# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1856433'
loop_
_audit_author_name
_audit_author_address
'Soumen Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-26 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         'C38 H26 Cu2 N8 O8, 0.5(C5 H5 N)'
_chemical_formula_sum            'C40.50 H28.50 Cu2 N8.50 O8'
_chemical_formula_weight         889.30

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        'C 2/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                   37.242(4)
_cell_length_b                   14.5585(16)
_cell_length_c                   13.8929(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.054(4)
_cell_angle_gamma                90
_cell_volume                     7458.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5988
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      21.43

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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            44554
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.104
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7609
_reflns_number_gt                5269
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'

_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)+(0.0657P)²+4.4730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7609
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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 0.88200(2) 0.20346(3) 0.44400(3) 0.04009(14) Uani 1 1 d . . . . .
Cu2 Cu 0.82422(2) 0.08018(3) 0.13946(3) 0.03914(14) Uani 1 1 d . . . . .
O1 O 0.89195(13) -0.3017(2) 0.4762(3) 0.1077(14) Uani 1 1 d . . . . .
O2 O 0.94873(12) -0.2993(2) 0.5385(3) 0.1087(14) Uani 1 1 d . . . . .
O3 O 0.98364(10) -0.1971(2) 0.3415(3) 0.0903(11) Uani 1 1 d . . . . .
O4 O 0.95700(11) -0.3231(2) 0.2869(3) 0.1022(12) Uani 1 1 d . . . . .
O5 O 0.83509(7) -0.04671(16) 0.13786(18) 0.0499(6) Uani 1 1 d . . . . .
O6 O 0.81982(6) 0.21216(14) 0.13449(16) 0.0415(6) Uani 1 1 d . . . . .
O7 O 0.83833(6) 0.27470(14) 0.40389(16) 0.0418(6) Uani 1 1 d . . . . .
O8 O 0.92092(7) 0.12013(16) 0.48309(18) 0.0517(6) Uani 1 1 d . . . . .
N1 N 0.81472(8) 0.13193(19) 0.3589(2) 0.0497(8) Uani 1 1 d . . . . .
N2 N 0.84806(8) 0.10499(18) 0.4080(2) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.87734(7) 0.20522(17) 0.2217(2) 0.0422(7) Uani 1 1 d . . . . .
N4 N 0.87226(7) 0.11202(18) 0.20026(19) 0.0383(6) Uani 1 1 d . . . . .
N5 N 0.91250(8) 0.31413(18) 0.4771(2) 0.0411(7) Uani 1 1 d . . . . .
N6 N 0.77237(8) 0.05870(19) 0.0814(2) 0.0467(7) Uani 1 1 d . . . . .
N7 N 0.95800(11) -0.2392(3) 0.2956(3) 0.0708(11) Uani 1 1 d . . . . .
N8 N 0.92031(15) -0.2614(3) 0.5070(3) 0.0797(13) Uani 1 1 d . . . . .
C1 C 0.92011(14) -0.1602(3) 0.5038(3) 0.0596(11) Uani 1 1 d . . . . .
C2 C 0.95145(13) -0.1118(3) 0.5340(3) 0.0664(12) Uani 1 1 d . . . . .
H2 H 0.972697 -0.142495 0.558173 0.080 Uiso 1 1 calc R U . . .
C3 C 0.95097(12) -0.0170(3) 0.5280(3) 0.0623(11) Uani 1 1 d . . . . .
H3 H 0.972023 0.015748 0.549327 0.075 Uiso 1 1 calc R U . . .
C4 C 0.91929(11) 0.0308(2) 0.4903(2) 0.0459(9) Uani 1 1 d . . . . .
C5 C 0.88743(11) -0.0218(2) 0.4613(2) 0.0462(9) Uani 1 1 d . . . . .
C6 C 0.88881(12) -0.1171(3) 0.4684(3) 0.0558(10) Uani 1 1 d . . . . .
H6 H 0.868038 -0.151491 0.448634 0.067 Uiso 1 1 calc R U . . .
C7 C 0.85389(11) 0.0189(2) 0.4197(3) 0.0509(9) Uani 1 1 d . . . . .
H7 H 0.834677 -0.020602 0.399408 0.061 Uiso 1 1 calc R U . . .
C8 C 0.94630(10) 0.3096(2) 0.5266(3) 0.0506(9) Uani 1 1 d . . . . .
H8 H 0.956161 0.252210 0.543889 0.061 Uiso 1 1 calc R U . . .
C9 C 0.96643(11) 0.3857(3) 0.5521(3) 0.0604(11) Uani 1 1 d . . . . .
H9 H 0.989713 0.380147 0.585903 0.072 Uiso 1 1 calc R U . . .
C10 C 0.95232(11) 0.4709(3) 0.5278(3) 0.0598(11) Uani 1 1 d . . . . .
H10 H 0.965773 0.523649 0.544900 0.072 Uiso 1 1 calc R U . . .
C11 C 0.91806(11) 0.4766(2) 0.4777(3) 0.0570(10) Uani 1 1 d . . . . .
H11 H 0.907919 0.533590 0.460081 0.068 Uiso 1 1 calc R U . . .
C12 C 0.89897(10) 0.3984(2) 0.4541(3) 0.0472(9) Uani 1 1 d . . . . .
H12 H 0.875596 0.403183 0.420680 0.057 Uiso 1 1 calc R U . . .
C13 C 0.92717(12) -0.1863(3) 0.2494(3) 0.0543(10) Uani 1 1 d . . . . .
C14 C 0.92736(10) -0.0922(2) 0.2561(3) 0.0491(9) Uani 1 1 d . . . . .
H14 H 0.947933 -0.062351 0.286685 0.059 Uiso 1 1 calc R U . . .
C15 C 0.89716(10) -0.0407(2) 0.2176(2) 0.0410(8) Uani 1 1 d . . . . .
C16 C 0.86532(10) -0.0873(2) 0.1715(3) 0.0428(8) Uani 1 1 d . . . . .
C17 C 0.86732(11) -0.1838(2) 0.1624(3) 0.0544(10) Uani 1 1 d . . . . .
H17 H 0.847649 -0.215009 0.128829 0.065 Uiso 1 1 calc R U . . .
C18 C 0.89727(12) -0.2329(3) 0.2013(3) 0.0603(11) Uani 1 1 d . . . . .
H18 H 0.897616 -0.296541 0.195583 0.072 Uiso 1 1 calc R U . . .
C19 C 0.89875(10) 0.0574(2) 0.2294(2) 0.0433(8) Uani 1 1 d . . . . .
H19 H 0.920245 0.082972 0.260064 0.052 Uiso 1 1 calc R U . . .
C20 C 0.74904(10) 0.1291(3) 0.0670(3) 0.0517(9) Uani 1 1 d . . . . .
H20 H 0.757525 0.188000 0.083159 0.062 Uiso 1 1 calc R U . . .
C21 C 0.71312(11) 0.1182(3) 0.0294(3) 0.0616(11) Uani 1 1 d . . . . .
H21 H 0.697791 0.168771 0.019764 0.074 Uiso 1 1 calc R U . . .
C22 C 0.70026(11) 0.0316(3) 0.0062(3) 0.0620(11) Uani 1 1 d . . . . .
H22 H 0.676081 0.022259 -0.019288 0.074 Uiso 1 1 calc R U . . .
C23 C 0.72360(12) -0.0404(3) 0.0212(3) 0.0648(11) Uani 1 1 d . . . . .
H23 H 0.715484 -0.099963 0.007200 0.078 Uiso 1 1 calc R U . . .
C24 C 0.75930(11) -0.0244(3) 0.0574(3) 0.0567(10) Uani 1 1 d . . . . .
H24 H 0.775096 -0.074127 0.065394 0.068 Uiso 1 1 calc R U . . .
C25 C 0.81336(9) 0.2225(2) 0.3604(2) 0.0412(8) Uani 1 1 d . . . . .
C26 C 0.78034(9) 0.2639(2) 0.3043(2) 0.0423(8) Uani 1 1 d . . . . .
C27 C 0.78213(9) 0.3433(2) 0.2474(2) 0.0407(8) Uani 1 1 d . . . . .
C28 C 0.74981(10) 0.3782(3) 0.1989(3) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.750120 0.431087 0.161463 0.071 Uiso 1 1 calc R U . . .
C29 C 0.71723(11) 0.3349(3) 0.2058(4) 0.0775(14) Uani 1 1 d . . . . .
H29 H 0.695787 0.359861 0.174053 0.093 Uiso 1 1 calc R U . . .
C30 C 0.71613(11) 0.2562(3) 0.2585(4) 0.0741(13) Uani 1 1 d . . . . .
H30 H 0.694187 0.226129 0.260216 0.089 Uiso 1 1 calc R U . . .
C31 C 0.74730(10) 0.2216(3) 0.3086(3) 0.0570(10) Uani 1 1 d . . . . .
H31 H 0.746358 0.169008 0.346183 0.068 Uiso 1 1 calc R U . . .
C32 C 0.81649(9) 0.3927(2) 0.2355(2) 0.0385(8) Uani 1 1 d . . . . .
C33 C 0.84701(9) 0.3502(2) 0.2049(2) 0.0372(8) Uani 1 1 d . . . . .
C34 C 0.87744(10) 0.4021(2) 0.1940(3) 0.0447(8) Uani 1 1 d . . . . .
H34 H 0.897264 0.373754 0.172624 0.054 Uiso 1 1 calc R U . . .
C35 C 0.87885(11) 0.4947(2) 0.2142(3) 0.0549(10) Uani 1 1 d . . . . .
H35 H 0.899594 0.528331 0.207668 0.066 Uiso 1 1 calc R U . . .
C36 C 0.84921(11) 0.5370(2) 0.2440(3) 0.0551(10) Uani 1 1 d . . . . .
H36 H 0.849880 0.599631 0.257443 0.066 Uiso 1 1 calc R U . . .
C37 C 0.81846(10) 0.4867(2) 0.2542(3) 0.0474(9) Uani 1 1 d . . . . .
H37 H 0.798613 0.516297 0.273948 0.057 Uiso 1 1 calc R U . . .
C38 C 0.84779(9) 0.2498(2) 0.1844(2) 0.0382(7) Uani 1 1 d . . . . .
N100 N 1.000000 0.2339(8) 0.250000 0.161(4) Uani 1 2 d S T P . .
C100 C 0.9735(2) 0.2859(8) 0.2824(5) 0.132(3) Uani 1 1 d . . . . .
H100 H 0.954083 0.256238 0.304224 0.159 Uiso 1 1 calc R U . . .
C101 C 0.9745(2) 0.3759(8) 0.2840(5) 0.138(3) Uani 1 1 d . . . . .
H101 H 0.956400 0.407134 0.310311 0.165 Uiso 1 1 calc R U . . .
C102 C 1.000000 0.4247(10) 0.250000 0.152(5) Uani 1 2 d S T P . .
H102 H 0.999999 0.488544 0.249998 0.183 Uiso 1 2 calc R U P . .


