# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_mr270914_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1yssxf
_database_code_depnum_ccdc_archive 'CCDC 1811296'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2018.12.032 2019
loop_
_audit_author_name
_audit_author_address
'Raju Mondal' 'Indian Association for the Cultivation of Science'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H34 Cu2 N10 O10'
_chemical_formula_weight         1085.97

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.662(3)
_cell_length_b                   11.728(4)
_cell_length_c                   13.861(5)
_cell_angle_alpha                66.772(5)
_cell_angle_beta                 88.819(5)
_cell_angle_gamma                83.752(5)
_cell_volume                     1137.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    667
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.51

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.0777 before correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            8912
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1531
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4391
_reflns_number_gt                2352
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The hydrogen atoms for the disordered DMF molecules could not be located in 
 the data and therefore have not been included in the refinement.This has led 
 to a difference in calculated and reported formula and consequent alerts in 
 the cif check. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.945
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.95944(10) 0.62226(7) 0.35618(6) 0.0294(3) Uani 1 1 d . . .
N3 N 1.0347(6) 0.7788(5) 0.2488(4) 0.0278(12) Uani 1 1 d . . .
N1 N 1.2253(7) 0.5641(4) 0.4621(4) 0.0284(12) Uani 1 1 d . . .
N4 N 0.8713(6) 0.7401(4) 0.4263(4) 0.0276(12) Uani 1 1 d . . .
C22 C 0.9959(8) 0.8789(5) 0.2737(5) 0.0258(14) Uani 1 1 d . . .
C7 C 1.4382(9) 0.8486(6) 0.3301(5) 0.0341(17) Uani 1 1 d . . .
C9 C 1.3028(8) 0.6791(6) 0.5492(5) 0.0304(15) Uani 1 1 d . . .
C21 C 1.1165(9) 0.7946(7) 0.1593(5) 0.0344(17) Uani 1 1 d . . .
C8 C 1.3159(8) 0.6599(6) 0.4565(5) 0.0294(15) Uani 1 1 d . . .
C16 C 0.9084(10) 1.0785(6) 0.3334(6) 0.0419(19) Uani 1 1 d . . .
C23 C 0.9093(8) 0.8593(6) 0.3690(5) 0.0300(15) Uani 1 1 d . . .
O2 O 1.4722(8) 1.1008(5) 0.2580(4) 0.0628(16) Uani 1 1 d D . .
C15 C 0.8632(9) 0.9577(6) 0.4003(5) 0.0361(17) Uani 1 1 d . . .
C18 C 1.0401(8) 0.9974(6) 0.2099(5) 0.0327(16) Uani 1 1 d . . .
O1 O 1.6137(8) 1.0973(5) 0.1166(4) 0.0687(17) Uani 1 1 d . . .
H1A H 1.5830 1.1727 0.0929 0.103 Uiso 1 1 calc R . .
C2 C 1.5273(8) 0.9098(6) 0.2382(5) 0.0334(16) Uani 1 1 d . . .
C12 C 0.7887(9) 0.7178(7) 0.5145(6) 0.0328(16) Uani 1 1 d . . .
C6 C 1.4152(8) 0.7236(6) 0.3618(5) 0.0312(16) Uani 1 1 d . . .
C5 C 1.4846(9) 0.6588(7) 0.3003(6) 0.0417(18) Uani 1 1 d . . .
C20 C 1.1641(9) 0.9094(7) 0.0916(5) 0.0372(17) Uani 1 1 d . . .
N2 N 1.1535(6) 0.5220(4) 0.5588(4) 0.0277(12) Uani 1 1 d . . .
O4 O 1.0273(6) 0.4622(4) 0.7426(3) 0.0333(11) Uani 1 1 d . . .
O3 O 1.1503(7) 0.6095(5) 0.7746(4) 0.0555(15) Uani 1 1 d . . .
C11 C 1.1218(9) 0.5537(6) 0.7173(5) 0.0351(16) Uani 1 1 d . . .
C10 C 1.1972(8) 0.5899(5) 0.6115(5) 0.0285(15) Uani 1 1 d . . .
C19 C 1.1265(9) 1.0112(7) 0.1160(6) 0.0406(18) Uani 1 1 d . . .
C3 C 1.5957(9) 0.8464(7) 0.1800(6) 0.0422(19) Uani 1 1 d . . .
C17 C 0.9924(10) 1.0967(7) 0.2441(7) 0.048(2) Uani 1 1 d . . .
C13 C 0.7373(10) 0.8102(7) 0.5513(6) 0.0409(18) Uani 1 1 d . . .
C14 C 0.7748(10) 0.9286(7) 0.4948(6) 0.043(2) Uani 1 1 d . . .
C1 C 1.5393(10) 1.0442(7) 0.2050(6) 0.049(2) Uani 1 1 d . . .
C4 C 1.5748(9) 0.7194(7) 0.2109(6) 0.0422(18) Uani 1 1 d . . .
H19 H 1.162(7) 1.093(5) 0.061(4) 0.022(15) Uiso 1 1 d . . .
H9 H 1.370(6) 0.743(4) 0.568(4) 0.011(13) Uiso 1 1 d . . .
H16 H 0.865(7) 1.140(5) 0.350(4) 0.013 Uiso 1 1 d . . .
H13 H 0.692(7) 0.783(5) 0.614(4) 0.016(16) Uiso 1 1 d . . .
H3 H 1.659(9) 0.888(6) 0.115(5) 0.05(2) Uiso 1 1 d . . .
H4 H 1.625(7) 0.682(5) 0.152(4) 0.030(16) Uiso 1 1 d . . .
H20 H 1.231(8) 0.913(5) 0.031(5) 0.030(17) Uiso 1 1 d . . .
H7 H 1.405(8) 0.890(5) 0.373(5) 0.030(18) Uiso 1 1 d . . .
H12 H 0.771(7) 0.643(5) 0.551(4) 0.016(16) Uiso 1 1 d . . .
H21 H 1.143(8) 0.731(6) 0.146(5) 0.024(18) Uiso 1 1 d . . .
H14 H 0.753(9) 0.985(7) 0.514(6) 0.05(2) Uiso 1 1 d . . .
H17 H 1.026(9) 1.163(6) 0.204(5) 0.04(2) Uiso 1 1 d . . .
O1S O 1.5072(13) 1.3256(8) 0.2289(7) 0.047(3) Uiso 0.50 1 d PD . .
N1S N 1.176(5) 1.408(4) 0.076(3) 0.260(19) Uiso 0.50 1 d P . .
C1S C 1.121(2) 1.3217(15) -0.0206(12) 0.052(4) Uiso 0.50 1 d P . .
C2S C 1.301(4) 1.626(3) -0.022(3) 0.130(11) Uiso 0.50 1 d P . .
C3S C 1.363(4) 1.449(2) 0.176(2) 0.110(8) Uiso 0.50 1 d P . .
O1S' O 1.4025(19) 1.6780(13) 0.0097(11) 0.091(4) Uiso 0.50 1 d P . .
N1S' N 1.280(3) 1.486(2) 0.0682(17) 0.105(6) Uiso 0.50 1 d P . .
C1S' C 1.187(5) 1.387(3) -0.003(3) 0.166(13) Uiso 0.50 1 d P . .
C2S' C 1.221(4) 1.684(3) -0.050(2) 0.129(11) Uiso 0.50 1 d P . .
C3S' C 1.232(3) 1.4862(18) 0.1295(17) 0.071(5) Uiso 0.50 1 d 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 N2 1.925(5) 2_766 ?
Cu1 O4 1.977(4) 2_766 ?
Cu1 N3 1.989(5) . ?
Cu1 N4 2.035(5) . ?
Cu1 N1 2.409(5) . ?
N3 C21 1.333(8) . ?
N3 C22 1.351(7) . ?
N1 N2 1.359(6) . ?
N1 C8 1.360(8) . ?
N4 C12 1.310(8) . ?
N4 C23 1.369(7) . ?
C22 C18 1.395(8) . ?
C22 C23 1.412(8) . ?
C7 C6 1.385(9) . ?
C7 C2 1.398(9) . ?
C7 H7 0.93(6) . ?
C9 C8 1.389(9) . ?
C9 C10 1.392(8) . ?
C9 H9 1.07(5) . ?
C21 C20 1.386(9) . ?
C21 H21 0.84(6) . ?
C8 C6 1.473(8) . ?
C16 C17 1.334(11) . ?
C16 C15 1.430(9) . ?
C16 H16 0.87(5) . ?
C23 C15 1.395(9) . ?
O2 C1 1.241(9) . ?
C15 C14 1.397(10) . ?
C18 C19 1.408(9) . ?
C18 C17 1.432(10) . ?
O1 C1 1.288(8) . ?
O1 H1A 0.8200 . ?
C2 C3 1.361(9) . ?
C2 C1 1.470(10) . ?
C12 C13 1.387(10) . ?
C12 H12 0.84(5) . ?
C6 C5 1.412(9) . ?
C5 C4 1.377(9) . ?
C20 C19 1.365(10) . ?
C20 H20 0.96(6) . ?
N2 C10 1.344(7) . ?
N2 Cu1 1.925(5) 2_766 ?
O4 C11 1.290(7) . ?
O4 Cu1 1.977(4) 2_766 ?
O3 C11 1.247(7) . ?
C11 C10 1.480(9) . ?
C19 H19 1.02(5) . ?
C3 C4 1.405(10) . ?
C3 H3 0.98(7) . ?
C17 H17 0.83(6) . ?
C13 C14 1.358(10) . ?
C13 H13 0.87(5) . ?
C14 H14 0.81(7) . ?
C4 H4 1.11(6) . ?
O1S C3S 1.64(3) . ?
N1S C1S' 1.21(5) . ?
N1S N1S' 1.25(4) . ?
N1S C3S' 1.49(4) . ?
C1S C1S' 1.07(4) . ?
C2S C2S' 0.84(4) . ?
C2S O1S' 1.22(3) . ?
C2S N1S' 1.64(3) . ?
C3S C3S' 1.15(3) . ?
C3S N1S' 1.51(3) . ?
O1S' C2S' 1.61(3) . ?
N1S' C3S' 0.92(2) . ?

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
N2 Cu1 O4 82.0(2) 2_766 2_766 ?
N2 Cu1 N3 168.4(2) 2_766 . ?
O4 Cu1 N3 92.81(19) 2_766 . ?
N2 Cu1 N4 99.6(2) 2_766 . ?
O4 Cu1 N4 160.23(19) 2_766 . ?
N3 Cu1 N4 81.8(2) . . ?
N2 Cu1 N1 95.72(18) 2_766 . ?
O4 Cu1 N1 109.81(18) 2_766 . ?
N3 Cu1 N1 95.76(18) . . ?
N4 Cu1 N1 89.71(19) . . ?
C21 N3 C22 118.4(6) . . ?
C21 N3 Cu1 128.3(5) . . ?
C22 N3 Cu1 113.2(4) . . ?
N2 N1 C8 106.2(5) . . ?
N2 N1 Cu1 98.9(3) . . ?
C8 N1 Cu1 115.7(4) . . ?
C12 N4 C23 118.4(6) . . ?
C12 N4 Cu1 130.0(4) . . ?
C23 N4 Cu1 111.6(4) . . ?
N3 C22 C18 122.5(6) . . ?
