -0.5589(2) 0.0266(4) Uani 1 1 d . . . . .
C13 C 0.2809(2) -0.12870(10) -0.8628(2) 0.0300(4) Uani 1 1 d . . . . .
C14 C 0.2287(2) -0.17919(10) -0.9700(2) 0.0301(4) Uani 1 1 d . . . . .
C15 C 0.0862(3) -0.19842(12) -1.0295(2) 0.0425(5) Uani 1 1 d . . . . .
H15 H 0.022069 -0.179649 -1.004311 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0373(3) -0.24541(14) -1.1265(3) 0.0515(7) Uani 1 1 d . . . . .
H16 H -0.059107 -0.257949 -1.166224 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1320(3) -0.27357(12) -1.1642(2) 0.0463(6) Uani 1 1 d . . . . .
H17 H 0.099612 -0.305358 -1.228658 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2734(3) -0.25465(12) -1.1064(3) 0.0454(6) Uani 1 1 d . . . . .
H18 H 0.336864 -0.273479 -1.132313 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3227(3) -0.20758(11) -1.0096(2) 0.0380(5) Uani 1 1 d . . . . .
H19 H 0.419011 -0.194950 -0.970934 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2953(2) 0.09128(10) -0.7408(2) 0.0277(4) Uani 1 1 d . . . . .
C21 C 0.3055(2) 0.14540(9) -0.8223(2) 0.0281(4) Uani 1 1 d . . . . .
C22 C 0.2506(3) 0.14079(12) -0.9604(2) 0.0424(5) Uani 1 1 d . . . . .
H22 H 0.208468 0.103412 -1.004411 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2584(3) 0.19211(14) -1.0333(3) 0.0578(7) Uani 1 1 d . . . . .
H23 H 0.222492 0.188842 -1.126187 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3190(3) 0.24773(13) -0.9690(3) 0.0573(8) Uani 1 1 d . . . . .
H24 H 0.321309 0.282313 -1.018803 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3759(3) 0.25229(12) -0.8320(3) 0.0513(7) Uani 1 1 d . . . . .
H25 H 0.418277 0.289713 -0.788429 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3702(3) 0.20130(11) -0.7587(3) 0.0391(5) Uani 1 1 d . . . . .
H26 H 0.410355 0.204387 -0.665370 0.047 Uiso 1 1 calc 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 O3 1.9487(15) . ?
Cu1 O5 1.9938(14) . ?
Cu1 N2 2.0226(17) . ?
Cu1 N1 2.0275(17) . ?
Cu1 O1 2.2145(15) . ?
O1 C13 1.251(2) . ?
O2 C13 1.254(3) . ?
O3 C20 1.273(3) . ?
O4 C20 1.243(2) . ?
O5 H5A 0.8713 . ?
O5 H5B 0.8699 . ?
N1 C1 1.326(3) . ?
N1 C12 1.355(3) . ?
N2 C10 1.324(3) . ?
N2 C11 1.363(3) . ?
C1 C2 1.397(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.352(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.402(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.404(3) . ?
C4 C5 1.425(3) . ?
C5 C6 1.351(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(3) . ?
C6 H6 0.9300 . ?
C7 C11 1.395(3) . ?
C7 C8 1.407(4) . ?
C8 C9 1.369(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.428(3) . ?
C13 C14 1.510(3) . ?
C14 C15 1.378(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.503(3) . ?
C21 C22 1.381(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9300 . ?
C26 H26 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
O3 Cu1 O5 89.82(6) . . ?
O3 Cu1 N2 91.38(7) . . ?
O5 Cu1 N2 178.44(6) . . ?
O3 Cu1 N1 161.31(7) . . ?
O5 Cu1 N1 96.97(6) . . ?
N2 Cu1 N1 81.59(7) . . ?
O3 Cu1 O1 96.59(7) . . ?
O5 Cu1 O1 89.07(6) . . ?
N2 Cu1 O1 91.80(6) . . ?
N1 Cu1 O1 100.90(7) . . ?
C13 O1 Cu1 125.82(14) . . ?
C20 O3 Cu1 112.72(13) . . ?
Cu1 O5 H5A 105.4 . . ?
Cu1 O5 H5B 121.0 . . ?