_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 O8 1.910(2) . ?
Cu1 N2 1.930(3) . ?
Cu1 O7 1.943(2) . ?
Cu1 N5 1.988(3) . ?
Cu2 O5 1.892(2) . ?
Cu2 N4 1.925(3) . ?
Cu2 O6 1.929(2) . ?
Cu2 N6 2.010(3) . ?
O1 N8 1.232(5) . ?
O2 N8 1.220(5) . ?
O3 N7 1.234(5) . ?
O4 N7 1.227(5) . ?
O5 C16 1.299(4) . ?
O6 C38 1.290(4) . ?
O7 C25 1.285(4) . ?
O8 C4 1.306(4) . ?
N1 C25 1.319(4) . ?
N1 N2 1.387(4) . ?
N2 C7 1.279(4) . ?
N3 C38 1.320(4) . ?
N3 N4 1.396(4) . ?
N4 C19 1.288(4) . ?
N5 C12 1.347(4) . ?
N5 C8 1.349(4) . ?
N6 C24 1.329(4) . ?
N6 C20 1.341(4) . ?
N7 C13 1.455(5) . ?
N8 C1 1.473(5) . ?
C1 C6 1.355(6) . ?
C1 C2 1.378(6) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(5) . ?
C5 C6 1.391(5) . ?
C5 C7 1.430(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.357(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 C18 1.392(6) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(5) . ?
C15 C19 1.438(5) . ?
C16 C17 1.413(5) . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.488(5) . ?
C26 C31 1.384(5) . ?
C26 C27 1.407(5) . ?
C27 C28 1.391(5) . ?
C27 C32 1.497(5) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.392(4) . ?
C32 C33 1.411(4) . ?
C33 C34 1.388(5) . ?
C33 C38 1.490(4) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N100 C100 1.368(10) . ?
N100 C100 1.368(10) 2_755 ?
C100 C101 1.311(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.324(10) . ?
C101 H101 0.9300 . ?
C102 H102 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
O8 Cu1 N2 92.58(11) . . ?
O8 Cu1 O7 172.67(10) . . ?
N2 Cu1 O7 80.26(11) . . ?
O8 Cu1 N5 93.60(11) . . ?
N2 Cu1 N5 173.82(12) . . ?
O7 Cu1 N5 93.55(10) . . ?
O5 Cu2 N4 93.04(11) . . ?
O5 Cu2 O6 171.68(10) . . ?
N4 Cu2 O6 81.08(10) . . ?
O5 Cu2 N6 92.21(11) . . ?
N4 Cu2 N6 174.27(11) . . ?
O6 Cu2 N6 93.94(10) . . ?
C16 O5 Cu2 128.0(2) . . ?
C38 O6 Cu2 110.25(19) . . ?
C25 O7 Cu1 109.9(2) . . ?
C4 O8 Cu1 127.8(2) . . ?
C25 N1 N2 108.0(3) . . ?
C7 N2 N1 117.6(3) . . ?
C7 N2 Cu1 127.0(3) . . ?
N1 N2 Cu1 115.2(2) . . ?
C38 N3 N4 108.3(3) . . ?
C19 N4 N3 117.3(3) . . ?
C19 N4 Cu2 127.8(2) . . ?
N3 N4 Cu2 114.67(19) . . ?
C12 N5 C8 117.2(3) . . ?
C12 N5 Cu1 120.0(2) . . ?
C8 N5 Cu1 122.7(2) . . ?
C24 N6 C20 116.9(3) . . ?
C24 N6 Cu2 122.7(3) . . ?
C20 N6 Cu2 120.5(2) . . ?
O4 N7 O3 123.8(4) . . ?
O4 N7 C13 118.2(4) . . ?
O3 N7 C13 118.1(4) . . ?
O2 N8 O1 124.6(4) . . ?
O2 N8 C1 117.6(5) . . ?
O1 N8 C1 117.7(4) . . ?
C6 C1 C2 121.5(4) . . ?
C6 C1 N8 118.4(4) . . ?
C2 C1 N8 120.1(4) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
O8 C4 C3 118.4(4) . . ?
O8 C4 C5 124.1(3) . . ?
C3 C4 C5 117.5(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C7 117.6(4) . . ?
C4 C5 C7 122.5(3) . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N2 C7 C5 125.5(4) . . ?
N2 C7 H7 117.2 . . ?
C5 C7 H7 117.2 . . ?
N5 C8 C9 122.3(3) . . ?
N5 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N5 C12 C11 122.7(3) . . ?
N5 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 C18 121.0(4) . . ?
C14 C13 N7 120.1(4) . . ?
C18 C13 N7 118.9(4) . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 C19 118.2(3) . . ?
C16 C15 C19 122.6(3) . . ?
O5 C16 C17 118.3(3) . . ?
O5 C16 C15 124.4(3) . . ?
C17 C16 C15 117.3(3) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
N4 C19 C15 124.0(3) . . ?
N4 C19 H19 118.0 . . ?
C15 C19 H19 118.0 . . ?
N6 C20 C21 122.9(4) . . ?
N6 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N6 C24 C23 123.2(4) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O7 C25 N1 124.9(3) . . ?
O7 C25 C26 119.8(3) . . ?
N1 C25 C26 115.3(3) . . ?
C31 C26 C27 120.1(3) . . ?
C31 C26 C25 118.1(3) . . ?
C27 C26 C25 121.7(3) . . ?
C28 C27 C26 117.8(3) . . ?
C28 C27 C32 117.8(3) . . ?
C26 C27 C32 124.4(3) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 C27 118.4(3) . . ?
C33 C32 C27 124.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 C38 118.3(3) . . ?
C32 C33 C38 121.7(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O6 C38 N3 124.6(3) . . ?
O6 C38 C33 118.9(3) . . ?
N3 C38 C33 116.4(3) . . ?
C100 N100 C100 112.8(13) . 2_755 ?
C101 C100 N100 122.6(10) . . ?
C101 C100 H100 118.7 . . ?
N100 C100 H100 118.7 . . ?
C100 C101 C102 123.3(11) . . ?
C100 C101 H101 118.3 . . ?
C102 C101 H101 118.3 . . ?
C101 C102 C101 115.2(15) 2_755 . ?
C101 C102 H102 122.4 2_755 . ?
C101 C102 H102 122.4 . . ?

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
N4 Cu2 O5 C16 1.7(3) . . . . ?
N6 Cu2 O5 C16 -175.9(3) . . . . ?
C25 N1 N2 C7 176.0(3) . . . . ?
C25 N1 N2 Cu1 -7.9(3) . . . . ?
C38 N3 N4 C19 178.7(3) . . . . ?
C38 N3 N4 Cu2 -6.4(3) . . . . ?
O2 N8 C1 C6 179.6(4) . . . . ?
O1 N8 C1 C6 0.8(6) . . . . ?
O2 N8 C1 C2 1.2(6) . . . . ?
O1 N8 C1 C2 -177.6(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
N8 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
Cu1 O8 C4 C3 -175.1(3) . . . . ?
Cu1 O8 C4 C5 5.7(5) . . . . ?
C2 C3 C4 O8 -177.5(3) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
O8 C4 C5 C6 177.5(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
O8 C4 C5 C7 0.9(5) . . . . ?
C3 C4 C5 C7 -178.4(3) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
N8 C1 C6 C5 -178.2(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C7 C5 C6 C1 177.6(3) . . . . ?
N1 N2 C7 C5 174.7(3) . . . . ?
Cu1 N2 C7 C5 -0.9(5) . . . . ?
C6 C5 C7 N2 179.9(3) . . . . ?
C4 C5 C7 N2 -3.4(6) . . . . ?
C12 N5 C8 C9 -0.7(6) . . . . ?
Cu1 N5 C8 C9 -177.4(3) . . . . ?
N5 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C8 N5 C12 C11 0.8(5) . . . . ?
Cu1 N5 C12 C11 177.7(3) . . . . ?
C10 C11 C12 N5 -0.7(6) . . . . ?
O4 N7 C13 C14 -179.1(4) . . . . ?
O3 N7 C13 C14 1.1(6) . . . . ?
O4 N7 C13 C18 2.9(6) . . . . ?
O3 N7 C13 C18 -177.0(4) . . . . ?
C18 C13 C14 C15 2.1(6) . . . . ?
N7 C13 C14 C15 -175.9(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C13 C14 C15 C19 178.3(3) . . . . ?
Cu2 O5 C16 C17 180.0(2) . . . . ?
Cu2 O5 C16 C15 -0.2(5) . . . . ?
C14 C15 C16 O5 176.2(3) . . . . ?
C19 C15 C16 O5 -1.1(5) . . . . ?
C14 C15 C16 C17 -3.9(5) . . . . ?
C19 C15 C16 C17 178.7(3) . . . . ?
O5 C16 C17 C18 -175.7(3) . . . . ?
C15 C16 C17 C18 4.4(5) . . . . ?
C16 C17 C18 C13 -1.6(6) . . . . ?
C14 C13 C18 C17 -1.7(6) . . . . ?
N7 C13 C18 C17 176.3(3) . . . . ?
N3 N4 C19 C15 176.7(3) . . . . ?
Cu2 N4 C19 C15 2.5(5) . . . . ?
C14 C15 C19 N4 -177.5(3) . . . . ?
C16 C15 C19 N4 -0.1(5) . . . . ?
C24 N6 C20 C21 0.1(6) . . . . ?
Cu2 N6 C20 C21 -178.7(3) . . . . ?
N6 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C20 N6 C24 C23 -1.4(6) . . . . ?
Cu2 N6 C24 C23 177.4(3) . . . . ?
C22 C23 C24 N6 1.9(7) . . . . ?
Cu1 O7 C25 N1 11.6(4) . . . . ?
Cu1 O7 C25 C26 -166.7(2) . . . . ?
N2 N1 C25 O7 -2.8(5) . . . . ?
N2 N1 C25 C26 175.6(3) . . . . ?
O7 C25 C26 C31 -141.3(3) . . . . ?
N1 C25 C26 C31 40.2(5) . . . . ?
O7 C25 C26 C27 39.3(5) . . . . ?
N1 C25 C26 C27 -139.2(3) . . . . ?
C31 C26 C27 C28 1.8(5) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
C31 C26 C27 C32 -178.2(3) . . . . ?
C25 C26 C27 C32 1.2(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C32 C27 C28 C29 179.1(4) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C29 C30 C31 2.9(8) . . . . ?
C29 C30 C31 C26 -2.1(7) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
C25 C26 C31 C30 -179.7(4) . . . . ?
C28 C27 C32 C37 52.8(4) . . . . ?
C26 C27 C32 C37 -127.2(4) . . . . ?
C28 C27 C32 C33 -126.2(4) . . . . ?
C26 C27 C32 C33 53.9(5) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?
C27 C32 C33 C34 178.6(3) . . . . ?
C37 C32 C33 C38 179.2(3) . . . . ?
C27 C32 C33 C38 -1.9(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C38 C33 C34 C35 -178.3(3) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C32 0.5(6) . . . . ?
C33 C32 C37 C36 -0.5(5) . . . . ?
C27 C32 C37 C36 -179.5(3) . . . . ?
Cu2 O6 C38 N3 8.9(4) . . . . ?
Cu2 O6 C38 C33 -169.2(2) . . . . ?
N4 N3 C38 O6 -1.8(4) . . . . ?
N4 N3 C38 C33 176.3(3) . . . . ?
C34 C33 C38 O6 -135.9(3) . . . . ?
C32 C33 C38 O6 44.6(4) . . . . ?
C34 C33 C38 N3 45.8(4) . . . . ?
C32 C33 C38 N3 -133.7(3) . . . . ?
C100 N100 C100 C101 -1.7(6) 2_755 . . . ?
N100 C100 C101 C102 3.6(12) . . . . ?
C100 C101 C102 C101 -1.8(6) . . . 2_755 ?