N3 C22 C23 117.2(5) . . ?
C18 C22 C23 120.3(6) . . ?
C6 C7 C2 120.6(7) . . ?
C6 C7 H7 120(4) . . ?
C2 C7 H7 119(4) . . ?
C8 C9 C10 104.1(6) . . ?
C8 C9 H9 126(3) . . ?
C10 C9 H9 130(3) . . ?
N3 C21 C20 122.5(7) . . ?
N3 C21 H21 118(4) . . ?
C20 C21 H21 120(4) . . ?
N1 C8 C9 110.8(5) . . ?
N1 C8 C6 119.7(6) . . ?
C9 C8 C6 129.4(6) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 123(4) . . ?
C15 C16 H16 115(4) . . ?
N4 C23 C15 122.8(6) . . ?
N4 C23 C22 116.2(6) . . ?
C15 C23 C22 121.0(6) . . ?
C23 C15 C14 116.3(6) . . ?
C23 C15 C16 117.7(6) . . ?
C14 C15 C16 125.9(7) . . ?
C22 C18 C19 117.7(6) . . ?
C22 C18 C17 117.7(6) . . ?
C19 C18 C17 124.6(7) . . ?
C1 O1 H1A 109.5 . . ?
C3 C2 C7 120.2(7) . . ?
C3 C2 C1 121.4(6) . . ?
C7 C2 C1 118.3(7) . . ?
N4 C12 C13 122.6(7) . . ?
N4 C12 H12 117(4) . . ?
C13 C12 H12 120(4) . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 C8 120.7(6) . . ?
C5 C6 C8 120.4(6) . . ?
C4 C5 C6 120.1(7) . . ?
C19 C20 C21 119.6(7) . . ?
C19 C20 H20 122(4) . . ?
C21 C20 H20 118(4) . . ?
C10 N2 N1 109.7(5) . . ?
C10 N2 Cu1 113.6(4) . 2_766 ?
N1 N2 Cu1 135.8(4) . 2_766 ?
C11 O4 Cu1 114.1(4) . 2_766 ?
O3 C11 O4 124.7(6) . . ?
O3 C11 C10 121.1(6) . . ?
O4 C11 C10 114.2(6) . . ?
N2 C10 C9 109.3(6) . . ?
N2 C10 C11 114.2(5) . . ?
C9 C10 C11 136.6(6) . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 115(3) . . ?
C18 C19 H19 126(3) . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3 121(4) . . ?
C4 C3 H3 118(4) . . ?
C16 C17 C18 122.0(7) . . ?
C16 C17 H17 125(5) . . ?
C18 C17 H17 113(5) . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 126(4) . . ?
C12 C13 H13 114(4) . . ?
C13 C14 C15 120.6(7) . . ?
C13 C14 H14 124(6) . . ?
C15 C14 H14 116(5) . . ?
O2 C1 O1 123.9(7) . . ?
O2 C1 C2 120.3(7) . . ?
O1 C1 C2 115.7(7) . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 127(3) . . ?
C3 C4 H4 113(3) . . ?
C1S' N1S N1S' 108(4) . . ?
C1S' N1S C3S' 145(5) . . ?
N1S' N1S C3S' 38.1(17) . . ?
C2S' C2S O1S' 101(4) . . ?
C2S' C2S N1S' 127(4) . . ?
O1S' C2S N1S' 110(3) . . ?
C3S' C3S N1S' 37.5(14) . . ?
C3S' C3S O1S 144(2) . . ?
N1S' C3S O1S 122.8(18) . . ?
C2S O1S' C2S' 30.8(18) . . ?
C3S' N1S' N1S 85(3) . . ?
C3S' N1S' C3S 49.5(18) . . ?
N1S N1S' C3S 107(3) . . ?
C3S' N1S' C2S 114(3) . . ?
N1S N1S' C2S 133(3) . . ?
C3S N1S' C2S 119(2) . . ?
C1S C1S' N1S 128(5) . . ?
C2S C2S' O1S' 48(3) . . ?
N1S' C3S' C3S 93(3) . . ?
N1S' C3S' N1S 57(2) . . ?
C3S C3S' N1S 114(3) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_MO_RM301118_0M_A_A
_database_code_depnum_ccdc_archive 'CCDC 1937573'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 Cu2 N8 O16'
_chemical_formula_weight         1101.88

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.6549(6)
_cell_length_b                   11.8774(10)
_cell_length_c                   14.2863(12)
_cell_angle_alpha                66.863(2)
_cell_angle_beta                 85.137(2)
_cell_angle_gamma                82.646(2)
_cell_volume                     1183.77(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      22.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.715455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.1435 before correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            8131
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         21.896
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.667
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.667
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.667
_reflns_number_total             2848
_reflns_number_gt                2384
_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 APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+3.6813P] 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         2848
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Cu1 Cu 0.04280(9) 0.51229(6) 0.35940(5) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.0341(5) 0.6891(4) 0.2651(3) 0.0379(10) Uani 1 1 d . . . . .
O2 O 0.1658(6) 0.8573(4) 0.2362(3) 0.0481(11) Uani 1 1 d . . . . .
N1 N 0.2215(6) 0.5234(4) 0.5381(3) 0.0310(11) Uani 1 1 d . . . . .
N2 N 0.1547(6) 0.5728(4) 0.4449(3) 0.0311(11) Uani 1 1 d . . . . .
N3 N 0.1295(6) 0.3312(4) 0.4271(4) 0.0342(12) Uani 1 1 d . . . . .
N4 N -0.0259(6) 0.4563(4) 0.2543(3) 0.0329(12) Uani 1 1 d . . . . .
O5W O 0.5047(7) 1.0659(5) 0.7589(4) 0.0693(15) Uani 1 1 d . . . . .
O4 O 0.4768(7) 0.8491(5) 0.7481(4) 0.0697(15) Uani 1 1 d . . . . .
O3 O 0.6109(7) 0.7086(6) 0.8849(4) 0.0828(18) Uani 1 1 d . . . . .
C00B C 0.2021(7) 0.6870(5) 0.3943(4) 0.0320(14) Uani 1 1 d . . . . .
C00C C 0.3159(7) 0.6097(5) 0.5445(4) 0.0315(14) Uani 1 1 d . . . . .
C00D C 0.0141(7) 0.3331(6) 0.2783(5) 0.0353(15) Uani 1 1 d . . . . .
C00E C 0.4101(7) 0.5802(6) 0.6386(4) 0.0354(14) Uani 1 1 d . . . . .
C00F C 0.1331(7) 0.7509(6) 0.2905(4) 0.0358(14) Uani 1 1 d . . . . .
C00G C 0.3068(7) 0.7131(6) 0.4554(5) 0.0381(15) Uani 1 1 d . . . . .
H00A H 0.3598 0.7848 0.4400 0.046 Uiso 1 1 calc R U . . .
C00H C 0.0970(7) 0.2657(5) 0.3723(5) 0.0353(15) Uani 1 1 d . . . . .
C00I C -0.1046(8) 0.5233(6) 0.1679(5) 0.0413(16) Uani 1 1 d . . . . .
H00B H -0.1343 0.6071 0.1514 0.050 Uiso 1 1 calc R U . . .
C00J C 0.2071(8) 0.2704(6) 0.5145(5) 0.0400(15) Uani 1 1 d . . . . .
H00C H 0.2302 0.3139 0.5530 0.048 Uiso 1 1 calc R U . . .
C00K C 0.5231(8) 0.6426(6) 0.7625(5) 0.0426(16) Uani 1 1 d . . . . .
C00L C -0.0229(8) 0.2742(6) 0.2158(5) 0.0423(16) Uani 1 1 d . . . . .
C00M C 0.4379(7) 0.6717(6) 0.6713(5) 0.0398(15) Uani 1 1 d . . . . .
H00D H 0.3998 0.7533 0.6325 0.048 Uiso 1 1 calc R U . . .
C00N C 0.4717(7) 0.4604(6) 0.6973(5) 0.0438(16) Uani 1 1 d . . . . .
H00E H 0.4547 0.3981 0.6760 0.053 Uiso 1 1 calc R U . . .
C00O C -0.1447(8) 0.4709(7) 0.1001(5) 0.0467(17) Uani 1 1 d . . . . .
H00F H -0.1988 0.5206 0.0396 0.056 Uiso 1 1 calc R U . . .
C00P C -0.1047(9) 0.3477(7) 0.1229(5) 0.0500(18) Uani 1 1 d . . . . .
O3W O 0.7668(9) 0.8504(6) 1.1357(5) 0.104(2) Uani 1 1 d . . . . .
C00R C 0.0270(9) 0.1439(7) 0.2508(6) 0.055(2) Uani 1 1 d . . . . .
H00G H 0.0059 0.1029 0.2099 0.066 Uiso 1 1 calc R U . . .
C00S C 0.1420(8) 0.1392(6) 0.4029(5) 0.0482(17) Uani 1 1 d . . . . .
C00T C 0.5814(8) 0.5219(7) 0.8179(5) 0.0503(18) Uani 1 1 d . . . . .
H00H H 0.6382 0.5019 0.8783 0.060 Uiso 1 1 calc R U . . .
C00U C 0.1020(9) 0.0799(6) 0.3392(6) 0.0545(18) Uani 1 1 d . . . . .
H00I H 0.1288 -0.0048 0.3597 0.065 Uiso 1 1 calc R U . . .
C00V C 0.5574(8) 0.4302(7) 0.7861(5) 0.0526(18) Uani 1 1 d . . . . .
H00J H 0.5984 0.3488 0.8239 0.063 Uiso 1 1 calc R U . . .
C00W C 0.5382(9) 0.7411(8) 0.7990(6) 0.0530(18) Uani 1 1 d . . . . .
C00X C 0.2559(9) 0.1440(6) 0.5515(6) 0.0539(18) Uani 1 1 d . . . . .
H00K H 0.3089 0.1044 0.6140 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.2259(9) 0.0785(6) 0.4959(6) 0.0571(19) Uani 1 1 d . . . . .
H00L H 0.2606 -0.0056 0.5192 0.069 Uiso 1 1 calc R U . . .
O1W O 0.5690(12) 0.8377(7) 0.9917(6) 0.128(3) Uani 1 1 d . . . . .
O2W O 0.2257(12) 0.9162(7) 1.0259(5) 0.135(3) Uani 1 1 d . . . . .
C011 C -0.1397(13) 0.2859(8) 0.0522(7) 0.089(3) Uani 1 1 d . . . . .
H01A H -0.1951 0.3460 -0.0075 0.133 Uiso 1 1 calc R U . . .
H01B H -0.2159 0.2226 0.0867 0.133 Uiso 1 1 calc R U . . .
H01C H -0.0303 0.2502 0.0327 0.133 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.941(4) . ?
Cu1 N4 1.995(5) . ?
Cu1 O1 1.996(4) . ?
Cu1 N3 2.027(5) . ?
Cu1 N1 2.376(4) 2_566 ?
O1 C00F 1.282(7) . ?
O2 C00F 1.241(7) . ?
N1 N2 1.344(6) . ?
N1 C00C 1.362(7) . ?
N1 Cu1 2.376(4) 2_566 ?
N2 C00B 1.343(7) . ?
N3 C00J 1.319(7) . ?
N3 C00H 1.356(7) . ?