H5A O5 H5B 99.3 . . ?
C1 N1 C12 117.62(18) . . ?
C1 N1 Cu1 129.89(15) . . ?
C12 N1 Cu1 112.45(13) . . ?
C10 N2 C11 118.12(19) . . ?
C10 N2 Cu1 129.15(16) . . ?
C11 N2 Cu1 112.56(14) . . ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C12 116.9(2) . . ?
C3 C4 C5 124.2(2) . . ?
C12 C4 C5 118.9(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C11 C7 C8 116.9(2) . . ?
C11 C7 C6 118.9(2) . . ?
C8 C7 C6 124.2(2) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.3(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C7 123.4(2) . . ?
N2 C11 C12 116.36(18) . . ?
C7 C11 C12 120.21(19) . . ?
N1 C12 C4 123.34(19) . . ?
N1 C12 C11 116.88(17) . . ?
C4 C12 C11 119.78(19) . . ?
O1 C13 O2 125.2(2) . . ?
O1 C13 C14 117.57(19) . . ?
O2 C13 C14 117.20(18) . . ?
C15 C14 C19 118.8(2) . . ?
C15 C14 C13 120.16(19) . . ?
C19 C14 C13 121.1(2) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O4 C20 O3 124.25(19) . . ?
O4 C20 C21 119.53(19) . . ?
O3 C20 C21 116.22(18) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 C20 121.1(2) . . ?
C26 C21 C20 119.89(19) . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?

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
C12 N1 C1 C2 -0.6(4) . . . . ?
Cu1 N1 C1 C2 -178.4(2) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C12 -0.9(4) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C12 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C11 -0.1(4) . . . . ?
C5 C6 C7 C8 -179.1(3) . . . . ?
C11 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C11 N2 C10 C9 -0.5(3) . . . . ?
Cu1 N2 C10 C9 174.41(18) . . . . ?
C8 C9 C10 N2 1.0(4) . . . . ?
C10 N2 C11 C7 -0.2(3) . . . . ?
Cu1 N2 C11 C7 -175.90(17) . . . . ?
C10 N2 C11 C12 179.75(18) . . . . ?
Cu1 N2 C11 C12 4.0(2) . . . . ?
C8 C7 C11 N2 0.4(3) . . . . ?
C6 C7 C11 N2 -178.7(2) . . . . ?
C8 C7 C11 C12 -179.5(2) . . . . ?
C6 C7 C11 C12 1.4(3) . . . . ?
C1 N1 C12 C4 0.2(3) . . . . ?
Cu1 N1 C12 C4 178.35(16) . . . . ?
C1 N1 C12 C11 -179.5(2) . . . . ?
Cu1 N1 C12 C11 -1.4(2) . . . . ?
C3 C4 C12 N1 0.5(3) . . . . ?
C5 C4 C12 N1 -179.1(2) . . . . ?
C3 C4 C12 C11 -179.8(2) . . . . ?
C5 C4 C12 C11 0.6(3) . . . . ?
N2 C11 C12 N1 -1.8(3) . . . . ?
C7 C11 C12 N1 178.11(19) . . . . ?
N2 C11 C12 C4 178.48(18) . . . . ?
C7 C11 C12 C4 -1.6(3) . . . . ?
Cu1 O1 C13 O2 1.8(3) . . . . ?
Cu1 O1 C13 C14 -177.37(13) . . . . ?
O1 C13 C14 C15 -3.3(3) . . . . ?
O2 C13 C14 C15 177.4(2) . . . . ?
O1 C13 C14 C19 177.4(2) . . . . ?
O2 C13 C14 C19 -1.8(3) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
C13 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C13 C14 C19 C18 178.8(2) . . . . ?
Cu1 O3 C20 O4 -1.1(3) . . . . ?
Cu1 O3 C20 C21 178.85(13) . . . . ?
O4 C20 C21 C22 -179.3(2) . . . . ?
O3 C20 C21 C22 0.8(3) . . . . ?
O4 C20 C21 C26 0.3(3) . . . . ?
O3 C20 C21 C26 -179.6(2) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C20 C21 C22 C23 178.4(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C22 C21 C26 C25 2.1(4) . . . . ?
C20 C21 C26 C25 -177.5(2) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.064