_refine_diff_density_max         1.638
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1856436'
loop_
_audit_author_name
_audit_author_address
'Soumen Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.885 Why?  
RESPONSE: The crystal was low diffracting
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N6 O8, C4 H8 O2'
_chemical_formula_sum            'C32 H28 N6 O10'
_chemical_formula_weight         656.60

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.985(3)
_cell_length_b                   11.954(3)
_cell_length_c                   22.679(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.516(3)
_cell_angle_gamma                90
_cell_volume                     3221.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2016
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      18.57

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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            17926
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         24.670
_diffrn_reflns_theta_full        24.670
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.885
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.885
_reflns_number_total             4835
_reflns_number_gt                1804
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'

_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)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4835
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_restrained_S_all      0.824
_refine_ls_shift/su_max          0.000
_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
O1 O 1.0354(3) 0.3280(3) 0.10561(17) 0.0949(11) Uani 1 1 d . . . . .
H1O H 1.004523 0.363661 0.129764 0.142 Uiso 1 1 calc R U . . .
O2 O 0.9952(3) 0.4799(3) 0.25372(14) 0.0811(10) Uani 1 1 d . . . . .
O3 O 0.7564(3) 0.7607(2) 0.14985(13) 0.0653(8) Uani 1 1 d . . . . .
O4 O 0.7441(3) 1.0199(3) 0.04262(15) 0.0776(9) Uani 1 1 d . . . . .
H4O H 0.726700 0.974289 0.066831 0.116 Uiso 1 1 calc R U . . .
O5 O 0.8707(4) 0.3476(4) -0.16537(19) 0.1376(18) Uani 1 1 d . . . . .
O6 O 0.7435(5) 0.4533(5) -0.1333(2) 0.1454(19) Uani 1 1 d . . . . .
O7 O 0.4247(3) 1.4106(3) -0.04886(18) 0.1107(13) Uani 1 1 d . . . . .
O8 O 0.3221(4) 1.3280(3) 0.0084(2) 0.1213(15) Uani 1 1 d . . . . .
N1 N 0.5855(3) 0.8428(3) 0.14867(14) 0.0538(9) Uani 1 1 d . . . . .
H1N H 0.521198 0.843252 0.161614 0.065 Uiso 1 1 calc R U . . .
N2 N 0.6109(3) 0.9222(3) 0.10899(14) 0.0505(8) Uani 1 1 d . . . . .
N3 N 0.8789(3) 0.5608(3) 0.17974(17) 0.0603(9) Uani 1 1 d . . . . .
H3N H 0.828924 0.611341 0.169768 0.072 Uiso 1 1 calc R U . . .
N4 N 0.9063(3) 0.4839(3) 0.13881(18) 0.0574(9) Uani 1 1 d . . . . .
N5 N 0.8282(6) 0.3943(6) -0.1257(2) 0.1058(17) Uani 1 1 d . . . . .
N6 N 0.4081(5) 1.3364(3) -0.0142(2) 0.0831(12) Uani 1 1 d . . . . .
C1 C 0.9817(4) 0.3458(4) 0.0507(2) 0.0707(13) Uani 1 1 d . . . . .
C2 C 1.0191(5) 0.2874(4) 0.0036(3) 0.0915(17) Uani 1 1 d . . . . .
H2 H 1.078708 0.237446 0.011175 0.110 Uiso 1 1 calc R U . . .
C3 C 0.9684(6) 0.3029(5) -0.0542(3) 0.0889(16) Uani 1 1 d . . . . .
H3 H 0.992128 0.262946 -0.085480 0.107 Uiso 1 1 calc R U . . .
C4 C 0.8832(5) 0.3778(5) -0.0639(2) 0.0786(14) Uani 1 1 d . . . . .
C5 C 0.8449(4) 0.4382(4) -0.0191(2) 0.0658(12) Uani 1 1 d . . . . .
H5 H 0.785850 0.488517 -0.027906 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8943(4) 0.4240(3) 0.0392(2) 0.0609(11) Uani 1 1 d . . . . .
C7 C 0.8597(4) 0.4958(3) 0.0849(2) 0.0581(11) Uani 1 1 d . . . . .
H7 H 0.804514 0.549812 0.075347 0.070 Uiso 1 1 calc R U . . .
C8 C 0.9323(4) 0.5553(4) 0.2357(2) 0.0604(11) Uani 1 1 d . . . . .
C9 C 0.9142(4) 0.6551(3) 0.27340(19) 0.0579(11) Uani 1 1 d . . . . .
C10 C 1.0092(4) 0.7072(4) 0.3022(2) 0.0729(13) Uani 1 1 d . . . . .
H10 H 1.079799 0.678185 0.298089 0.087 Uiso 1 1 calc R U . . .
C11 C 1.0018(6) 0.8008(5) 0.3368(2) 0.0890(16) Uani 1 1 d . . . . .
H11 H 1.066395 0.835409 0.355557 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8974(6) 0.8421(4) 0.3432(2) 0.0898(17) Uani 1 1 d . . . . .
H12 H 0.891432 0.904992 0.366745 0.108 Uiso 1 1 calc R U . . .
C13 C 0.8023(4) 0.7926(4) 0.3157(2) 0.0685(13) Uani 1 1 d . . . . .
H13 H 0.732411 0.822548 0.320399 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8082(4) 0.6967(3) 0.28033(18) 0.0543(11) Uani 1 1 d . . . . .
C15 C 0.7004(3) 0.6397(3) 0.25767(18) 0.0519(10) Uani 1 1 d . . . . .
C16 C 0.6663(4) 0.5518(4) 0.2909(2) 0.0619(11) Uani 1 1 d . . . . .
H16 H 0.715298 0.523487 0.322625 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5595(5) 0.5055(4) 0.2774(2) 0.0744(14) Uani 1 1 d . . . . .
H17 H 0.538113 0.445247 0.299337 0.089 Uiso 1 1 calc R U . . .
C18 C 0.4865(4) 0.5482(4) 0.2322(2) 0.0680(12) Uani 1 1 d . . . . .
H18 H 0.413890 0.519608 0.224626 0.082 Uiso 1 1 calc R U . . .
C19 C 0.5192(4) 0.6334(4) 0.1974(2) 0.0633(12) Uani 1 1 d . . . . .
H19 H 0.469178 0.660506 0.165793 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6264(3) 0.6793(3) 0.20918(18) 0.0509(10) Uani 1 1 d . . . . .
C21 C 0.6631(4) 0.7636(3) 0.16730(18) 0.0518(10) Uani 1 1 d . . . . .
C22 C 0.5362(4) 0.9970(3) 0.09450(17) 0.0496(10) Uani 1 1 d . . . . .
H22 H 0.467995 0.994538 0.109831 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5583(3) 1.0860(3) 0.05397(16) 0.0498(10) Uani 1 1 d . . . . .
C24 C 0.4769(4) 1.1660(3) 0.03795(17) 0.0537(10) Uani 1 1 d . . . . .
H24 H 0.407553 1.160717 0.052013 0.064 Uiso 1 1 calc R U . . .
C25 C 0.4972(4) 1.2532(3) 0.00151(19) 0.0583(11) Uani 1 1 d . . . . .
C26 C 0.5996(5) 1.2650(4) -0.0199(2) 0.0668(13) Uani 1 1 d . . . . .
H26 H 0.613059 1.325070 -0.044100 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6794(4) 1.1863(4) -0.0047(2) 0.0742(14) Uani 1 1 d . . . . .
H27 H 0.748421 1.192934 -0.018951 0.089 Uiso 1 1 calc R U . . .
C28 C 0.6621(4) 1.0961(3) 0.03156(19) 0.0570(11) Uani 1 1 d . . . . .
O9 O 0.1905(6) 0.9533(7) 0.1780(3) 0.1584(18) Uani 0.249(9) 1 d DG . P A 1
O10 O 0.3341(3) 0.8553(3) 0.15045(14) 0.0975(11) Uani 1 1 d G . . A 1
C31 C 0.2863(4) 0.8328(4) 0.24913(15) 0.0967(18) Uani 1 1 d G . . A 1
H31A H 0.230022 0.865390 0.270291 0.145 Uiso 1 1 calc R U . A 1
H31B H 0.276014 0.753144 0.247073 0.145 Uiso 1 1 calc R U . A 1
H31C H 0.359666 0.849483 0.269544 0.145 Uiso 1 1 calc R U . A 1
C32 C 0.2756(3) 0.8798(3) 0.18772(15) 0.0854(15) Uani 1 1 d DG . . A 1
C33 C 0.1720(9) 1.0040(10) 0.1193(4) 0.1584(18) Uani 0.249(9) 1 d G . P A 1
H33A H 0.156697 0.946705 0.089016 0.190 Uiso 0.249(9) 1 calc R U P A 1
H33B H 0.238110 1.045538 0.111636 0.190 Uiso 0.249(9) 1 calc R U P A 1
C34 C 0.0727(13) 1.0812(15) 0.1183(5) 0.1584(18) Uani 0.249(9) 1 d G . P A 1
H34A H 0.057897 1.116251 0.080020 0.238 Uiso 0.249(9) 1 calc R U P A 1
H34B H 0.007842 1.039053 0.125901 0.238 Uiso 0.249(9) 1 calc R U P A 1
H34C H 0.088883 1.137433 0.148419 0.238 Uiso 0.249(9) 1 calc R U P A 1
O9B O 0.2017(5) 0.9624(7) 0.1800(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
C33B C 0.1947(6) 1.0364(7) 0.1288(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
H33C H 0.262432 1.030597 0.109827 0.190 Uiso 0.751(9) 1 calc R U P A 2
H33D H 0.186382 1.113383 0.141044 0.190 Uiso 0.751(9) 1 calc R U P A 2
C34B C 0.0937(7) 1.0008(8) 0.0865(3) 0.1584(18) Uani 0.751(9) 1 d G . P A 2
H34D H 0.086425 1.048049 0.052022 0.238 Uiso 0.751(9) 1 calc R U P A 2
H34E H 0.103034 0.924565 0.074749 0.238 Uiso 0.751(9) 1 calc R U P A 2
H34F H 0.027331 1.006972 0.105823 0.238 Uiso 0.751(9) 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
O1 C1 1.342(6) . ?
O1 H1O 0.8200 . ?
O2 C8 1.211(5) . ?
O3 C21 1.234(5) . ?
O4 C28 1.340(5) . ?
O4 H4O 0.8200 . ?
O5 N5 1.224(7) . ?
O6 N5 1.229(7) . ?
O7 N6 1.218(5) . ?
O8 N6 1.215(6) . ?
N1 C21 1.356(5) . ?
N1 N2 1.369(4) . ?
N1 H1N 0.8600 . ?
N2 C22 1.277(5) . ?
N3 C8 1.347(5) . ?
N3 N4 1.377(4) . ?
N3 H3N 0.8600 . ?
N4 C7 1.283(5) . ?
N5 C4 1.482(8) . ?
N6 C25 1.469(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.402(6) . ?
C2 C3 1.382(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(7) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.500(6) . ?
C9 C10 1.384(6) . ?
C9 C14 1.392(6) . ?
C10 C11 1.377(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.491(6) . ?
C15 C16 1.386(5) . ?
C15 C20 1.402(5) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.490(5) . ?
C22 C23 1.453(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 C28 1.408(6) . ?
C24 C25 1.372(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(6) . ?
C26 C27 1.355(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9300 . ?
O9 C32 1.3420 . ?
O9 C33 1.4536 . ?
O10 C32 1.2028 . ?
C31 C32 1.4918 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C34 1.5039 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O9B C33B 1.4536 . ?
C33B C34B 1.5039 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 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
C1 O1 H1O 109.5 . . ?
C28 O4 H4O 109.5 . . ?
C21 N1 N2 119.2(3) . . ?
C21 N1 H1N 120.4 . . ?
N2 N1 H1N 120.4 . . ?
C22 N2 N1 116.5(3) . . ?
C8 N3 N4 118.5(3) . . ?
C8 N3 H3N 120.7 . . ?
N4 N3 H3N 120.7 . . ?
C7 N4 N3 117.1(3) . . ?
O5 N5 O6 125.0(7) . . ?
O5 N5 C4 117.2(7) . . ?
O6 N5 C4 117.8(6) . . ?
O8 N6 O7 123.5(5) . . ?
O8 N6 C25 118.2(4) . . ?
O7 N6 C25 118.4(5) . . ?
O1 C1 C2 117.8(5) . . ?
O1 C1 C6 122.3(4) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 123.0(5) . . ?
C3 C4 N5 118.4(6) . . ?
C5 C4 N5 118.6(6) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 118.9(4) . . ?
C1 C6 C7 122.6(5) . . ?
N4 C7 C6 119.1(4) . . ?
N4 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O2 C8 N3 123.5(4) . . ?
O2 C8 C9 122.0(5) . . ?
N3 C8 C9 114.3(4) . . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 117.1(4) . . ?
C14 C9 C8 123.4(4) . . ?
C11 C10 C9 121.6(5) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.0(4) . . ?
C9 C14 C15 124.1(4) . . ?
C13 C14 C15 117.6(4) . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 C14 117.6(4) . . ?
C20 C15 C14 123.2(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 C21 119.1(4) . . ?
C15 C20 C21 121.3(4) . . ?
O3 C21 N1 122.1(4) . . ?
O3 C21 C20 122.8(4) . . ?
N1 C21 C20 115.1(4) . . ?
N2 C22 C23 119.7(4) . . ?
N2 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C28 118.2(4) . . ?
C24 C23 C22 119.5(4) . . ?
C28 C23 C22 122.3(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(4) . . ?
C24 C25 N6 118.7(4) . . ?
C26 C25 N6 119.7(4) . . ?
C27 C26 C25 117.9(4) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
O4 C28 C27 118.4(4) . . ?
O4 C28 C23 122.3(4) . . ?
C27 C28 C23 119.2(4) . . ?
C32 O9 C33 116.4 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O10 C32 O9 123.0 . . ?
O10 C32 C31 125.3 . . ?
O9 C32 C31 111.7 . . ?
O9 C33 C34 107.2 . . ?
O9 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O9 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9B C33B C34B 107.2 . . ?
O9B C33B H33C 110.3 . . ?
C34B C33B H33C 110.3 . . ?
O9B C33B H33D 110.3 . . ?
C34B C33B H33D 110.3 . . ?
H33C C33B H33D 108.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1856434'
loop_
_audit_author_name
_audit_author_address