N4 C00I 1.323(8) . ?
N4 C00D 1.365(7) . ?
O4 C00W 1.251(8) . ?
O3 C00W 1.286(8) . ?
C00B C00G 1.377(8) . ?
C00B C00F 1.483(8) . ?
C00C C00G 1.377(8) . ?
C00C C00E 1.476(8) . ?
C00D C00L 1.397(8) . ?
C00D C00H 1.421(8) . ?
C00E C00N 1.381(9) . ?
C00E C00M 1.386(8) . ?
C00G H00A 0.9300 . ?
C00H C00S 1.394(9) . ?
C00I C00O 1.412(9) . ?
C00I H00B 0.9300 . ?
C00J C00X 1.393(9) . ?
C00J H00C 0.9300 . ?
C00K C00T 1.373(9) . ?
C00K C00M 1.405(8) . ?
C00K C00W 1.476(10) . ?
C00L C00P 1.416(9) . ?
C00L C00R 1.436(9) . ?
C00M H00D 0.9300 . ?
C00N C00V 1.375(9) . ?
C00N H00E 0.9300 . ?
C00O C00P 1.368(9) . ?
C00O H00F 0.9300 . ?
C00P C011 1.519(10) . ?
C00R C00U 1.326(10) . ?
C00R H00G 0.9300 . ?
C00S C00Y 1.403(10) . ?
C00S C00U 1.424(9) . ?
C00T C00V 1.373(9) . ?
C00T H00H 0.9300 . ?
C00U H00I 0.9300 . ?
C00V H00J 0.9300 . ?
C00X C00Y 1.360(9) . ?
C00X H00K 0.9300 . ?
C00Y H00L 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 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
N2 Cu1 N4 168.15(18) . . ?
N2 Cu1 O1 81.77(17) . . ?
N4 Cu1 O1 94.21(18) . . ?
N2 Cu1 N3 98.67(19) . . ?
N4 Cu1 N3 81.38(19) . . ?
O1 Cu1 N3 160.34(17) . . ?
N2 Cu1 N1 94.67(16) . 2_566 ?
N4 Cu1 N1 97.18(16) . 2_566 ?
O1 Cu1 N1 109.87(16) . 2_566 ?
N3 Cu1 N1 89.72(17) . 2_566 ?
C00F O1 Cu1 113.5(4) . . ?
N2 N1 C00C 106.0(4) . . ?
N2 N1 Cu1 100.2(3) . 2_566 ?
C00C N1 Cu1 116.0(3) . 2_566 ?
N1 N2 C00B 110.3(4) . . ?
N1 N2 Cu1 135.8(4) . . ?
C00B N2 Cu1 113.0(4) . . ?
C00J N3 C00H 117.4(5) . . ?
C00J N3 Cu1 130.0(4) . . ?
C00H N3 Cu1 112.6(4) . . ?
C00I N4 C00D 118.4(5) . . ?
C00I N4 Cu1 128.0(4) . . ?
C00D N4 Cu1 113.6(4) . . ?
N2 C00B C00G 108.6(5) . . ?
N2 C00B C00F 114.8(5) . . ?
C00G C00B C00F 136.7(5) . . ?
N1 C00C C00G 110.3(5) . . ?
N1 C00C C00E 118.6(5) . . ?
C00G C00C C00E 131.1(5) . . ?
N4 C00D C00L 123.3(6) . . ?
N4 C00D C00H 116.0(5) . . ?
C00L C00D C00H 120.8(6) . . ?
C00N C00E C00M 117.9(6) . . ?
C00N C00E C00C 121.0(5) . . ?
C00M C00E C00C 121.1(6) . . ?
O2 C00F O1 124.3(5) . . ?
O2 C00F C00B 121.2(5) . . ?
O1 C00F C00B 114.5(5) . . ?
C00B C00G C00C 104.9(5) . . ?
C00B C00G H00A 127.6 . . ?
C00C C00G H00A 127.6 . . ?
N3 C00H C00S 123.8(6) . . ?
N3 C00H C00D 116.5(5) . . ?
C00S C00H C00D 119.8(5) . . ?
N4 C00I C00O 121.7(6) . . ?
N4 C00I H00B 119.1 . . ?
C00O C00I H00B 119.1 . . ?
N3 C00J C00X 122.9(6) . . ?
N3 C00J H00C 118.6 . . ?
C00X C00J H00C 118.6 . . ?
C00T C00K C00M 118.8(6) . . ?
C00T C00K C00W 121.9(6) . . ?
C00M C00K C00W 119.2(6) . . ?
C00D C00L C00P 117.5(6) . . ?
C00D C00L C00R 117.1(6) . . ?
C00P C00L C00R 125.4(6) . . ?
C00E C00M C00K 120.8(6) . . ?
C00E C00M H00D 119.6 . . ?
C00K C00M H00D 119.6 . . ?
C00V C00N C00E 122.2(6) . . ?
C00V C00N H00E 118.9 . . ?
C00E C00N H00E 118.9 . . ?
C00P C00O C00I 120.4(6) . . ?
C00P C00O H00F 119.8 . . ?
C00I C00O H00F 119.8 . . ?
C00O C00P C00L 118.6(6) . . ?
C00O C00P C011 123.2(7) . . ?
C00L C00P C011 118.2(7) . . ?
C00U C00R C00L 122.6(6) . . ?
C00U C00R H00G 118.7 . . ?
C00L C00R H00G 118.7 . . ?
C00H C00S C00Y 116.9(6) . . ?
C00H C00S C00U 119.0(6) . . ?
C00Y C00S C00U 124.2(6) . . ?
C00K C00T C00V 121.3(6) . . ?
C00K C00T H00H 119.3 . . ?
C00V C00T H00H 119.3 . . ?
C00R C00U C00S 120.8(6) . . ?
C00R C00U H00I 119.6 . . ?
C00S C00U H00I 119.6 . . ?
C00T C00V C00N 119.0(7) . . ?
C00T C00V H00J 120.5 . . ?
C00N C00V H00J 120.5 . . ?
O4 C00W O3 123.6(7) . . ?
O4 C00W C00K 119.8(6) . . ?
O3 C00W C00K 116.6(7) . . ?
C00Y C00X C00J 119.7(7) . . ?
C00Y C00X H00K 120.1 . . ?
C00J C00X H00K 120.1 . . ?
C00X C00Y C00S 119.3(6) . . ?
C00X C00Y H00L 120.3 . . ?
C00S C00Y H00L 120.3 . . ?
C00P C011 H01A 109.5 . . ?
C00P C011 H01B 109.5 . . ?
H01A C011 H01B 109.5 . . ?
C00P C011 H01C 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00C N1 N2 C00B -1.0(6) . . . . ?
Cu1 N1 N2 C00B 120.0(4) 2_566 . . . ?
C00C N1 N2 Cu1 166.7(4) . . . . ?
Cu1 N1 N2 Cu1 -72.3(5) 2_566 . . . ?
N1 N2 C00B C00G 1.2(6) . . . . ?
Cu1 N2 C00B C00G -169.5(4) . . . . ?
N1 N2 C00B C00F -179.2(4) . . . . ?
Cu1 N2 C00B C00F 10.1(6) . . . . ?
N2 N1 C00C C00G 0.4(6) . . . . ?
Cu1 N1 C00C C00G -109.7(4) 2_566 . . . ?
N2 N1 C00C C00E -178.5(4) . . . . ?
Cu1 N1 C00C C00E 71.4(5) 2_566 . . . ?
C00I N4 C00D C00L 0.5(8) . . . . ?
Cu1 N4 C00D C00L 179.8(4) . . . . ?
C00I N4 C00D C00H -179.4(5) . . . . ?
Cu1 N4 C00D C00H -0.2(6) . . . . ?
N1 C00C C00E C00N 29.3(7) . . . . ?
C00G C00C C00E C00N -149.2(6) . . . . ?
N1 C00C C00E C00M -150.0(5) . . . . ?
C00G C00C C00E C00M 31.4(9) . . . . ?
Cu1 O1 C00F O2 170.1(5) . . . . ?
Cu1 O1 C00F C00B -12.5(6) . . . . ?
N2 C00B C00F O2 179.3(5) . . . . ?
C00G C00B C00F O2 -1.4(10) . . . . ?
N2 C00B C00F O1 1.8(7) . . . . ?
C00G C00B C00F O1 -178.8(6) . . . . ?
N2 C00B C00G C00C -0.9(6) . . . . ?
C00F C00B C00G C00C 179.7(6) . . . . ?
N1 C00C C00G C00B 0.3(6) . . . . ?
C00E C00C C00G C00B 179.0(5) . . . . ?
C00J N3 C00H C00S -0.5(8) . . . . ?
Cu1 N3 C00H C00S -179.3(5) . . . . ?
C00J N3 C00H C00D -179.7(5) . . . . ?
Cu1 N3 C00H C00D 1.5(6) . . . . ?
N4 C00D C00H N3 -0.9(7) . . . . ?
C00L C00D C00H N3 179.2(5) . . . . ?
N4 C00D C00H C00S 179.8(5) . . . . ?
C00L C00D C00H C00S -0.1(8) . . . . ?
C00D N4 C00I C00O -1.1(8) . . . . ?
Cu1 N4 C00I C00O 179.7(4) . . . . ?
C00H N3 C00J C00X 0.1(8) . . . . ?
Cu1 N3 C00J C00X 178.7(5) . . . . ?
N4 C00D C00L C00P 0.5(8) . . . . ?
C00H C00D C00L C00P -179.6(5) . . . . ?
N4 C00D C00L C00R 179.9(5) . . . . ?
C00H C00D C00L C00R -0.2(8) . . . . ?
C00N C00E C00M C00K -1.3(8) . . . . ?
C00C C00E C00M C00K 178.1(5) . . . . ?
C00T C00K C00M C00E 1.2(8) . . . . ?
C00W C00K C00M C00E -175.3(5) . . . . ?
C00M C00E C00N C00V 0.4(9) . . . . ?
C00C C00E C00N C00V -179.0(5) . . . . ?
N4 C00I C00O C00P 0.8(9) . . . . ?
C00I C00O C00P C00L 0.2(9) . . . . ?
C00I C00O C00P C011 -178.3(6) . . . . ?
C00D C00L C00P C00O -0.8(9) . . . . ?
C00R C00L C00P C00O 179.9(6) . . . . ?
C00D C00L C00P C011 177.8(6) . . . . ?
C00R C00L C00P C011 -1.6(10) . . . . ?
C00D C00L C00R C00U 1.3(9) . . . . ?
C00P C00L C00R C00U -179.4(6) . . . . ?
N3 C00H C00S C00Y -0.1(9) . . . . ?
C00D C00H C00S C00Y 179.1(5) . . . . ?
N3 C00H C00S C00U -179.8(6) . . . . ?
C00D C00H C00S C00U -0.6(9) . . . . ?
C00M C00K C00T C00V -0.2(9) . . . . ?
C00W C00K C00T C00V 176.2(6) . . . . ?
C00L C00R C00U C00S -2.0(11) . . . . ?
C00H C00S C00U C00R 1.6(10) . . . . ?
C00Y C00S C00U C00R -178.0(7) . . . . ?
C00K C00T C00V C00N -0.6(10) . . . . ?
C00E C00N C00V C00T 0.5(9) . . . . ?