'Soumen Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-05-04 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.01.20 svn.r60d3a05a for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H33 Cu2 N6 O4, Cl O4'
_chemical_formula_sum            'C46 H33 Cl Cu2 N6 O8'
_chemical_formula_weight         960.31
_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'
Cl Cl 0.1484 0.1585 '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                   13.0869(4)
_cell_length_b                   23.3791(7)
_cell_length_c                   14.8644(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.1070(10)
_cell_angle_gamma                90
_cell_volume                     4083.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.04
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.733
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7278
_reflns_number_total             9347
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.7565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Cl1-O5 \\sim Cl1A-O5A
 with sigma of 0.02
 Cl1-O6 \\sim Cl1A-O6A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1A-O7A
 with sigma of 0.02
 Cl1-O8 \\sim Cl1A-O8A
 with sigma of 0.02
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
 O5-O7 \\sim O5A-O7A
 with sigma of 0.04
 O5-O8 \\sim O5A-O8A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq,
Uanis(O7A) \\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C18(H18), C17(H17), C16(H16), C15(H15), C23(H23), C22(H22), C21(H21),
 C20(H20), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C35(H35), C34(H34),
  C29(H29), C30(H30), C31(H31), C32(H32), C10(H10), C9(H9), C2(H2A), C3(H3),
 C4(H4), C5(H5), C46(H46), C45(H45), C44(H44), C43(H43), C42(H42)
;
_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
Cu1 Cu 0.48287(2) 0.52127(2) 0.68452(2) 0.04366(8) Uani 1 1 d . . . . .
Cu2 Cu 0.88650(2) 0.53942(2) 0.91055(2) 0.04067(8) Uani 1 1 d . . . . .
O2 O 0.50374(12) 0.60109(6) 0.73613(11) 0.0454(3) Uani 1 1 d . . . . .
O3 O 0.79416(12) 0.59164(6) 0.94472(12) 0.0458(4) Uani 1 1 d . . . . .
O4 O 0.96575(14) 0.47965(6) 0.88041(13) 0.0516(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8800(5) 0.6338(3) 0.6228(5) 0.0710(14) Uani 0.565(10) 1 d D U P A 1
N1 N 0.61063(15) 0.54163(7) 0.66088(13) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.65143(16) 0.59534(7) 0.69893(14) 0.0450(4) Uani 1 1 d . . . . .
H2 H 0.711071 0.609743 0.697334 0.054 Uiso 1 1 calc R U . . .
N6 N 0.99815(15) 0.60071(8) 0.92428(13) 0.0452(4) Uani 1 1 d . . . . .
N4 N 0.75749(14) 0.49108(7) 0.88103(13) 0.0392(4) Uani 1 1 d . . . . .
N3 N 0.66947(15) 0.51555(7) 0.89745(15) 0.0449(4) Uani 1 1 d . . . . .
C33 C 0.8712(2) 0.31282(10) 0.78174(18) 0.0552(6) Uani 1 1 d . . . . .
C12 C 0.59186(19) 0.62308(9) 0.73814(16) 0.0422(5) Uani 1 1 d . . . . .
C13 C 0.63702(19) 0.67928(9) 0.78504(17) 0.0450(5) Uani 1 1 d . . . . .
C18 C 0.6763(2) 0.71660(11) 0.7346(2) 0.0624(7) Uani 1 1 d . . . . .
H18 H 0.671682 0.706170 0.672501 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7220(3) 0.76893(12) 0.7752(3) 0.0800(9) Uani 1 1 d . . . . .
H17 H 0.746006 0.794206 0.740064 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7317(3) 0.78321(11) 0.8680(3) 0.0798(9) Uani 1 1 d . . . . .
H16 H 0.764418 0.817946 0.896889 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6933(2) 0.74637(10) 0.9190(2) 0.0618(7) Uani 1 1 d . . . . .
H15 H 0.700829 0.756900 0.981945 0.074 Uiso 1 1 calc R U . . .
C14 C 0.64350(19) 0.69388(9) 0.87909(17) 0.0446(5) Uani 1 1 d . . . . .
C19 C 0.59876(18) 0.65857(9) 0.93779(16) 0.0426(5) Uani 1 1 d . . . . .
C24 C 0.62188(17) 0.60054(9) 0.96072(16) 0.0418(5) Uani 1 1 d . . . . .
C23 C 0.5747(2) 0.57246(11) 1.0161(2) 0.0567(6) Uani 1 1 d . . . . .
H23 H 0.589309 0.533724 1.030012 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5068(2) 0.60085(13) 1.0505(2) 0.0689(7) Uani 1 1 d . . . . .
H22 H 0.476134 0.581547 1.087704 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4848(2) 0.65796(13) 1.0295(2) 0.0685(7) Uani 1 1 d . . . . .
H21 H 0.439806 0.677625 1.053212 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5292(2) 0.68619(11) 0.97347(19) 0.0569(6) Uani 1 1 d . . . . .
H20 H 0.512443 0.724732 0.958934 0.068 Uiso 1 1 calc R U . . .
C25 C 0.70060(17) 0.56758(8) 0.93249(16) 0.0398(4) Uani 1 1 d . . . . .
C37 C 1.09524(19) 0.58866(11) 0.91877(17) 0.0518(5) Uani 1 1 d . . . . .
H37 H 1.108827 0.551227 0.905800 0.062 Uiso 1 1 calc R U . . .
C38 C 1.1755(2) 0.62986(14) 0.9317(2) 0.0689(8) Uani 1 1 d . . . . .
H38 H 1.242734 0.620180 0.928407 0.083 Uiso 1 1 calc R U . . .
C39 C 1.1557(3) 0.68505(14) 0.9493(2) 0.0765(9) Uani 1 1 d . . . . .
H39 H 1.209026 0.713430 0.957994 0.092 Uiso 1 1 calc R U . . .
C40 C 1.0559(3) 0.69811(12) 0.9539(2) 0.0685(7) Uani 1 1 d . . . . .
H40 H 1.040331 0.735483 0.965406 0.082 Uiso 1 1 calc R U . . .
C41 C 0.9794(2) 0.65499(10) 0.9413(2) 0.0573(6) Uani 1 1 d . . . . .
H41 H 0.911971 0.663896 0.944765 0.069 Uiso 1 1 calc R U . . .
C26 C 0.74039(18) 0.43964(9) 0.84658(16) 0.0401(4) Uani 1 1 d . . . . .
C27 C 0.82022(18) 0.40624(8) 0.82807(15) 0.0398(4) Uani 1 1 d . . . . .
C36 C 0.92805(19) 0.42816(9) 0.84617(16) 0.0441(5) Uani 1 1 d . . . . .
C35 C 1.0050(2) 0.39148(11) 0.82844(19) 0.0562(6) Uani 1 1 d . . . . .
H35 H 1.075656 0.405450 0.838147 0.067 Uiso 1 1 calc R U . . .
C34 C 0.9763(2) 0.33660(12) 0.7977(2) 0.0640(7) Uani 1 1 d . . . . .
H34 H 1.028183 0.313958 0.786714 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7906(2) 0.34725(9) 0.79582(15) 0.0448(5) Uani 1 1 d . . . . .
C29 C 0.6873(2) 0.32161(10) 0.78093(17) 0.0533(6) Uani 1 1 d . . . . .
H29 H 0.632491 0.343554 0.788825 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6649(3) 0.26492(11) 0.7550(2) 0.0665(7) Uani 1 1 d . . . . .
H30 H 0.595873 0.249076 0.745879 0.080 Uiso 1 1 calc R U . . .
C31 C 0.7451(3) 0.23124(12) 0.7424(2) 0.0791(9) Uani 1 1 d . . . . .
H31 H 0.729790 0.192899 0.725002 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8451(3) 0.25430(12) 0.7554(2) 0.0735(8) Uani 1 1 d . . . . .
H32 H 0.898275 0.231387 0.746900 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6664(2) 0.51144(9) 0.62441(16) 0.0434(5) Uani 1 1 d . . . . .
C7 C 0.63706(19) 0.45507(9) 0.58774(15) 0.0418(5) Uani 1 1 d . . . . .
C6 C 0.7069(2) 0.42544(9) 0.54831(15) 0.0455(5) Uani 1 1 d . . . . .
C1 C 0.6750(2) 0.36970(10) 0.50902(17) 0.0521(6) Uani 1 1 d . . . . .
C10 C 0.5771(2) 0.34467(10) 0.50880(19) 0.0586(6) Uani 1 1 d . . . . .
H10 H 0.555074 0.308542 0.480708 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5140(2) 0.37110(10) 0.54780(18) 0.0536(6) Uani 1 1 d . . . . .
H9 H 0.450719 0.352599 0.547111 0.064 Uiso 1 1 calc R U . . .
C8 C 0.54292(19) 0.42718(9) 0.59021(16) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.47890(14) 0.44797(7) 0.62944(13) 0.0537(4) Uani 1 1 d . . . . .
C2 C 0.7425(3) 0.34072(11) 0.4703(2) 0.0667(7) Uani 1 1 d . . . . .
H2A H 0.720703 0.304409 0.442966 0.080 Uiso 1 1 calc R U . . .
C3 C 0.8374(3) 0.36433(13) 0.4720(2) 0.0745(8) Uani 1 1 d . . . . .
H3 H 0.880910 0.344239 0.447256 0.089 Uiso 1 1 calc R U . . .
C4 C 0.8696(3) 0.41916(13) 0.5112(2) 0.0702(7) Uani 1 1 d . . . . .
H4 H 0.934708 0.435683 0.512212 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8061(2) 0.44904(12) 0.5483(2) 0.0602(6) Uani 1 1 d . . . . .
H5 H 0.828958 0.485584 0.574034 0.072 Uiso 1 1 calc R U . . .
N5 N 0.34636(17) 0.50683(8) 0.70509(15) 0.0513(5) Uani 1 1 d . . . . .
C46 C 0.2892(2) 0.45776(13) 0.6787(3) 0.0751(8) Uani 1 1 d . . . . .
H46 H 0.319050 0.428126 0.655766 0.090 Uiso 1 1 calc R U . . .
C45 C 0.1882(3) 0.44900(14) 0.6838(3) 0.0883(10) Uani 1 1 d . . . . .
H45 H 0.151969 0.413692 0.666424 0.106 Uiso 1 1 calc R U . . .
C44 C 0.1416(3) 0.49199(15) 0.7142(3) 0.0765(8) Uani 1 1 d . . . . .
H44 H 0.072966 0.486732 0.717769 0.092 Uiso 1 1 calc R U . . .
C43 C 0.1963(3) 0.54253(15) 0.7393(3) 0.0787(9) Uani 1 1 d . . . . .
H43 H 0.164672 0.573018 0.758582 0.094 Uiso 1 1 calc R U . . .
C42 C 0.2997(3) 0.54877(13) 0.7363(2) 0.0707(8) Uani 1 1 d . . . . .
H42 H 0.338359 0.583305 0.756647 0.085 Uiso 1 1 calc R U . . .
O5 O 0.7713(6) 0.6224(4) 0.5457(5) 0.129(4) Uani 0.565(10) 1 d D U P A 1
O6 O 0.8742(6) 0.6086(5) 0.7068(4) 0.140(4) Uani 0.565(10) 1 d D U P A 1
O7 O 0.9567(11) 0.6174(8) 0.6005(12) 0.281(7) Uani 0.565(10) 1 d D U P A 1
O8 O 0.8929(10) 0.6900(3) 0.6437(8) 0.220(5) Uani 0.565(10) 1 d D U P A 1
H26 H 0.668(2) 0.4243(11) 0.8312(18) 0.053(7) Uiso 1 1 d . . . . .
H11 H 0.725(2) 0.5279(10) 0.6252(19) 0.051(7) Uiso 1 1 d . . . . .
Cl1A Cl 0.8849(6) 0.6246(4) 0.6240(6) 0.0628(14) Uani 0.435(10) 1 d D U P A 2
O5A O 0.8731(12) 0.5971(4) 0.5381(6) 0.145(5) Uani 0.435(10) 1 d D U P A 2
O6A O 0.9192(7) 0.5767(3) 0.6870(6) 0.108(3) Uani 0.435(10) 1 d D U P A 2
O7A O 0.9697(10) 0.6589(6) 0.6422(11) 0.208(6) Uani 0.435(10) 1 d D U P A 2
O8A O 0.7855(9) 0.6481(4) 0.6095(12) 0.159(5) Uani 0.435(10) 1 d D 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 O2 1.9904(14) . ?
Cu1 N1 1.9139(18) . ?
Cu1 O1 1.8901(16) . ?
Cu1 N5 1.970(2) . ?
Cu2 O3 1.9362(14) . ?
Cu2 O4 1.9074(15) . ?
Cu2 N6 1.9917(17) . ?
Cu2 N4 1.9154(17) . ?
O2 C12 1.251(3) . ?
O3 C25 1.286(2) . ?
O4 C36 1.316(3) . ?
Cl1 O5 1.405(8) . ?
Cl1 O6 1.412(7) . ?
Cl1 O7 1.247(8) . ?
Cl1 O8 1.343(9) . ?
N1 N2 1.384(2) . ?
N1 C11 1.294(3) . ?
N2 H2 0.8600 . ?
N2 C12 1.330(3) . ?
N6 C37 1.339(3) . ?
N6 C41 1.338(3) . ?
N4 N3 1.400(2) . ?
N4 C26 1.287(3) . ?
N3 C25 1.315(3) . ?
C33 C34 1.404(4) . ?
C33 C28 1.413(3) . ?
C33 C32 1.423(4) . ?
C12 C13 1.483(3) . ?
C13 C18 1.388(3) . ?
C13 C14 1.405(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(3) . ?
C14 C19 1.495(3) . ?
C19 C24 1.399(3) . ?
C19 C20 1.397(3) . ?
C24 C23 1.392(3) . ?
C24 C25 1.487(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.373(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.375(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.364(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(3) . ?
C41 H41 0.9300 . ?
C26 C27 1.425(3) . ?
C26 H26 0.94(2) . ?
C27 C36 1.411(3) . ?
C27 C28 1.455(3) . ?
C36 C35 1.433(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.358(4) . ?
C34 H34 0.9300 . ?
C28 C29 1.405(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.348(4) . ?
C32 H32 0.9300 . ?
C11 C7 1.413(3) . ?
C11 H11 0.86(3) . ?
C7 C6 1.460(3) . ?
C7 C8 1.409(3) . ?
C6 C1 1.414(3) . ?
C6 C5 1.410(4) . ?
C1 C10 1.407(4) . ?
C1 C2 1.421(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.350(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.432(3) . ?
C8 O1 1.307(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.348(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
N5 C46 1.331(3) . ?
N5 C42 1.341(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.373(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.353(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.346(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.382(4) . ?
C42 H42 0.9300 . ?
Cl1A O5A 1.377(10) . ?
Cl1A O6A 1.402(10) . ?
Cl1A O7A 1.298(9) . ?
Cl1A O8A 1.339(10) . ?