C00T C00K C00W O4 -177.1(6) . . . . ?
C00M C00K C00W O4 -0.6(9) . . . . ?
C00T C00K C00W O3 0.8(10) . . . . ?
C00M C00K C00W O3 177.3(6) . . . . ?
N3 C00J C00X C00Y 0.9(10) . . . . ?
C00J C00X C00Y C00S -1.5(11) . . . . ?
C00H C00S C00Y C00X 1.2(10) . . . . ?
C00U C00S C00Y C00X -179.2(7) . . . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mr230215_0m
_database_code_depnum_ccdc_archive 'CCDC 1937570'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H56 Cu2 N10 O14'
_chemical_formula_weight         1484.41

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.728(3)
_cell_length_b                   15.278(5)
_cell_length_c                   15.982(6)
_cell_angle_alpha                67.547(5)
_cell_angle_beta                 88.845(5)
_cell_angle_gamma                85.603(5)
_cell_volume                     1738.9(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    862
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.51

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7270
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.0861 before correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            18521
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_sigmaI/netI    0.1586
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         24.25
_reflns_number_total             5315
_reflns_number_gt                2621
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5315
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2203
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.03682(13) 0.87823(7) 0.48329(6) 0.0444(4) Uani 1 1 d . . .
O1 O 0.0169(7) 0.8992(4) 0.3539(3) 0.0498(14) Uani 1 1 d . . .
O2 O 0.1306(9) 0.9854(4) 0.2193(4) 0.0760(19) Uani 1 1 d . . .
O3 O 0.6786(7) 1.4790(4) 0.3077(3) 0.0541(15) Uani 1 1 d . . .
O4 O 0.5283(7) 1.4385(4) 0.2116(4) 0.0569(15) Uani 1 1 d . . .
N1 N 0.1570(8) 0.9933(4) 0.4367(4) 0.0371(15) Uani 1 1 d . . .
N2 N 0.2315(8) 1.0487(4) 0.4702(4) 0.0389(15) Uani 1 1 d . . .
C1 C 0.5856(11) 1.4215(6) 0.2873(6) 0.051(2) Uani 1 1 d . . .
C2 C 0.5534(9) 1.3305(5) 0.3646(5) 0.0374(18) Uani 1 1 d . . .
C3 C 0.6137(9) 1.3115(5) 0.4519(5) 0.043(2) Uani 1 1 d . . .
H3A H 0.6744 1.3559 0.4638 0.052 Uiso 1 1 calc R . .
C4 C 0.5821(10) 1.2258(6) 0.5209(5) 0.048(2) Uani 1 1 d . . .
H4A H 0.6243 1.2125 0.5789 0.057 Uiso 1 1 calc R . .
C5 C 0.4906(10) 1.1611(6) 0.5052(5) 0.044(2) Uani 1 1 d . . .
H5A H 0.4707 1.1044 0.5528 0.053 Uiso 1 1 calc R . .
C6 C 0.4245(9) 1.1781(5) 0.4172(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.4592(10) 1.2648(6) 0.3485(5) 0.045(2) Uani 1 1 d . . .
H7A H 0.4178 1.2787 0.2902 0.054 Uiso 1 1 calc R . .
C8 C 0.3235(10) 1.1082(5) 0.4020(5) 0.0418(19) Uani 1 1 d . . .
C9 C 0.3036(10) 1.0925(5) 0.3239(5) 0.046(2) Uani 1 1 d . . .
H9A H 0.3524 1.1238 0.2676 0.056 Uiso 1 1 calc R . .
C10 C 0.1934(10) 1.0190(5) 0.3482(5) 0.0384(19) Uani 1 1 d . . .
C11 C 0.1132(12) 0.9640(6) 0.3024(6) 0.057(2) Uani 1 1 d . . .
N1A N -0.0445(7) 0.7481(4) 0.5240(4) 0.0409(16) Uani 1 1 d . . .
N2A N 0.1028(7) 0.8353(4) 0.6146(4) 0.0362(15) Uani 1 1 d . . .
C1A C -0.1091(10) 0.7053(6) 0.4749(5) 0.048(2) Uani 1 1 d . . .
H1AA H -0.1246 0.7391 0.4130 0.057 Uiso 1 1 calc R . .
C2A C -0.1546(10) 0.6126(5) 0.5115(5) 0.047(2) Uani 1 1 d . . .
H2AA H -0.1977 0.5852 0.4741 0.056 Uiso 1 1 calc R . .
C3A C -0.1364(10) 0.5600(5) 0.6041(5) 0.045(2) Uani 1 1 d . . .
C4A C -0.0760(9) 0.6053(5) 0.6589(5) 0.0373(18) Uani 1 1 d . . .
C5A C -0.0653(9) 0.5644(5) 0.7567(5) 0.0404(19) Uani 1 1 d . . .
H5AA H -0.1055 0.5048 0.7878 0.048 Uiso 1 1 calc R . .
C6A C 0.0017(9) 0.6107(5) 0.8032(5) 0.042(2) Uani 1 1 d . . .
H6AA H 0.0041 0.5825 0.8661 0.050 Uiso 1 1 calc R . .
C7A C 0.0697(9) 0.7019(5) 0.7602(5) 0.0398(19) Uani 1 1 d . . .
C8A C 0.1520(9) 0.7528(5) 0.8045(5) 0.0358(18) Uani 1 1 d . . .
C9A C 0.2060(10) 0.8426(5) 0.7508(5) 0.042(2) Uani 1 1 d . . .
H9AA H 0.2604 0.8775 0.7778 0.050 Uiso 1 1 calc R . .
C10A C 0.1789(9) 0.8801(5) 0.6572(5) 0.0403(19) Uani 1 1 d . . .
H10A H 0.2166 0.9398 0.6236 0.048 Uiso 1 1 calc R . .
C11A C 0.0488(9) 0.7465(5) 0.6649(5) 0.0394(19) Uani 1 1 d . . .
C12A C -0.0276(9) 0.6980(5) 0.6158(5) 0.0382(19) Uani 1 1 d . . .
C13A C -0.1809(11) 0.4594(5) 0.6429(5) 0.0404(19) Uani 1 1 d . . .
C14A C -0.3415(12) 0.4337(6) 0.6296(5) 0.053(2) Uani 1 1 d . . .
H14A H -0.4238 0.4804 0.5947 0.064 Uiso 1 1 calc R . .
C15A C -0.3830(13) 0.3417(7) 0.6661(6) 0.066(3) Uani 1 1 d . . .
H15A H -0.4929 0.3258 0.6568 0.079 Uiso 1 1 calc R . .
C16 C -0.2594(15) 0.2716(6) 0.7173(6) 0.064(3) Uani 1 1 d . . .
H16A H -0.2877 0.2089 0.7436 0.077 Uiso 1 1 calc R . .
C17A C -0.0980(13) 0.2941(6) 0.7293(5) 0.057(2) Uani 1 1 d . . .
H17A H -0.0140 0.2463 0.7607 0.068 Uiso 1 1 calc R . .
C18 C -0.0576(11) 0.3890(6) 0.6945(5) 0.051(2) Uani 1 1 d . . .
H18A H 0.0508 0.4050 0.7058 0.061 Uiso 1 1 calc R . .
C19A C 0.1893(9) 0.7166(5) 0.9023(5) 0.0357(18) Uani 1 1 d . . .
C20A C 0.2686(9) 0.6241(5) 0.9480(5) 0.043(2) Uani 1 1 d . . .
H20A H 0.2918 0.5839 0.9171 0.052 Uiso 1 1 calc R . .
C21A C 0.3111(10) 0.5938(6) 1.0384(5) 0.048(2) Uani 1 1 d . . .
H21A H 0.3661 0.5336 1.0678 0.058 Uiso 1 1 calc R . .
C22A C 0.2736(10) 0.6510(6) 1.0856(5) 0.051(2) Uani 1 1 d . . .
H22A H 0.3007 0.6291 1.1470 0.062 Uiso 1 1 calc R . .
C23A C 0.1959(11) 0.7410(6) 1.0423(5) 0.052(2) Uani 1 1 d . . .
H23A H 0.1712 0.7803 1.0741 0.062 Uiso 1 1 calc R . .
C24A C 0.1547(10) 0.7729(5) 0.9507(5) 0.044(2) Uani 1 1 d . . .
H24A H 0.1025 0.8339 0.9216 0.053 Uiso 1 1 calc R . .
O1S O -0.7158(9) 0.3620(5) 0.8235(6) 0.105(3) Uani 1 1 d . . .
N1S N -0.7041(10) 0.2793(7) 0.9725(7) 0.084(3) Uani 1 1 d . . .
C3S C -0.7122(15) 0.3576(11) 0.9061(9) 0.133(6) Uani 1 1 d . . .
H3SA H -0.7157 0.4136 0.9165 0.160 Uiso 1 1 calc R . .
O1W O -0.0298(18) 0.9490(8) 0.0896(7) 0.211(6) Uani 1 1 d . . .
C1S C -0.6828(15) 0.2663(12) 1.0645(7) 0.173(8) Uani 1 1 d . . .
H1SA H -0.6919 0.3270 1.0698 0.259 Uiso 1 1 calc R . .
H1SB H -0.5707 0.2348 1.0860 0.259 Uiso 1 1 calc R . .
H1SC H -0.7714 0.2283 1.1000 0.259 Uiso 1 1 calc R . .
C2S C -0.6881(19) 0.1852(10) 0.9629(12) 0.182(8) Uani 1 1 d . . .
H2SA H -0.7021 0.1948 0.9004 0.274 Uiso 1 1 calc R . .
H2SB H -0.7763 0.1465 0.9980 0.274 Uiso 1 1 calc R . .
H2SC H -0.5757 0.1540 0.9842 0.274 Uiso 1 1 calc R . .
C1SA C -0.491(3) 1.0240(19) 0.1627(17) 0.055(7) Uiso 0.34 1 d P A 1
O1SA O -0.375(3) 0.9159(17) 0.2381(16) 0.103(7) Uiso 0.34 1 d P A 1
O1SB O -0.268(3) 0.8670(17) 0.2544(15) 0.099(7) Uiso 0.33 1 d P B 2
C1SB C -0.360(3) 0.9721(16) 0.1489(15) 0.042(6) Uiso 0.33 1 d P C 2
O1SC O -0.480(5) 1.018(3) -0.143(3) 0.188(15) Uiso 0.33 1 d P D 3
C1SC C -0.389(6) 1.035(3) -0.011(3) 0.146(16) Uiso 0.33 1 d P E 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.932(6) . ?
Cu1 O1 1.976(5) . ?
Cu1 N1A 1.989(6) . ?
Cu1 N2A 2.009(6) . ?
O1 C11 1.295(9) . ?
O2 C11 1.248(9) . ?
O3 C1 1.311(9) . ?
O4 C1 1.222(9) . ?
N1 N2 1.330(7) . ?
N1 C10 1.345(8) . ?
N2 C8 1.353(9) . ?
C1 C2 1.501(10) . ?
C2 C7 1.386(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.387(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.426(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.402(10) . ?
C6 C8 1.463(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(10) . ?
C9 C10 1.392(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.481(11) . ?
N1A C1A 1.324(9) . ?
N1A C12A 1.375(8) . ?
N2A C10A 1.309(8) . ?