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 O2 81.65(7) . . ?
N1 Cu1 N5 175.18(8) . . ?
O1 Cu1 O2 171.91(7) . . ?
O1 Cu1 N1 90.32(7) . . ?
O1 Cu1 N5 93.33(8) . . ?
N5 Cu1 O2 94.64(7) . . ?
O3 Cu2 N6 91.94(7) . . ?
O4 Cu2 O3 171.98(6) . . ?
O4 Cu2 N6 95.79(7) . . ?
O4 Cu2 N4 91.69(7) . . ?
N4 Cu2 O3 80.98(6) . . ?
N4 Cu2 N6 168.79(7) . . ?
C12 O2 Cu1 111.29(13) . . ?
C25 O3 Cu2 110.64(12) . . ?
C36 O4 Cu2 127.67(14) . . ?
O5 Cl1 O6 102.3(5) . . ?
O7 Cl1 O5 111.7(9) . . ?
O7 Cl1 O6 117.9(9) . . ?
O7 Cl1 O8 109.2(10) . . ?
O8 Cl1 O5 110.8(7) . . ?
O8 Cl1 O6 104.7(9) . . ?
N2 N1 Cu1 111.20(13) . . ?
C11 N1 Cu1 129.88(15) . . ?
C11 N1 N2 118.61(18) . . ?
N1 N2 H2 122.4 . . ?
C12 N2 N1 115.25(18) . . ?
C12 N2 H2 122.4 . . ?
C37 N6 Cu2 121.04(16) . . ?
C41 N6 Cu2 120.97(16) . . ?
C41 N6 C37 118.0(2) . . ?
N3 N4 Cu2 115.38(12) . . ?
C26 N4 Cu2 128.59(15) . . ?
C26 N4 N3 116.01(17) . . ?
C25 N3 N4 108.16(16) . . ?
C34 C33 C28 119.3(2) . . ?
C34 C33 C32 121.7(2) . . ?
C28 C33 C32 118.9(3) . . ?
O2 C12 N2 120.09(19) . . ?
O2 C12 C13 123.2(2) . . ?
N2 C12 C13 116.7(2) . . ?
C18 C13 C12 117.9(2) . . ?
C18 C13 C14 120.7(2) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 122.1(3) . . ?
C14 C15 H15 119.0 . . ?
C13 C14 C19 125.39(19) . . ?
C15 C14 C13 116.7(2) . . ?
C15 C14 C19 117.9(2) . . ?
C24 C19 C14 125.40(18) . . ?
C20 C19 C14 117.0(2) . . ?
C20 C19 C24 117.6(2) . . ?
C19 C24 C25 122.42(19) . . ?
C23 C24 C19 119.8(2) . . ?
C23 C24 C25 117.72(19) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
O3 C25 N3 124.78(18) . . ?
O3 C25 C24 117.91(18) . . ?
N3 C25 C24 117.30(18) . . ?
N6 C37 H37 118.9 . . ?
N6 C37 C38 122.1(3) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.1(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
N6 C41 C40 122.6(3) . . ?
N6 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
N4 C26 C27 125.1(2) . . ?
N4 C26 H26 115.6(15) . . ?
C27 C26 H26 119.3(15) . . ?
C26 C27 C28 118.1(2) . . ?
C36 C27 C26 121.38(19) . . ?
C36 C27 C28 120.37(19) . . ?
O4 C36 C27 125.40(19) . . ?
O4 C36 C35 116.4(2) . . ?
C27 C36 C35 118.2(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(2) . . ?
C35 C34 H34 118.8 . . ?
C33 C28 C27 118.7(2) . . ?
C29 C28 C33 117.6(2) . . ?
C29 C28 C27 123.7(2) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
N1 C11 C7 124.2(2) . . ?
N1 C11 H11 114.8(17) . . ?
C7 C11 H11 121.0(17) . . ?
C11 C7 C6 119.0(2) . . ?
C8 C7 C11 120.9(2) . . ?
C8 C7 C6 120.03(19) . . ?
C1 C6 C7 118.7(2) . . ?
C5 C6 C7 123.6(2) . . ?
C5 C6 C1 117.8(2) . . ?
C6 C1 C2 118.9(2) . . ?
C10 C1 C6 119.2(2) . . ?
C10 C1 C2 121.9(2) . . ?
C1 C10 H10 118.7 . . ?
C9 C10 C1 122.5(2) . . ?
C9 C10 H10 118.7 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C7 C8 C9 118.5(2) . . ?
O1 C8 C7 125.39(19) . . ?
O1 C8 C9 116.1(2) . . ?
C8 O1 Cu1 129.03(14) . . ?
C1 C2 H2A 119.0 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2A 119.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C46 N5 Cu1 122.13(18) . . ?
C46 N5 C42 116.8(2) . . ?
C42 N5 Cu1 120.71(18) . . ?
N5 C46 H46 118.6 . . ?
N5 C46 C45 122.8(3) . . ?
C45 C46 H46 118.6 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 H44 120.6 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
N5 C42 C43 122.4(3) . . ?
N5 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
O5A Cl1A O6A 96.8(8) . . ?
O7A Cl1A O5A 102.6(8) . . ?
O7A Cl1A O6A 111.2(10) . . ?
O7A Cl1A O8A 117.4(10) . . ?
O8A Cl1A O5A 109.8(9) . . ?
O8A Cl1A O6A 116.1(7) . . ?