N2A C11A 1.379(9) . ?
C1A C2A 1.380(10) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.392(10) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.413(10) . ?
C3A C13A 1.486(10) . ?
C4A C12A 1.394(10) . ?
C4A C5A 1.445(10) . ?
C5A C6A 1.340(9) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.433(10) . ?
C6A H6AA 0.9300 . ?
C7A C11A 1.419(10) . ?
C7A C8A 1.423(10) . ?
C8A C9A 1.403(10) . ?
C8A C19A 1.472(9) . ?
C9A C10A 1.396(9) . ?
C9A H9AA 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.429(10) . ?
C13A C14A 1.375(11) . ?
C13A C18 1.394(10) . ?
C14A C15A 1.363(11) . ?
C14A H14A 0.9300 . ?
C15A C16 1.391(12) . ?
C15A H15A 0.9300 . ?
C16 C17A 1.355(12) . ?
C16 H16A 0.9300 . ?
C17A C18 1.398(11) . ?
C17A H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19A C24A 1.370(9) . ?
C19A C20A 1.415(10) . ?
C20A C21A 1.376(10) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.370(10) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.376(10) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.390(10) . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9300 . ?
O1S C3S 1.298(14) . ?
N1S C3S 1.257(13) . ?
N1S C1S 1.418(13) . ?
N1S C2S 1.499(16) . ?
C3S H3SA 0.9300 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C1SA O1SA 1.81(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O1 83.3(2) . . ?
N1 Cu1 N1A 168.5(2) . . ?
O1 Cu1 N1A 93.0(2) . . ?
N1 Cu1 N2A 98.8(2) . . ?
O1 Cu1 N2A 166.7(2) . . ?
N1A Cu1 N2A 82.4(2) . . ?
C11 O1 Cu1 113.0(5) . . ?
N2 N1 C10 110.2(6) . . ?
N2 N1 Cu1 137.1(5) . . ?
C10 N1 Cu1 112.1(5) . . ?
N1 N2 C8 106.4(6) . . ?
O4 C1 O3 124.0(8) . . ?
O4 C1 C2 121.0(8) . . ?
O3 C1 C2 115.0(7) . . ?
C7 C2 C3 119.7(7) . . ?
C7 C2 C1 118.8(7) . . ?
C3 C2 C1 121.5(8) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C7 C6 C5 116.4(7) . . ?
C7 C6 C8 123.0(7) . . ?
C5 C6 C8 120.6(7) . . ?
C2 C7 C6 122.0(7) . . ?
C2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
N2 C8 C9 110.9(7) . . ?
N2 C8 C6 120.3(7) . . ?
C9 C8 C6 128.8(7) . . ?
C8 C9 C10 104.0(7) . . ?
C8 C9 H9A 128.0 . . ?
C10 C9 H9A 128.0 . . ?
N1 C10 C9 108.3(6) . . ?
N1 C10 C11 115.3(7) . . ?
C9 C10 C11 136.3(7) . . ?
O2 C11 O1 124.6(8) . . ?
O2 C11 C10 120.6(8) . . ?
O1 C11 C10 114.6(7) . . ?
C1A N1A C12A 117.7(7) . . ?
C1A N1A Cu1 128.7(5) . . ?
C12A N1A Cu1 113.5(5) . . ?
C10A N2A C11A 118.1(6) . . ?
C10A N2A Cu1 129.9(5) . . ?
C11A N2A Cu1 111.9(5) . . ?
N1A C1A C2A 122.9(7) . . ?
N1A C1A H1AA 118.6 . . ?
C2A C1A H1AA 118.6 . . ?
C1A C2A C3A 120.4(7) . . ?
C1A C2A H2AA 119.8 . . ?
C3A C2A H2AA 119.8 . . ?
C2A C3A C4A 118.0(7) . . ?
C2A C3A C13A 120.3(7) . . ?
C4A C3A C13A 121.7(7) . . ?
C12A C4A C3A 117.6(7) . . ?
C12A C4A C5A 117.2(7) . . ?
C3A C4A C5A 125.2(7) . . ?
C6A C5A C4A 121.2(7) . . ?
C6A C5A H5AA 119.4 . . ?
C4A C5A H5AA 119.4 . . ?
C5A C6A C7A 122.8(7) . . ?
C5A C6A H6AA 118.6 . . ?
C7A C6A H6AA 118.6 . . ?
C11A C7A C8A 117.0(7) . . ?
C11A C7A C6A 116.9(7) . . ?
C8A C7A C6A 126.1(7) . . ?
C9A C8A C7A 117.7(6) . . ?
C9A C8A C19A 117.7(6) . . ?
C7A C8A C19A 124.6(6) . . ?
C10A C9A C8A 120.7(7) . . ?
C10A C9A H9AA 119.6 . . ?
C8A C9A H9AA 119.6 . . ?
N2A C10A C9A 123.0(7) . . ?
N2A C10A H10A 118.5 . . ?
C9A C10A H10A 118.5 . . ?
N2A C11A C7A 123.5(7) . . ?
N2A C11A C12A 116.6(7) . . ?
C7A C11A C12A 119.9(7) . . ?
N1A C12A C4A 123.2(7) . . ?
N1A C12A C11A 115.2(7) . . ?
C4A C12A C11A 121.5(7) . . ?
C14A C13A C18 118.8(7) . . ?
C14A C13A C3A 121.7(7) . . ?
C18 C13A C3A 119.6(7) . . ?
C15A C14A C13A 121.7(9) . . ?
C15A C14A H14A 119.1 . . ?
C13A C14A H14A 119.1 . . ?
C14A C15A C16 119.3(9) . . ?
C14A C15A H15A 120.4 . . ?
C16 C15A H15A 120.4 . . ?
C17A C16 C15A 120.6(9) . . ?
C17A C16 H16A 119.7 . . ?
C15A C16 H16A 119.7 . . ?
C16 C17A C18 119.9(8) . . ?
C16 C17A H17A 120.0 . . ?
C18 C17A H17A 120.0 . . ?
C13A C18 C17A 119.6(8) . . ?
C13A C18 H18A 120.2 . . ?
C17A C18 H18A 120.2 . . ?
C24A C19A C20A 118.3(7) . . ?
C24A C19A C8A 120.8(6) . . ?
C20A C19A C8A 120.9(6) . . ?
C21A C20A C19A 119.8(7) . . ?
C21A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C22A C21A C20A 120.9(8) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C21A C22A C23A 120.0(7) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A C24A 119.5(7) . . ?
C22A C23A H23A 120.2 . . ?
C24A C23A H23A 120.2 . . ?
C19A C24A C23A 121.4(7) . . ?
C19A C24A H24A 119.3 . . ?
C23A C24A H24A 119.3 . . ?
C3S N1S C1S 125.9(13) . . ?
C3S N1S C2S 123.4(13) . . ?
C1S N1S C2S 110.1(11) . . ?
N1S C3S O1S 121.5(15) . . ?
N1S C3S H3SA 119.3 . . ?
O1S C3S H3SA 119.3 . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        24.25
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_mr011215_0m
_database_code_depnum_ccdc_archive 'CCDC 1937571'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H104 Cu5 N18 O30'
_chemical_formula_weight         2427.77

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.968(8)
_cell_length_b                   11.307(9)
_cell_length_c                   24.796(19)
_cell_angle_alpha                96.56(3)
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                103.37(3)
_cell_volume                     2699(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1128
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.16

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1251
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.1116 before correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            34099
_diffrn_reflns_av_R_equivalents  0.2322
_diffrn_reflns_av_sigmaI/netI    0.2681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10471
_reflns_number_gt                4251
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The hydrogen atoms for the lattice water molecules could not be located in 
 the data and therefore have not been included in the refinement.This has led 
 to a difference in calculated and reported formula and consequent alerts in 
 the cif check.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10471
_refine_ls_number_parameters     707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2587
_refine_ls_R_factor_gt           0.1264
_refine_ls_wR_factor_ref         0.3007
_refine_ls_wR_factor_gt          0.2640
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66348(15) 0.52075(13) 0.17065(5) 0.0266(4) Uani 1 1 d . . .
Cu2 Cu 0.66106(16) 0.57135(12) 0.32797(5) 0.0263(4) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.0000 0.0000 0.0387(6) Uani 1 2 d S . .
O1SS O -0.0284(10) -0.1362(8) 0.0481(3) 0.047(2) Uani 1 1 d . . .
H1SA H -0.0854 -0.1263 0.0706 0.070 Uiso 1 1 calc R . .
O1 O 0.7947(9) 0.8604(7) 0.1264(3) 0.034(2) Uani 1 1 d . . .
O2 O 0.7572(9) 0.6545(7) 0.1274(3) 0.033(2) Uani 1 1 d . . .
O3 O 0.1860(10) 0.6924(9) 0.3932(4) 0.053(3) Uani 1 1 d . . .
O4 O 0.2179(11) 0.8373(10) 0.4650(4) 0.063(3) Uani 1 1 d . . .
N1 N 0.6688(10) 0.6639(8) 0.2248(4) 0.026(2) Uani 1 1 d . . .
N2 N 0.6202(10) 0.6809(8) 0.2739(4) 0.027(2) Uani 1 1 d . . .
C1 C 0.2553(15) 0.7947(13) 0.4210(5) 0.039(3) Uani 1 1 d . . .
C2 C 0.3823(14) 0.8548(12) 0.3989(5) 0.036(3) Uani 1 1 d . . .
C3 C 0.4602(15) 0.9663(12) 0.4252(5) 0.041(4) Uani 1 1 d . . .
H3A H 0.4289 1.0011 0.4569 0.049 Uiso 1 1 calc R . .
C4 C 0.5817(16) 1.0251(12) 0.4051(5) 0.046(4) Uani 1 1 d . . .
H4A H 0.6277 1.1013 0.4225 0.055 Uiso 1 1 calc R . .
C5 C 0.6369(10) 0.9769(8) 0.3610(4) 0.012(2) Uiso 1 1 d . . .
H5A H 0.7216 1.0163 0.3489 0.014 Uiso 1 1 calc R . .
C6 C 0.5572(14) 0.8581(11) 0.3325(5) 0.033(3) Uani 1 1 d . . .
C7 C 0.4323(14) 0.7996(11) 0.3527(5) 0.036(3) Uani 1 1 d . . .
H7A H 0.3829 0.7244 0.3355 0.044 Uiso 1 1 calc R . .
C8 C 0.6141(12) 0.8013(10) 0.2829(5) 0.027(3) Uani 1 1 d . . .
C9 C 0.6622(13) 0.8632(11) 0.2383(4) 0.033(3) Uani 1 1 d . . .
H9A H 0.6695 0.9449 0.2336 0.040 Uiso 1 1 calc R . .
C10 C 0.6955(13) 0.7718(10) 0.2032(5) 0.032(3) Uani 1 1 d . . .
C11 C 0.7533(11) 0.7614(11) 0.1483(5) 0.026(3) Uani 1 1 d . . .
O1' O 0.7580(8) 0.4719(7) 0.3734(3) 0.0288(19) Uani 1 1 d . . .
O2' O 0.8070(10) 0.2852(8) 0.3697(3) 0.045(2) Uani 1 1 d . . .
O3' O 0.1945(9) 0.0417(8) 0.0206(3) 0.041(2) Uani 1 1 d . . .
O4' O 0.1326(9) 0.1474(8) 0.0942(3) 0.042(2) Uani 1 1 d . . .
N1' N 0.6112(10) 0.3916(8) 0.2219(4) 0.029(2) Uani 1 1 d . . .
N2' N 0.6645(10) 0.4329(9) 0.2731(4) 0.028(2) Uani 1 1 d . . .
C1' C 0.2225(13) 0.1056(11) 0.0680(5) 0.034(3) Uani 1 1 d . . .
C2' C 0.3622(14) 0.1146(10) 0.0904(5) 0.033(3) Uani 1 1 d . . .
C3' C 0.4118(13) 0.1910(10) 0.1388(4) 0.027(3) Uani 1 1 d . . .
H3'A H 0.3585 0.2404 0.1559 0.033 Uiso 1 1 calc R . .
C4' C 0.5433(14) 0.1920(11) 0.1613(5) 0.034(3) Uani 1 1 d . . .
C5' C 0.6255(12) 0.1108(9) 0.1352(4) 0.023(3) Uani 1 1 d . . .
H5'A H 0.7108 0.1074 0.1498 0.028 Uiso 1 1 calc R . .
C6' C 0.5691(13) 0.0412(11) 0.0887(5) 0.032(3) Uani 1 1 d . . .
H6'A H 0.6194 -0.0102 0.0710 0.038 Uiso 1 1 calc R . .
C7' C 0.4463(13) 0.0411(10) 0.0665(4) 0.027(3) Uani 1 1 d . . .
H7'A H 0.4157 -0.0091 0.0342 0.033 Uiso 1 1 calc R . .
C8' C 0.6003(12) 0.2699(10) 0.2130(4) 0.027(3) Uani 1 1 d . . .
C9' C 0.6486(13) 0.2303(10) 0.2583(5) 0.033(3) Uani 1 1 d . . .
H9'A H 0.6525 0.1508 0.2633 0.040 Uiso 1 1 calc R . .
C10' C 0.6907(13) 0.3371(10) 0.2954(5) 0.032(3) Uani 1 1 d . . .
C11' C 0.7552(14) 0.3639(12) 0.3500(5) 0.041(3) Uani 1 1 d . . .
N1A N 0.7215(10) 0.4082(8) 0.1118(4) 0.030(2) Uani 1 1 d . . .
N2A N 0.4763(10) 0.4790(8) 0.1148(4) 0.032(2) Uani 1 1 d . . .
C1A C 0.8402(13) 0.3711(11) 0.1126(5) 0.032(3) Uani 1 1 d . . .
C2A C 0.8774(15) 0.3009(11) 0.0665(6) 0.044(4) Uani 1 1 d . . .
H2AA H 0.9598 0.2758 0.0668 0.053 Uiso 1 1 calc R . .
C3A C 0.7893(17) 0.2708(13) 0.0212(6) 0.057(5) Uani 1 1 d . . .
H3AA H 0.8137 0.2263 -0.0095 0.069 Uiso 1 1 calc R . .
C4A C 0.6633(15) 0.3061(11) 0.0204(5) 0.039(3) Uani 1 1 d . . .
C5A C 0.565(2) 0.2729(13) -0.0245(5) 0.064(5) Uani 1 1 d . . .
H5AA H 0.5861 0.2301 -0.0564 0.076 Uiso 1 1 calc R . .
C6A C 0.438(2) 0.3040(12) -0.0210(6) 0.060(5) Uani 1 1 d . . .
H6AA H 0.3730 0.2779 -0.0498 0.072 Uiso 1 1 calc R . .
C7A C 0.4066(15) 0.3739(12) 0.0249(5) 0.042(4) Uani 1 1 d . . .
C8A C 0.2791(17) 0.4108(16) 0.0299(8) 0.068(4) Uani 1 1 d . . .
H8AA H 0.2121 0.3873 0.0018 0.081 Uiso 1 1 calc R . .
C9A C 0.2561(14) 0.4788(14) 0.0747(7) 0.054(4) Uani 1 1 d . . .
H9AA H 0.1734 0.5035 0.0773 0.065 Uiso 1 1 calc R . .
C10A C 0.3558(15) 0.5142(12) 0.1186(6) 0.045(4) Uani 1 1 d . . .
C11A C 0.3336(15) 0.5914(14) 0.1711(6) 0.055(4) Uani 1 1 d . . .
H11A H 0.4130 0.6045 0.1954 0.083 Uiso 1 1 calc R . .
H11B H 0.2535 0.5491 0.1881 0.083 Uiso 1 1 calc R . .
H11C H 0.3203 0.6689 0.1629 0.083 Uiso 1 1 calc R . .
C12A C 0.9297(16) 0.4089(13) 0.1627(5) 0.053(4) Uani 1 1 d . . .
H12A H 0.8864 0.4555 0.1889 0.080 Uiso 1 1 calc R . .
H12B H 1.0172 0.4582 0.1543 0.080 Uiso 1 1 calc R . .
H12C H 0.9436 0.3375 0.1774 0.080 Uiso 1 1 calc R . .
C13A C 0.6324(13) 0.3765(10) 0.0680(4) 0.028(3) Uani 1 1 d . . .
C14A C 0.5014(13) 0.4126(11) 0.0700(5) 0.033(3) Uani 1 1 d . . .
N1B N 0.7130(11) 0.7032(8) 0.3917(4) 0.032(3) Uani 1 1 d . . .
N2B N 0.4765(11) 0.5244(9) 0.3767(4) 0.032(2) Uani 1 1 d . . .
C1B C 0.8286(14) 0.7873(11) 0.3972(5) 0.036(3) Uani 1 1 d . . .
C2B C 0.8659(16) 0.8663(13) 0.4467(5) 0.047(4) Uani 1 1 d . . .
H2BA H 0.9478 0.9264 0.4503 0.056 Uiso 1 1 calc R . .
C3B C 0.7781(16) 0.8518(13) 0.4891(6) 0.052(4) Uani 1 1 d . . .
H3BA H 0.8003 0.9036 0.5215 0.062 Uiso 1 1 calc R . .
C4B C 0.6586(16) 0.7619(12) 0.4840(5) 0.041(4) Uani 1 1 d . . .
C5B C 0.5602(16) 0.7396(13) 0.5255(5) 0.043(4) Uani 1 1 d . . .
H5BA H 0.5809 0.7866 0.5592 0.051 Uiso 1 1 calc R . .
C6B C 0.4416(15) 0.6559(15) 0.5189(5) 0.047(4) Uani 1 1 d . . .
H6BA H 0.3819 0.6446 0.5473 0.057 Uiso 1 1 calc R . .
C7B C 0.4069(16) 0.5831(13) 0.4668(6) 0.044(4) Uani 1 1 d . . .
C8B C 0.2845(18) 0.4912(16) 0.4564(6) 0.063(5) Uani 1 1 d . . .
H8BA H 0.2218 0.4774 0.4837 0.076 Uiso 1 1 calc R . .
C9B C 0.2560(16) 0.4219(13) 0.4069(7) 0.053(4) Uani 1 1 d . . .
H9BA H 0.1730 0.3637 0.4000 0.064 Uiso 1 1 calc R . .
C10B C 0.3559(14) 0.4405(11) 0.3660(5) 0.034(3) Uani 1 1 d . . .
C11B C 0.3342(14) 0.3641(12) 0.3117(6) 0.055(4) Uani 1 1 d . . .
H11D H 0.4123 0.3896 0.2900 0.083 Uiso 1 1 calc R . .
H11E H 0.2524 0.3742 0.2936 0.083 Uiso 1 1 calc R . .
H11F H 0.3238 0.2795 0.3166 0.083 Uiso 1 1 calc R . .
C12B C 0.9187(14) 0.7976(12) 0.3507(5) 0.041(3) Uani 1 1 d . . .
H12D H 0.8775 0.7368 0.3212 0.062 Uiso 1 1 calc R . .
H12E H 1.0070 0.7850 0.3611 0.062 Uiso 1 1 calc R . .
H12F H 0.9303 0.8776 0.3394 0.062 Uiso 1 1 calc R . .
C13B C 0.5010(14) 0.5948(12) 0.4253(5) 0.035(3) Uani 1 1 d . . .
C14B C 0.6245(14) 0.6868(12) 0.4344(5) 0.035(3) Uani 1 1 d . . .
O1S O 0.1793(12) 0.8296(10) 0.1165(4) 0.065(3) Uani 1 1 d . . .
N1S N 0.2031(13) 0.8901(11) 0.2087(5) 0.055(3) Uani 1 1 d . . .
C1S C 0.061(2) 0.813(2) 0.2173(11) 0.141(11) Uani 1 1 d . . .
H1SB H 0.0271 0.7601 0.1846 0.211 Uiso 1 1 calc R . .
H1SC H -0.0001 0.8660 0.2265 0.211 Uiso 1 1 calc R . .
H1SD H 0.0668 0.7652 0.2464 0.211 Uiso 1 1 calc R . .
C2S C 0.267(3) 0.973(2) 0.2545(8) 0.119(8) Uani 1 1 d . . .
H2SA H 0.3570 1.0169 0.2452 0.179 Uiso 1 1 calc R . .
H2SB H 0.2770 0.9282 0.2843 0.179 Uiso 1 1 calc R . .
H2SC H 0.2117 1.0302 0.2647 0.179 Uiso 1 1 calc R . .
C3S C 0.234(3) 0.888(2) 0.1593(9) 0.116(9) Uani 1 1 d . . .
O1W O 0.0949(14) 0.1045(9) 0.3874(5) 0.083(4) Uani 1 1 d . . .
O2W O 0.9573(13) 0.1381(13) 0.2941(4) 0.091(4) Uani 1 1 d . . .
O3W O 0.9594(11) 0.2664(9) 0.4604(4) 0.063(3) Uani 1 1 d . . .
O4W O 0.9808(9) 0.5672(9) 0.4426(4) 0.052(3) Uani 1 1 d . . .
O5W O -0.0440(11) 0.0875(8) 0.1804(4) 0.054(3) 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
Cu1 N1 1.972(10) . ?
Cu1 N1A 2.006(9) . ?
Cu1 O2 2.015(8) . ?
Cu1 N1' 2.028(10) . ?
Cu1 N2A 2.235(10) . ?
Cu2 N2' 1.960(9) . ?
Cu2 N1B 2.018(9) . ?
Cu2 N2 2.024(10) . ?
Cu2 O1' 2.057(8) . ?
Cu2 N2B 2.210(10) . ?
Cu3 O3' 1.933(9) 2 ?
Cu3 O3' 1.933(9) . ?
Cu3 O1SS 2.025(9) . ?
Cu3 O1SS 2.025(9) 2 ?
O1 C11 1.286(13) . ?
O2 C11 1.269(13) . ?
O3 C1 1.313(16) . ?
O4 C1 1.240(14) . ?
N1 N2 1.327(12) . ?
N1 C10 1.360(13) . ?
N2 C8 1.369(13) . ?
C1 C2 1.440(18) . ?
C2 C7 1.396(15) . ?
C2 C3 1.401(18) . ?
C3 C4 1.370(19) . ?
C4 C5 1.347(15) . ?
C5 C6 1.486(15) . ?
C6 C7 1.396(18) . ?
C6 C8 1.502(15) . ?