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 C12 N2 6.6(2) . . . . ?
Cu1 O2 C12 C13 -171.91(16) . . . . ?
Cu1 N1 N2 C12 -3.7(2) . . . . ?
Cu1 N1 C11 C7 4.0(3) . . . . ?
Cu1 N5 C46 C45 -173.7(3) . . . . ?
Cu1 N5 C42 C43 171.5(3) . . . . ?
Cu2 O3 C25 N3 -2.8(3) . . . . ?
Cu2 O3 C25 C24 176.66(15) . . . . ?
Cu2 O4 C36 C27 -2.4(3) . . . . ?
Cu2 O4 C36 C35 179.16(16) . . . . ?
Cu2 N6 C37 C38 -177.57(19) . . . . ?
Cu2 N6 C41 C40 178.2(2) . . . . ?
Cu2 N4 N3 C25 -1.3(2) . . . . ?
Cu2 N4 C26 C27 3.7(3) . . . . ?
O2 C12 C13 C18 -137.5(2) . . . . ?
O2 C12 C13 C14 44.5(3) . . . . ?
O4 C36 C35 C34 176.8(2) . . . . ?
N1 Cu1 O1 C8 -2.1(2) . . . . ?
N1 N2 C12 O2 -2.1(3) . . . . ?
N1 N2 C12 C13 176.47(18) . . . . ?
N1 C11 C7 C6 180.0(2) . . . . ?
N1 C11 C7 C8 -1.0(3) . . . . ?
N2 N1 C11 C7 176.85(19) . . . . ?
N2 C12 C13 C18 43.9(3) . . . . ?
N2 C12 C13 C14 -134.1(2) . . . . ?
N6 C37 C38 C39 -0.9(4) . . . . ?
N4 N3 C25 O3 2.7(3) . . . . ?
N4 N3 C25 C24 -176.70(17) . . . . ?
N4 C26 C27 C36 -0.5(3) . . . . ?
N4 C26 C27 C28 175.6(2) . . . . ?
N3 N4 C26 C27 -177.63(19) . . . . ?
C33 C28 C29 C30 0.9(3) . . . . ?
C12 C13 C18 C17 -178.3(3) . . . . ?
C12 C13 C14 C15 176.4(2) . . . . ?
C12 C13 C14 C19 -5.3(3) . . . . ?
C13 C18 C17 C16 2.0(5) . . . . ?
C13 C14 C19 C24 51.2(3) . . . . ?
C13 C14 C19 C20 -129.6(2) . . . . ?
C18 C13 C14 C15 -1.5(3) . . . . ?
C18 C13 C14 C19 176.7(2) . . . . ?
C18 C17 C16 C15 -1.8(5) . . . . ?
C17 C16 C15 C14 -0.1(5) . . . . ?
C16 C15 C14 C13 1.7(4) . . . . ?
C16 C15 C14 C19 -176.6(3) . . . . ?
C15 C14 C19 C24 -130.6(2) . . . . ?
C15 C14 C19 C20 48.6(3) . . . . ?
C14 C13 C18 C17 -0.3(4) . . . . ?
C14 C19 C24 C23 -179.9(2) . . . . ?
C14 C19 C24 C25 3.2(3) . . . . ?
C14 C19 C20 C21 -179.1(2) . . . . ?
C19 C24 C23 C22 -1.1(4) . . . . ?
C19 C24 C25 O3 42.4(3) . . . . ?
C19 C24 C25 N3 -138.1(2) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C23 C24 C25 O3 -134.5(2) . . . . ?
C23 C24 C25 N3 45.0(3) . . . . ?
C23 C22 C21 C20 0.8(5) . . . . ?
C22 C21 C20 C19 -1.1(4) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
C20 C19 C24 C25 -176.0(2) . . . . ?
C25 C24 C23 C22 175.9(2) . . . . ?
C37 N6 C41 C40 -0.5(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C41 0.4(4) . . . . ?
C39 C40 C41 N6 -0.3(4) . . . . ?
C41 N6 C37 C38 1.1(3) . . . . ?
C26 N4 N3 C25 179.89(19) . . . . ?
C26 C27 C36 O4 -0.2(3) . . . . ?
C26 C27 C36 C35 178.3(2) . . . . ?
C26 C27 C28 C33 -177.06(19) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C27 C36 C35 C34 -1.8(4) . . . . ?
C27 C28 C29 C30 -176.9(2) . . . . ?
C36 C27 C28 C33 -0.9(3) . . . . ?
C36 C27 C28 C29 176.9(2) . . . . ?
C36 C35 C34 C33 -0.1(4) . . . . ?
C34 C33 C28 C27 -1.0(3) . . . . ?
C34 C33 C28 C29 -178.9(2) . . . . ?
C34 C33 C32 C31 178.5(3) . . . . ?
C28 C33 C34 C35 1.5(4) . . . . ?
C28 C33 C32 C31 0.8(4) . . . . ?
C28 C27 C36 O4 -176.2(2) . . . . ?
C28 C27 C36 C35 2.2(3) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C32 C33 C34 C35 -176.1(3) . . . . ?
C32 C33 C28 C27 176.7(2) . . . . ?
C32 C33 C28 C29 -1.2(3) . . . . ?
C11 N1 N2 C12 -177.85(19) . . . . ?
C11 C7 C6 C1 -178.1(2) . . . . ?
C11 C7 C6 C5 2.8(3) . . . . ?
C11 C7 C8 C9 177.1(2) . . . . ?
C11 C7 C8 O1 -3.6(3) . . . . ?
C7 C6 C1 C10 0.2(3) . . . . ?
C7 C6 C1 C2 179.8(2) . . . . ?
C7 C6 C5 C4 179.4(2) . . . . ?
C7 C8 O1 Cu1 5.1(3) . . . . ?
C6 C7 C8 C9 -3.8(3) . . . . ?
C6 C7 C8 O1 175.4(2) . . . . ?
C6 C1 C10 C9 -2.2(4) . . . . ?
C6 C1 C2 C3 1.5(4) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C10 C9 C8 1.2(4) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C10 C1 C2 C3 -178.9(3) . . . . ?
C10 C9 C8 C7 1.9(3) . . . . ?
C10 C9 C8 O1 -177.4(2) . . . . ?
C9 C8 O1 Cu1 -175.62(16) . . . . ?
C8 C7 C6 C1 2.8(3) . . . . ?
C8 C7 C6 C5 -176.3(2) . . . . ?
C2 C1 C10 C9 178.2(2) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C5 C6 C1 C10 179.4(2) . . . . ?
C5 C6 C1 C2 -1.0(3) . . . . ?
N5 Cu1 O1 C8 174.74(19) . . . . ?
N5 C46 C45 C44 1.8(6) . . . . ?
C46 N5 C42 C43 -1.4(5) . . . . ?
C46 C45 C44 C43 -0.3(6) . . . . ?
C45 C44 C43 C42 -1.9(5) . . . . ?
C44 C43 C42 N5 2.8(5) . . . . ?
C42 N5 C46 C45 -1.0(5) . . . . ?