C8 C9 1.409(16) . ?
C9 C10 1.377(15) . ?
C10 C11 1.488(16) . ?
O1' C11' 1.285(15) . ?
O2' C11' 1.266(15) . ?
O3' C1' 1.298(14) . ?
O4' C1' 1.261(13) . ?
N1' C8' 1.347(13) . ?
N1' N2' 1.356(12) . ?
N2' C10' 1.345(14) . ?
C1' C2' 1.469(18) . ?
C2' C7' 1.403(15) . ?
C2' C3' 1.408(16) . ?
C3' C4' 1.413(17) . ?
C4' C5' 1.469(16) . ?
C4' C8' 1.494(15) . ?
C5' C6' 1.355(15) . ?
C6' C7' 1.335(16) . ?
C8' C9' 1.376(16) . ?
C9' C10' 1.407(16) . ?
C10' C11' 1.460(17) . ?
N1A C1A 1.344(15) . ?
N1A C13A 1.354(14) . ?
N2A C14A 1.328(14) . ?
N2A C10A 1.351(17) . ?
C1A C2A 1.420(16) . ?
C1A C12A 1.481(18) . ?
C2A C3A 1.38(2) . ?
C3A C4A 1.40(2) . ?
C4A C13A 1.424(16) . ?
C4A C5A 1.43(2) . ?
C5A C6A 1.39(2) . ?
C6A C7A 1.39(2) . ?
C7A C14A 1.413(16) . ?
C7A C8A 1.43(2) . ?
C8A C9A 1.33(2) . ?
C9A C10A 1.421(19) . ?
C10A C11A 1.532(19) . ?
C13A C14A 1.456(17) . ?
N1B C1B 1.308(15) . ?
N1B C14B 1.389(15) . ?
N2B C10B 1.349(16) . ?
N2B C13B 1.353(15) . ?
C1B C2B 1.421(17) . ?
C1B C12B 1.471(17) . ?
C2B C3B 1.378(19) . ?
C3B C4B 1.370(19) . ?
C4B C14B 1.400(17) . ?
C4B C5B 1.435(18) . ?
C5B C6B 1.327(19) . ?
C6B C7B 1.441(19) . ?
C7B C13B 1.399(18) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.37(2) . ?
C9B C10B 1.431(18) . ?
C10B C11B 1.499(18) . ?
C13B C14B 1.412(18) . ?
O1S C3S 1.23(2) . ?
N1S C3S 1.27(2) . ?
N1S C2S 1.43(2) . ?
N1S C1S 1.51(2) . ?

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 N1A 160.8(4) . . ?
N1 Cu1 O2 80.7(3) . . ?
N1A Cu1 O2 84.6(3) . . ?
N1 Cu1 N1' 96.8(3) . . ?
N1A Cu1 N1' 94.8(4) . . ?
O2 Cu1 N1' 167.4(4) . . ?
N1 Cu1 N2A 112.1(4) . . ?
N1A Cu1 N2A 80.4(4) . . ?
O2 Cu1 N2A 90.6(3) . . ?
N1' Cu1 N2A 101.8(4) . . ?
N2' Cu2 N1B 162.3(4) . . ?
N2' Cu2 N2 94.9(4) . . ?
N1B Cu2 N2 96.6(4) . . ?
N2' Cu2 O1' 80.5(3) . . ?
N1B Cu2 O1' 84.6(3) . . ?
N2 Cu2 O1' 163.3(4) . . ?
N2' Cu2 N2B 109.4(4) . . ?
N1B Cu2 N2B 79.8(4) . . ?
N2 Cu2 N2B 107.3(4) . . ?
O1' Cu2 N2B 89.3(3) . . ?
O3' Cu3 O3' 180.0 2 . ?
O3' Cu3 O1SS 90.7(4) 2 . ?
O3' Cu3 O1SS 89.3(4) . . ?
O3' Cu3 O1SS 89.3(4) 2 2 ?
O3' Cu3 O1SS 90.7(4) . 2 ?
O1SS Cu3 O1SS 179.999(1) . 2 ?
C11 O2 Cu1 113.9(7) . . ?
N2 N1 C10 109.0(9) . . ?
N2 N1 Cu1 135.1(7) . . ?
C10 N1 Cu1 113.4(7) . . ?
N1 N2 C8 106.9(9) . . ?
N1 N2 Cu2 116.2(7) . . ?
C8 N2 Cu2 128.7(8) . . ?
O4 C1 O3 123.0(13) . . ?
O4 C1 C2 120.4(13) . . ?
O3 C1 C2 116.6(11) . . ?
C7 C2 C3 119.4(13) . . ?
C7 C2 C1 120.3(12) . . ?
C3 C2 C1 120.2(11) . . ?
C4 C3 C2 121.3(12) . . ?
C5 C4 C3 122.5(12) . . ?
C4 C5 C6 117.3(11) . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 C8 120.9(11) . . ?
C5 C6 C8 119.2(11) . . ?
C2 C7 C6 119.5(12) . . ?
N2 C8 C9 110.9(9) . . ?
N2 C8 C6 124.6(10) . . ?
C9 C8 C6 124.5(10) . . ?
C10 C9 C8 102.2(10) . . ?
N1 C10 C9 111.1(11) . . ?
N1 C10 C11 112.5(10) . . ?
C9 C10 C11 136.4(11) . . ?
O2 C11 O1 125.8(10) . . ?
O2 C11 C10 116.6(10) . . ?
O1 C11 C10 117.6(10) . . ?
C11' O1' Cu2 113.3(8) . . ?
C1' O3' Cu3 113.2(8) . . ?
C8' N1' N2' 108.7(9) . . ?
C8' N1' Cu1 129.7(8) . . ?
N2' N1' Cu1 112.1(7) . . ?
C10' N2' N1' 107.8(9) . . ?
C10' N2' Cu2 112.1(8) . . ?
N1' N2' Cu2 136.9(7) . . ?
O4' C1' O3' 122.1(12) . . ?
O4' C1' C2' 123.2(12) . . ?
O3' C1' C2' 114.5(10) . . ?
C7' C2' C3' 117.9(12) . . ?
C7' C2' C1' 121.2(11) . . ?
C3' C2' C1' 120.8(11) . . ?
C2' C3' C4' 119.6(11) . . ?
C3' C4' C5' 120.2(10) . . ?
C3' C4' C8' 121.9(10) . . ?
C5' C4' C8' 117.9(11) . . ?
C6' C5' C4' 115.8(11) . . ?
C7' C6' C5' 124.6(12) . . ?
C6' C7' C2' 121.9(11) . . ?
N1' C8' C9' 109.7(9) . . ?
N1' C8' C4' 124.0(11) . . ?
C9' C8' C4' 126.2(10) . . ?
C8' C9' C10' 104.4(10) . . ?
N2' C10' C9' 109.4(11) . . ?
N2' C10' C11' 116.2(11) . . ?
C9' C10' C11' 134.4(11) . . ?
O2' C11' O1' 125.4(12) . . ?
O2' C11' C10' 120.1(12) . . ?
O1' C11' C10' 114.5(11) . . ?
C1A N1A C13A 121.2(10) . . ?
C1A N1A Cu1 125.1(8) . . ?
C13A N1A Cu1 113.6(8) . . ?
C14A N2A C10A 120.0(11) . . ?
C14A N2A Cu1 108.2(8) . . ?
C10A N2A Cu1 131.7(9) . . ?
N1A C1A C2A 120.5(12) . . ?
N1A C1A C12A 117.1(11) . . ?
C2A C1A C12A 122.4(12) . . ?
C3A C2A C1A 118.8(13) . . ?
C2A C3A C4A 121.2(13) . . ?
C3A C4A C13A 117.1(12) . . ?
C3A C4A C5A 123.7(14) . . ?
C13A C4A C5A 119.2(14) . . ?
C6A C5A C4A 120.5(14) . . ?
C5A C6A C7A 120.9(14) . . ?
C6A C7A C14A 121.0(14) . . ?
C6A C7A C8A 123.0(15) . . ?
C14A C7A C8A 115.9(14) . . ?
C9A C8A C7A 120.1(17) . . ?
C8A C9A C10A 121.0(15) . . ?
N2A C10A C9A 119.6(14) . . ?
N2A C10A C11A 117.4(12) . . ?
C9A C10A C11A 123.0(14) . . ?
N1A C13A C4A 121.2(12) . . ?
N1A C13A C14A 119.4(10) . . ?
C4A C13A C14A 119.4(11) . . ?
N2A C14A C7A 123.3(12) . . ?
N2A C14A C13A 117.8(11) . . ?
C7A C14A C13A 118.8(11) . . ?
C1B N1B C14B 120.9(11) . . ?
C1B N1B Cu2 124.6(8) . . ?
C14B N1B Cu2 113.8(9) . . ?
C10B N2B C13B 120.1(11) . . ?
C10B N2B Cu2 131.4(8) . . ?
C13B N2B Cu2 108.4(8) . . ?
N1B C1B C2B 121.0(12) . . ?
N1B C1B C12B 117.9(11) . . ?
C2B C1B C12B 121.1(13) . . ?
C3B C2B C1B 118.6(14) . . ?
C4B C3B C2B 120.6(13) . . ?
C3B C4B C14B 119.2(13) . . ?
C3B C4B C5B 124.9(13) . . ?
C14B C4B C5B 115.9(13) . . ?
C6B C5B C4B 124.0(12) . . ?
C5B C6B C7B 118.9(12) . . ?
C13B C7B C8B 116.8(13) . . ?
C13B C7B C6B 120.3(14) . . ?
C8B C7B C6B 122.7(13) . . ?
C9B C8B C7B 121.3(13) . . ?
C8B C9B C10B 118.8(14) . . ?
N2B C10B C9B 120.1(12) . . ?
N2B C10B C11B 118.1(11) . . ?
C9B C10B C11B 121.7(13) . . ?
N2B C13B C7B 122.7(13) . . ?
N2B C13B C14B 119.1(11) . . ?
C7B C13B C14B 118.1(12) . . ?
N1B C14B C4B 119.7(13) . . ?
N1B C14B C13B 117.7(11) . . ?
C4B C14B C13B 122.6(12) . . ?
C3S N1S C2S 128.8(19) . . ?
C3S N1S C1S 114.0(19) . . ?
C2S N1S C1S 115.6(17) . . ?
O1S C3S N1S 134(2) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.034
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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_mr311215_0m
_database_code_depnum_ccdc_archive 'CCDC 1937572'
loop_
_audit_author_name
_audit_author_address
'Raju Mondal'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1088.79

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4682(15)
_cell_length_b                   12.244(2)
_cell_length_c                   23.789(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.242(6)
_cell_angle_gamma                90.00
_cell_volume                     2173.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1524
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.91

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.1030 before correction'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            31581
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.99
_reflns_number_total             5569
_reflns_number_gt                2915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5569
_refine_ls_number_parameters     333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.02427(7) 0.44576(4) 0.423533(19) 0.02503(15) Uani 1 1 d . . .
Cl1 Cl -0.0957(2) -0.05851(12) 0.30461(7) 0.0497(4) Uani 0.80 1 d P . .
Cl1' Cl 0.1467(8) -0.0997(4) 0.4167(3) 0.058(2) Uani 0.20 1 d P A 2
O1 O -0.6346(4) 0.0619(2) 0.28733(12) 0.0402(8) Uani 1 1 d . . .