_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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2038340'
loop_
_audit_author_name
_audit_author_address
'Soumen Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-10-26 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         'C38 H31 Cu2 N6 O5, Cl O4'
_chemical_formula_sum            'C38 H31 Cl Cu2 N6 O9'
_chemical_formula_weight         878.22

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/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                   26.29(4)
_cell_length_b                   9.937(15)
_cell_length_c                   17.57(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.90(2)
_cell_angle_gamma                90
_cell_volume                     3895(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1738
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      18.08

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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            12893
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_full        24.711
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3290
_reflns_number_gt                2325
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'

_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)+(0.0889P)²+36.1695P] 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         3290
_refine_ls_number_parameters     283
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.139
_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
Cu Cu 0.57296(4) 0.29727(10) 0.65893(7) 0.0510(4) Uani 1 1 d D . . . .
N1 N 0.4966(3) 0.3688(6) 0.6262(4) 0.0433(15) Uani 1 1 d . . . . .
N2 N 0.4583(3) 0.2746(6) 0.6283(4) 0.0462(16) Uani 1 1 d . . . . .
H2 H 0.422867 0.292917 0.616545 0.069 Uiso 0.5 1 calc R U P . .
N3 N 0.6457(3) 0.1981(7) 0.6859(5) 0.0573(18) Uani 1 1 d . . . . .
O1 O 0.6001(3) 0.4612(5) 0.6374(4) 0.0561(15) Uani 1 1 d . . . . .
O2 O 0.5353(2) 0.1327(5) 0.6683(4) 0.0478(13) Uani 1 1 d . . . . .
C1 C 0.5704(4) 0.5742(9) 0.6135(5) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.5994(5) 0.6891(9) 0.6059(6) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.638451 0.681025 0.619064 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5716(6) 0.8112(9) 0.5799(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.592289 0.885089 0.577214 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5127(6) 0.8262(9) 0.5573(7) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.493789 0.909440 0.538731 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4827(5) 0.7180(9) 0.5625(6) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.442979 0.727951 0.546194 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5106(4) 0.5917(8) 0.5919(5) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.4765(4) 0.4877(8) 0.5989(5) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.437379 0.506712 0.582899 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6652(5) 0.0956(12) 0.7420(8) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.642814 0.069239 0.766309 0.114 Uiso 1 1 calc R U . . .
C9 C 0.7158(6) 0.0268(14) 0.7661(11) 0.113(5) Uani 1 1 d . . . . .
H9 H 0.729214 -0.040685 0.809171 0.136 Uiso 1 1 calc R U . . .
C10 C 0.7464(5) 0.0577(14) 0.7266(9) 0.096(4) Uani 1 1 d . . . . .
H10 H 0.779890 0.007592 0.739537 0.115 Uiso 1 1 calc R U . . .
C11 C 0.7284(5) 0.1609(15) 0.6686(10) 0.102(4) Uani 1 1 d . . . . .
H11 H 0.749767 0.184275 0.641922 0.122 Uiso 1 1 calc R U . . .
C12 C 0.6776(5) 0.2316(10) 0.6492(8) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.665280 0.304141 0.609889 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4826(4) 0.1541(8) 0.6504(5) 0.0444(18) Uani 1 1 d . . . . .
C14 C 0.4438(4) 0.0425(7) 0.6482(5) 0.0444(18) Uani 1 1 d . . . . .
C15 C 0.3839(4) 0.0379(10) 0.5807(6) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.367939 0.107295 0.538912 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3475(5) -0.0663(11) 0.5738(8) 0.073(3) Uani 1 1 d . . . . .
H16 H 0.307294 -0.068478 0.528196 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3726(5) -0.1685(10) 0.6370(8) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.348521 -0.240115 0.633209 0.092 Uiso 1 1 calc R U . . .
C18 C 0.4319(5) -0.1671(9) 0.7052(7) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.447286 -0.237566 0.746248 0.074 Uiso 1 1 calc R U . . .
C19 C 0.4687(3) -0.0620(7) 0.7132(5) 0.0434(18) Uani 1 1 d . . . . .
O1W O 0.6211(8) 0.3423(17) 0.8231(12) 0.079(5) Uani 0.5 1 d G U P A 2
H2B H 0.657923 0.361572 0.857782 0.119 Uiso 0.5 1 d DG U P A 2
H2C H 0.611664 0.301146 0.856317 0.119 Uiso 0.5 1 d DG U P A 2
Cl1_1 Cl 0.6844(3) 0.4077(6) 0.9215(5) 0.0961(19) Uani 0.5 1 d D U P B 1
O3_1 O 0.7351(8) 0.351(2) 0.9229(17) 0.177(7) Uani 0.5 1 d D U P B 1
O4_1 O 0.6300(9) 0.394(3) 0.8366(13) 0.178(9) Uani 0.5 1 d D U P B 1
O5_1 O 0.6809(11) 0.357(2) 0.9946(13) 0.185(8) Uani 0.5 1 d D U P B 1
O6_1 O 0.6984(10) 0.5495(15) 0.9418(18) 0.200(8) Uani 0.5 1 d D U P B 1


_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
Cu O1 1.894(6) . ?
Cu N1 1.909(7) . ?
Cu O2 1.963(6) . ?
Cu N3 1.974(7) . ?
Cu O1W 2.502(18) . ?
N1 C7 1.279(10) . ?
N1 N2 1.390(9) . ?
N2 C13 1.316(10) . ?
N2 H2 0.8600 . ?
N3 C8 1.317(12) . ?
N3 C12 1.342(12) . ?
O1 C1 1.304(10) . ?
O2 C13 1.266(9) . ?
C1 C2 1.418(12) . ?
C1 C6 1.420(12) . ?
C2 C3 1.364(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.346(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.494(11) . ?
C14 C15 1.383(12) . ?
C14 C19 1.420(10) . ?
C15 C16 1.372(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(11) . ?
C18 H18 0.9300 . ?
C19 C19 1.459(16) 2_656 ?
O1W H2B 0.8501 . ?
O1W H2C 0.8499 . ?
Cl1_1 O4_1 1.426(13) . ?
Cl1_1 O5_1 1.429(13) . ?
Cl1_1 O3_1 1.431(13) . ?
Cl1_1 O6_1 1.452(13) . ?

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 Cu N1 93.8(3) . . ?
O1 Cu O2 173.0(2) . . ?
N1 Cu O2 80.8(3) . . ?
O1 Cu N3 93.3(3) . . ?
N1 Cu N3 171.7(3) . . ?
O2 Cu N3 91.8(3) . . ?
O1 Cu O1W 93.5(4) . . ?
N1 Cu O1W 95.2(5) . . ?
O2 Cu O1W 91.3(4) . . ?
N3 Cu O1W 88.7(5) . . ?
C7 N1 N2 118.0(7) . . ?
C7 N1 Cu 128.2(6) . . ?
N2 N1 Cu 113.7(5) . . ?
C13 N2 N1 112.0(6) . . ?
C13 N2 H2 124.0 . . ?
N1 N2 H2 124.0 . . ?
C8 N3 C12 117.1(9) . . ?
C8 N3 Cu 120.7(7) . . ?
C12 N3 Cu 122.2(7) . . ?
C1 O1 Cu 125.5(5) . . ?
C13 O2 Cu 111.9(5) . . ?
O1 C1 C2 117.6(8) . . ?
O1 C1 C6 125.6(8) . . ?
C2 C1 C6 116.8(8) . . ?
C3 C2 C1 121.9(10) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 120.7(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.5(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 116.9(8) . . ?
C5 C6 C1 119.7(8) . . ?
C7 C6 C1 123.3(8) . . ?
N1 C7 C6 123.4(8) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N3 C8 C9 123.8(11) . . ?
N3 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 118.7(13) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.0(11) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 118.7(11) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 121.5(11) . . ?
N3 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O2 C13 N2 121.6(7) . . ?
O2 C13 C14 121.7(7) . . ?
N2 C13 C14 116.7(7) . . ?
C15 C14 C19 119.9(8) . . ?
C15 C14 C13 119.9(8) . . ?
C19 C14 C13 120.1(7) . . ?
C16 C15 C14 121.7(10) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.9(10) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 122.0(9) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.5(9) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 118.0(8) . . ?
C18 C19 C19 119.4(7) . 2_656 ?
C14 C19 C19 122.6(6) . 2_656 ?
Cu O1W H2B 123.9 . . ?
Cu O1W H2C 123.5 . . ?
H2B O1W H2C 104.5 . . ?
O4_1 Cl1_1 O5_1 113.5(14) . . ?
O4_1 Cl1_1 O3_1 113.0(15) . . ?
O5_1 Cl1_1 O3_1 110.4(13) . . ?
O4_1 Cl1_1 O6_1 109.5(14) . . ?
O5_1 Cl1_1 O6_1 104.5(13) . . ?
O3_1 Cl1_1 O6_1 105.2(12) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1990271'
loop_
_audit_author_name
_audit_author_address
'Soumen Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-26 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         'C28 H22 N4 O4'
_chemical_formula_sum            'C28 H22 N4 O4'
_chemical_formula_weight         478.49

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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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        'C 2/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                   16.791(4)
_cell_length_b                   14.910(4)
_cell_length_c                   20.068(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.35(5)
_cell_angle_gamma                90
_cell_volume                     5020(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2844
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.59

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus 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            12475
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         27.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4950
_reflns_number_gt                2839
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'