O2 O -0.4922(4) 0.0221(2) 0.36822(12) 0.0385(8) Uani 1 1 d . . .
H2A H -0.4812 -0.0510 0.3647 0.050 Uiso 1 1 d . . .
O3 O -0.0274(4) 0.4294(2) 0.62920(11) 0.0322(7) Uani 1 1 d . . .
O4 O -0.1819(5) 0.2789(3) 0.64508(14) 0.0699(13) Uani 1 1 d . . .
N1 N -0.1633(4) 0.4547(3) 0.52876(13) 0.0243(7) Uani 1 1 d . . .
N2 N -0.2367(4) 0.4542(3) 0.47564(13) 0.0251(7) Uani 1 1 d . . .
C1 C -0.5666(5) 0.0910(3) 0.33171(17) 0.0279(10) Uani 1 1 d . . .
C2 C -0.5547(5) 0.2062(3) 0.35150(16) 0.0258(9) Uani 1 1 d . . .
C3 C -0.6268(5) 0.2897(3) 0.31781(17) 0.0283(10) Uani 1 1 d . . .
H3A H -0.6886 0.2735 0.2841 0.034 Uiso 1 1 calc R . .
C4 C -0.6057(5) 0.3962(3) 0.33496(17) 0.0293(10) Uani 1 1 d . . .
H4A H -0.6541 0.4521 0.3127 0.035 Uiso 1 1 calc R . .
C5 C -0.5144(5) 0.4217(3) 0.38439(17) 0.0299(10) Uani 1 1 d . . .
H5A H -0.5003 0.4944 0.3949 0.036 Uiso 1 1 calc R . .
C6 C -0.4425(5) 0.3393(3) 0.41909(15) 0.0214(9) Uani 1 1 d . . .
C7 C -0.4656(5) 0.2319(3) 0.40198(16) 0.0242(9) Uani 1 1 d . . .
H7A H -0.4204 0.1759 0.4248 0.029 Uiso 1 1 calc R . .
C8 C -0.3407(5) 0.3651(3) 0.47194(16) 0.0229(9) Uani 1 1 d . . .
C9 C -0.3327(6) 0.3063(3) 0.52176(17) 0.0325(10) Uani 1 1 d . . .
H9A H -0.3908 0.2413 0.5299 0.039 Uiso 1 1 calc R . .
C10 C -0.2179(6) 0.3671(3) 0.55662(17) 0.0291(10) Uani 1 1 d . . .
C11 C -0.1407(6) 0.3548(4) 0.61431(19) 0.0387(11) Uani 1 1 d . . .
N1A N -0.0616(4) 0.3461(3) 0.36204(13) 0.0258(8) Uani 1 1 d . . .
N2A N 0.0999(4) 0.3021(3) 0.45939(13) 0.0257(8) Uani 1 1 d . A .
C1A C -0.1424(6) 0.3727(4) 0.31366(17) 0.0328(10) Uani 1 1 d . . .
H1AA H -0.1706 0.4456 0.3068 0.039 Uiso 1 1 calc R . .
C2A C -0.1874(6) 0.2947(4) 0.27209(18) 0.0368(11) Uani 1 1 d . . .
H2AA H -0.2412 0.3163 0.2380 0.044 Uiso 1 1 calc R . .
C3A C -0.1519(6) 0.1879(4) 0.28214(18) 0.0374(11) Uani 1 1 d . . .
H3AA H -0.1812 0.1355 0.2550 0.045 Uiso 1 1 calc R . .
C4A C -0.0704(5) 0.1566(3) 0.33397(18) 0.0315(10) Uani 1 1 d . . .
C5A C -0.0258(6) 0.0464(4) 0.3500(2) 0.0375(11) Uani 1 1 d . A .
C6A C 0.0604(6) 0.0217(3) 0.3995(2) 0.0380(11) Uani 1 1 d . . .
C7A C 0.1057(6) 0.1069(3) 0.43939(18) 0.0318(10) Uani 1 1 d . A .
C8A C 0.1945(6) 0.0895(4) 0.4917(2) 0.0384(11) Uani 1 1 d . . .
H8AA H 0.2278 0.0194 0.5030 0.046 Uiso 1 1 calc R A .
C9A C 0.2314(6) 0.1773(4) 0.52610(19) 0.0369(11) Uani 1 1 d . A .
H9AA H 0.2879 0.1665 0.5612 0.044 Uiso 1 1 calc R . .
C10A C 0.1851(6) 0.2817(3) 0.50878(18) 0.0326(10) Uani 1 1 d . . .
H10A H 0.2143 0.3400 0.5324 0.039 Uiso 1 1 calc R A .
C11A C 0.0612(5) 0.2155(3) 0.42526(17) 0.0255(9) Uani 1 1 d . . .
C12A C -0.0266(5) 0.2391(3) 0.37258(17) 0.0265(9) Uani 1 1 d . A .
O1W O 0.4970(6) 0.3174(3) 0.14759(15) 0.0480(9) Uani 1 1 d D . .
H1WB H 0.589(6) 0.287(4) 0.142(2) 0.046(17) Uiso 1 1 d . . .
H1WA H 0.405(5) 0.266(3) 0.1590(19) 0.054(16) Uiso 1 1 d D . .
O2W O -0.2716(6) 0.6696(3) 0.31287(16) 0.0825(14) Uani 1 1 d . . .
H2WA H -0.1652 0.6465 0.3301 0.050 Uiso 1 1 d . . .
H2WB H -0.2709 0.6387 0.2723 0.050 Uiso 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
Cu1 N1 1.939(3) 3_566 ?
Cu1 O3 1.978(3) 3_566 ?
Cu1 N1A 1.992(3) . ?
Cu1 N2A 2.026(3) . ?
Cu1 N2 2.352(3) . ?
Cl1 C5A 1.745(4) . ?
Cl1' C6A 1.665(7) . ?
O1 C1 1.207(4) . ?
O2 C1 1.318(5) . ?
O2 H2A 0.9026 . ?
O3 C11 1.286(5) . ?
O3 Cu1 1.978(3) 3_566 ?
O4 C11 1.230(5) . ?
N1 C10 1.333(5) . ?
N1 N2 1.358(4) . ?
N1 Cu1 1.939(3) 3_566 ?
N2 C8 1.340(5) . ?
C1 C2 1.489(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.374(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.398(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(5) . ?
C6 C8 1.478(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.386(5) . ?
C9 C10 1.387(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.475(6) . ?
N1A C1A 1.319(5) . ?
N1A C12A 1.358(5) . ?
N2A C10A 1.338(5) . ?
N2A C11A 1.359(5) . ?
C1A C2A 1.407(5) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.354(6) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.406(6) . ?
C3A H3AA 0.9300 . ?
C4A C12A 1.395(5) . ?
C4A C5A 1.438(6) . ?
C5A C6A 1.354(6) . ?
C6A C7A 1.442(6) . ?
C7A C8A 1.404(6) . ?
C7A C11A 1.409(5) . ?
C8A C9A 1.372(6) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.383(6) . ?
C9A H9AA 0.9300 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.421(5) . ?
O1W H1WB 0.80(5) . ?
O1W H1WA 0.974(19) . ?
O2W H2WA 0.9243 . ?
O2W H2WB 1.0369 . ?

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 O3 82.32(12) 3_566 3_566 ?
N1 Cu1 N1A 164.74(13) 3_566 . ?
O3 Cu1 N1A 91.09(12) 3_566 . ?
N1 Cu1 N2A 99.52(13) 3_566 . ?
O3 Cu1 N2A 158.13(13) 3_566 . ?
N1A Cu1 N2A 81.58(13) . . ?
N1 Cu1 N2 95.71(12) 3_566 . ?
O3 Cu1 N2 109.32(12) 3_566 . ?
N1A Cu1 N2 99.46(12) . . ?
N2A Cu1 N2 92.25(12) . . ?
C1 O2 H2A 127.6 . . ?
C11 O3 Cu1 113.5(3) . 3_566 ?
C10 N1 N2 109.8(3) . . ?
C10 N1 Cu1 112.4(2) . 3_566 ?
N2 N1 Cu1 137.3(2) . 3_566 ?
C8 N2 N1 106.1(3) . . ?
C8 N2 Cu1 114.8(2) . . ?
N1 N2 Cu1 100.3(2) . . ?
O1 C1 O2 122.7(4) . . ?
O1 C1 C2 125.0(4) . . ?
O2 C1 C2 112.3(3) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 119.7(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C8 120.5(3) . . ?
C5 C6 C8 121.4(3) . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
N2 C8 C9 111.2(3) . . ?
N2 C8 C6 120.5(3) . . ?
C9 C8 C6 128.3(4) . . ?
C8 C9 C10 103.7(4) . . ?
C8 C9 H9A 128.1 . . ?
C10 C9 H9A 128.1 . . ?
N1 C10 C9 109.2(4) . . ?
N1 C10 C11 115.4(3) . . ?
C9 C10 C11 135.4(4) . . ?
O4 C11 O3 123.4(4) . . ?
O4 C11 C10 122.2(4) . . ?
O3 C11 C10 114.4(4) . . ?
C1A N1A C12A 118.6(3) . . ?
C1A N1A Cu1 127.8(3) . . ?
C12A N1A Cu1 113.7(3) . . ?
C10A N2A C11A 117.5(3) . . ?
C10A N2A Cu1 130.3(3) . . ?
C11A N2A Cu1 112.1(3) . . ?
N1A C1A C2A 122.3(4) . . ?
N1A C1A H1AA 118.9 . . ?
C2A C1A H1AA 118.9 . . ?
C3A C2A C1A 119.5(4) . . ?
C3A C2A H2AA 120.3 . . ?
C1A C2A H2AA 120.3 . . ?
C2A C3A C4A 119.5(4) . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A H3AA 120.2 . . ?
C12A C4A C3A 117.6(4) . . ?
C12A C4A C5A 117.3(4) . . ?
C3A C4A C5A 125.1(4) . . ?
C6A C5A C4A 122.5(4) . . ?
C6A C5A Cl1 119.6(4) . . ?
C4A C5A Cl1 117.8(3) . . ?
C5A C6A C7A 120.1(4) . . ?
C5A C6A Cl1' 125.5(4) . . ?
C7A C6A Cl1' 113.9(4) . . ?
C8A C7A C11A 117.0(4) . . ?
C8A C7A C6A 124.4(4) . . ?
C11A C7A C6A 118.6(4) . . ?
C9A C8A C7A 119.1(4) . . ?
C9A C8A H8AA 120.4 . . ?
C7A C8A H8AA 120.4 . . ?
C8A C9A C10A 120.3(4) . . ?
C8A C9A H9AA 119.9 . . ?
C10A C9A H9AA 119.9 . . ?
N2A C10A C9A 122.6(4) . . ?
N2A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
N2A C11A C7A 123.4(4) . . ?
N2A C11A C12A 116.7(3) . . ?
C7A C11A C12A 119.9(4) . . ?
N1A C12A C4A 122.6(4) . . ?
N1A C12A C11A 115.9(3) . . ?
C4A C12A C11A 121.5(4) . . ?
H1WB O1W H1WA 112(5) . . ?
H2WA O2W H2WB 105.4 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        28.99
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.100