_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)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4950
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_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
O1 O 0.81206(9) -0.10275(11) 0.43571(8) 0.0724(5) Uani 1 1 d . . . . .
H1O H 0.8157(16) -0.0691(19) 0.3983(14) 0.109 Uiso 1 1 d . U . . .
O2 O 0.89757(9) 0.00629(9) 0.27984(8) 0.0733(5) Uani 1 1 d . . . . .
O3 O 0.66897(8) 0.17878(8) 0.22704(7) 0.0618(4) Uani 1 1 d . . . . .
O4 O 0.45178(10) 0.17832(9) 0.11270(9) 0.0769(5) Uani 1 1 d . . . . .
H4O H 0.4961(17) 0.1925(19) 0.1439(15) 0.115 Uiso 1 1 d . U . . .
N1 N 0.62162(9) 0.31858(11) 0.21004(9) 0.0511(4) Uani 1 1 d . . . . .
H1N H 0.6254(12) 0.3779(16) 0.2143(11) 0.077 Uiso 1 1 d . U . . .
N2 N 0.56057(9) 0.28978(10) 0.16774(8) 0.0479(4) Uani 1 1 d . . . . .
N3 N 0.78128(10) 0.07506(10) 0.29657(8) 0.0543(5) Uani 1 1 d . . . . .
H3N H 0.7396(13) 0.1113(16) 0.2775(11) 0.081 Uiso 1 1 d . U . . .
N4 N 0.76728(10) 0.01814(10) 0.34845(8) 0.0520(4) Uani 1 1 d . . . . .
C1 C 0.74149(12) -0.08817(13) 0.46308(10) 0.0520(5) Uani 1 1 d . . . . .
C2 C 0.72490(13) -0.13440(14) 0.52006(11) 0.0642(6) Uani 1 1 d . . . . .
H2 H 0.762544 -0.173758 0.538727 0.077 Uiso 1 1 calc R U . . .
C3 C 0.65404(15) -0.12328(15) 0.54952(12) 0.0745(7) Uani 1 1 d . . . . .
H3 H 0.643774 -0.154064 0.588546 0.089 Uiso 1 1 calc R U . . .
C4 C 0.59802(15) -0.06680(16) 0.52163(13) 0.0814(8) Uani 1 1 d . . . . .
H4 H 0.548975 -0.060260 0.540998 0.098 Uiso 1 1 calc R U . . .
C5 C 0.61405(14) -0.01988(14) 0.46525(13) 0.0728(7) Uani 1 1 d . . . . .
H5 H 0.575685 0.018897 0.446950 0.087 Uiso 1 1 calc R U . . .
C6 C 0.68585(11) -0.02871(12) 0.43485(10) 0.0488(5) Uani 1 1 d . . . . .
C7 C 0.70155(12) 0.02517(12) 0.37702(10) 0.0529(5) Uani 1 1 d . . . . .
H7 H 0.663172 0.065320 0.360600 0.064 Uiso 1 1 calc R U . . .
C8 C 0.85032(12) 0.06647(13) 0.26611(11) 0.0534(5) Uani 1 1 d . . . . .
C9 C 0.86604(11) 0.13266(12) 0.21334(10) 0.0526(5) Uani 1 1 d . . . . .
C10 C 0.90586(14) 0.10060(15) 0.15920(13) 0.0746(7) Uani 1 1 d . . . . .
H10 H 0.920568 0.040487 0.158358 0.090 Uiso 1 1 calc R U . . .
C11 C 0.92418(15) 0.15429(17) 0.10715(13) 0.0789(7) Uani 1 1 d . . . . .
H11 H 0.950578 0.130743 0.071247 0.095 Uiso 1 1 calc R U . . .
C12 C 0.90366(14) 0.24265(16) 0.10789(12) 0.0715(6) Uani 1 1 d . . . . .
H12 H 0.915478 0.279775 0.072387 0.086 Uiso 1 1 calc R U . . .
C13 C 0.86552(13) 0.27620(14) 0.16137(11) 0.0597(6) Uani 1 1 d . . . . .
H13 H 0.851919 0.336663 0.161496 0.072 Uiso 1 1 calc R U . . .
C14 C 0.84635(10) 0.22391(12) 0.21522(10) 0.0462(5) Uani 1 1 d . . . . .
C15 C 0.81695(12) 0.27376(12) 0.27408(10) 0.0477(5) Uani 1 1 d . . . . .
C16 C 0.87409(13) 0.30906(14) 0.31801(11) 0.0638(6) Uani 1 1 d . . . . .
H16 H 0.926997 0.291826 0.314622 0.077 Uiso 1 1 calc R U . . .
C17 C 0.85455(16) 0.36893(17) 0.36651(12) 0.0780(7) Uani 1 1 d . . . . .
H17 H 0.894032 0.391639 0.395677 0.094 Uiso 1 1 calc R U . . .
C18 C 0.77775(16) 0.39516(16) 0.37208(12) 0.0742(7) Uani 1 1 d . . . . .
H18 H 0.764715 0.436582 0.404523 0.089 Uiso 1 1 calc R U . . .
C19 C 0.71945(13) 0.36054(13) 0.32986(11) 0.0598(6) Uani 1 1 d . . . . .
H19 H 0.666803 0.378258 0.334179 0.072 Uiso 1 1 calc R U . . .
C20 C 0.73786(11) 0.29947(12) 0.28081(9) 0.0466(5) Uani 1 1 d . . . . .
C21 C 0.67360(11) 0.26020(12) 0.23728(10) 0.0470(5) Uani 1 1 d . . . . .
C22 C 0.52749(11) 0.35128(12) 0.13209(10) 0.0493(5) Uani 1 1 d . . . . .
H22 H 0.544470 0.410174 0.138267 0.059 Uiso 1 1 calc R U . . .
C23 C 0.46517(10) 0.33325(12) 0.08286(10) 0.0476(5) Uani 1 1 d . . . . .
C24 C 0.43860(12) 0.40205(15) 0.04124(11) 0.0614(6) Uani 1 1 d . . . . .
H24 H 0.460709 0.458903 0.046687 0.074 Uiso 1 1 calc R U . . .
C25 C 0.38090(15) 0.38860(18) -0.00748(13) 0.0789(7) Uani 1 1 d . . . . .
H25 H 0.363562 0.435755 -0.034724 0.095 Uiso 1 1 calc R U . . .
C26 C 0.34894(15) 0.3051(2) -0.01574(14) 0.0875(8) Uani 1 1 d . . . . .
H26 H 0.310399 0.295110 -0.049532 0.105 Uiso 1 1 calc R U . . .
C27 C 0.37277(15) 0.23611(17) 0.02493(13) 0.0784(7) Uani 1 1 d . . . . .
H27 H 0.349415 0.179904 0.019352 0.094 Uiso 1 1 calc R U . . .
C28 C 0.43077(12) 0.24888(13) 0.07388(11) 0.0568(5) Uani 1 1 d . . . . .


_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
O1 C1 1.344(2) . ?
O1 H1O 0.91(3) . ?
O2 C8 1.222(2) . ?
O3 C21 1.233(2) . ?
O4 C28 1.347(2) . ?
O4 H4O 0.98(3) . ?
N1 C21 1.334(2) . ?
N1 N2 1.373(2) . ?
N1 H1N 0.89(2) . ?
N2 C22 1.276(2) . ?
N3 C8 1.339(3) . ?
N3 N4 1.371(2) . ?
N3 H3N 0.95(2) . ?
N4 C7 1.269(2) . ?
C1 C2 1.373(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.360(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.444(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.479(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.401(3) . ?
C10 C11 1.361(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.496(3) . ?
C15 C16 1.380(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.481(3) . ?
C22 C23 1.435(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 C28 1.393(3) . ?
C24 C25 1.363(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(3) . ?
C27 H27 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
C1 O1 H1O 109.8(17) . . ?
C28 O4 H4O 112.1(17) . . ?
C21 N1 N2 120.58(16) . . ?
C21 N1 H1N 124.4(14) . . ?
N2 N1 H1N 114.8(14) . . ?
C22 N2 N1 114.75(15) . . ?
C8 N3 N4 117.78(17) . . ?
C8 N3 H3N 120.5(13) . . ?
N4 N3 H3N 120.7(13) . . ?
C7 N4 N3 118.13(16) . . ?
O1 C1 C2 118.13(19) . . ?
O1 C1 C6 121.67(18) . . ?
C2 C1 C6 120.20(19) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.71(19) . . ?
C5 C6 C7 119.59(18) . . ?
C1 C6 C7 122.67(18) . . ?
N4 C7 C6 120.53(18) . . ?
N4 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O2 C8 N3 122.27(19) . . ?
O2 C8 C9 121.21(18) . . ?
N3 C8 C9 116.50(17) . . ?
C10 C9 C14 118.60(18) . . ?
C10 C9 C8 115.95(18) . . ?
C14 C9 C8 125.41(18) . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 119.3(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 122.6(2) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C9 117.66(18) . . ?
C13 C14 C15 115.61(17) . . ?
C9 C14 C15 126.12(17) . . ?
C16 C15 C20 118.25(19) . . ?
C16 C15 C14 116.77(18) . . ?
C20 C15 C14 124.01(17) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.39(18) . . ?
C19 C20 C21 120.05(17) . . ?
C15 C20 C21 120.54(17) . . ?
O3 C21 N1 122.58(18) . . ?
O3 C21 C20 121.80(17) . . ?
N1 C21 C20 115.62(16) . . ?
N2 C22 C23 122.67(17) . . ?
N2 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C28 117.98(19) . . ?
C24 C23 C22 118.97(17) . . ?
C28 C23 C22 123.03(18) . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
O4 C28 C27 117.9(2) . . ?
O4 C28 C23 122.21(18) . . ?
C27 C28 C23 119.9(2) . . ?

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
C21 N1 N2 C22 -163.11(17) . . . . ?
C8 N3 N4 C7 -179.14(19) . . . . ?
O1 C1 C2 C3 -179.1(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
O1 C1 C6 C5 178.16(19) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
O1 C1 C6 C7 -3.8(3) . . . . ?
C2 C1 C6 C7 176.71(19) . . . . ?
N3 N4 C7 C6 -175.68(16) . . . . ?
C5 C6 C7 N4 179.9(2) . . . . ?
C1 C6 C7 N4 1.9(3) . . . . ?
N4 N3 C8 O2 5.4(3) . . . . ?
N4 N3 C8 C9 -176.06(16) . . . . ?
O2 C8 C9 C10 34.5(3) . . . . ?
N3 C8 C9 C10 -144.1(2) . . . . ?
O2 C8 C9 C14 -143.3(2) . . . . ?
N3 C8 C9 C14 38.1(3) . . . . ?
C14 C9 C10 C11 -2.0(4) . . . . ?
C8 C9 C10 C11 -180.0(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C9 -1.2(3) . . . . ?
C12 C13 C14 C15 170.4(2) . . . . ?
C10 C9 C14 C13 2.3(3) . . . . ?
C8 C9 C14 C13 180.00(19) . . . . ?
C10 C9 C14 C15 -168.37(19) . . . . ?
C8 C9 C14 C15 9.4(3) . . . . ?
C13 C14 C15 C16 -83.7(2) . . . . ?
C9 C14 C15 C16 87.1(2) . . . . ?
C13 C14 C15 C20 84.8(2) . . . . ?
C9 C14 C15 C20 -104.4(2) . . . . ?
C20 C15 C16 C17 -1.0(3) . . . . ?
C14 C15 C16 C17 168.2(2) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C15 -0.6(3) . . . . ?
C18 C19 C20 C21 177.7(2) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
C14 C15 C20 C19 -166.90(17) . . . . ?
C16 C15 C20 C21 -176.88(18) . . . . ?
C14 C15 C20 C21 14.8(3) . . . . ?
N2 N1 C21 O3 -1.2(3) . . . . ?
N2 N1 C21 C20 178.65(16) . . . . ?
C19 C20 C21 O3 -131.5(2) . . . . ?
C15 C20 C21 O3 46.8(3) . . . . ?
C19 C20 C21 N1 48.7(2) . . . . ?
C15 C20 C21 N1 -133.03(19) . . . . ?
N1 N2 C22 C23 177.06(16) . . . . ?
N2 C22 C23 C24 -172.90(18) . . . . ?
N2 C22 C23 C28 5.8(3) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 178.46(19) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 O4 179.8(2) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C24 C23 C28 O4 -178.82(19) . . . . ?
C22 C23 C28 O4 2.4(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C22 C23 C28 C27 -178.55(19) . . . . ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.040

